Program PWSCF v.5.3.0 (svn rev. 11974) starts on 3Jan2017 at 13:45:27 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 18 5 1724 1686 263 Max 19 19 6 1755 1721 276 Sum 673 673 199 62587 61109 9657 bravais-lattice index = 14 lattice parameter (alat) = 5.4898 a.u. unit-cell volume = 631.9507 (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 = 80.0000 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)= 5.489843 celldm(2)= 1.000000 celldm(3)= 4.410347 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 4.410347 ) 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 0.226740 ) PseudoPot. # 1 for Ru read from file: /users/gautes/Pseudo/Ru.rel-pbe-oncvpsp.UPF MD5 check sum: 58833c0d2965a9b0fe5de673113ce18e Pseudo is Norm-conserving, Zval = 16.0 Generated using ONCVPSP code by D. R. Hamann Using radial grid of 1584 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 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 Ru 16.00 101.07000 Ru( 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 ) ( 2.2051737 ) 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 ) ( 2.2051737 ) 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 ) ( 2.2051737 ) 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 ) ( 2.2051737 ) 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 ) ( 2.2051737 ) 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 ) ( 2.2051737 ) 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 ) ( 2.2051737 ) 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 ) ( 2.2051737 ) 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 ) ( 2.2051737 ) 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 ) ( 2.2051737 ) 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 ) ( 2.2051737 ) 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 ) ( 2.2051737 ) 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 0.0755798), wk = 0.0066667 k( 3) = ( 0.0000000 0.1154701 -0.0000000), wk = 0.0200000 k( 4) = ( 0.0000000 0.1154701 0.0755798), wk = 0.0400000 k( 5) = ( 0.0000000 0.2309401 -0.0000000), wk = 0.0200000 k( 6) = ( 0.0000000 0.2309401 0.0755798), wk = 0.0400000 k( 7) = ( 0.0000000 0.3464102 -0.0000000), wk = 0.0200000 k( 8) = ( 0.0000000 0.3464102 0.0755798), wk = 0.0400000 k( 9) = ( 0.0000000 0.4618802 -0.0000000), wk = 0.0200000 k( 10) = ( 0.0000000 0.4618802 0.0755798), wk = 0.0400000 k( 11) = ( 0.0000000 -0.5773503 0.0000000), wk = 0.0100000 k( 12) = ( 0.0000000 -0.5773503 0.0755798), wk = 0.0200000 k( 13) = ( 0.1000000 0.1732051 -0.0000000), wk = 0.0200000 k( 14) = ( 0.1000000 0.1732051 0.0755798), wk = 0.0400000 k( 15) = ( 0.1000000 0.2886751 -0.0000000), wk = 0.0400000 k( 16) = ( 0.1000000 0.2886751 0.0755798), wk = 0.0800000 k( 17) = ( 0.1000000 0.4041452 -0.0000000), wk = 0.0400000 k( 18) = ( 0.1000000 0.4041452 0.0755798), wk = 0.0800000 k( 19) = ( 0.1000000 0.5196152 -0.0000000), wk = 0.0400000 k( 20) = ( 0.1000000 0.5196152 0.0755798), wk = 0.0800000 k( 21) = ( 0.2000000 0.3464102 -0.0000000), wk = 0.0200000 k( 22) = ( 0.2000000 0.3464102 0.0755798), wk = 0.0400000 k( 23) = ( 0.2000000 0.4618802 -0.0000000), wk = 0.0400000 k( 24) = ( 0.2000000 0.4618802 0.0755798), wk = 0.0800000 k( 25) = ( 0.2000000 0.5773503 -0.0000000), wk = 0.0200000 k( 26) = ( 0.2000000 0.5773503 0.0755798), wk = 0.0400000 k( 27) = ( 0.3000000 0.5196152 -0.0000000), wk = 0.0200000 k( 28) = ( 0.3000000 0.5196152 0.0755798), 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: 62587 G-vectors FFT dimensions: ( 32, 32, 144) Smooth grid: 61109 G-vectors FFT dimensions: ( 32, 32, 144) Largest allocated arrays est. size (Mb) dimensions Kohn-Sham Wavefunctions 0.66 Mb ( 442, 98) NL pseudopotentials 0.74 Mb ( 221, 220) Each V/rho on FFT grid 0.06 Mb ( 4096) Each G-vector array 0.01 Mb ( 1728) G-vector shells 0.01 Mb ( 851) Largest temporary arrays est. size (Mb) dimensions Auxiliary wavefunctions 2.64 Mb ( 442, 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) Check: negative/imaginary core charge= -0.000002 0.000000 Initial potential from superposition of free atoms starting charge 81.99521, renormalised to 82.00000 Starting wfc are 128 randomized atomic wfcs total cpu time spent up to now is 3.1 secs per-process dynamical memory: 37.9 Mb Self-consistent Calculation iteration # 1 ecut= 80.00 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 10.6 secs total energy = -788.03506654 Ry Harris-Foulkes estimate = -792.63216441 Ry estimated scf accuracy < 5.65012335 Ry iteration # 2 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 6.89E-03, avg # of iterations = 3.0 total cpu time spent up to now is 20.2 secs total energy = -786.59135075 Ry Harris-Foulkes estimate = -797.21190477 Ry estimated scf accuracy < 31.12417648 Ry iteration # 3 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 6.89E-03, avg # of iterations = 3.1 total cpu time spent up to now is 28.4 secs total energy = -791.00443406 Ry Harris-Foulkes estimate = -792.02607800 Ry estimated scf accuracy < 3.86115595 Ry iteration # 4 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 4.71E-03, avg # of iterations = 2.1 total cpu time spent up to now is 34.5 secs total energy = -791.41995650 Ry Harris-Foulkes estimate = -791.43014522 Ry estimated scf accuracy < 0.04343533 Ry iteration # 5 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 5.30E-05, avg # of iterations = 5.6 total cpu time spent up to now is 44.5 secs total energy = -791.43043841 Ry Harris-Foulkes estimate = -791.43097583 Ry estimated scf accuracy < 0.00281396 Ry iteration # 6 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.43E-06, avg # of iterations = 4.4 total cpu time spent up to now is 52.1 secs total energy = -791.43071697 Ry Harris-Foulkes estimate = -791.43073208 Ry estimated scf accuracy < 0.00009412 Ry iteration # 7 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.15E-07, avg # of iterations = 3.3 total cpu time spent up to now is 59.8 secs total energy = -791.43073734 Ry Harris-Foulkes estimate = -791.43073918 Ry estimated scf accuracy < 0.00000608 Ry iteration # 8 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 7.42E-09, avg # of iterations = 2.0 total cpu time spent up to now is 66.4 secs total energy = -791.43073818 Ry Harris-Foulkes estimate = -791.43073825 Ry estimated scf accuracy < 0.00000038 Ry iteration # 9 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 4.68E-10, avg # of iterations = 2.8 total cpu time spent up to now is 73.2 secs End of self-consistent calculation k = 0.0000 0.0000 0.0000 ( 7659 PWs) bands (ev): -53.4517 -53.4517 -53.4514 -53.4514 -53.4330 -53.4330 -53.4326 -53.4326 -25.9904 -25.9904 -25.9851 -25.9851 -25.9249 -25.9249 -25.9198 -25.9198 -22.9851 -22.9851 -22.9750 -22.9750 -22.8630 -22.8630 -22.8521 -22.8521 -22.5485 -22.5485 -22.5471 -22.5471 -22.5277 -22.5277 -22.5264 -22.5264 5.2465 5.2465 5.5447 5.5447 8.0791 8.0791 9.2337 9.2337 10.5952 10.5952 11.8782 11.8782 13.0727 13.0727 13.1409 13.1409 14.7835 14.7835 14.9499 14.9499 15.0042 15.0042 15.1255 15.1255 15.1579 15.1579 15.2035 15.2035 15.2899 15.2899 15.4405 15.4405 15.5280 15.5280 15.6298 15.6298 15.6770 15.6770 15.9199 15.9199 16.4660 16.4660 16.5648 16.5648 16.7868 16.7868 16.7901 16.7901 17.5652 17.5652 17.7102 17.7102 19.9666 19.9666 20.1876 20.1876 21.3632 21.3632 21.3869 21.3869 21.9138 21.9138 21.9646 21.9646 23.3407 23.3407 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 0.0756 ( 7635 PWs) bands (ev): -53.4516 -53.4516 -53.4514 -53.4514 -53.4329 -53.4329 -53.4327 -53.4327 -25.9890 -25.9890 -25.9864 -25.9864 -25.9236 -25.9236 -25.9210 -25.9210 -22.9826 -22.9826 -22.9776 -22.9776 -22.8602 -22.8602 -22.8546 -22.8546 -22.5481 -22.5481 -22.5474 -22.5474 -22.5273 -22.5273 -22.5267 -22.5267 5.3115 5.3115 5.4590 5.4590 8.3129 8.3129 8.8537 8.8537 10.9977 10.9977 11.5988 11.5988 13.1049 13.1049 13.1346 13.1346 14.8904 14.8904 14.9669 14.9669 14.9952 14.9952 15.0843 15.0843 15.1512 15.1512 15.1845 15.1845 15.3227 15.3227 15.4324 15.4324 15.4429 15.4429 15.4721 15.4721 15.9311 15.9311 16.0347 16.0347 16.2619 16.2619 16.2671 16.2671 17.0529 17.0529 17.1399 17.1399 17.4065 17.4065 17.5366 17.5366 20.0189 20.0189 20.1289 20.1289 21.5067 21.5067 21.5385 21.5385 21.7811 21.7811 21.8260 21.8260 23.5003 23.5003 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 ( 7643 PWs) bands (ev): -53.4470 -53.4470 -53.4467 -53.4467 -53.4283 -53.4283 -53.4280 -53.4280 -25.9996 -25.9996 -25.9945 -25.9945 -25.9357 -25.9357 -25.9309 -25.9309 -22.9922 -22.9922 -22.9825 -22.9825 -22.8701 -22.8701 -22.8597 -22.8597 -22.5759 -22.5759 -22.5747 -22.5747 -22.5547 -22.5547 -22.5535 -22.5535 5.4359 5.4359 5.7162 5.7162 8.2968 8.2968 9.3447 9.3447 10.8532 10.8532 12.1073 12.1073 12.9669 12.9669 13.2199 13.2199 14.4323 14.4323 14.8114 14.8114 14.8822 14.8822 15.0157 15.0157 15.1272 15.1272 15.1605 15.1605 15.2946 15.2946 15.3560 15.3560 15.4479 15.4479 15.6020 15.6020 15.7750 15.7750 16.0519 16.0519 16.2937 16.2937 16.3677 16.3677 16.4598 16.4598 16.7845 16.7845 17.0583 17.0583 17.5894 17.5894 20.4869 20.4869 20.6589 20.6589 21.0604 21.0604 21.1342 21.1342 21.7476 21.7476 21.8097 21.8097 23.5653 23.5653 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 0.0756 ( 7632 PWs) bands (ev): -53.4469 -53.4469 -53.4468 -53.4468 -53.4282 -53.4282 -53.4281 -53.4281 -25.9983 -25.9983 -25.9958 -25.9958 -25.9344 -25.9344 -25.9321 -25.9321 -22.9899 -22.9899 -22.9851 -22.9851 -22.8674 -22.8674 -22.8622 -22.8622 -22.5756 -22.5756 -22.5750 -22.5750 -22.5543 -22.5543 -22.5537 -22.5537 5.4976 5.4976 5.6364 5.6364 8.5147 8.5147 9.0123 9.0123 11.2115 11.2115 11.7976 11.7976 13.0740 13.0740 13.1848 13.1848 14.5773 14.5773 14.8145 14.8145 14.8295 14.8295 14.9184 14.9184 15.1628 15.1628 15.2238 15.2238 15.2737 15.2737 15.3499 15.3499 15.3983 15.3983 15.4418 15.4418 15.9144 15.9144 16.0684 16.0684 16.1601 16.1601 16.2910 16.2910 16.6665 16.6665 16.9476 16.9476 17.0451 17.0451 17.4163 17.4163 20.4892 20.4892 20.5802 20.5802 21.2639 21.2639 21.3114 21.3114 21.5929 21.5929 21.6490 21.6490 23.7197 23.7197 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 ( 7629 PWs) bands (ev): -53.4347 -53.4347 -53.4344 -53.4344 -53.4161 -53.4161 -53.4159 -53.4159 -26.0245 -26.0245 -26.0202 -26.0202 -25.9647 -25.9647 -25.9607 -25.9607 -23.0128 -23.0128 -23.0044 -23.0044 -22.8924 -22.8924 -22.8835 -22.8835 -22.6424 -22.6424 -22.6411 -22.6411 -22.6215 -22.6215 -22.6204 -22.6204 5.9820 5.9820 6.2172 6.2172 8.8741 8.8741 9.6266 9.6266 11.4817 11.4817 12.5251 12.5251 12.6211 12.6211 13.3186 13.3186 13.9422 13.9422 14.0235 14.0235 14.3612 14.3612 14.6900 14.6900 14.7518 14.7518 14.8896 14.8896 15.2055 15.2055 15.4036 15.4036 15.5098 15.5098 15.6747 15.6747 15.7017 15.7017 15.8550 15.8550 16.1256 16.1256 16.1808 16.1808 16.5355 16.5355 16.7265 16.7265 17.0797 17.0797 17.4455 17.4455 20.4327 20.4327 20.5794 20.5794 20.6318 20.6318 21.3159 21.3159 21.4362 21.4362 22.5216 22.5216 23.7129 23.7129 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 0.0756 ( 7613 PWs) bands (ev): -53.4347 -53.4347 -53.4345 -53.4345 -53.4161 -53.4161 -53.4159 -53.4159 -26.0234 -26.0234 -26.0213 -26.0213 -25.9636 -25.9636 -25.9616 -25.9616 -23.0108 -23.0108 -23.0066 -23.0066 -22.8900 -22.8900 -22.8855 -22.8855 -22.6421 -22.6421 -22.6415 -22.6415 -22.6212 -22.6212 -22.6207 -22.6207 6.0350 6.0350 6.1519 6.1519 9.0438 9.0438 9.4119 9.4119 11.7006 11.7006 12.1368 12.1368 12.9180 12.9180 13.1775 13.1775 14.0784 14.0784 14.1855 14.1855 14.3354 14.3354 14.5355 14.5355 14.8250 14.8250 14.9056 14.9056 15.0287 15.0287 15.1777 15.1777 15.6283 15.6283 15.6684 15.6684 15.7042 15.7042 15.8111 15.8111 16.2244 16.2244 16.3059 16.3059 16.6130 16.6130 16.7072 16.7072 17.1277 17.1277 17.3102 17.3102 20.3994 20.3994 20.4663 20.4663 20.8014 20.8014 21.2241 21.2241 21.6750 21.6750 22.2274 22.2274 23.8353 23.8555 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 ( 7640 PWs) bands (ev): -53.4195 -53.4195 -53.4193 -53.4193 -53.4010 -53.4010 -53.4008 -53.4008 -26.0570 -26.0570 -26.0538 -26.0538 -26.0021 -26.0021 -25.9993 -25.9993 -23.0434 -23.0434 -23.0372 -23.0372 -22.9303 -22.9303 -22.9242 -22.9242 -22.7101 -22.7101 -22.7084 -22.7084 -22.6954 -22.6954 -22.6941 -22.6941 6.8259 6.8259 7.0148 7.0148 9.5603 9.5603 9.9654 9.9654 11.8651 11.8651 11.8937 11.8937 12.4812 12.4812 12.8578 12.8578 13.1943 13.1943 13.5013 13.5013 13.9168 13.9168 14.2210 14.2210 14.4964 14.4964 14.8013 14.8013 14.8343 14.8343 15.2968 15.2968 15.3559 15.3559 15.7157 15.7157 15.8558 15.8558 15.9270 15.9270 16.0671 16.0671 16.6262 16.6262 17.1548 17.1548 17.3385 17.3385 17.7560 17.7560 17.8131 17.8131 19.9351 19.9351 20.0186 20.0186 20.4293 20.4293 21.1093 21.1093 21.6616 21.6616 22.7921 22.7921 23.5573 23.5573 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 0.0756 ( 7618 PWs) bands (ev): -53.4194 -53.4194 -53.4193 -53.4193 -53.4010 -53.4010 -53.4009 -53.4009 -26.0562 -26.0562 -26.0546 -26.0546 -26.0013 -26.0013 -25.9999 -25.9999 -23.0419 -23.0419 -23.0388 -23.0388 -22.9287 -22.9287 -22.9256 -22.9256 -22.7097 -22.7097 -22.7088 -22.7088 -22.6950 -22.6950 -22.6944 -22.6944 6.8695 6.8695 6.9636 6.9636 9.6618 9.6618 9.8637 9.8637 11.8629 11.8629 11.8804 11.8804 12.5673 12.5673 12.7394 12.7394 13.3512 13.3512 13.5366 13.5366 13.8854 13.8854 14.1625 14.1625 14.3146 14.3146 14.5740 14.5740 15.0513 15.0513 15.2405 15.2405 15.7075 15.7075 15.7602 15.7602 15.8196 15.8196 15.9955 15.9955 16.0871 16.0871 16.2960 16.2960 17.2574 17.2574 17.3250 17.3250 17.7699 17.7699 17.7989 17.7989 19.9890 19.9890 20.2009 20.2009 20.2719 20.2719 20.8117 20.8117 21.9902 21.9902 22.5178 22.5178 23.6651 23.6651 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 ( 7628 PWs) bands (ev): -53.4071 -53.4071 -53.4070 -53.4070 -53.3888 -53.3888 -53.3886 -53.3886 -26.0844 -26.0844 -26.0826 -26.0826 -26.0337 -26.0337 -26.0318 -26.0318 -23.0732 -23.0732 -23.0697 -23.0697 -22.9720 -22.9720 -22.9688 -22.9688 -22.7507 -22.7507 -22.7485 -22.7485 -22.7465 -22.7465 -22.7452 -22.7452 7.8746 7.8746 8.0641 8.0641 9.7626 9.7626 10.3570 10.3570 10.8086 10.8086 11.2963 11.2963 12.0686 12.0686 12.2979 12.2979 12.9859 12.9859 13.0333 13.0333 13.8378 13.8378 13.8632 13.8632 14.1899 14.1899 14.5143 14.5143 14.7073 14.7073 14.8597 14.8597 15.1010 15.1010 16.1371 16.1371 16.3669 16.3669 16.7804 16.7804 17.0262 17.0262 17.1512 17.1512 17.3886 17.3886 18.3440 18.3440 18.6332 18.6332 18.6503 18.6503 19.5501 19.5501 19.7377 19.7377 20.3805 20.3805 20.8189 20.8189 21.3000 21.3000 21.6897 21.6897 23.6281 23.6281 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 0.9998 0.9998 0.9994 0.9994 0.0000 0.0000 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 0.0756 ( 7632 PWs) bands (ev): -53.4071 -53.4071 -53.4070 -53.4070 -53.3887 -53.3887 -53.3887 -53.3887 -26.0840 -26.0840 -26.0830 -26.0830 -26.0332 -26.0332 -26.0323 -26.0323 -23.0724 -23.0724 -23.0706 -23.0706 -22.9712 -22.9712 -22.9696 -22.9696 -22.7502 -22.7502 -22.7492 -22.7492 -22.7461 -22.7461 -22.7454 -22.7454 7.9182 7.9182 8.0126 8.0126 9.8626 9.8626 10.1236 10.1236 11.0501 11.0501 11.2630 11.2630 12.0977 12.0977 12.2197 12.2197 13.0099 13.0099 13.0534 13.0534 13.7169 13.7169 13.8676 13.8676 13.9442 13.9442 14.2260 14.2260 15.1075 15.1075 15.3511 15.3511 15.5508 15.5508 15.7653 15.7653 16.0167 16.0167 16.3387 16.3387 17.0127 17.0127 17.1651 17.1651 17.9210 17.9210 18.2589 18.2589 18.6359 18.6359 18.6447 18.6447 19.7810 19.7810 19.8734 19.8734 20.1694 20.1694 20.4152 20.4152 21.4372 21.4372 21.6222 21.6222 23.9239 23.9240 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 0.9998 0.9998 0.9996 0.9996 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000-0.5774 0.0000 ( 7642 PWs) bands (ev): -53.4024 -53.4024 -53.4023 -53.4023 -53.3841 -53.3841 -53.3840 -53.3840 -26.0952 -26.0952 -26.0939 -26.0939 -26.0459 -26.0459 -26.0447 -26.0447 -23.0859 -23.0859 -23.0840 -23.0840 -22.9901 -22.9901 -22.9887 -22.9887 -22.7640 -22.7640 -22.7628 -22.7628 -22.7627 -22.7627 -22.7605 -22.7605 8.7873 8.7873 9.0974 9.0974 9.2300 9.2300 9.6386 9.6386 10.6057 10.6057 11.1290 11.1290 11.6589 11.6589 12.2700 12.2700 12.8369 12.8369 12.8859 12.8859 13.7039 13.7039 14.0288 14.0288 14.0762 14.0762 14.3962 14.3962 14.4647 14.4647 14.7045 14.7045 15.0060 15.0060 16.5001 16.5001 16.5258 16.5258 16.9725 16.9725 17.3028 17.3028 17.7218 17.7218 18.1115 18.1115 18.8656 18.8656 19.0260 19.0260 19.0616 19.0616 19.3655 19.3655 19.9274 19.9274 20.4427 20.4427 20.6441 20.6441 20.7266 20.7266 20.8277 20.8277 23.2008 23.2008 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 0.0002 0.0002 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 0.0756 ( 7642 PWs) bands (ev): -53.4024 -53.4024 -53.4023 -53.4023 -53.3841 -53.3841 -53.3840 -53.3840 -26.0949 -26.0949 -26.0942 -26.0942 -26.0457 -26.0457 -26.0450 -26.0450 -23.0854 -23.0854 -23.0844 -23.0844 -22.9898 -22.9898 -22.9891 -22.9891 -22.7638 -22.7638 -22.7635 -22.7635 -22.7618 -22.7618 -22.7609 -22.7609 8.8525 8.8525 9.0029 9.0029 9.3136 9.3136 9.5054 9.5054 10.7868 10.7868 11.0507 11.0507 11.7954 11.7954 12.1113 12.1113 12.8822 12.8822 12.8990 12.8990 13.7226 13.7226 13.7374 13.7374 13.8115 13.8115 14.0994 14.0994 15.0461 15.0461 15.2575 15.2575 15.4772 15.4772 15.9889 15.9889 16.1326 16.1326 16.3091 16.3091 17.7219 17.7219 18.0703 18.0703 18.3343 18.3343 18.7722 18.7722 19.0364 19.0364 19.0535 19.0535 19.5329 19.5329 20.0057 20.0057 20.1599 20.1599 20.2609 20.2609 20.7854 20.7854 20.8274 20.8274 23.7736 23.7736 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 0.1738 0.1738 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 ( 7636 PWs) bands (ev): -53.4385 -53.4385 -53.4382 -53.4382 -53.4199 -53.4199 -53.4196 -53.4196 -26.0167 -26.0167 -26.0121 -26.0121 -25.9556 -25.9556 -25.9513 -25.9513 -23.0058 -23.0058 -22.9970 -22.9970 -22.8845 -22.8845 -22.8749 -22.8749 -22.6239 -22.6239 -22.6215 -22.6215 -22.6026 -22.6026 -22.6000 -22.6000 5.8039 5.8039 6.0525 6.0525 8.6968 8.6968 9.5425 9.5425 11.3053 11.3053 12.4993 12.4993 12.7022 12.7022 13.3357 13.3357 14.0857 14.0857 14.4915 14.4915 14.5150 14.5150 14.6774 14.6774 14.8467 14.8467 14.8897 14.8897 15.0030 15.0030 15.2665 15.2665 15.5921 15.5921 15.6658 15.6658 15.6859 15.6859 16.0401 16.0401 16.1888 16.1888 16.4007 16.4007 16.4611 16.4611 16.6114 16.6114 16.9420 16.9420 17.4364 17.4364 20.6222 20.6222 20.7155 20.7155 20.7835 20.7835 21.0496 21.0496 21.4660 21.4660 22.2386 22.2386 23.8016 23.8018 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 0.0756 ( 7624 PWs) bands (ev): -53.4384 -53.4384 -53.4383 -53.4383 -53.4198 -53.4198 -53.4197 -53.4197 -26.0157 -26.0157 -26.0132 -26.0132 -25.9545 -25.9545 -25.9522 -25.9522 -23.0038 -23.0038 -22.9993 -22.9993 -22.8819 -22.8819 -22.8772 -22.8772 -22.6238 -22.6238 -22.6216 -22.6216 -22.6025 -22.6025 -22.6001 -22.6001 5.8595 5.8595 5.9829 5.9829 8.8824 8.8824 9.2928 9.2928 11.5738 11.5738 12.0874 12.0874 12.9923 12.9923 13.2341 13.2341 14.2428 14.2428 14.4729 14.4729 14.6098 14.6098 14.6543 14.6543 14.8048 14.8048 14.8859 14.8859 14.9080 14.9080 15.0760 15.0760 15.6507 15.6507 15.7046 15.7046 15.7495 15.7495 15.9096 15.9096 16.2760 16.2760 16.3114 16.3114 16.5922 16.5922 16.6127 16.6127 17.0646 17.0646 17.3043 17.3043 20.6023 20.6023 20.6222 20.6222 20.8499 20.8499 21.1802 21.1802 21.5420 21.5420 22.0055 22.0055 23.9280 23.9281 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 ( 7615 PWs) bands (ev): -53.4248 -53.4248 -53.4245 -53.4245 -53.4063 -53.4063 -53.4060 -53.4060 -26.0457 -26.0457 -26.0414 -26.0414 -25.9891 -25.9891 -25.9850 -25.9850 -23.0301 -23.0301 -23.0227 -23.0227 -22.9123 -22.9123 -22.9049 -22.9049 -22.6944 -22.6944 -22.6893 -22.6893 -22.6761 -22.6761 -22.6701 -22.6701 6.5008 6.5008 6.7022 6.7022 9.3505 9.3505 9.8596 9.8596 11.8917 11.8917 12.2022 12.2022 12.8880 12.8880 13.2409 13.2409 13.5192 13.5192 13.6288 13.6288 14.0213 14.0213 14.2475 14.2475 14.4464 14.4464 14.6093 14.6093 14.6961 14.6961 15.0848 15.0848 15.4119 15.4119 15.4859 15.4859 15.7150 15.7150 15.7914 15.7914 16.2066 16.2066 16.4982 16.4982 16.9782 16.9782 17.1354 17.1354 17.5604 17.5604 17.6467 17.6467 20.0504 20.0504 20.2603 20.2603 20.5849 20.5849 20.9615 20.9615 21.6859 21.6859 23.3086 23.3086 23.4005 23.4005 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 0.0756 ( 7612 PWs) bands (ev): -53.4247 -53.4247 -53.4246 -53.4246 -53.4062 -53.4062 -53.4061 -53.4061 -26.0451 -26.0451 -26.0421 -26.0421 -25.9885 -25.9885 -25.9856 -25.9856 -23.0286 -23.0286 -23.0244 -23.0244 -22.9105 -22.9105 -22.9065 -22.9065 -22.6944 -22.6944 -22.6894 -22.6894 -22.6761 -22.6761 -22.6701 -22.6701 6.5470 6.5470 6.6473 6.6473 9.4743 9.4743 9.7273 9.7273 11.9718 11.9718 12.1259 12.1259 12.9155 12.9155 13.0615 13.0615 13.7358 13.7358 13.8361 13.8361 13.9933 13.9933 14.1836 14.1836 14.3862 14.3862 14.4545 14.4545 14.6961 14.6961 14.9710 14.9710 15.4052 15.4052 15.5091 15.5091 15.7197 15.7197 16.0211 16.0211 16.2444 16.2444 16.3411 16.3411 17.0129 17.0129 17.1313 17.1313 17.5842 17.5842 17.6536 17.6536 20.1549 20.1549 20.2747 20.2747 20.4258 20.4258 20.7700 20.7700 22.0781 22.0781 22.7588 22.7588 23.6725 23.6726 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 ( 7640 PWs) bands (ev): -53.4109 -53.4109 -53.4108 -53.4108 -53.3926 -53.3926 -53.3924 -53.3924 -26.0765 -26.0765 -26.0718 -26.0718 -26.0243 -26.0243 -26.0198 -26.0198 -23.0581 -23.0581 -23.0527 -23.0527 -22.9494 -22.9494 -22.9450 -22.9450 -22.7520 -22.7520 -22.7451 -22.7451 -22.7425 -22.7425 -22.7336 -22.7336 7.4560 7.4560 7.6281 7.6281 9.8880 9.8880 10.2217 10.2217 11.5506 11.5506 11.6065 11.6065 12.4766 12.4766 12.5459 12.5459 13.2110 13.2110 13.2698 13.2698 13.5347 13.5347 13.7500 13.7500 14.1770 14.1770 14.3611 14.3611 14.7009 14.7009 15.0670 15.0670 15.1911 15.1911 15.7837 15.7837 15.9996 15.9996 16.1361 16.1361 16.2199 16.2199 16.9167 16.9167 17.1259 17.1259 18.0567 18.0567 18.5322 18.5322 18.7271 18.7271 19.7476 19.7476 19.8605 19.8605 20.4021 20.4021 20.6756 20.6756 21.7625 21.7625 22.2379 22.2379 23.5901 23.5901 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 0.8522 0.8522 0.0000 0.0000 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 0.0756 ( 7640 PWs) bands (ev): -53.4109 -53.4109 -53.4108 -53.4108 -53.3925 -53.3925 -53.3924 -53.3924 -26.0763 -26.0763 -26.0720 -26.0720 -26.0241 -26.0241 -26.0200 -26.0200 -23.0572 -23.0572 -23.0536 -23.0536 -22.9484 -22.9484 -22.9460 -22.9460 -22.7519 -22.7519 -22.7454 -22.7454 -22.7424 -22.7424 -22.7336 -22.7336 7.4960 7.4960 7.5818 7.5818 9.9667 9.9667 10.1320 10.1320 11.5855 11.5855 11.6126 11.6126 12.4952 12.4952 12.5414 12.5414 13.1839 13.1839 13.3097 13.3097 13.5762 13.5762 13.6672 13.6672 14.0820 14.0820 14.1759 14.1759 14.9297 14.9297 15.0639 15.0639 15.4675 15.4675 15.7166 15.7166 15.9922 15.9922 16.0648 16.0648 16.2334 16.2334 16.4844 16.4844 17.6129 17.6129 17.9206 17.9206 18.6040 18.6040 18.7028 18.7028 19.7677 19.7677 20.0699 20.0699 20.1383 20.1383 20.4666 20.4666 21.9413 21.9413 22.1747 22.1747 23.7672 23.7673 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 0.9718 0.9718 0.0000 0.0000 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 ( 7647 PWs) bands (ev): -53.4024 -53.4024 -53.4023 -53.4023 -53.3841 -53.3841 -53.3840 -53.3840 -26.0963 -26.0963 -26.0910 -26.0910 -26.0469 -26.0469 -26.0418 -26.0418 -23.0777 -23.0777 -23.0741 -23.0741 -22.9779 -22.9779 -22.9761 -22.9761 -22.7798 -22.7798 -22.7790 -22.7790 -22.7727 -22.7727 -22.7689 -22.7689 8.5405 8.5405 8.7657 8.7657 9.6348 9.6348 10.2184 10.2184 10.6137 10.6137 11.2222 11.2222 11.9064 11.9064 12.3946 12.3946 12.9239 12.9239 13.0540 13.0540 13.1850 13.1850 13.7983 13.7983 13.9951 13.9951 14.1816 14.1816 14.6246 14.6246 14.7647 14.7647 15.0833 15.0833 16.2474 16.2474 16.3924 16.3924 16.6906 16.6906 16.8635 16.8635 17.1724 17.1724 17.5435 17.5435 18.9666 18.9666 19.0757 19.0757 19.5761 19.5761 19.7339 19.7339 19.8578 19.8578 20.3403 20.3403 20.4605 20.4605 21.1318 21.1318 21.2556 21.2556 22.9677 22.9677 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 0.0756 ( 7642 PWs) bands (ev): -53.4024 -53.4024 -53.4023 -53.4023 -53.3841 -53.3841 -53.3840 -53.3840 -26.0963 -26.0963 -26.0911 -26.0911 -26.0468 -26.0468 -26.0419 -26.0419 -23.0774 -23.0774 -23.0744 -23.0744 -22.9775 -22.9775 -22.9765 -22.9765 -22.7796 -22.7796 -22.7792 -22.7792 -22.7727 -22.7727 -22.7689 -22.7689 8.5911 8.5911 8.7028 8.7028 9.7290 9.7290 9.9807 9.9807 10.8723 10.8723 11.1426 11.1426 12.0373 12.0373 12.2948 12.2948 12.9236 12.9236 12.9728 12.9728 13.3368 13.3368 13.4444 13.4444 13.9109 13.9109 14.0724 14.0724 14.9005 14.9005 15.1365 15.1365 15.6086 15.6086 15.7994 15.7994 15.9218 15.9218 16.3188 16.3188 17.0601 17.0601 17.2057 17.2057 18.1003 18.1003 18.6599 18.6599 19.3763 19.3763 19.5401 19.5401 19.7145 19.7145 19.8824 19.8824 20.0851 20.0851 20.3879 20.3879 21.1415 21.1415 21.1897 21.1897 23.4456 23.4456 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 0.9988 0.9988 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 ( 7622 PWs) bands (ev): -53.4124 -53.4124 -53.4122 -53.4122 -53.3940 -53.3940 -53.3938 -53.3938 -26.0733 -26.0733 -26.0671 -26.0671 -26.0206 -26.0206 -26.0147 -26.0147 -23.0493 -23.0493 -23.0426 -23.0426 -22.9356 -22.9356 -22.9301 -22.9301 -22.7592 -22.7592 -22.7492 -22.7492 -22.7452 -22.7452 -22.7324 -22.7324 7.3145 7.3145 7.4816 7.4816 9.9390 9.9390 10.1918 10.1918 11.8763 11.8763 11.9558 11.9558 12.9129 12.9129 13.0006 13.0006 13.1310 13.1310 13.2568 13.2568 13.2878 13.2878 13.7250 13.7250 13.7944 13.7944 14.4062 14.4062 14.4682 14.4682 15.1390 15.1390 15.1667 15.1667 15.4783 15.4783 15.6065 15.6065 15.7199 15.7199 16.1695 16.1695 16.7621 16.7621 17.0099 17.0099 18.0283 18.0283 18.5873 18.5873 18.8521 18.8521 19.8298 19.8298 20.0198 20.0198 20.4219 20.4219 20.4890 20.4890 21.9819 21.9819 22.6210 22.6210 23.3480 23.3480 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 0.0006 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 = 0.2000 0.3464 0.0756 ( 7645 PWs) bands (ev): -53.4124 -53.4124 -53.4123 -53.4123 -53.3940 -53.3940 -53.3939 -53.3939 -26.0732 -26.0732 -26.0674 -26.0674 -26.0204 -26.0204 -26.0149 -26.0149 -23.0486 -23.0486 -23.0435 -23.0435 -22.9345 -22.9345 -22.9312 -22.9312 -22.7592 -22.7592 -22.7493 -22.7493 -22.7452 -22.7452 -22.7324 -22.7324 7.3535 7.3535 7.4368 7.4368 10.0054 10.0054 10.1322 10.1322 11.8948 11.8948 11.9343 11.9343 12.8663 12.8663 12.9574 12.9574 13.0862 13.0862 13.2403 13.2403 13.5719 13.5719 13.6596 13.6596 13.9939 13.9939 14.1538 14.1538 14.4812 14.4812 14.8260 14.8260 15.2623 15.2623 15.4063 15.4063 15.6949 15.6949 15.9402 15.9402 16.2846 16.2846 16.3751 16.3751 17.4839 17.4839 17.8137 17.8137 18.6986 18.6986 18.8181 18.8181 19.7610 19.7610 20.0315 20.0315 20.2127 20.2127 20.4560 20.4560 22.2565 22.2565 22.5773 22.5773 23.4871 23.4871 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 0.9791 0.9791 0.0072 0.0072 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2000 0.4619-0.0000 ( 7647 PWs) bands (ev): -53.4024 -53.4024 -53.4023 -53.4023 -53.3841 -53.3841 -53.3840 -53.3840 -26.0965 -26.0965 -26.0880 -26.0880 -26.0467 -26.0467 -26.0387 -26.0387 -23.0630 -23.0630 -23.0565 -23.0565 -22.9533 -22.9533 -22.9504 -22.9504 -22.8107 -22.8107 -22.8021 -22.8021 -22.7981 -22.7981 -22.7841 -22.7841 8.3419 8.3419 8.5111 8.5111 10.1984 10.1984 10.5994 10.5994 11.1035 11.1035 11.4280 11.4280 12.2623 12.2623 12.4014 12.4014 12.6627 12.6627 13.0793 13.0793 13.3284 13.3284 13.3771 13.3771 13.5672 13.5672 14.3799 14.3799 14.4180 14.4180 14.8444 14.8444 15.2625 15.2625 15.8207 15.8207 15.9202 15.9202 16.1448 16.1448 16.2392 16.2392 16.4993 16.4993 17.2782 17.2782 19.1301 19.1301 19.2087 19.2087 19.6544 19.6544 19.9753 19.9753 20.0545 20.0545 20.2469 20.2469 20.3866 20.3866 21.4402 21.4402 22.1801 22.1801 22.5957 22.5957 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 0.4619 0.0756 ( 7641 PWs) bands (ev): -53.4024 -53.4024 -53.4023 -53.4023 -53.3841 -53.3841 -53.3840 -53.3840 -26.0964 -26.0964 -26.0880 -26.0880 -26.0467 -26.0467 -26.0388 -26.0388 -23.0628 -23.0628 -23.0568 -23.0568 -22.9527 -22.9527 -22.9510 -22.9510 -22.8107 -22.8107 -22.8021 -22.8021 -22.7981 -22.7981 -22.7841 -22.7841 8.3813 8.3813 8.4656 8.4656 10.2742 10.2742 10.4618 10.4618 11.2278 11.2278 11.3786 11.3786 12.3199 12.3199 12.3935 12.3935 12.6871 12.6871 12.9024 12.9024 13.2624 13.2624 13.4494 13.4494 13.9209 13.9209 14.1163 14.1163 14.4112 14.4112 14.6544 14.6544 15.4840 15.4840 15.6851 15.6851 15.9666 15.9666 16.0693 16.0693 16.2987 16.2987 16.4685 16.4685 17.7659 17.7659 18.4755 18.4755 19.4743 19.4743 19.6605 19.6605 19.7927 19.7927 20.1045 20.1045 20.2815 20.2815 20.3500 20.3500 21.6392 21.6392 22.0002 22.0002 22.9684 22.9684 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 ( 7644 PWs) bands (ev): -53.3986 -53.3986 -53.3985 -53.3985 -53.3803 -53.3803 -53.3802 -53.3802 -26.1054 -26.1054 -26.0960 -26.0960 -26.0568 -26.0568 -26.0479 -26.0479 -23.0677 -23.0677 -23.0613 -23.0613 -22.9595 -22.9595 -22.9587 -22.9587 -22.8299 -22.8299 -22.8241 -22.8241 -22.8169 -22.8169 -22.8043 -22.8043 9.2636 9.2636 9.5162 9.5162 9.6812 9.6812 10.0399 10.0399 10.9053 10.9053 11.2544 11.2544 11.8762 11.8762 12.2478 12.2478 12.4745 12.4745 12.8257 12.8257 13.3978 13.3978 13.4373 13.4373 13.5335 13.5335 14.2946 14.2946 14.3766 14.3766 14.7279 14.7279 15.2283 15.2283 16.0256 16.0256 16.1827 16.1827 16.2259 16.2259 16.5144 16.5144 16.6924 16.6924 17.4508 17.4508 19.2336 19.2336 19.6394 19.6394 19.6656 19.6656 19.6922 19.6922 19.7889 19.7889 20.2150 20.2150 21.0218 21.0218 21.5277 21.5277 21.8923 21.8923 22.1306 22.1306 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 0.0756 ( 7656 PWs) bands (ev): -53.3985 -53.3985 -53.3985 -53.3985 -53.3803 -53.3803 -53.3802 -53.3802 -26.1054 -26.1054 -26.0960 -26.0960 -26.0568 -26.0568 -26.0479 -26.0479 -23.0676 -23.0676 -23.0613 -23.0613 -22.9593 -22.9593 -22.9589 -22.9589 -22.8298 -22.8298 -22.8241 -22.8241 -22.8169 -22.8169 -22.8043 -22.8043 9.3185 9.3185 9.4424 9.4424 9.7550 9.7550 9.9261 9.9261 11.0201 11.0201 11.1948 11.1948 12.0110 12.0110 12.2055 12.2055 12.4955 12.4955 12.6696 12.6696 13.2536 13.2536 13.4195 13.4195 13.9579 13.9579 14.0696 14.0696 14.3422 14.3422 14.6543 14.6543 15.6137 15.6137 15.6792 15.6792 16.0374 16.0374 16.1801 16.1801 16.6323 16.6323 16.7625 16.7625 17.9009 17.9009 18.7233 18.7233 19.3530 19.3530 19.4055 19.4055 19.9740 19.9740 20.1184 20.1184 20.3729 20.3729 20.8561 20.8561 21.5602 21.5602 21.7291 21.7291 22.6598 22.6598 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 0.8844 0.8844 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 ( 7666 PWs) bands (ev): -53.3971 -53.3971 -53.3971 -53.3971 -53.3788 -53.3788 -53.3788 -53.3788 -26.1086 -26.1086 -26.0976 -26.0976 -26.0603 -26.0603 -26.0499 -26.0499 -23.0591 -23.0591 -23.0502 -23.0502 -22.9399 -22.9399 -22.9356 -22.9356 -22.8661 -22.8661 -22.8479 -22.8479 -22.8472 -22.8472 -22.8231 -22.8231 9.3760 9.3760 9.5808 9.5808 10.2522 10.2522 10.6238 10.6238 10.9136 10.9136 11.2402 11.2402 11.3413 11.3413 11.5726 11.5726 12.6775 12.6775 13.0939 13.0939 13.1204 13.1204 13.5080 13.5080 13.6138 13.6138 13.8765 13.8765 14.5989 14.5989 14.7227 14.7227 15.5108 15.5108 15.5846 15.5846 15.9478 15.9478 16.1954 16.1954 16.2898 16.2898 16.4442 16.4442 17.4288 17.4288 19.3160 19.3160 19.3490 19.3490 19.5395 19.5395 19.5832 19.5832 19.8591 19.8591 20.3308 20.3308 21.2450 21.2450 21.6830 21.6830 22.0727 22.0727 22.7849 22.7849 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 0.0756 ( 7669 PWs) bands (ev): -53.3971 -53.3971 -53.3971 -53.3971 -53.3788 -53.3788 -53.3788 -53.3788 -26.1086 -26.1086 -26.0976 -26.0976 -26.0603 -26.0603 -26.0500 -26.0500 -23.0591 -23.0591 -23.0502 -23.0502 -22.9399 -22.9399 -22.9357 -22.9357 -22.8661 -22.8661 -22.8480 -22.8480 -22.8472 -22.8472 -22.8231 -22.8231 9.4219 9.4219 9.5234 9.5234 10.3227 10.3227 10.4926 10.4926 11.0359 11.0359 11.1972 11.1972 11.3754 11.3754 11.4800 11.4800 12.8672 12.8672 13.0423 13.0423 13.1204 13.1204 13.4007 13.4007 13.8515 13.8515 13.9494 13.9494 14.3457 14.3457 14.4140 14.4140 15.5319 15.5319 15.5783 15.5783 16.1432 16.1432 16.2215 16.2215 16.3449 16.3449 16.4646 16.4646 17.8006 17.8006 18.6361 18.6361 19.2454 19.2454 19.2992 19.2992 19.7785 19.7785 19.8535 19.8535 20.8341 20.8341 21.1932 21.1932 21.9529 21.9529 22.1763 22.1763 22.6841 22.6841 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 0.9998 0.9998 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 18.7510 ev ! total energy = -791.43073825 Ry Harris-Foulkes estimate = -791.43073825 Ry estimated scf accuracy < 6.6E-09 Ry The total energy is the sum of the following terms: one-electron contribution = -207.84256269 Ry hartree contribution = 154.11444487 Ry xc contribution = -98.54599206 Ry ewald contribution = -639.15651299 Ry smearing contrib. (-TS) = -0.00011538 Ry convergence has been achieved in 9 iterations Writing output data file B3Ru2.save init_run : 2.50s CPU 2.59s WALL ( 1 calls) electrons : 67.38s CPU 70.16s WALL ( 1 calls) Called by init_run: wfcinit : 2.35s CPU 2.41s WALL ( 1 calls) potinit : 0.02s CPU 0.02s WALL ( 1 calls) Called by electrons: c_bands : 60.33s CPU 62.93s WALL ( 9 calls) sum_band : 6.60s CPU 6.73s WALL ( 9 calls) v_of_rho : 0.02s CPU 0.03s WALL ( 10 calls) v_h : 0.00s CPU 0.00s WALL ( 10 calls) v_xc : 0.02s CPU 0.03s WALL ( 10 calls) newd : 0.40s CPU 0.41s WALL ( 10 calls) mix_rho : 0.03s CPU 0.03s WALL ( 9 calls) Called by c_bands: init_us_2 : 0.25s CPU 0.27s WALL ( 532 calls) cegterg : 57.42s CPU 59.87s WALL ( 252 calls) Called by sum_band: sum_band:bec : 0.24s CPU 0.24s WALL ( 252 calls) addusdens : 0.01s CPU 0.04s WALL ( 9 calls) Called by *egterg: h_psi : 32.56s CPU 33.25s WALL ( 1071 calls) s_psi : 2.14s CPU 2.13s WALL ( 1071 calls) g_psi : 0.14s CPU 0.11s WALL ( 791 calls) cdiaghg : 15.42s CPU 15.57s WALL ( 1043 calls) cegterg:over : 3.54s CPU 3.50s WALL ( 791 calls) cegterg:upda : 2.73s CPU 2.80s WALL ( 791 calls) cegterg:last : 0.97s CPU 1.03s WALL ( 252 calls) cdiaghg:chol : 0.88s CPU 0.93s WALL ( 1043 calls) cdiaghg:inve : 0.67s CPU 0.67s WALL ( 1043 calls) cdiaghg:para : 1.24s CPU 1.21s WALL ( 2086 calls) Called by h_psi: h_psi:vloc : 25.02s CPU 25.62s WALL ( 1071 calls) h_psi:vnl : 7.41s CPU 7.46s WALL ( 1071 calls) add_vuspsi : 3.70s CPU 3.81s WALL ( 1071 calls) General routines calbec : 4.92s CPU 4.94s WALL ( 1323 calls) fft : 0.06s CPU 0.06s WALL ( 294 calls) ffts : 0.02s CPU 0.01s WALL ( 76 calls) fftw : 27.84s CPU 28.40s WALL ( 324800 calls) interpolate : 0.04s CPU 0.03s WALL ( 76 calls) Parallel routines fft_scatter : 12.06s CPU 12.34s WALL ( 325170 calls) PWSCF : 1m13.74s CPU 1m18.42s WALL This run was terminated on: 13:46:46 3Jan2017 =------------------------------------------------------------------------------= JOB DONE. =------------------------------------------------------------------------------=