Program PWSCF v.5.3.0 (svn rev. 11974) starts on 3Jan2017 at 13:45:25 This program is part of the open-source Quantum ESPRESSO suite for quantum simulation of materials; please cite "P. Giannozzi et al., J. Phys.:Condens. Matter 21 395502 (2009); URL http://www.quantum-espresso.org", in publications or presentations arising from this work. More details at http://www.quantum-espresso.org/quote Parallel version (MPI), running on 36 processors R & G space division: proc/nbgrp/npool/nimage = 36 Waiting for input... Reading input from standard input Current dimensions of program PWSCF are: Max number of different atomic species (ntypx) = 10 Max number of k-points (npk) = 40000 Max angular momentum in pseudopotentials (lmaxx) = 3 file 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 1685 263 Max 19 19 6 1753 1715 276 Sum 673 673 199 62527 61061 9657 bravais-lattice index = 14 lattice parameter (alat) = 5.4878 a.u. unit-cell volume = 631.4476 (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)= 5.487764 celldm(2)= 1.000000 celldm(3)= 4.411846 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 4.411846 ) 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 0.226663 ) 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 ) ( 2.2059229 ) 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 ) ( 2.2059229 ) 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 ) ( 2.2059229 ) 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 ) ( 2.2059229 ) 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 ) ( 2.2059229 ) 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 ) ( 2.2059229 ) 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 ) ( 2.2059229 ) 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 ) ( 2.2059229 ) 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 ) ( 2.2059229 ) 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 ) ( 2.2059229 ) 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 ) ( 2.2059229 ) 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 ) ( 2.2059229 ) 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 0.0755542), wk = 0.0066667 k( 3) = ( 0.0000000 0.1154701 -0.0000000), wk = 0.0200000 k( 4) = ( 0.0000000 0.1154701 0.0755542), wk = 0.0400000 k( 5) = ( 0.0000000 0.2309401 -0.0000000), wk = 0.0200000 k( 6) = ( 0.0000000 0.2309401 0.0755542), wk = 0.0400000 k( 7) = ( 0.0000000 0.3464102 -0.0000000), wk = 0.0200000 k( 8) = ( 0.0000000 0.3464102 0.0755542), wk = 0.0400000 k( 9) = ( 0.0000000 0.4618802 -0.0000000), wk = 0.0200000 k( 10) = ( 0.0000000 0.4618802 0.0755542), wk = 0.0400000 k( 11) = ( 0.0000000 -0.5773503 0.0000000), wk = 0.0100000 k( 12) = ( 0.0000000 -0.5773503 0.0755542), wk = 0.0200000 k( 13) = ( 0.1000000 0.1732051 -0.0000000), wk = 0.0200000 k( 14) = ( 0.1000000 0.1732051 0.0755542), wk = 0.0400000 k( 15) = ( 0.1000000 0.2886751 -0.0000000), wk = 0.0400000 k( 16) = ( 0.1000000 0.2886751 0.0755542), wk = 0.0800000 k( 17) = ( 0.1000000 0.4041452 -0.0000000), wk = 0.0400000 k( 18) = ( 0.1000000 0.4041452 0.0755542), wk = 0.0800000 k( 19) = ( 0.1000000 0.5196152 -0.0000000), wk = 0.0400000 k( 20) = ( 0.1000000 0.5196152 0.0755542), wk = 0.0800000 k( 21) = ( 0.2000000 0.3464102 -0.0000000), wk = 0.0200000 k( 22) = ( 0.2000000 0.3464102 0.0755542), wk = 0.0400000 k( 23) = ( 0.2000000 0.4618802 -0.0000000), wk = 0.0400000 k( 24) = ( 0.2000000 0.4618802 0.0755542), wk = 0.0800000 k( 25) = ( 0.2000000 0.5773503 -0.0000000), wk = 0.0200000 k( 26) = ( 0.2000000 0.5773503 0.0755542), wk = 0.0400000 k( 27) = ( 0.3000000 0.5196152 -0.0000000), wk = 0.0200000 k( 28) = ( 0.3000000 0.5196152 0.0755542), 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: 62527 G-vectors FFT dimensions: ( 32, 32, 144) Smooth grid: 61061 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 ( 1745) G-vector shells 0.01 Mb ( 882) 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 = 2.2 total cpu time spent up to now is 11.1 secs total energy = -786.59653794 Ry Harris-Foulkes estimate = -789.84637797 Ry estimated scf accuracy < 4.12363034 Ry iteration # 2 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 5.03E-03, avg # of iterations = 3.6 total cpu time spent up to now is 21.4 secs total energy = -785.13090695 Ry Harris-Foulkes estimate = -793.54519914 Ry estimated scf accuracy < 25.96399892 Ry iteration # 3 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 5.03E-03, avg # of iterations = 3.0 total cpu time spent up to now is 29.8 secs total energy = -788.49246309 Ry Harris-Foulkes estimate = -789.44580120 Ry estimated scf accuracy < 3.27084041 Ry iteration # 4 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.99E-03, avg # of iterations = 2.5 total cpu time spent up to now is 36.2 secs total energy = -788.94200371 Ry Harris-Foulkes estimate = -788.96219871 Ry estimated scf accuracy < 0.06071535 Ry iteration # 5 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 7.40E-05, avg # of iterations = 3.2 total cpu time spent up to now is 44.0 secs total energy = -788.95725645 Ry Harris-Foulkes estimate = -788.95739399 Ry estimated scf accuracy < 0.00148444 Ry iteration # 6 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.81E-06, avg # of iterations = 4.0 total cpu time spent up to now is 52.3 secs total energy = -788.95762384 Ry Harris-Foulkes estimate = -788.95758518 Ry estimated scf accuracy < 0.00007092 Ry iteration # 7 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 8.65E-08, avg # of iterations = 2.2 total cpu time spent up to now is 58.7 secs total energy = -788.95763458 Ry Harris-Foulkes estimate = -788.95763196 Ry estimated scf accuracy < 0.00000265 Ry iteration # 8 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.23E-09, avg # of iterations = 2.9 total cpu time spent up to now is 66.3 secs total energy = -788.95763514 Ry Harris-Foulkes estimate = -788.95763510 Ry estimated scf accuracy < 0.00000006 Ry iteration # 9 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 7.18E-11, avg # of iterations = 3.1 total cpu time spent up to now is 74.6 secs End of self-consistent calculation k = 0.0000 0.0000 0.0000 ( 7659 PWs) bands (ev): -53.5332 -53.5332 -53.5329 -53.5329 -53.5170 -53.5170 -53.5167 -53.5167 -26.4557 -26.4557 -26.4554 -26.4554 -26.3548 -26.3548 -26.3544 -26.3544 -23.4420 -23.4420 -23.4406 -23.4406 -23.3724 -23.3724 -23.3710 -23.3710 -22.4281 -22.4281 -22.4260 -22.4260 -22.4083 -22.4083 -22.4063 -22.4063 5.7941 5.7941 6.1616 6.1616 8.0337 8.0337 9.0764 9.0764 11.7788 11.7788 12.0845 12.0845 12.1103 12.1103 12.1221 12.1221 13.6501 13.6501 13.6545 13.6545 13.7150 13.7150 14.2695 14.2695 14.3477 14.3477 14.6106 14.6106 14.6533 14.6533 15.4487 15.4487 15.5218 15.5218 15.5916 15.5916 15.6602 15.6602 15.6915 15.6915 15.7677 15.7677 16.0102 16.0102 16.0462 16.0462 16.1416 16.1416 16.2700 16.2700 16.3692 16.3692 17.0301 17.0301 20.5420 20.5420 21.4946 21.4946 21.5632 21.5632 23.4297 23.4297 23.5275 23.5275 23.5884 23.5884 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.0000 0.0756 ( 7635 PWs) bands (ev): -53.5331 -53.5331 -53.5330 -53.5330 -53.5169 -53.5169 -53.5168 -53.5168 -26.4555 -26.4555 -26.4554 -26.4554 -26.3548 -26.3548 -26.3545 -26.3545 -23.4416 -23.4416 -23.4409 -23.4409 -23.3721 -23.3721 -23.3713 -23.3713 -22.4276 -22.4276 -22.4265 -22.4265 -22.4077 -22.4077 -22.4067 -22.4067 5.8690 5.8690 6.0484 6.0484 8.2845 8.2845 8.7936 8.7936 11.8841 11.8841 12.0119 12.0119 12.1387 12.1387 12.1444 12.1444 13.7415 13.7415 13.8054 13.8054 13.9408 13.9408 14.0630 14.0630 14.0707 14.0707 14.9526 14.9526 15.0029 15.0029 15.0092 15.0092 15.3637 15.3637 15.3802 15.3802 15.5663 15.5663 15.6099 15.6099 15.6825 15.6825 15.7356 15.7356 16.0677 16.0677 16.1178 16.1178 16.2947 16.2947 16.3449 16.3449 18.2006 18.2006 19.7101 19.7101 21.8205 21.8205 21.8905 21.8905 22.6450 22.6450 22.7188 22.7188 24.2823 24.2823 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.1155-0.0000 ( 7631 PWs) bands (ev): -53.5286 -53.5286 -53.5283 -53.5283 -53.5124 -53.5124 -53.5122 -53.5122 -26.4594 -26.4594 -26.4592 -26.4592 -26.3597 -26.3597 -26.3594 -26.3594 -23.4555 -23.4555 -23.4542 -23.4542 -23.3851 -23.3851 -23.3838 -23.3838 -22.4555 -22.4555 -22.4537 -22.4537 -22.4351 -22.4351 -22.4332 -22.4332 5.9829 5.9829 6.3178 6.3178 8.2075 8.2075 9.0969 9.0969 12.0600 12.0600 12.2083 12.2083 12.2389 12.2389 12.2853 12.2853 13.1319 13.1319 13.5323 13.5323 13.5575 13.5575 14.0036 14.0036 14.1581 14.1581 14.5476 14.5476 14.6281 14.6281 15.1827 15.1827 15.2859 15.2859 15.5106 15.5106 15.5899 15.5899 15.7611 15.7611 15.8565 15.8565 15.9588 15.9588 16.0431 16.0431 16.4085 16.4085 16.5010 16.5010 16.6895 16.6895 17.5686 17.5686 20.9670 20.9670 21.0118 21.0118 21.3251 21.3251 22.8641 22.8641 23.2472 23.2472 23.5572 23.5572 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.1155 0.0756 ( 7628 PWs) bands (ev): -53.5285 -53.5285 -53.5284 -53.5284 -53.5124 -53.5124 -53.5123 -53.5123 -26.4593 -26.4593 -26.4592 -26.4592 -26.3597 -26.3597 -26.3596 -26.3596 -23.4552 -23.4552 -23.4546 -23.4546 -23.3848 -23.3848 -23.3841 -23.3841 -22.4551 -22.4551 -22.4542 -22.4542 -22.4346 -22.4346 -22.4337 -22.4337 6.0524 6.0524 6.2166 6.2166 8.4268 8.4268 8.8642 8.8642 12.1012 12.1012 12.1667 12.1667 12.2716 12.2716 12.2972 12.2972 13.2126 13.2126 13.4150 13.4150 13.6428 13.6428 13.8941 13.8941 14.2608 14.2608 14.8473 14.8473 14.8650 14.8650 14.9530 14.9530 15.2590 15.2590 15.3898 15.3898 15.5007 15.5007 15.7218 15.7218 15.8418 15.8418 15.9175 15.9175 16.0167 16.0167 16.0699 16.0699 16.4382 16.4382 16.4825 16.4825 18.6804 18.6804 20.1544 20.1544 21.3095 21.3095 21.6515 21.6515 22.1455 22.1455 22.4739 22.4739 24.2462 24.2462 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 0.5721 0.5721 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 ( 7621 PWs) bands (ev): -53.5166 -53.5166 -53.5163 -53.5163 -53.5005 -53.5005 -53.5003 -53.5003 -26.4699 -26.4699 -26.4697 -26.4697 -26.3736 -26.3736 -26.3734 -26.3734 -23.4914 -23.4913 -23.4904 -23.4904 -23.4194 -23.4194 -23.4184 -23.4184 -22.5250 -22.5250 -22.5235 -22.5235 -22.5032 -22.5032 -22.5017 -22.5017 6.5163 6.5163 6.7659 6.7659 8.6574 8.6574 9.1661 9.1661 12.1027 12.1027 12.4840 12.4840 12.5593 12.5593 12.6133 12.6133 12.7523 12.7523 12.8599 12.8599 13.2101 13.2101 13.7977 13.7977 14.0040 14.0040 14.3432 14.3432 14.3995 14.3995 14.5661 14.5661 14.6512 14.6512 15.4334 15.4334 15.4619 15.4619 15.5529 15.5529 15.7938 15.7938 16.2821 16.2821 16.5883 16.5883 17.0357 17.0357 17.1019 17.1019 17.8254 17.8254 18.3778 18.3778 19.8714 19.8714 20.7787 20.7787 20.8852 20.8852 22.7622 22.7622 22.9040 22.9040 22.9845 22.9845 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.2309 0.0756 ( 7611 PWs) bands (ev): -53.5165 -53.5165 -53.5164 -53.5164 -53.5005 -53.5005 -53.5003 -53.5003 -26.4698 -26.4698 -26.4698 -26.4698 -26.3735 -26.3735 -26.3734 -26.3734 -23.4911 -23.4911 -23.4906 -23.4906 -23.4191 -23.4191 -23.4186 -23.4186 -22.5246 -22.5246 -22.5239 -22.5239 -22.5028 -22.5028 -22.5021 -22.5021 6.5707 6.5707 6.6942 6.6942 8.7909 8.7909 9.0438 9.0438 12.1787 12.1787 12.3673 12.3673 12.5683 12.5683 12.5987 12.5987 12.7842 12.7842 12.8295 12.8295 13.3001 13.3001 13.5528 13.5528 13.9824 13.9824 14.2477 14.2477 14.6868 14.6868 14.7864 14.7864 14.8450 14.8450 15.2570 15.2570 15.4060 15.4060 15.5108 15.5108 15.9432 15.9432 16.3977 16.3977 16.5363 16.5363 16.7507 16.7507 17.0578 17.0578 17.0920 17.0920 19.4164 19.4164 20.2189 20.2189 20.5483 20.5483 21.1190 21.1190 21.7416 21.7416 21.9693 21.9693 23.4881 23.4881 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 ( 7634 PWs) bands (ev): -53.5016 -53.5016 -53.5015 -53.5015 -53.4857 -53.4857 -53.4855 -53.4855 -26.4840 -26.4840 -26.4837 -26.4837 -26.3925 -26.3925 -26.3924 -26.3924 -23.5363 -23.5363 -23.5356 -23.5356 -23.4639 -23.4639 -23.4634 -23.4634 -22.6060 -22.6060 -22.6048 -22.6048 -22.5830 -22.5830 -22.5817 -22.5817 7.2910 7.2910 7.4555 7.4555 9.1470 9.1470 9.3334 9.3334 11.5082 11.5082 11.5156 11.5156 12.5869 12.5869 12.6958 12.6958 12.7846 12.7846 13.1142 13.1142 13.2647 13.2647 13.4142 13.4142 13.7398 13.7398 13.8850 13.8850 14.0516 14.0516 14.1722 14.1722 14.3316 14.3316 15.3012 15.3012 15.4601 15.4601 15.8810 15.8810 16.0625 16.0625 17.0947 17.0947 17.5235 17.5235 17.9350 17.9350 17.9857 17.9857 18.6745 18.6745 18.8813 18.8813 19.1480 19.1480 20.1448 20.1448 20.3031 20.3031 22.0310 22.0310 22.3029 22.3029 23.0948 23.0948 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 0.6742 0.6742 0.0000 0.0000 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 ( 7614 PWs) bands (ev): -53.5016 -53.5016 -53.5015 -53.5015 -53.4857 -53.4857 -53.4856 -53.4856 -26.4839 -26.4839 -26.4838 -26.4838 -26.3924 -26.3924 -26.3924 -26.3924 -23.5361 -23.5361 -23.5358 -23.5358 -23.4637 -23.4637 -23.4635 -23.4635 -22.6056 -22.6056 -22.6050 -22.6050 -22.5827 -22.5827 -22.5820 -22.5820 7.3290 7.3290 7.4111 7.4111 9.1939 9.1939 9.2868 9.2868 11.5404 11.5404 11.5917 11.5917 12.5243 12.5243 12.5973 12.5973 12.8799 12.8799 13.1029 13.1029 13.2206 13.2206 13.2521 13.2521 13.5631 13.5631 13.6324 13.6324 14.4643 14.4643 14.5250 14.5250 14.6374 14.6374 15.1262 15.1262 15.2539 15.2539 15.5038 15.5038 16.6171 16.6171 17.2520 17.2520 17.4511 17.4511 17.5853 17.5853 17.9555 17.9555 17.9792 17.9792 19.2072 19.2072 19.4151 19.4151 20.4857 20.4857 20.8185 20.8185 21.3834 21.3834 21.8142 21.8142 23.5300 23.5300 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 ( 7624 PWs) bands (ev): -53.4895 -53.4895 -53.4894 -53.4894 -53.4737 -53.4737 -53.4736 -53.4736 -26.4961 -26.4961 -26.4958 -26.4958 -26.4094 -26.4094 -26.4093 -26.4093 -23.5728 -23.5728 -23.5723 -23.5723 -23.5022 -23.5022 -23.5017 -23.5017 -22.6675 -22.6675 -22.6663 -22.6663 -22.6438 -22.6438 -22.6428 -22.6428 8.1090 8.1090 8.3264 8.3264 9.1557 9.1557 9.8594 9.8594 10.3945 10.3945 11.4237 11.4237 12.0567 12.0567 12.4912 12.4912 12.5499 12.5499 13.0362 13.0362 13.0953 13.0953 13.2381 13.2381 13.2662 13.2662 13.3737 13.3737 13.9157 13.9157 14.1385 14.1385 14.2005 14.2005 15.3774 15.3774 15.6039 15.6039 16.6694 16.6694 16.7313 16.7313 17.9342 17.9342 18.5179 18.5179 18.6115 18.6115 18.8010 18.8010 18.8417 18.8417 19.2080 19.2080 19.4032 19.4032 19.6082 19.6082 20.9692 20.9692 21.3191 21.3191 21.9409 21.9409 22.4968 22.4968 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 0.9953 0.9953 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 k = 0.0000 0.4619 0.0756 ( 7630 PWs) bands (ev): -53.4895 -53.4895 -53.4894 -53.4894 -53.4737 -53.4737 -53.4736 -53.4736 -26.4960 -26.4960 -26.4959 -26.4959 -26.4094 -26.4094 -26.4093 -26.4093 -23.5727 -23.5727 -23.5724 -23.5724 -23.5021 -23.5021 -23.5018 -23.5018 -22.6672 -22.6672 -22.6666 -22.6666 -22.6436 -22.6436 -22.6430 -22.6430 8.1567 8.1567 8.2642 8.2642 9.2684 9.2684 9.5679 9.5679 10.8134 10.8134 11.3612 11.3612 11.9297 11.9297 12.2761 12.2761 12.5952 12.5952 12.8657 12.8657 13.1447 13.1447 13.2012 13.2012 13.2165 13.2165 13.2652 13.2652 14.3367 14.3367 14.4706 14.4706 14.6030 14.6030 15.0127 15.0127 15.4082 15.4082 15.8001 15.8001 17.5632 17.5632 18.1709 18.1709 18.2682 18.2682 18.4450 18.4450 18.8188 18.8188 18.8345 18.8345 19.3145 19.3145 19.4002 19.4002 19.8994 19.8994 20.8230 20.8230 21.0931 21.0931 21.2721 21.2721 23.7425 23.7425 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 0.0001 0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000-0.5774 0.0000 ( 7634 PWs) bands (ev): -53.4849 -53.4849 -53.4848 -53.4848 -53.4691 -53.4691 -53.4690 -53.4690 -26.5009 -26.5009 -26.5006 -26.5006 -26.4163 -26.4163 -26.4161 -26.4161 -23.5869 -23.5869 -23.5863 -23.5863 -23.5174 -23.5174 -23.5169 -23.5169 -22.6901 -22.6901 -22.6888 -22.6888 -22.6662 -22.6662 -22.6652 -22.6652 8.7261 8.7261 8.7730 8.7730 9.2734 9.2734 9.3711 9.3711 10.6655 10.6655 10.8719 10.8719 12.0176 12.0176 12.1873 12.1873 12.3855 12.3855 12.9717 12.9717 12.9861 12.9861 13.1470 13.1470 13.1587 13.1587 13.1692 13.1692 13.8497 13.8497 14.1202 14.1202 14.1690 14.1690 15.3444 15.3444 15.8248 15.8248 16.6992 16.6992 17.3917 17.3917 18.1926 18.1926 18.3814 18.3814 19.0385 19.0385 19.2051 19.2051 19.2185 19.2185 19.2972 19.2972 19.8584 19.8584 20.0844 20.0844 20.8289 20.8289 21.2130 21.2130 21.7842 21.7842 22.1490 22.1490 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 0.0756 ( 7642 PWs) bands (ev): -53.4849 -53.4849 -53.4848 -53.4848 -53.4691 -53.4691 -53.4690 -53.4690 -26.5008 -26.5008 -26.5007 -26.5007 -26.4162 -26.4162 -26.4162 -26.4162 -23.5867 -23.5867 -23.5864 -23.5864 -23.5173 -23.5173 -23.5171 -23.5171 -22.6898 -22.6898 -22.6892 -22.6892 -22.6660 -22.6660 -22.6654 -22.6654 8.7746 8.7746 8.8051 8.8051 9.1993 9.1993 9.2509 9.2509 10.9604 10.9604 11.1377 11.1377 11.6349 11.6349 11.8051 11.8051 12.4888 12.4888 12.7644 12.7644 13.0714 13.0714 13.0798 13.0798 13.1263 13.1263 13.1931 13.1931 14.2753 14.2753 14.4905 14.4905 14.5826 14.5826 14.9672 14.9672 15.5158 15.5158 15.9078 15.9078 18.0710 18.0710 18.3640 18.3640 18.7385 18.7385 18.9992 18.9992 19.2063 19.2063 19.2148 19.2148 19.4971 19.4971 19.7160 19.7160 19.7906 19.7906 20.4871 20.4871 21.0188 21.0188 21.1795 21.1795 23.5563 23.5563 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0184 0.0184 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 ( 7618 PWs) bands (ev): -53.5203 -53.5203 -53.5200 -53.5200 -53.5042 -53.5042 -53.5040 -53.5040 -26.4667 -26.4667 -26.4663 -26.4663 -26.3692 -26.3692 -26.3689 -26.3689 -23.4802 -23.4802 -23.4789 -23.4789 -23.4085 -23.4085 -23.4073 -23.4073 -22.5042 -22.5042 -22.5023 -22.5023 -22.4829 -22.4829 -22.4809 -22.4809 6.3445 6.3445 6.6200 6.6200 8.5208 8.5208 9.1439 9.1439 12.2615 12.2615 12.4293 12.4293 12.5515 12.5515 12.5783 12.5783 12.6830 12.6830 13.0305 13.0305 13.2740 13.2740 13.7639 13.7639 13.9869 13.9869 14.2260 14.2260 14.7227 14.7227 14.8119 14.8119 14.9256 14.9256 15.2438 15.2438 15.4467 15.4467 15.6330 15.6330 15.7818 15.7818 16.0572 16.0572 16.4354 16.4354 16.8751 16.8751 16.9044 16.9044 17.5591 17.5591 18.1958 18.1958 20.2568 20.2568 20.8080 20.8080 21.1640 21.1640 22.7107 22.7107 22.7667 22.7667 23.3293 23.3293 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1000 0.1732 0.0756 ( 7620 PWs) bands (ev): -53.5202 -53.5202 -53.5201 -53.5201 -53.5041 -53.5041 -53.5040 -53.5040 -26.4666 -26.4666 -26.4663 -26.4663 -26.3692 -26.3692 -26.3689 -26.3689 -23.4800 -23.4800 -23.4791 -23.4791 -23.4082 -23.4082 -23.4075 -23.4075 -22.5039 -22.5039 -22.5027 -22.5027 -22.4826 -22.4826 -22.4812 -22.4812 6.4037 6.4037 6.5396 6.5396 8.6812 8.6812 8.9903 8.9903 12.2911 12.2911 12.3629 12.3629 12.5917 12.5917 12.6030 12.6030 12.7256 12.7256 12.8976 12.8976 13.3392 13.3392 13.5489 13.5489 14.1706 14.1706 14.4706 14.4706 14.5925 14.5925 14.7691 14.7691 15.1800 15.1800 15.2451 15.2451 15.4071 15.4071 15.6217 15.6217 15.8016 15.8016 16.1580 16.1580 16.3709 16.3709 16.4728 16.4728 16.8965 16.8965 16.9750 16.9750 19.3109 19.3109 20.5263 20.5263 20.6613 20.6613 21.1225 21.1225 21.7746 21.7746 21.9722 21.9722 23.9837 23.9837 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): -53.5068 -53.5068 -53.5066 -53.5066 -53.4908 -53.4908 -53.4906 -53.4906 -26.4792 -26.4792 -26.4784 -26.4784 -26.3859 -26.3859 -26.3851 -26.3851 -23.5202 -23.5202 -23.5183 -23.5183 -23.4474 -23.4474 -23.4459 -23.4459 -22.5808 -22.5808 -22.5781 -22.5781 -22.5584 -22.5584 -22.5551 -22.5551 7.0036 7.0036 7.1897 7.1897 9.0098 9.0098 9.2720 9.2720 11.7575 11.7575 12.0832 12.0832 12.5871 12.5871 12.6544 12.6544 12.8112 12.8112 13.1468 13.1468 13.1965 13.1965 13.2716 13.2716 13.7973 13.7973 14.1415 14.1415 14.2021 14.2021 14.4392 14.4392 14.6405 14.6405 15.1457 15.1457 15.3330 15.3330 15.4619 15.4619 15.6618 15.6618 16.6126 16.6126 17.2580 17.2580 17.5992 17.5992 17.7580 17.7580 18.6342 18.6342 19.0028 19.0028 19.4703 19.4703 20.1170 20.1170 20.3449 20.3449 22.1575 22.1575 22.4611 22.4611 23.0689 23.0689 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 0.9756 0.9756 0.0000 0.0000 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 ( 7605 PWs) bands (ev): -53.5067 -53.5067 -53.5067 -53.5067 -53.4908 -53.4908 -53.4907 -53.4907 -26.4792 -26.4792 -26.4784 -26.4784 -26.3859 -26.3859 -26.3852 -26.3852 -23.5201 -23.5201 -23.5184 -23.5184 -23.4473 -23.4473 -23.4460 -23.4460 -22.5807 -22.5807 -22.5782 -22.5782 -22.5583 -22.5583 -22.5552 -22.5552 7.0459 7.0459 7.1384 7.1384 9.0799 9.0799 9.2105 9.2105 11.8567 11.8567 12.0318 12.0318 12.5623 12.5623 12.5938 12.5938 12.8871 12.8871 13.0669 13.0669 13.1880 13.1880 13.2213 13.2213 13.8359 13.8359 13.9848 13.9848 14.2540 14.2540 14.4456 14.4456 14.8741 14.8741 15.0514 15.0514 15.3712 15.3712 15.3942 15.3942 16.0257 16.0257 16.7870 16.7870 17.0919 17.0919 17.1503 17.1503 17.7950 17.7950 17.9523 17.9523 19.4939 19.4939 19.8789 19.8789 20.4115 20.4115 20.5681 20.5681 21.4199 21.4199 22.1774 22.1774 23.3233 23.3233 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 ( 7634 PWs) bands (ev): -53.4933 -53.4933 -53.4931 -53.4931 -53.4774 -53.4774 -53.4773 -53.4773 -26.4926 -26.4926 -26.4912 -26.4912 -26.4042 -26.4042 -26.4030 -26.4030 -23.5599 -23.5599 -23.5572 -23.5572 -23.4878 -23.4878 -23.4858 -23.4858 -22.6543 -22.6543 -22.6504 -22.6504 -22.6310 -22.6310 -22.6260 -22.6260 7.8187 7.8187 7.9732 7.9732 9.3123 9.3123 9.6163 9.6163 11.0269 11.0269 11.4572 11.4572 12.2461 12.2461 12.3675 12.3675 12.6643 12.6643 12.8465 12.8465 13.2767 13.2767 13.4350 13.4350 13.4926 13.4926 13.5604 13.5604 14.0924 14.0924 14.2667 14.2667 14.4092 14.4092 14.9337 14.9337 15.5883 15.5883 16.0693 16.0693 16.2515 16.2515 17.2705 17.2705 18.1764 18.1764 18.1947 18.1947 18.5734 18.5734 18.9971 18.9971 19.3535 19.3535 19.4809 19.4809 19.7043 19.7043 20.5431 20.5431 21.6946 21.6946 21.8948 21.8948 22.4706 22.4706 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 0.9997 0.9997 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1000 0.4041 0.0756 ( 7634 PWs) bands (ev): -53.4932 -53.4932 -53.4932 -53.4932 -53.4774 -53.4774 -53.4773 -53.4773 -26.4926 -26.4926 -26.4912 -26.4912 -26.4042 -26.4042 -26.4030 -26.4030 -23.5598 -23.5598 -23.5572 -23.5572 -23.4878 -23.4878 -23.4858 -23.4858 -22.6542 -22.6542 -22.6504 -22.6504 -22.6309 -22.6309 -22.6261 -22.6261 7.8548 7.8548 7.9319 7.9319 9.3748 9.3748 9.5235 9.5235 11.1870 11.1870 11.4248 11.4248 12.2305 12.2305 12.3950 12.3950 12.5472 12.5472 12.7227 12.7227 13.3159 13.3159 13.4031 13.4031 13.4470 13.4470 13.4925 13.4925 14.1860 14.1860 14.5196 14.5196 14.6539 14.6539 14.7528 14.7528 15.4918 15.4918 15.6586 15.6586 16.8072 16.8072 17.4855 17.4855 17.6664 17.6664 17.9883 17.9883 18.6811 18.6811 18.8895 18.8895 19.4883 19.4883 19.5562 19.5562 19.9043 19.9043 20.4906 20.4906 21.4536 21.4536 21.7148 21.7148 23.3689 23.3689 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 0.5601 0.5601 0.0000 0.0000 0.0000 0.0000 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 ( 7639 PWs) bands (ev): -53.4849 -53.4849 -53.4848 -53.4848 -53.4691 -53.4691 -53.4690 -53.4690 -26.5012 -26.5012 -26.4995 -26.4995 -26.4163 -26.4163 -26.4149 -26.4149 -23.5841 -23.5841 -23.5809 -23.5809 -23.5135 -23.5135 -23.5112 -23.5112 -22.6980 -22.6980 -22.6933 -22.6933 -22.6743 -22.6743 -22.6683 -22.6683 8.5650 8.5650 8.9112 8.9112 9.1027 9.1027 9.9502 9.9502 10.3386 10.3386 11.3188 11.3188 11.7496 11.7496 12.1176 12.1176 12.3336 12.3336 12.6269 12.6269 13.1943 13.1943 13.2364 13.2364 13.2698 13.2698 13.3272 13.3272 14.0127 14.0127 14.1856 14.1856 14.2328 14.2328 14.9366 14.9366 16.0146 16.0146 16.6307 16.6307 17.0106 17.0106 17.8542 17.8542 18.4312 18.4312 18.5953 18.5953 18.9156 18.9156 18.9513 18.9513 19.1369 19.1369 19.9504 19.9504 20.6179 20.6179 20.9446 20.9446 21.1194 21.1194 21.9243 21.9243 22.1162 22.1162 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 0.9986 0.9986 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 ( 7639 PWs) bands (ev): -53.4849 -53.4849 -53.4848 -53.4848 -53.4691 -53.4691 -53.4690 -53.4690 -26.5012 -26.5012 -26.4995 -26.4995 -26.4163 -26.4163 -26.4149 -26.4149 -23.5841 -23.5841 -23.5809 -23.5809 -23.5135 -23.5135 -23.5112 -23.5112 -22.6979 -22.6979 -22.6933 -22.6933 -22.6743 -22.6743 -22.6684 -22.6684 8.6265 8.6265 8.7812 8.7812 9.2698 9.2698 9.6056 9.6056 10.8043 10.8043 11.4120 11.4120 11.5432 11.5432 12.0102 12.0102 12.2289 12.2289 12.4792 12.4792 13.1429 13.1429 13.1662 13.1662 13.3469 13.3469 13.3864 13.3864 14.1136 14.1136 14.5257 14.5257 14.6091 14.6091 14.6768 14.6768 15.7956 15.7956 15.9918 15.9918 17.5495 17.5495 18.0522 18.0522 18.1704 18.1704 18.5790 18.5790 19.0420 19.0420 19.2062 19.2062 19.3004 19.3004 19.9648 19.9648 20.1757 20.1757 20.3658 20.3658 21.3397 21.3397 21.6586 21.6586 23.0658 23.0658 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 0.9996 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 0.0000 0.0000 0.0000 0.0000 k = 0.2000 0.3464-0.0000 ( 7616 PWs) bands (ev): -53.4947 -53.4947 -53.4946 -53.4946 -53.4788 -53.4788 -53.4787 -53.4787 -26.4911 -26.4911 -26.4893 -26.4893 -26.4020 -26.4020 -26.4004 -26.4004 -23.5535 -23.5535 -23.5498 -23.5498 -23.4807 -23.4807 -23.4780 -23.4780 -22.6514 -22.6514 -22.6461 -22.6461 -22.6281 -22.6281 -22.6213 -22.6213 7.7175 7.7175 7.8555 7.8555 9.4090 9.4090 9.5446 9.5446 11.5323 11.5323 11.5760 11.5760 12.1097 12.1097 12.2380 12.2380 12.3877 12.3877 12.7556 12.7556 13.5296 13.5296 13.5896 13.5896 13.6301 13.6301 13.7988 13.7988 14.2013 14.2013 14.3596 14.3596 14.6100 14.6100 14.8249 14.8249 15.4351 15.4351 15.5423 15.5423 15.6910 15.6910 16.8011 16.8011 18.0505 18.0505 18.1154 18.1154 18.7379 18.7379 19.2620 19.2620 19.3568 19.3568 19.7818 19.7818 19.8576 19.8576 19.9478 19.9478 21.8581 21.8581 21.9849 21.9849 22.2013 22.2013 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 0.0193 0.0193 0.0000 0.0000 0.0000 0.0000 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 ( 7639 PWs) bands (ev): -53.4947 -53.4947 -53.4946 -53.4946 -53.4788 -53.4788 -53.4787 -53.4787 -26.4912 -26.4912 -26.4893 -26.4893 -26.4020 -26.4020 -26.4004 -26.4004 -23.5535 -23.5535 -23.5499 -23.5499 -23.4807 -23.4807 -23.4780 -23.4780 -22.6514 -22.6514 -22.6462 -22.6462 -22.6281 -22.6281 -22.6214 -22.6214 7.7501 7.7501 7.8189 7.8189 9.4414 9.4414 9.5096 9.5096 11.5465 11.5465 11.5854 11.5854 12.1537 12.1537 12.1714 12.1714 12.5512 12.5512 12.6612 12.6612 13.4697 13.4697 13.5972 13.5972 13.6437 13.6437 13.6783 13.6783 14.2180 14.2180 14.2836 14.2836 14.6436 14.6436 14.7525 14.7525 15.4154 15.4154 15.4309 15.4309 16.3333 16.3333 17.0616 17.0616 17.4884 17.4884 17.7997 17.7997 18.8021 18.8021 19.0600 19.0600 19.6094 19.6094 19.7654 19.7654 19.8485 19.8485 20.0757 20.0757 21.7420 21.7420 22.2213 22.2213 22.7698 22.7698 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 0.0002 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 k = 0.2000 0.4619-0.0000 ( 7640 PWs) bands (ev): -53.4849 -53.4849 -53.4848 -53.4848 -53.4691 -53.4691 -53.4690 -53.4690 -26.5011 -26.5011 -26.4984 -26.4984 -26.4157 -26.4157 -26.4134 -26.4134 -23.5783 -23.5783 -23.5732 -23.5732 -23.5063 -23.5063 -23.5025 -23.5025 -22.7095 -22.7095 -22.7019 -22.7019 -22.6853 -22.6853 -22.6757 -22.6757 8.5017 8.5017 8.7149 8.7149 9.5578 9.5578 10.0661 10.0661 10.7287 10.7287 11.4432 11.4432 11.5512 11.5512 11.8249 11.8249 11.8789 11.8789 12.4817 12.4817 13.3672 13.3672 13.4613 13.4613 13.5373 13.5373 13.7265 13.7265 14.1787 14.1787 14.4197 14.4197 14.4857 14.4857 14.5743 14.5743 15.7520 15.7520 16.2381 16.2381 16.3428 16.3428 17.1348 17.1348 18.1372 18.1372 18.5121 18.5121 18.6378 18.6378 19.0511 19.0511 19.1631 19.1631 20.1665 20.1665 20.3242 20.3242 21.0016 21.0016 21.3129 21.3129 21.6962 21.6962 22.8376 22.8376 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 0.9684 0.9684 0.0000 0.0000 0.0000 0.0000 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 ( 7635 PWs) bands (ev): -53.4849 -53.4849 -53.4848 -53.4848 -53.4691 -53.4691 -53.4690 -53.4690 -26.5011 -26.5011 -26.4984 -26.4984 -26.4157 -26.4157 -26.4134 -26.4134 -23.5783 -23.5783 -23.5732 -23.5732 -23.5063 -23.5063 -23.5025 -23.5025 -22.7095 -22.7095 -22.7019 -22.7019 -22.6853 -22.6853 -22.6756 -22.6756 8.5483 8.5483 8.6535 8.6535 9.6570 9.6570 9.8944 9.8944 10.9004 10.9004 11.2112 11.2112 11.7219 11.7219 11.9244 11.9244 12.0142 12.0142 12.2700 12.2700 13.2034 13.2034 13.2947 13.2947 13.6685 13.6685 13.7352 13.7352 14.2249 14.2249 14.3342 14.3342 14.6222 14.6222 14.6565 14.6565 15.7591 15.7591 15.9273 15.9273 16.8507 16.8507 17.3399 17.3399 17.7207 17.7207 18.1007 18.1007 18.8022 18.8022 19.2964 19.2964 19.3372 19.3372 19.5700 19.5700 20.5826 20.5826 20.8378 20.8378 21.6468 21.6468 21.9431 21.9431 22.8023 22.8023 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 0.0002 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 k = 0.2000 0.5774-0.0000 ( 7644 PWs) bands (ev): -53.4811 -53.4811 -53.4811 -53.4811 -53.4654 -53.4654 -53.4653 -53.4653 -26.5049 -26.5049 -26.5019 -26.5019 -26.4212 -26.4212 -26.4186 -26.4186 -23.5873 -23.5873 -23.5816 -23.5816 -23.5158 -23.5158 -23.5115 -23.5115 -22.7318 -22.7318 -22.7234 -22.7234 -22.7074 -22.7074 -22.6966 -22.6966 9.1384 9.1384 9.2374 9.2374 9.6901 9.6901 9.7251 9.7251 10.6986 10.6986 10.9016 10.9016 11.5922 11.5922 11.6364 11.6364 11.7513 11.7513 12.2513 12.2513 13.2483 13.2483 13.2991 13.2991 13.4492 13.4492 13.6963 13.6963 14.1988 14.1988 14.3725 14.3725 14.4165 14.4165 14.5752 14.5752 16.2329 16.2329 16.3410 16.3410 16.9964 16.9964 17.4217 17.4217 18.0028 18.0028 18.4391 18.4391 18.5747 18.5747 18.8768 18.8768 19.0053 19.0053 20.1827 20.1827 20.3145 20.3145 21.2518 21.2518 21.3593 21.3593 22.1667 22.1667 23.1898 23.1898 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 0.9997 0.9997 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2000 0.5774 0.0756 ( 7646 PWs) bands (ev): -53.4811 -53.4811 -53.4811 -53.4811 -53.4654 -53.4654 -53.4653 -53.4653 -26.5049 -26.5049 -26.5019 -26.5019 -26.4211 -26.4211 -26.4186 -26.4186 -23.5873 -23.5873 -23.5816 -23.5816 -23.5158 -23.5158 -23.5115 -23.5115 -22.7318 -22.7318 -22.7234 -22.7234 -22.7073 -22.7073 -22.6966 -22.6966 9.1931 9.1931 9.2535 9.2535 9.6078 9.6078 9.6421 9.6421 10.8175 10.8175 10.9880 10.9880 11.4705 11.4705 11.7011 11.7011 11.9561 11.9561 12.0187 12.0187 13.0810 13.0810 13.1308 13.1308 13.6139 13.6139 13.6968 13.6968 14.1822 14.1822 14.2950 14.2950 14.6818 14.6818 14.7048 14.7048 16.1232 16.1232 16.1452 16.1452 17.2238 17.2238 17.5931 17.5931 17.7742 17.7742 18.2469 18.2469 18.7469 18.7469 19.0219 19.0219 19.0749 19.0749 19.5215 19.5215 20.6134 20.6134 21.0851 21.0851 21.8715 21.8715 22.2463 22.2463 23.1351 23.1351 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 0.0100 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 k = 0.3000 0.5196-0.0000 ( 7658 PWs) bands (ev): -53.4797 -53.4797 -53.4797 -53.4797 -53.4640 -53.4640 -53.4639 -53.4639 -26.5062 -26.5062 -26.5026 -26.5026 -26.4228 -26.4228 -26.4198 -26.4198 -23.5870 -23.5870 -23.5803 -23.5803 -23.5149 -23.5149 -23.5099 -23.5099 -22.7471 -22.7471 -22.7372 -22.7372 -22.7220 -22.7220 -22.7093 -22.7093 9.2646 9.2646 9.6342 9.6342 9.8714 9.8714 10.0759 10.0759 10.5092 10.5092 10.7861 10.7861 10.8820 10.8820 11.4917 11.4917 11.8925 11.8925 12.1523 12.1523 13.2101 13.2101 13.3113 13.3113 13.4926 13.4926 13.9854 13.9854 14.2610 14.2610 14.2732 14.2732 14.6710 14.6710 14.7780 14.7780 16.0057 16.0057 16.2241 16.2241 16.8644 16.8644 17.2346 17.2346 18.0370 18.0370 18.2202 18.2202 18.3761 18.3761 18.6119 18.6119 18.9257 18.9257 19.8527 19.8527 20.6292 20.6292 21.0115 21.0115 21.4743 21.4743 22.6761 22.6761 23.2479 23.2479 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 0.9952 0.9952 0.0000 0.0000 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 ( 7659 PWs) bands (ev): -53.4797 -53.4797 -53.4797 -53.4797 -53.4639 -53.4639 -53.4639 -53.4639 -26.5062 -26.5062 -26.5026 -26.5026 -26.4229 -26.4229 -26.4198 -26.4198 -23.5870 -23.5870 -23.5803 -23.5803 -23.5149 -23.5149 -23.5099 -23.5099 -22.7471 -22.7471 -22.7372 -22.7372 -22.7220 -22.7220 -22.7093 -22.7093 9.3321 9.3321 9.5021 9.5021 9.9966 9.9966 10.1209 10.1209 10.3721 10.3721 10.4788 10.4788 11.2827 11.2827 11.6201 11.6201 11.9946 11.9946 12.0244 12.0244 12.9634 12.9634 13.0512 13.0512 13.6598 13.6598 13.8964 13.8964 14.3982 14.3982 14.4061 14.4061 14.7138 14.7138 14.7650 14.7650 16.0399 16.0399 16.1561 16.1561 17.0858 17.0858 17.3571 17.3571 17.7247 17.7247 17.9125 17.9125 18.5841 18.5841 18.7562 18.7562 18.9768 18.9768 19.3168 19.3168 21.1162 21.1162 21.1489 21.1489 21.5832 21.5832 22.2549 22.2549 23.4708 23.4708 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 0.9994 0.9994 0.0051 0.0051 0.0000 0.0000 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 18.6844 ev ! total energy = -788.95763516 Ry Harris-Foulkes estimate = -788.95763516 Ry estimated scf accuracy < 5.9E-09 Ry The total energy is the sum of the following terms: one-electron contribution = -234.52403246 Ry hartree contribution = 167.86676000 Ry xc contribution = -100.45361942 Ry ewald contribution = -621.84651359 Ry smearing contrib. (-TS) = -0.00022970 Ry convergence has been achieved in 9 iterations Writing output data file B3Ru2.save init_run : 2.46s CPU 2.57s WALL ( 1 calls) electrons : 69.00s CPU 71.55s WALL ( 1 calls) Called by init_run: wfcinit : 2.35s CPU 2.42s WALL ( 1 calls) potinit : 0.02s CPU 0.02s WALL ( 1 calls) Called by electrons: c_bands : 61.92s CPU 64.33s WALL ( 9 calls) sum_band : 6.62s CPU 6.73s WALL ( 9 calls) v_of_rho : 0.03s CPU 0.03s WALL ( 10 calls) v_h : 0.01s CPU 0.00s WALL ( 10 calls) v_xc : 0.02s CPU 0.03s WALL ( 10 calls) newd : 0.40s CPU 0.41s WALL ( 10 calls) mix_rho : 0.03s CPU 0.03s WALL ( 9 calls) Called by c_bands: init_us_2 : 0.30s CPU 0.27s WALL ( 532 calls) cegterg : 59.04s CPU 61.27s WALL ( 252 calls) Called by sum_band: sum_band:bec : 0.24s CPU 0.24s WALL ( 252 calls) addusdens : 0.04s CPU 0.04s WALL ( 9 calls) Called by *egterg: h_psi : 33.62s CPU 34.28s WALL ( 1031 calls) s_psi : 2.17s CPU 2.20s WALL ( 1031 calls) g_psi : 0.12s CPU 0.12s WALL ( 751 calls) cdiaghg : 15.46s CPU 15.60s WALL ( 1003 calls) cegterg:over : 3.75s CPU 3.70s WALL ( 751 calls) cegterg:upda : 2.87s CPU 2.84s WALL ( 751 calls) cegterg:last : 1.06s CPU 1.06s WALL ( 252 calls) cdiaghg:chol : 0.90s CPU 0.93s WALL ( 1003 calls) cdiaghg:inve : 0.60s CPU 0.67s WALL ( 1003 calls) cdiaghg:para : 1.29s CPU 1.22s WALL ( 2006 calls) Called by h_psi: h_psi:vloc : 25.86s CPU 26.46s WALL ( 1031 calls) h_psi:vnl : 7.59s CPU 7.64s WALL ( 1031 calls) add_vuspsi : 3.92s CPU 3.92s WALL ( 1031 calls) General routines calbec : 4.94s CPU 5.01s WALL ( 1283 calls) fft : 0.06s CPU 0.06s WALL ( 294 calls) ffts : 0.02s CPU 0.02s WALL ( 76 calls) fftw : 28.55s CPU 29.19s WALL ( 333316 calls) interpolate : 0.02s CPU 0.03s WALL ( 76 calls) Parallel routines fft_scatter : 12.36s CPU 12.72s WALL ( 333686 calls) PWSCF : 1m15.25s CPU 1m19.21s WALL This run was terminated on: 13:46:44 3Jan2017 =------------------------------------------------------------------------------= JOB DONE. =------------------------------------------------------------------------------=