Program PWSCF v.5.3.0 (svn rev. 11974) starts on 3Jan2017 at 14:23: 0 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 Ni.rel-pbe-n-rrkjus_psl.1.0.0.UPF: wavefunction(s) 3D renormalized file Be.rel-pbe-s-rrkjus_psl.1.0.0.UPF: wavefunction(s) 2P 2P 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 47 17 5 1461 325 57 Max 48 18 6 1464 344 62 Sum 1701 633 193 52635 11981 2103 bravais-lattice index = 14 lattice parameter (alat) = 4.9530 a.u. unit-cell volume = 121.5060 (a.u.)^3 number of atoms/cell = 2 number of atomic types = 2 number of electrons = 14.00 number of Kohn-Sham states= 22 kinetic-energy cutoff = 81.0000 Ry charge density cutoff = 871.0000 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)= 4.952972 celldm(2)= 1.000000 celldm(3)= 1.000000 celldm(4)= 0.000000 celldm(5)= 0.000000 celldm(6)= 0.000000 crystal axes: (cart. coord. in units of alat) a(1) = ( 1.000000 0.000000 0.000000 ) a(2) = ( 0.000000 1.000000 0.000000 ) a(3) = ( 0.000000 0.000000 1.000000 ) reciprocal axes: (cart. coord. in units 2 pi/alat) b(1) = ( 1.000000 -0.000000 -0.000000 ) b(2) = ( 0.000000 1.000000 -0.000000 ) b(3) = ( 0.000000 0.000000 1.000000 ) PseudoPot. # 1 for Ni read from file: /users/gautes/Pseudo/Ni.rel-pbe-n-rrkjus_psl.1.0.0.UPF MD5 check sum: 9d95a5a85785a32f0d1fefdc4874c578 Pseudo is Ultrasoft + core correction, Zval = 10.0 Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9656 Using radial grid of 1195 points, 10 beta functions with: l(1) = 0 l(2) = 0 l(3) = 1 l(4) = 1 l(5) = 1 l(6) = 1 l(7) = 2 l(8) = 2 l(9) = 2 l(10) = 2 Q(r) pseudized with 0 coefficients PseudoPot. # 2 for Be read from file: /users/gautes/Pseudo/Be.rel-pbe-s-rrkjus_psl.1.0.0.UPF MD5 check sum: 56f92c253d4d86db330921f37562b9e7 Pseudo is Ultrasoft, Zval = 4.0 Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9656 Using radial grid of 1041 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 Ni 10.00 58.69340 Ni( 1.00) Be 4.00 9.01220 Be( 1.00) 48 Sym. Ops., with inversion, found 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 ) ( 0 -1 0 ) ( 0 0 1 ) cart. s( 2) = ( -1.0000000 0.0000000 0.0000000 ) ( 0.0000000 -1.0000000 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) isym = 3 180 deg rotation - cart. axis [0,1,0] cryst. s( 3) = ( -1 0 0 ) ( 0 1 0 ) ( 0 0 -1 ) cart. s( 3) = ( -1.0000000 0.0000000 -0.0000000 ) ( 0.0000000 1.0000000 -0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) isym = 4 180 deg rotation - cart. axis [1,0,0] cryst. s( 4) = ( 1 0 0 ) ( 0 -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 = 5 180 deg rotation - cart. axis [1,1,0] cryst. s( 5) = ( 0 1 0 ) ( 1 0 0 ) ( 0 0 -1 ) cart. s( 5) = ( 0.0000000 1.0000000 -0.0000000 ) ( 1.0000000 -0.0000000 -0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) isym = 6 180 deg rotation - cart. axis [1,-1,0] cryst. s( 6) = ( 0 -1 0 ) ( -1 0 0 ) ( 0 0 -1 ) cart. s( 6) = ( -0.0000000 -1.0000000 0.0000000 ) ( -1.0000000 0.0000000 -0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) isym = 7 90 deg rotation - cart. axis [0,0,-1] cryst. s( 7) = ( 0 -1 0 ) ( 1 0 0 ) ( 0 0 1 ) cart. s( 7) = ( -0.0000000 1.0000000 0.0000000 ) ( -1.0000000 0.0000000 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) isym = 8 90 deg rotation - cart. axis [0,0,1] cryst. s( 8) = ( 0 1 0 ) ( -1 0 0 ) ( 0 0 1 ) cart. s( 8) = ( 0.0000000 -1.0000000 0.0000000 ) ( 1.0000000 -0.0000000 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) isym = 9 180 deg rotation - cart. axis [1,0,1] cryst. s( 9) = ( 0 0 1 ) ( 0 -1 0 ) ( 1 0 0 ) cart. s( 9) = ( 0.0000000 -0.0000000 1.0000000 ) ( 0.0000000 -1.0000000 0.0000000 ) ( 1.0000000 -0.0000000 -0.0000000 ) isym = 10 180 deg rotation - cart. axis [-1,0,1] cryst. s(10) = ( 0 0 -1 ) ( 0 -1 0 ) ( -1 0 0 ) cart. s(10) = ( -0.0000000 -0.0000000 -1.0000000 ) ( -0.0000000 -1.0000000 0.0000000 ) ( -1.0000000 0.0000000 0.0000000 ) isym = 11 90 deg rotation - cart. axis [0,1,0] cryst. s(11) = ( 0 0 -1 ) ( 0 1 0 ) ( 1 0 0 ) cart. s(11) = ( -0.0000000 0.0000000 1.0000000 ) ( -0.0000000 1.0000000 -0.0000000 ) ( -1.0000000 0.0000000 0.0000000 ) isym = 12 90 deg rotation - cart. axis [0,-1,0] cryst. s(12) = ( 0 0 1 ) ( 0 1 0 ) ( -1 0 0 ) cart. s(12) = ( 0.0000000 0.0000000 -1.0000000 ) ( 0.0000000 1.0000000 -0.0000000 ) ( 1.0000000 -0.0000000 -0.0000000 ) isym = 13 180 deg rotation - cart. axis [0,1,1] cryst. s(13) = ( -1 0 0 ) ( 0 0 1 ) ( 0 1 0 ) cart. s(13) = ( -1.0000000 0.0000000 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) ( 0.0000000 1.0000000 -0.0000000 ) isym = 14 180 deg rotation - cart. axis [0,1,-1] cryst. s(14) = ( -1 0 0 ) ( 0 0 -1 ) ( 0 -1 0 ) cart. s(14) = ( -1.0000000 0.0000000 0.0000000 ) ( 0.0000000 -0.0000000 -1.0000000 ) ( 0.0000000 -1.0000000 0.0000000 ) isym = 15 90 deg rotation - cart. axis [-1,0,0] cryst. s(15) = ( 1 0 0 ) ( 0 0 -1 ) ( 0 1 0 ) cart. s(15) = ( 1.0000000 -0.0000000 0.0000000 ) ( 0.0000000 -0.0000000 1.0000000 ) ( 0.0000000 -1.0000000 0.0000000 ) isym = 16 90 deg rotation - cart. axis [1,0,0] cryst. s(16) = ( 1 0 0 ) ( 0 0 1 ) ( 0 -1 0 ) cart. s(16) = ( 1.0000000 0.0000000 -0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) ( 0.0000000 1.0000000 -0.0000000 ) isym = 17 120 deg rotation - cart. axis [-1,-1,-1] cryst. s(17) = ( 0 0 1 ) ( 1 0 0 ) ( 0 1 0 ) cart. s(17) = ( 0.0000000 1.0000000 -0.0000000 ) ( 0.0000000 -0.0000000 1.0000000 ) ( 1.0000000 -0.0000000 -0.0000000 ) isym = 18 120 deg rotation - cart. axis [-1,1,1] cryst. s(18) = ( 0 0 -1 ) ( -1 0 0 ) ( 0 1 0 ) cart. s(18) = ( -0.0000000 -1.0000000 0.0000000 ) ( -0.0000000 0.0000000 1.0000000 ) ( -1.0000000 0.0000000 0.0000000 ) isym = 19 120 deg rotation - cart. axis [1,1,-1] cryst. s(19) = ( 0 0 -1 ) ( 1 0 0 ) ( 0 -1 0 ) cart. s(19) = ( -0.0000000 1.0000000 -0.0000000 ) ( -0.0000000 0.0000000 -1.0000000 ) ( -1.0000000 0.0000000 0.0000000 ) isym = 20 120 deg rotation - cart. axis [1,-1,1] cryst. s(20) = ( 0 0 1 ) ( -1 0 0 ) ( 0 -1 0 ) cart. s(20) = ( 0.0000000 -1.0000000 -0.0000000 ) ( 0.0000000 -0.0000000 -1.0000000 ) ( 1.0000000 -0.0000000 -0.0000000 ) isym = 21 120 deg rotation - cart. axis [1,1,1] cryst. s(21) = ( 0 1 0 ) ( 0 0 1 ) ( 1 0 0 ) cart. s(21) = ( 0.0000000 0.0000000 1.0000000 ) ( 1.0000000 0.0000000 -0.0000000 ) ( 0.0000000 1.0000000 -0.0000000 ) isym = 22 120 deg rotation - cart. axis [-1,1,-1] cryst. s(22) = ( 0 -1 0 ) ( 0 0 -1 ) ( 1 0 0 ) cart. s(22) = ( -0.0000000 -0.0000000 1.0000000 ) ( -1.0000000 0.0000000 0.0000000 ) ( 0.0000000 -1.0000000 0.0000000 ) isym = 23 120 deg rotation - cart. axis [1,-1,-1] cryst. s(23) = ( 0 -1 0 ) ( 0 0 1 ) ( -1 0 0 ) cart. s(23) = ( -0.0000000 0.0000000 -1.0000000 ) ( -1.0000000 0.0000000 0.0000000 ) ( 0.0000000 1.0000000 -0.0000000 ) isym = 24 120 deg rotation - cart. axis [-1,-1,1] cryst. s(24) = ( 0 1 0 ) ( 0 0 -1 ) ( -1 0 0 ) cart. s(24) = ( 0.0000000 -0.0000000 -1.0000000 ) ( 1.0000000 -0.0000000 -0.0000000 ) ( 0.0000000 -1.0000000 0.0000000 ) isym = 25 inversion cryst. s(25) = ( -1 0 0 ) ( 0 -1 0 ) ( 0 0 -1 ) cart. s(25) = ( -1.0000000 0.0000000 0.0000000 ) ( 0.0000000 -1.0000000 0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) isym = 26 inv. 180 deg rotation - cart. axis [0,0,1] cryst. s(26) = ( 1 0 0 ) ( 0 1 0 ) ( 0 0 -1 ) cart. s(26) = ( 1.0000000 0.0000000 -0.0000000 ) ( 0.0000000 1.0000000 -0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) isym = 27 inv. 180 deg rotation - cart. axis [0,1,0] cryst. s(27) = ( 1 0 0 ) ( 0 -1 0 ) ( 0 0 1 ) cart. s(27) = ( 1.0000000 -0.0000000 0.0000000 ) ( 0.0000000 -1.0000000 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) isym = 28 inv. 180 deg rotation - cart. axis [1,0,0] cryst. s(28) = ( -1 0 0 ) ( 0 1 0 ) ( 0 0 1 ) cart. s(28) = ( -1.0000000 0.0000000 0.0000000 ) ( 0.0000000 1.0000000 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) isym = 29 inv. 180 deg rotation - cart. axis [1,1,0] cryst. s(29) = ( 0 -1 0 ) ( -1 0 0 ) ( 0 0 1 ) cart. s(29) = ( -0.0000000 -1.0000000 0.0000000 ) ( -1.0000000 0.0000000 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) isym = 30 inv. 180 deg rotation - cart. axis [1,-1,0] cryst. s(30) = ( 0 1 0 ) ( 1 0 0 ) ( 0 0 1 ) cart. s(30) = ( 0.0000000 1.0000000 -0.0000000 ) ( 1.0000000 -0.0000000 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) isym = 31 inv. 90 deg rotation - cart. axis [0,0,-1] cryst. s(31) = ( 0 1 0 ) ( -1 0 0 ) ( 0 0 -1 ) cart. s(31) = ( 0.0000000 -1.0000000 -0.0000000 ) ( 1.0000000 -0.0000000 -0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) isym = 32 inv. 90 deg rotation - cart. axis [0,0,1] cryst. s(32) = ( 0 -1 0 ) ( 1 0 0 ) ( 0 0 -1 ) cart. s(32) = ( -0.0000000 1.0000000 -0.0000000 ) ( -1.0000000 0.0000000 -0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) isym = 33 inv. 180 deg rotation - cart. axis [1,0,1] cryst. s(33) = ( 0 0 -1 ) ( 0 1 0 ) ( -1 0 0 ) cart. s(33) = ( -0.0000000 0.0000000 -1.0000000 ) ( -0.0000000 1.0000000 -0.0000000 ) ( -1.0000000 0.0000000 0.0000000 ) isym = 34 inv. 180 deg rotation - cart. axis [-1,0,1] cryst. s(34) = ( 0 0 1 ) ( 0 1 0 ) ( 1 0 0 ) cart. s(34) = ( 0.0000000 0.0000000 1.0000000 ) ( 0.0000000 1.0000000 -0.0000000 ) ( 1.0000000 -0.0000000 -0.0000000 ) isym = 35 inv. 90 deg rotation - cart. axis [0,1,0] cryst. s(35) = ( 0 0 1 ) ( 0 -1 0 ) ( -1 0 0 ) cart. s(35) = ( 0.0000000 -0.0000000 -1.0000000 ) ( 0.0000000 -1.0000000 0.0000000 ) ( 1.0000000 -0.0000000 -0.0000000 ) isym = 36 inv. 90 deg rotation - cart. axis [0,-1,0] cryst. s(36) = ( 0 0 -1 ) ( 0 -1 0 ) ( 1 0 0 ) cart. s(36) = ( -0.0000000 -0.0000000 1.0000000 ) ( -0.0000000 -1.0000000 0.0000000 ) ( -1.0000000 0.0000000 0.0000000 ) isym = 37 inv. 180 deg rotation - cart. axis [0,1,1] cryst. s(37) = ( 1 0 0 ) ( 0 0 -1 ) ( 0 -1 0 ) cart. s(37) = ( 1.0000000 -0.0000000 -0.0000000 ) ( 0.0000000 -0.0000000 -1.0000000 ) ( 0.0000000 -1.0000000 0.0000000 ) isym = 38 inv. 180 deg rotation - cart. axis [0,1,-1] cryst. s(38) = ( 1 0 0 ) ( 0 0 1 ) ( 0 1 0 ) cart. s(38) = ( 1.0000000 0.0000000 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) ( 0.0000000 1.0000000 -0.0000000 ) isym = 39 inv. 90 deg rotation - cart. axis [-1,0,0] cryst. s(39) = ( -1 0 0 ) ( 0 0 1 ) ( 0 -1 0 ) cart. s(39) = ( -1.0000000 0.0000000 -0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) ( 0.0000000 1.0000000 -0.0000000 ) isym = 40 inv. 90 deg rotation - cart. axis [1,0,0] cryst. s(40) = ( -1 0 0 ) ( 0 0 -1 ) ( 0 1 0 ) cart. s(40) = ( -1.0000000 0.0000000 0.0000000 ) ( 0.0000000 -0.0000000 1.0000000 ) ( 0.0000000 -1.0000000 0.0000000 ) isym = 41 inv. 120 deg rotation - cart. axis [-1,-1,-1] cryst. s(41) = ( 0 0 -1 ) ( -1 0 0 ) ( 0 -1 0 ) cart. s(41) = ( -0.0000000 -1.0000000 0.0000000 ) ( -0.0000000 0.0000000 -1.0000000 ) ( -1.0000000 0.0000000 0.0000000 ) isym = 42 inv. 120 deg rotation - cart. axis [-1,1,1] cryst. s(42) = ( 0 0 1 ) ( 1 0 0 ) ( 0 -1 0 ) cart. s(42) = ( 0.0000000 1.0000000 -0.0000000 ) ( 0.0000000 -0.0000000 -1.0000000 ) ( 1.0000000 -0.0000000 -0.0000000 ) isym = 43 inv. 120 deg rotation - cart. axis [1,1,-1] cryst. s(43) = ( 0 0 1 ) ( -1 0 0 ) ( 0 1 0 ) cart. s(43) = ( 0.0000000 -1.0000000 0.0000000 ) ( 0.0000000 -0.0000000 1.0000000 ) ( 1.0000000 -0.0000000 -0.0000000 ) isym = 44 inv. 120 deg rotation - cart. axis [1,-1,1] cryst. s(44) = ( 0 0 -1 ) ( 1 0 0 ) ( 0 1 0 ) cart. s(44) = ( -0.0000000 1.0000000 0.0000000 ) ( -0.0000000 0.0000000 1.0000000 ) ( -1.0000000 0.0000000 0.0000000 ) isym = 45 inv. 120 deg rotation - cart. axis [1,1,1] cryst. s(45) = ( 0 -1 0 ) ( 0 0 -1 ) ( -1 0 0 ) cart. s(45) = ( -0.0000000 -0.0000000 -1.0000000 ) ( -1.0000000 0.0000000 0.0000000 ) ( 0.0000000 -1.0000000 0.0000000 ) isym = 46 inv. 120 deg rotation - cart. axis [-1,1,-1] cryst. s(46) = ( 0 1 0 ) ( 0 0 1 ) ( -1 0 0 ) cart. s(46) = ( 0.0000000 0.0000000 -1.0000000 ) ( 1.0000000 0.0000000 -0.0000000 ) ( 0.0000000 1.0000000 -0.0000000 ) isym = 47 inv. 120 deg rotation - cart. axis [1,-1,-1] cryst. s(47) = ( 0 1 0 ) ( 0 0 -1 ) ( 1 0 0 ) cart. s(47) = ( 0.0000000 -0.0000000 1.0000000 ) ( 1.0000000 -0.0000000 -0.0000000 ) ( 0.0000000 -1.0000000 0.0000000 ) isym = 48 inv. 120 deg rotation - cart. axis [-1,-1,1] cryst. s(48) = ( 0 -1 0 ) ( 0 0 1 ) ( 1 0 0 ) cart. s(48) = ( -0.0000000 0.0000000 1.0000000 ) ( -1.0000000 0.0000000 0.0000000 ) ( 0.0000000 1.0000000 -0.0000000 ) double point group O_h (m-3m) there are 16 classes and 6 irreducible representations the character table: E -E 8C3 -8C3 3C2 6C4 -6C4 6C2' i -i 8S6 -8S6 -3C2 -6C2' G_6+ 2.00 -2.00 1.00 -1.00 0.00 1.41 -1.41 0.00 2.00 -2.00 1.00 -1.00 G_7+ 2.00 -2.00 1.00 -1.00 0.00 -1.41 1.41 0.00 2.00 -2.00 1.00 -1.00 G_8+ 4.00 -4.00 -1.00 1.00 0.00 0.00 0.00 0.00 4.00 -4.00 -1.00 1.00 G_6- 2.00 -2.00 1.00 -1.00 0.00 1.41 -1.41 0.00 -2.00 2.00 -1.00 1.00 G_7- 2.00 -2.00 1.00 -1.00 0.00 -1.41 1.41 0.00 -2.00 2.00 -1.00 1.00 G_8- 4.00 -4.00 -1.00 1.00 0.00 0.00 0.00 0.00 -4.00 4.00 1.00 -1.00 3s_h 6S4 -6S4 6s_d -3s_h -6s_d G_6+ 0.00 1.41 -1.41 0.00 G_7+ 0.00 -1.41 1.41 0.00 G_8+ 0.00 0.00 0.00 0.00 G_6- 0.00 -1.41 1.41 0.00 G_7- 0.00 1.41 -1.41 0.00 G_8- 0.00 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 8C3 17 19 20 18 24 21 22 23 120 deg rotation - cart. axis [-1,-1,-1] -8C3 -17 -19 -20 -18 -24 -21 -22 -23 120 deg rotation - cart. axis [-1,-1,-1] E 3C2 -3C2 2 -2 4 -4 3 -3 180 deg rotation - cart. axis [0,0,1] 6C4 7 8 15 16 12 11 90 deg rotation - cart. axis [0,0,-1] -6C4 -7 -8 -15 -16 -12 -11 90 deg rotation - cart. axis [0,0,-1] E 6C2'-6C2' 5 -5 6 -6 14 -13 -14 13 -10 -9 10 9 180 deg rotation - cart. axis [1,1,0] i 25 inversion -i -25 inversion E 8S6 41 43 44 42 48 45 46 47 inv. 120 deg rotation - cart. axis [-1,-1,-1] -8S6 -41 -43 -44 -42 -48 -45 -46 -47 inv. 120 deg rotation - cart. axis [-1,-1,-1] E 3s_h-3s_h 26 -26 28 -28 27 -27 inv. 180 deg rotation - cart. axis [0,0,1] 6S4 31 32 39 40 36 35 inv. 90 deg rotation - cart. axis [0,0,-1] -6S4 -31 -32 -39 -40 -36 -35 inv. 90 deg rotation - cart. axis [0,0,-1] E 6s_d-6s_d 29 -29 30 -30 38 -37 -38 37 -34 -33 34 33 inv. 180 deg rotation - cart. axis [1,1,0] Cartesian axes number of k points= 56 Fermi-Dirac smearing, width (Ry)= 0.0010 cart. coord. in units 2pi/alat k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0010000 k( 2) = ( 0.0000000 0.0000000 0.1000000), wk = 0.0060000 k( 3) = ( 0.0000000 0.0000000 0.2000000), wk = 0.0060000 k( 4) = ( 0.0000000 0.0000000 0.3000000), wk = 0.0060000 k( 5) = ( 0.0000000 0.0000000 0.4000000), wk = 0.0060000 k( 6) = ( 0.0000000 0.0000000 -0.5000000), wk = 0.0030000 k( 7) = ( 0.0000000 0.1000000 0.1000000), wk = 0.0120000 k( 8) = ( 0.0000000 0.1000000 0.2000000), wk = 0.0240000 k( 9) = ( 0.0000000 0.1000000 0.3000000), wk = 0.0240000 k( 10) = ( 0.0000000 0.1000000 0.4000000), wk = 0.0240000 k( 11) = ( 0.0000000 0.1000000 -0.5000000), wk = 0.0120000 k( 12) = ( 0.0000000 0.2000000 0.2000000), wk = 0.0120000 k( 13) = ( 0.0000000 0.2000000 0.3000000), wk = 0.0240000 k( 14) = ( 0.0000000 0.2000000 0.4000000), wk = 0.0240000 k( 15) = ( 0.0000000 0.2000000 -0.5000000), wk = 0.0120000 k( 16) = ( 0.0000000 0.3000000 0.3000000), wk = 0.0120000 k( 17) = ( 0.0000000 0.3000000 0.4000000), wk = 0.0240000 k( 18) = ( 0.0000000 0.3000000 -0.5000000), wk = 0.0120000 k( 19) = ( 0.0000000 0.4000000 0.4000000), wk = 0.0120000 k( 20) = ( 0.0000000 0.4000000 -0.5000000), wk = 0.0120000 k( 21) = ( 0.0000000 -0.5000000 -0.5000000), wk = 0.0030000 k( 22) = ( 0.1000000 0.1000000 0.1000000), wk = 0.0080000 k( 23) = ( 0.1000000 0.1000000 0.2000000), wk = 0.0240000 k( 24) = ( 0.1000000 0.1000000 0.3000000), wk = 0.0240000 k( 25) = ( 0.1000000 0.1000000 0.4000000), wk = 0.0240000 k( 26) = ( 0.1000000 0.1000000 -0.5000000), wk = 0.0120000 k( 27) = ( 0.1000000 0.2000000 0.2000000), wk = 0.0240000 k( 28) = ( 0.1000000 0.2000000 0.3000000), wk = 0.0480000 k( 29) = ( 0.1000000 0.2000000 0.4000000), wk = 0.0480000 k( 30) = ( 0.1000000 0.2000000 -0.5000000), wk = 0.0240000 k( 31) = ( 0.1000000 0.3000000 0.3000000), wk = 0.0240000 k( 32) = ( 0.1000000 0.3000000 0.4000000), wk = 0.0480000 k( 33) = ( 0.1000000 0.3000000 -0.5000000), wk = 0.0240000 k( 34) = ( 0.1000000 0.4000000 0.4000000), wk = 0.0240000 k( 35) = ( 0.1000000 0.4000000 -0.5000000), wk = 0.0240000 k( 36) = ( 0.1000000 -0.5000000 -0.5000000), wk = 0.0060000 k( 37) = ( 0.2000000 0.2000000 0.2000000), wk = 0.0080000 k( 38) = ( 0.2000000 0.2000000 0.3000000), wk = 0.0240000 k( 39) = ( 0.2000000 0.2000000 0.4000000), wk = 0.0240000 k( 40) = ( 0.2000000 0.2000000 -0.5000000), wk = 0.0120000 k( 41) = ( 0.2000000 0.3000000 0.3000000), wk = 0.0240000 k( 42) = ( 0.2000000 0.3000000 0.4000000), wk = 0.0480000 k( 43) = ( 0.2000000 0.3000000 -0.5000000), wk = 0.0240000 k( 44) = ( 0.2000000 0.4000000 0.4000000), wk = 0.0240000 k( 45) = ( 0.2000000 0.4000000 -0.5000000), wk = 0.0240000 k( 46) = ( 0.2000000 -0.5000000 -0.5000000), wk = 0.0060000 k( 47) = ( 0.3000000 0.3000000 0.3000000), wk = 0.0080000 k( 48) = ( 0.3000000 0.3000000 0.4000000), wk = 0.0240000 k( 49) = ( 0.3000000 0.3000000 -0.5000000), wk = 0.0120000 k( 50) = ( 0.3000000 0.4000000 0.4000000), wk = 0.0240000 k( 51) = ( 0.3000000 0.4000000 -0.5000000), wk = 0.0240000 k( 52) = ( 0.3000000 -0.5000000 -0.5000000), wk = 0.0060000 k( 53) = ( 0.4000000 0.4000000 0.4000000), wk = 0.0080000 k( 54) = ( 0.4000000 0.4000000 -0.5000000), wk = 0.0120000 k( 55) = ( 0.4000000 -0.5000000 -0.5000000), wk = 0.0060000 k( 56) = ( -0.5000000 -0.5000000 -0.5000000), wk = 0.0010000 cryst. coord. k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0010000 k( 2) = ( 0.0000000 0.0000000 0.1000000), wk = 0.0060000 k( 3) = ( 0.0000000 0.0000000 0.2000000), wk = 0.0060000 k( 4) = ( 0.0000000 0.0000000 0.3000000), wk = 0.0060000 k( 5) = ( 0.0000000 0.0000000 0.4000000), wk = 0.0060000 k( 6) = ( 0.0000000 0.0000000 -0.5000000), wk = 0.0030000 k( 7) = ( 0.0000000 0.1000000 0.1000000), wk = 0.0120000 k( 8) = ( 0.0000000 0.1000000 0.2000000), wk = 0.0240000 k( 9) = ( 0.0000000 0.1000000 0.3000000), wk = 0.0240000 k( 10) = ( 0.0000000 0.1000000 0.4000000), wk = 0.0240000 k( 11) = ( 0.0000000 0.1000000 -0.5000000), wk = 0.0120000 k( 12) = ( 0.0000000 0.2000000 0.2000000), wk = 0.0120000 k( 13) = ( 0.0000000 0.2000000 0.3000000), wk = 0.0240000 k( 14) = ( 0.0000000 0.2000000 0.4000000), wk = 0.0240000 k( 15) = ( 0.0000000 0.2000000 -0.5000000), wk = 0.0120000 k( 16) = ( 0.0000000 0.3000000 0.3000000), wk = 0.0120000 k( 17) = ( 0.0000000 0.3000000 0.4000000), wk = 0.0240000 k( 18) = ( 0.0000000 0.3000000 -0.5000000), wk = 0.0120000 k( 19) = ( 0.0000000 0.4000000 0.4000000), wk = 0.0120000 k( 20) = ( 0.0000000 0.4000000 -0.5000000), wk = 0.0120000 k( 21) = ( 0.0000000 -0.5000000 -0.5000000), wk = 0.0030000 k( 22) = ( 0.1000000 0.1000000 0.1000000), wk = 0.0080000 k( 23) = ( 0.1000000 0.1000000 0.2000000), wk = 0.0240000 k( 24) = ( 0.1000000 0.1000000 0.3000000), wk = 0.0240000 k( 25) = ( 0.1000000 0.1000000 0.4000000), wk = 0.0240000 k( 26) = ( 0.1000000 0.1000000 -0.5000000), wk = 0.0120000 k( 27) = ( 0.1000000 0.2000000 0.2000000), wk = 0.0240000 k( 28) = ( 0.1000000 0.2000000 0.3000000), wk = 0.0480000 k( 29) = ( 0.1000000 0.2000000 0.4000000), wk = 0.0480000 k( 30) = ( 0.1000000 0.2000000 -0.5000000), wk = 0.0240000 k( 31) = ( 0.1000000 0.3000000 0.3000000), wk = 0.0240000 k( 32) = ( 0.1000000 0.3000000 0.4000000), wk = 0.0480000 k( 33) = ( 0.1000000 0.3000000 -0.5000000), wk = 0.0240000 k( 34) = ( 0.1000000 0.4000000 0.4000000), wk = 0.0240000 k( 35) = ( 0.1000000 0.4000000 -0.5000000), wk = 0.0240000 k( 36) = ( 0.1000000 -0.5000000 -0.5000000), wk = 0.0060000 k( 37) = ( 0.2000000 0.2000000 0.2000000), wk = 0.0080000 k( 38) = ( 0.2000000 0.2000000 0.3000000), wk = 0.0240000 k( 39) = ( 0.2000000 0.2000000 0.4000000), wk = 0.0240000 k( 40) = ( 0.2000000 0.2000000 -0.5000000), wk = 0.0120000 k( 41) = ( 0.2000000 0.3000000 0.3000000), wk = 0.0240000 k( 42) = ( 0.2000000 0.3000000 0.4000000), wk = 0.0480000 k( 43) = ( 0.2000000 0.3000000 -0.5000000), wk = 0.0240000 k( 44) = ( 0.2000000 0.4000000 0.4000000), wk = 0.0240000 k( 45) = ( 0.2000000 0.4000000 -0.5000000), wk = 0.0240000 k( 46) = ( 0.2000000 -0.5000000 -0.5000000), wk = 0.0060000 k( 47) = ( 0.3000000 0.3000000 0.3000000), wk = 0.0080000 k( 48) = ( 0.3000000 0.3000000 0.4000000), wk = 0.0240000 k( 49) = ( 0.3000000 0.3000000 -0.5000000), wk = 0.0120000 k( 50) = ( 0.3000000 0.4000000 0.4000000), wk = 0.0240000 k( 51) = ( 0.3000000 0.4000000 -0.5000000), wk = 0.0240000 k( 52) = ( 0.3000000 -0.5000000 -0.5000000), wk = 0.0060000 k( 53) = ( 0.4000000 0.4000000 0.4000000), wk = 0.0080000 k( 54) = ( 0.4000000 0.4000000 -0.5000000), wk = 0.0120000 k( 55) = ( 0.4000000 -0.5000000 -0.5000000), wk = 0.0060000 k( 56) = ( -0.5000000 -0.5000000 -0.5000000), wk = 0.0010000 Dense grid: 52635 G-vectors FFT dimensions: ( 48, 48, 48) Smooth grid: 11981 G-vectors FFT dimensions: ( 30, 30, 30) Largest allocated arrays est. size (Mb) dimensions Kohn-Sham Wavefunctions 0.03 Mb ( 92, 22) NL pseudopotentials 0.03 Mb ( 46, 48) Each V/rho on FFT grid 0.07 Mb ( 4608) Each G-vector array 0.01 Mb ( 1463) G-vector shells 0.00 Mb ( 348) Largest temporary arrays est. size (Mb) dimensions Auxiliary wavefunctions 0.12 Mb ( 92, 88) Each subspace H/S matrix 0.01 Mb ( 22, 22) Each matrix 0.03 Mb ( 48, 2, 22) Arrays for rho mixing 0.56 Mb ( 4608, 8) Initial potential from superposition of free atoms starting charge 13.99959, renormalised to 14.00000 Starting wfc are 28 randomized atomic wfcs total cpu time spent up to now is 2.2 secs per-process dynamical memory: 21.2 Mb Self-consistent Calculation iteration # 1 ecut= 81.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.00E-02, avg # of iterations = 3.2 Threshold (ethr) on eigenvalues was too large: Diagonalizing with lowered threshold Davidson diagonalization with overlap ethr = 3.29E-05, avg # of iterations = 3.6 total cpu time spent up to now is 5.0 secs total energy = -130.07773914 Ry Harris-Foulkes estimate = -130.07977967 Ry estimated scf accuracy < 0.00375203 Ry iteration # 2 ecut= 81.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.68E-05, avg # of iterations = 2.1 total cpu time spent up to now is 6.2 secs total energy = -130.07545632 Ry Harris-Foulkes estimate = -130.08117225 Ry estimated scf accuracy < 0.01924872 Ry iteration # 3 ecut= 81.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.68E-05, avg # of iterations = 2.0 total cpu time spent up to now is 7.4 secs total energy = -130.07861777 Ry Harris-Foulkes estimate = -130.07891493 Ry estimated scf accuracy < 0.00124498 Ry iteration # 4 ecut= 81.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 8.89E-06, avg # of iterations = 1.2 total cpu time spent up to now is 8.3 secs total energy = -130.07875131 Ry Harris-Foulkes estimate = -130.07875179 Ry estimated scf accuracy < 0.00000306 Ry iteration # 5 ecut= 81.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.18E-08, avg # of iterations = 3.9 total cpu time spent up to now is 10.0 secs total energy = -130.07875608 Ry Harris-Foulkes estimate = -130.07875621 Ry estimated scf accuracy < 0.00000026 Ry iteration # 6 ecut= 81.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.89E-09, avg # of iterations = 2.0 total cpu time spent up to now is 11.1 secs total energy = -130.07875610 Ry Harris-Foulkes estimate = -130.07875610 Ry estimated scf accuracy < 0.00000001 Ry iteration # 7 ecut= 81.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.07E-10, avg # of iterations = 3.0 total cpu time spent up to now is 12.3 secs End of self-consistent calculation k = 0.0000 0.0000 0.0000 ( 1503 PWs) bands (ev): -87.5733 -87.5733 1.8038 1.8038 8.6417 8.6417 8.6417 8.6417 10.7885 10.7885 10.7885 10.7885 10.9318 10.9318 18.8261 18.8261 18.9193 18.9193 18.9193 18.9193 26.0560 26.0560 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.0000 0.1000 ( 1482 PWs) bands (ev): -87.5732 -87.5732 2.0022 2.0022 8.6573 8.6573 8.6796 8.6796 10.6762 10.6762 10.7309 10.7309 10.8835 10.8835 17.7418 17.7418 19.1667 19.1667 19.2280 19.2280 26.1135 26.1135 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.0000 0.2000 ( 1478 PWs) bands (ev): -87.5729 -87.5729 2.5837 2.5837 8.6513 8.6513 8.7803 8.7803 10.4035 10.4035 10.4834 10.4834 10.8758 10.8758 15.6153 15.6153 20.0237 20.0237 20.0844 20.0844 26.2844 26.2844 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.0000 0.3000 ( 1486 PWs) bands (ev): -87.5726 -87.5726 3.5010 3.5010 8.4459 8.4459 8.9074 8.9074 10.0988 10.0988 10.1834 10.1834 10.8960 10.8960 13.6843 13.6843 21.2730 21.2730 21.3278 21.3278 26.5519 26.5519 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.0000 0.4000 ( 1490 PWs) bands (ev): -87.5723 -87.5723 4.6334 4.6334 7.8011 7.8011 9.0124 9.0124 9.8713 9.8713 9.9601 9.9601 10.9152 10.9152 12.4808 12.4808 22.6546 22.6546 22.6940 22.6940 26.8427 26.8427 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.0000-0.5000 ( 1510 PWs) bands (ev): -87.5722 -87.5722 5.4118 5.4118 7.1537 7.1537 9.0529 9.0529 9.7884 9.7884 9.8791 9.8791 10.9228 10.9228 12.1181 12.1181 23.4227 23.4227 23.4448 23.4448 26.9824 26.9825 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 0.3925 0.3925 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.1000 0.1000 ( 1484 PWs) bands (ev): -87.5731 -87.5731 2.2002 2.2002 8.6915 8.6915 8.7056 8.7056 10.5788 10.5788 10.6816 10.6816 10.8150 10.8150 17.6045 17.6045 18.4815 18.4815 19.4906 19.4906 26.7933 26.7933 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.1000 0.2000 ( 1474 PWs) bands (ev): -87.5728 -87.5728 2.7802 2.7802 8.7006 8.7006 8.8074 8.8074 10.3053 10.3053 10.4647 10.4647 10.7913 10.7913 15.7348 15.7348 19.0164 19.0164 20.3051 20.3051 27.2190 27.2190 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.1000 0.3000 ( 1494 PWs) bands (ev): -87.5725 -87.5725 3.6955 3.6955 8.4916 8.4916 8.9464 8.9464 10.0308 10.0308 10.1820 10.1820 10.8165 10.8165 13.7971 13.7971 20.1406 20.1406 21.4883 21.4883 27.5751 27.5751 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.1000 0.4000 ( 1487 PWs) bands (ev): -87.5722 -87.5722 4.8306 4.8306 7.8310 7.8310 9.0689 9.0689 9.8731 9.8731 9.9775 9.9775 10.8415 10.8415 12.5210 12.5210 21.4233 21.4233 22.7754 22.7754 26.8323 26.8323 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.1000-0.5000 ( 1486 PWs) bands (ev): -87.5721 -87.5721 5.6356 5.6356 7.1605 7.1605 9.1198 9.1198 9.8197 9.8197 9.9077 9.9077 10.8514 10.8514 12.1100 12.1100 22.1775 22.1775 23.4653 23.4653 25.8723 25.8723 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 0.5398 0.5398 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.2000 0.2000 ( 1484 PWs) bands (ev): -87.5726 -87.5726 3.3551 3.3551 8.7990 8.7990 8.8635 8.8635 10.0335 10.0335 10.4272 10.4272 10.6347 10.6347 15.4461 15.4461 17.8522 17.8522 21.0018 21.0018 27.8137 27.8137 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.2000 0.3000 ( 1509 PWs) bands (ev): -87.5723 -87.5723 4.2600 4.2600 8.5906 8.5906 9.0377 9.0377 9.8441 9.8441 10.2315 10.2315 10.6218 10.6218 13.9464 13.9464 18.3560 18.3560 22.0015 22.0015 25.8649 25.8649 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.2000 0.4000 ( 1496 PWs) bands (ev): -87.5720 -87.5720 5.3906 5.3906 7.9219 7.9219 9.2184 9.2184 9.8557 9.8557 10.0492 10.0492 10.6552 10.6552 12.5924 12.5924 19.5022 19.5022 23.0407 23.0407 23.7426 23.7426 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.2000-0.5000 ( 1502 PWs) bands (ev): -87.5719 -87.5719 6.2843 6.2843 7.1847 7.1847 9.3000 9.3000 9.8934 9.8934 9.9833 9.9833 10.6704 10.6704 12.0733 12.0733 20.3725 20.3725 22.5501 22.5501 23.5535 23.5535 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 0.9456 0.9456 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.3000 0.3000 ( 1500 PWs) bands (ev): -87.5719 -87.5719 5.1332 5.1332 8.5369 8.5369 9.1746 9.1746 9.7531 9.7531 10.2571 10.2571 10.4426 10.4426 13.5350 13.5350 17.5263 17.5263 22.7071 22.7071 23.2838 23.2838 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.3000 0.4000 ( 1503 PWs) bands (ev): -87.5717 -87.5717 6.1960 6.1960 8.0749 8.0749 9.4106 9.4106 9.8431 9.8431 10.1501 10.1501 10.4392 10.4392 12.5238 12.5238 18.0138 18.0138 21.1121 21.1121 23.3788 23.3788 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.3000-0.5000 ( 1502 PWs) bands (ev): -87.5716 -87.5716 7.2284 7.2284 7.2739 7.2739 9.5391 9.5391 9.9592 9.9592 10.0851 10.0851 10.4584 10.4584 11.9631 11.9631 18.9527 18.9527 19.6822 19.6822 23.6754 23.6754 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.4000 0.4000 ( 1516 PWs) bands (ev): -87.5714 -87.5714 6.9635 6.9635 8.2663 8.2663 9.6323 9.6323 9.8864 9.8864 10.2094 10.2094 10.2991 10.2991 12.0977 12.0977 17.3990 17.3990 19.1359 19.1359 23.6697 23.6697 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 0.7439 0.7439 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.4000-0.5000 ( 1500 PWs) bands (ev): -87.5713 -87.5713 7.2766 7.2766 8.3685 8.3685 9.7838 9.7838 9.9905 9.9905 10.1691 10.1691 10.3002 10.3002 11.6960 11.6960 17.6123 17.6123 18.0775 18.0775 23.7873 23.7873 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000-0.5000-0.5000 ( 1492 PWs) bands (ev): -87.5712 -87.5712 7.2985 7.2985 8.9194 8.9194 9.9504 9.9504 10.0262 10.0262 10.1759 10.1759 10.2573 10.2573 11.4254 11.4254 16.8258 16.8258 17.7842 17.7842 23.8337 23.8337 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1000 0.1000 0.1000 ( 1472 PWs) bands (ev): -87.5730 -87.5730 2.3975 2.3975 8.7258 8.7258 8.7371 8.7371 10.5227 10.5227 10.6189 10.6189 10.7196 10.7196 17.8740 17.8740 17.9122 17.9122 19.2251 19.2251 28.0800 28.0822 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1000 0.1000 0.2000 ( 1480 PWs) bands (ev): -87.5727 -87.5727 2.9752 2.9752 8.7481 8.7481 8.8394 8.8394 10.2848 10.2848 10.3844 10.3844 10.6877 10.6877 15.9060 15.9060 18.6830 18.6830 19.8388 19.8388 28.3904 28.3904 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1000 0.1000 0.3000 ( 1491 PWs) bands (ev): -87.5724 -87.5724 3.8865 3.8865 8.5394 8.5394 8.9821 8.9821 9.9909 9.9909 10.1589 10.1589 10.7243 10.7243 13.9445 13.9445 19.8135 19.8135 20.9111 20.9111 28.7439 28.7440 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1000 0.1000 0.4000 ( 1493 PWs) bands (ev): -87.5721 -87.5721 5.0211 5.0211 7.8664 7.8664 9.1205 9.1205 9.7318 9.7318 10.1403 10.1403 10.7592 10.7592 12.5898 12.5898 21.0469 21.0469 22.1726 22.1726 26.9167 26.9167 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1000 0.1000-0.5000 ( 1492 PWs) bands (ev): -87.5720 -87.5720 5.8534 5.8534 7.1701 7.1701 9.1896 9.1896 9.6196 9.6196 10.1747 10.1747 10.7731 10.7731 12.1163 12.1163 21.7258 21.7258 22.9662 22.9662 25.9114 25.9114 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 0.4243 0.4243 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1000 0.2000 0.2000 ( 1491 PWs) bands (ev): -87.5725 -87.5725 3.5446 3.5446 8.8476 8.8476 8.8986 8.8986 10.0588 10.0588 10.3367 10.3367 10.4999 10.4999 15.7473 15.7473 17.6838 17.6838 20.2478 20.2478 28.5453 28.5453 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1000 0.2000 0.3000 ( 1492 PWs) bands (ev): -87.5722 -87.5722 4.4392 4.4392 8.6457 8.6457 9.0496 9.0496 9.8403 9.8403 10.1988 10.1988 10.5125 10.5125 14.1926 14.1926 18.2988 18.2988 21.1526 21.1526 26.1357 26.1357 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1000 0.2000 0.4000 ( 1501 PWs) bands (ev): -87.5719 -87.5719 5.5576 5.5576 7.9717 7.9717 9.2237 9.2237 9.6277 9.6277 10.3317 10.3317 10.5689 10.5689 12.7407 12.7407 19.4768 19.4768 22.1917 22.1917 24.0011 24.0011 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1000 0.2000-0.5000 ( 1502 PWs) bands (ev): -87.5718 -87.5718 6.4798 6.4798 7.2004 7.2004 9.3627 9.3627 9.4634 9.4634 10.4954 10.4954 10.6085 10.6085 12.1178 12.1178 20.3019 20.3019 22.7626 22.7626 22.8752 22.8752 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 0.3986 0.3986 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1000 0.3000 0.3000 ( 1499 PWs) bands (ev): -87.5718 -87.5718 5.2891 5.2891 8.6043 8.6043 9.1010 9.1010 9.7683 9.7683 10.2490 10.2490 10.3866 10.3866 13.8676 13.8676 17.4843 17.4843 21.8028 21.8028 23.5537 23.5537 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1000 0.3000 0.4000 ( 1500 PWs) bands (ev): -87.5716 -87.5716 6.3140 6.3140 8.1409 8.1409 9.2315 9.2315 9.6792 9.6792 10.3848 10.3848 10.5362 10.5362 12.7833 12.7833 18.0296 18.0296 21.2195 21.2195 22.7047 22.7047 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1000 0.3000-0.5000 ( 1496 PWs) bands (ev): -87.5715 -87.5715 7.2500 7.2500 7.4155 7.4155 9.3148 9.3148 9.5975 9.5975 10.4277 10.4277 10.8620 10.8620 12.0646 12.0646 18.9597 18.9597 19.8555 19.8555 23.0535 23.0535 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 0.9706 0.9706 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1000 0.4000 0.4000 ( 1506 PWs) bands (ev): -87.5713 -87.5713 7.0160 7.0160 8.3335 8.3335 9.2065 9.2065 9.6460 9.6460 10.5795 10.5795 10.6914 10.6914 12.4034 12.4034 17.4212 17.4212 19.2309 19.2309 23.0892 23.0892 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1000 0.4000-0.5000 ( 1506 PWs) bands (ev): -87.5712 -87.5712 7.3022 7.3022 8.4232 8.4232 9.2360 9.2360 9.5542 9.5542 10.6608 10.6608 11.1048 11.1048 11.8517 11.8517 17.7093 17.7093 18.0893 18.0893 23.2831 23.2831 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1000-0.5000-0.5000 ( 1500 PWs) bands (ev): -87.5711 -87.5711 7.3256 7.3256 9.0820 9.0820 9.2149 9.2149 9.2445 9.2445 11.1476 11.1476 11.2255 11.2255 11.4383 11.4383 16.8665 16.8665 17.7904 17.7904 23.3948 23.3948 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2000 0.2000 0.2000 ( 1496 PWs) bands (ev): -87.5722 -87.5722 4.0953 4.0953 8.9165 8.9165 8.9900 8.9900 10.0540 10.0540 10.1868 10.1868 10.2376 10.2376 16.5534 16.5534 16.5619 16.5619 19.7790 19.7790 28.3981 28.3981 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2000 0.2000 0.3000 ( 1490 PWs) bands (ev): -87.5719 -87.5719 4.9520 4.9520 8.7554 8.7554 9.0331 9.0331 9.8368 9.8368 10.1828 10.1828 10.3079 10.3079 14.7459 14.7459 17.7165 17.7165 20.2891 20.2891 26.4373 26.4373 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2000 0.2000 0.4000 ( 1503 PWs) bands (ev): -87.5716 -87.5716 6.0127 6.0127 8.1075 8.1075 9.0546 9.0546 9.6603 9.6603 10.3511 10.3511 10.6850 10.6850 13.1124 13.1124 19.0453 19.0453 21.2028 21.2028 24.4416 24.4416 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2000 0.2000-0.5000 ( 1504 PWs) bands (ev): -87.5715 -87.5715 7.0189 7.0189 7.2448 7.2448 9.0516 9.0516 9.6097 9.6097 10.3915 10.3915 11.1681 11.1681 12.2192 12.2192 19.8750 19.8750 21.9654 21.9654 23.2784 23.2784 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 0.0004 0.0004 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2000 0.3000 0.3000 ( 1498 PWs) bands (ev): -87.5716 -87.5716 5.7214 5.7214 8.7090 8.7090 8.9042 8.9042 9.8624 9.8624 10.2555 10.2555 10.3564 10.3564 14.7426 14.7426 17.1306 17.1306 20.5121 20.5121 23.9957 23.9957 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2000 0.3000 0.4000 ( 1502 PWs) bands (ev): -87.5713 -87.5713 6.6133 6.6133 8.2670 8.2670 8.8080 8.8080 9.8186 9.8186 10.3853 10.3853 10.9566 10.9566 13.4768 13.4768 17.9731 17.9731 21.1158 21.1158 21.8855 21.8855 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2000 0.3000-0.5000 ( 1504 PWs) bands (ev): -87.5712 -87.5712 7.3082 7.3082 7.7299 7.7299 8.7661 8.7661 9.8100 9.8100 10.4249 10.4249 11.7932 11.7932 12.3312 12.3312 18.9506 18.9506 20.3395 20.3395 21.8369 21.8369 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2000 0.4000 0.4000 ( 1492 PWs) bands (ev): -87.5711 -87.5711 7.1427 7.1427 8.3273 8.3273 8.6407 8.6407 9.7701 9.7701 10.8630 10.8630 11.3569 11.3569 13.3057 13.3057 17.4319 17.4319 19.5401 19.5401 21.8199 21.8199 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2000 0.4000-0.5000 ( 1494 PWs) bands (ev): -87.5710 -87.5710 7.3703 7.3703 8.3011 8.3011 8.5846 8.5846 9.7444 9.7444 11.0094 11.0094 12.2814 12.2814 12.4337 12.4337 18.0006 18.0006 18.1312 18.1312 22.1535 22.1535 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2000-0.5000-0.5000 ( 1492 PWs) bands (ev): -87.5709 -87.5709 7.3978 7.3978 8.4771 8.4771 8.5476 8.5476 9.6928 9.6928 11.4336 11.4336 12.4336 12.4336 12.5322 12.5322 16.9921 16.9921 17.8162 17.8162 22.3937 22.3937 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3000 0.3000 0.3000 ( 1493 PWs) bands (ev): -87.5713 -87.5713 6.3299 6.3299 8.5750 8.5750 8.6796 8.6796 10.1924 10.1924 10.3086 10.3086 10.5501 10.5501 15.9776 15.9776 16.0129 16.0129 20.0612 20.0612 24.6651 24.6662 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3000 0.3000 0.4000 ( 1485 PWs) bands (ev): -87.5710 -87.5710 6.9733 6.9733 8.2631 8.2631 8.4409 8.4409 10.2624 10.2624 10.5017 10.5017 11.3984 11.3984 14.3701 14.3701 17.5225 17.5225 20.4107 20.4107 22.1005 22.1005 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3000 0.3000-0.5000 ( 1496 PWs) bands (ev): -87.5709 -87.5709 7.3858 7.3858 7.9523 7.9523 8.3612 8.3612 10.2751 10.2751 10.5603 10.5603 12.7385 12.7385 12.7714 12.7714 18.7478 18.7478 20.5428 20.5428 20.9619 20.9619 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3000 0.4000 0.4000 ( 1497 PWs) bands (ev): -87.5708 -87.5708 7.2947 7.2947 8.1084 8.1084 8.2034 8.2034 10.4092 10.4092 10.9860 10.9860 12.1849 12.1849 14.6519 14.6519 17.2131 17.2131 20.0694 20.0694 20.5946 20.5946 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 0.0047 0.0047 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3000 0.4000-0.5000 ( 1502 PWs) bands (ev): -87.5707 -87.5707 7.4573 7.4573 7.9985 7.9985 8.1127 8.1127 10.4353 10.4353 11.1561 11.1561 13.3996 13.3996 13.6262 13.6262 18.2024 18.2024 18.4439 18.4439 20.9645 20.9645 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3000-0.5000-0.5000 ( 1496 PWs) bands (ev): -87.5706 -87.5706 7.4891 7.4891 7.9782 7.9782 8.0418 8.0418 10.4638 10.4638 11.4467 11.4467 13.9516 13.9516 14.0541 14.0541 17.2094 17.2094 17.8763 17.8763 21.3299 21.3299 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4000 0.4000 0.4000 ( 1493 PWs) bands (ev): -87.5705 -87.5705 7.4426 7.4426 7.8694 7.8694 7.9367 7.9367 11.0235 11.0235 11.0583 11.0583 13.3273 13.3273 16.3307 16.3307 16.3362 16.3362 19.9794 19.9794 20.6147 20.6149 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4000 0.4000-0.5000 ( 1500 PWs) bands (ev): -87.5704 -87.5704 7.5306 7.5306 7.7623 7.7623 7.8312 7.8312 11.0574 11.0574 11.2752 11.2752 14.6807 14.6807 14.9923 14.9923 18.1861 18.1861 18.4832 18.4832 20.1516 20.1516 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4000-0.5000-0.5000 ( 1504 PWs) bands (ev): -87.5703 -87.5703 7.5606 7.5606 7.6743 7.6743 7.7391 7.7391 11.1683 11.1683 11.4566 11.4566 15.7190 15.7190 15.8268 15.8268 17.4886 17.4886 17.9667 17.9667 20.1388 20.1388 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.5000-0.5000-0.5000 ( 1472 PWs) bands (ev): -87.5702 -87.5702 7.5722 7.5722 7.5722 7.5722 7.6540 7.6540 11.4604 11.4604 11.4604 11.4604 17.4941 17.4941 17.7200 17.7200 17.7200 17.7200 17.9927 17.9927 17.9927 17.9927 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 the Fermi energy is 12.1122 ev ! total energy = -130.07875610 Ry Harris-Foulkes estimate = -130.07875610 Ry estimated scf accuracy < 6.5E-10 Ry The total energy is the sum of the following terms: one-electron contribution = -30.92252173 Ry hartree contribution = 27.79576018 Ry xc contribution = -47.54878484 Ry ewald contribution = -79.40311388 Ry smearing contrib. (-TS) = -0.00009584 Ry convergence has been achieved in 7 iterations Writing output data file BeNi.save init_run : 0.78s CPU 0.84s WALL ( 1 calls) electrons : 9.78s CPU 10.18s WALL ( 1 calls) Called by init_run: wfcinit : 0.37s CPU 0.40s WALL ( 1 calls) potinit : 0.02s CPU 0.01s WALL ( 1 calls) Called by electrons: c_bands : 7.98s CPU 8.31s WALL ( 8 calls) sum_band : 1.54s CPU 1.60s WALL ( 8 calls) v_of_rho : 0.02s CPU 0.03s WALL ( 8 calls) v_h : 0.01s CPU 0.00s WALL ( 8 calls) v_xc : 0.01s CPU 0.03s WALL ( 8 calls) newd : 0.21s CPU 0.23s WALL ( 8 calls) mix_rho : 0.02s CPU 0.01s WALL ( 8 calls) Called by c_bands: init_us_2 : 0.02s CPU 0.02s WALL ( 952 calls) cegterg : 7.72s CPU 7.93s WALL ( 448 calls) Called by sum_band: sum_band:bec : 0.47s CPU 0.47s WALL ( 448 calls) addusdens : 0.15s CPU 0.16s WALL ( 8 calls) Called by *egterg: h_psi : 4.45s CPU 4.56s WALL ( 1677 calls) s_psi : 0.16s CPU 0.15s WALL ( 1677 calls) g_psi : 0.01s CPU 0.01s WALL ( 1173 calls) cdiaghg : 2.87s CPU 2.98s WALL ( 1565 calls) cegterg:over : 0.21s CPU 0.18s WALL ( 1173 calls) cegterg:upda : 0.13s CPU 0.15s WALL ( 1173 calls) cegterg:last : 0.07s CPU 0.07s WALL ( 448 calls) cdiaghg:chol : 0.16s CPU 0.17s WALL ( 1565 calls) cdiaghg:inve : 0.02s CPU 0.04s WALL ( 1565 calls) cdiaghg:para : 0.22s CPU 0.22s WALL ( 3130 calls) Called by h_psi: h_psi:vloc : 4.10s CPU 4.18s WALL ( 1677 calls) h_psi:vnl : 0.34s CPU 0.37s WALL ( 1677 calls) add_vuspsi : 0.16s CPU 0.19s WALL ( 1677 calls) General routines calbec : 0.24s CPU 0.23s WALL ( 2125 calls) fft : 0.05s CPU 0.06s WALL ( 242 calls) ffts : 0.02s CPU 0.00s WALL ( 64 calls) fftw : 4.37s CPU 4.56s WALL ( 124128 calls) interpolate : 0.03s CPU 0.02s WALL ( 64 calls) Parallel routines fft_scatter : 2.48s CPU 2.55s WALL ( 124434 calls) PWSCF : 12.52s CPU 13.93s WALL This run was terminated on: 14:23:14 3Jan2017 =------------------------------------------------------------------------------= JOB DONE. =------------------------------------------------------------------------------=