Program PWSCF v.5.3.0 (svn rev. 11974) starts on 5Jan2017 at 16:14:20 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 Ca.rel-pbe-spn-rrkjus_psl.1.0.0.UPF: wavefunction(s) 3S 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 14 9 3 252 134 27 Max 15 10 4 259 148 32 Sum 529 357 121 9171 5041 1021 bravais-lattice index = 14 lattice parameter (alat) = 4.9416 a.u. unit-cell volume = 120.6734 (a.u.)^3 number of atoms/cell = 1 number of atomic types = 1 number of electrons = 10.00 number of Kohn-Sham states= 18 kinetic-energy cutoff = 46.0000 Ry charge density cutoff = 274.0000 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)= 4.941633 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 Ca read from file: /users/gautes/Pseudo/Ca.rel-pbe-spn-rrkjus_psl.1.0.0.UPF MD5 check sum: 60bd286d514994a6a955285ae841e6ef 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 1169 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 atomic species valence mass pseudopotential Ca 10.00 40.07800 Ca( 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: 9171 G-vectors FFT dimensions: ( 27, 27, 27) Smooth grid: 5041 G-vectors FFT dimensions: ( 24, 24, 24) Largest allocated arrays est. size (Mb) dimensions Kohn-Sham Wavefunctions 0.01 Mb ( 40, 18) NL pseudopotentials 0.01 Mb ( 20, 34) Each V/rho on FFT grid 0.01 Mb ( 729) Each G-vector array 0.00 Mb ( 254) G-vector shells 0.00 Mb ( 83) Largest temporary arrays est. size (Mb) dimensions Auxiliary wavefunctions 0.04 Mb ( 40, 72) Each subspace H/S matrix 0.00 Mb ( 18, 18) Each matrix 0.02 Mb ( 34, 2, 18) Arrays for rho mixing 0.09 Mb ( 729, 8) Check: negative/imaginary core charge= -0.000005 0.000000 Initial potential from superposition of free atoms starting charge 9.99515, renormalised to 10.00000 Starting wfc are 16 randomized atomic wfcs + 2 random wfc total cpu time spent up to now is 1.5 secs per-process dynamical memory: 11.1 Mb Self-consistent Calculation iteration # 1 ecut= 46.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.00E-02, avg # of iterations = 7.6 Threshold (ethr) on eigenvalues was too large: Diagonalizing with lowered threshold Davidson diagonalization with overlap ethr = 5.34E-05, avg # of iterations = 6.8 total cpu time spent up to now is 4.8 secs total energy = -74.91874976 Ry Harris-Foulkes estimate = -74.91849607 Ry estimated scf accuracy < 0.00501065 Ry iteration # 2 ecut= 46.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 5.01E-05, avg # of iterations = 1.1 total cpu time spent up to now is 5.6 secs total energy = -74.91904435 Ry Harris-Foulkes estimate = -74.91892003 Ry estimated scf accuracy < 0.00038658 Ry iteration # 3 ecut= 46.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.87E-06, avg # of iterations = 5.0 total cpu time spent up to now is 7.0 secs total energy = -74.91917811 Ry Harris-Foulkes estimate = -74.91919154 Ry estimated scf accuracy < 0.00003184 Ry iteration # 4 ecut= 46.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.18E-07, avg # of iterations = 3.4 total cpu time spent up to now is 8.1 secs total energy = -74.91918073 Ry Harris-Foulkes estimate = -74.91919733 Ry estimated scf accuracy < 0.00002181 Ry iteration # 5 ecut= 46.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.18E-07, avg # of iterations = 2.9 total cpu time spent up to now is 9.3 secs total energy = -74.91918681 Ry Harris-Foulkes estimate = -74.91918986 Ry estimated scf accuracy < 0.00000497 Ry iteration # 6 ecut= 46.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 4.97E-08, avg # of iterations = 2.6 total cpu time spent up to now is 10.3 secs total energy = -74.91918775 Ry Harris-Foulkes estimate = -74.91918776 Ry estimated scf accuracy < 0.00000001 Ry iteration # 7 ecut= 46.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.36E-10, avg # of iterations = 4.3 total cpu time spent up to now is 11.7 secs End of self-consistent calculation k = 0.0000 0.0000 0.0000 ( 619 PWs) bands (ev): -27.8252 -27.8252 -7.7233 -7.7233 -7.3292 -7.3292 -7.3292 -7.3292 9.5326 9.5326 13.7612 13.7612 13.7612 13.7612 21.5861 21.5861 21.5960 21.6055 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.3464 0.3464 0.3464 0.3464 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.0000 0.1000 ( 639 PWs) bands (ev): -27.7847 -27.7847 -7.8487 -7.8487 -7.4491 -7.4491 -7.3065 -7.3065 9.8476 9.8476 13.8575 13.8575 14.0906 14.0906 21.1504 21.1513 21.1636 21.1640 occupation numbers 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 = 0.0000 0.0000 0.2000 ( 655 PWs) bands (ev): -27.6764 -27.6764 -8.4231 -8.4231 -7.4761 -7.4761 -7.2461 -7.2461 10.6627 10.6627 14.1223 14.1223 14.9316 14.9316 20.1827 20.1827 20.1954 20.1954 occupation numbers 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 ( 639 PWs) bands (ev): -27.5380 -27.5380 -9.1586 -9.1586 -7.4191 -7.4191 -7.1698 -7.1698 11.7608 11.7608 14.4791 14.4791 15.7175 15.7175 19.1992 19.1992 19.2103 19.2103 occupation numbers 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 ( 630 PWs) bands (ev): -27.4221 -27.4221 -9.7238 -9.7238 -7.3630 -7.3630 -7.1071 -7.1071 12.9756 12.9756 14.7970 14.7970 15.6805 15.6805 18.5107 18.5107 18.5202 18.5202 occupation numbers 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 ( 642 PWs) bands (ev): -27.3770 -27.3770 -9.9330 -9.9330 -7.3410 -7.3410 -7.0832 -7.0832 13.7869 13.7869 14.9262 14.9262 15.1871 15.1871 18.2661 18.2661 18.2750 18.2750 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0743 0.0743 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.1000 0.1000 ( 639 PWs) bands (ev): -27.7443 -27.7443 -7.9019 -7.9019 -7.5731 -7.5731 -7.3455 -7.3455 10.1534 10.1534 14.0665 14.0665 14.3052 14.3052 20.6850 20.6850 21.0879 21.0879 occupation numbers 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 ( 650 PWs) bands (ev): -27.6366 -27.6366 -8.3999 -8.3999 -7.6490 -7.6490 -7.2992 -7.2992 10.9363 10.9363 14.3649 14.3649 15.0981 15.0981 19.6960 19.6960 20.2242 20.2242 occupation numbers 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 ( 640 PWs) bands (ev): -27.4991 -27.4991 -9.1232 -9.1232 -7.5874 -7.5874 -7.2253 -7.2253 11.9767 11.9767 14.7151 14.7151 15.7635 15.7635 18.9337 18.9337 19.2624 19.2624 occupation numbers 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 ( 639 PWs) bands (ev): -27.3840 -27.3840 -9.6828 -9.6828 -7.5254 -7.5254 -7.1631 -7.1631 13.1393 13.1393 14.9899 14.9899 15.4743 15.4743 18.5832 18.5832 18.7317 18.7317 occupation numbers 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 ( 632 PWs) bands (ev): -27.3391 -27.3391 -9.8900 -9.8900 -7.5006 -7.5006 -7.1388 -7.1388 14.1215 14.1215 14.5494 14.5494 15.2529 15.2529 18.3417 18.3417 18.6772 18.6772 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.2000 0.2000 ( 639 PWs) bands (ev): -27.5306 -27.5306 -8.4336 -8.4336 -8.1397 -8.1397 -7.2694 -7.2694 11.5945 11.5945 14.7370 14.7370 15.7852 15.7852 18.7789 18.7789 20.1692 20.1692 occupation numbers 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 ( 639 PWs) bands (ev): -27.3953 -27.3953 -9.0335 -9.0335 -8.1593 -8.1593 -7.2018 -7.2018 12.3611 12.3611 14.8842 14.8842 16.4651 16.4651 18.5510 18.5510 19.4111 19.4111 occupation numbers 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 ( 641 PWs) bands (ev): -27.2823 -27.2823 -9.5748 -9.5748 -8.0846 -8.0846 -7.1431 -7.1431 13.0117 13.0117 14.8050 14.8050 16.4788 16.4788 18.7667 18.7667 19.1898 19.1898 occupation numbers 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 ( 628 PWs) bands (ev): -27.2381 -27.2381 -9.7766 -9.7766 -8.0533 -8.0533 -7.1198 -7.1198 13.2849 13.2849 14.7131 14.7131 16.4620 16.4620 18.5340 18.5340 19.4475 19.4475 occupation numbers 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 0.3000 ( 638 PWs) bands (ev): -27.2631 -27.2631 -9.0184 -9.0184 -8.7487 -8.7487 -7.1379 -7.1379 12.4456 12.4456 14.8680 14.8680 17.8363 17.8363 18.6243 18.6243 19.4828 19.4828 occupation numbers 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 ( 637 PWs) bands (ev): -27.1527 -27.1527 -9.4447 -9.4447 -8.7543 -8.7543 -7.0816 -7.0816 12.2071 12.2071 15.1031 15.1031 18.2930 18.2930 19.0045 19.0045 19.7130 19.7130 occupation numbers 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 ( 630 PWs) bands (ev): -27.1096 -27.1096 -9.6361 -9.6361 -8.7207 -8.7207 -7.0595 -7.0595 12.0662 12.0662 15.2591 15.2591 18.3705 18.3705 18.7855 18.7855 19.9299 19.9299 occupation numbers 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 0.4000 0.4000 ( 628 PWs) bands (ev): -27.0444 -27.0444 -9.4230 -9.4230 -9.1811 -9.1811 -7.0271 -7.0271 11.4896 11.4896 15.5232 15.5232 19.1631 19.1631 19.2925 19.2925 19.9876 19.9876 occupation numbers 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 0.4000-0.5000 ( 640 PWs) bands (ev): -27.0023 -27.0023 -9.5452 -9.5452 -9.2073 -9.2073 -7.0059 -7.0059 11.2215 11.2215 15.7098 15.7098 19.0015 19.0015 19.3106 19.3106 20.2961 20.2961 occupation numbers 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 = 0.0000-0.5000-0.5000 ( 624 PWs) bands (ev): -26.9604 -26.9604 -9.5661 -9.5661 -9.3301 -9.3301 -6.9845 -6.9845 10.9218 10.9218 15.8951 15.8951 19.0831 19.0903 19.0931 21.2455 21.2456 21.3407 occupation numbers 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 0.1000 ( 654 PWs) bands (ev): -27.7042 -27.7042 -7.9373 -7.9373 -7.5695 -7.5695 -7.5256 -7.5256 10.4495 10.4495 14.3934 14.3934 14.3995 14.3995 20.5801 20.5803 20.8123 20.8151 occupation numbers 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 ( 644 PWs) bands (ev): -27.5971 -27.5971 -8.3775 -8.3775 -7.6910 -7.6910 -7.4778 -7.4778 11.1976 11.1976 14.6507 14.6507 15.2233 15.2233 19.7307 19.7307 19.7741 19.7741 occupation numbers 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 ( 638 PWs) bands (ev): -27.4604 -27.4604 -9.0881 -9.0881 -7.6374 -7.6374 -7.3944 -7.3944 12.1743 12.1743 15.0044 15.0044 15.7999 15.7999 18.6256 18.6256 19.3360 19.3360 occupation numbers 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 ( 636 PWs) bands (ev): -27.3460 -27.3460 -9.6424 -9.6424 -7.5766 -7.5766 -7.3255 -7.3255 13.2555 13.2555 15.3441 15.3441 15.3611 15.3611 17.8184 17.8184 19.5895 19.5895 occupation numbers 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 ( 632 PWs) bands (ev): -27.3014 -27.3014 -9.8479 -9.8479 -7.5520 -7.5520 -7.2988 -7.2988 14.2241 14.2241 14.5190 14.5190 15.5006 15.5006 17.5115 17.5115 19.7274 19.7274 occupation numbers 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 = 0.1000 0.2000 0.2000 ( 638 PWs) bands (ev): -27.4916 -27.4916 -8.4126 -8.4126 -8.1113 -8.1113 -7.5058 -7.5058 11.8132 11.8132 15.0912 15.0912 15.8413 15.8413 18.8325 18.8325 19.8350 19.8350 occupation numbers 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 ( 640 PWs) bands (ev): -27.3572 -27.3572 -9.0001 -9.0001 -8.1359 -8.1359 -7.4330 -7.4330 12.5050 12.5050 15.2737 15.2737 16.4638 16.4638 18.1726 18.1726 19.5250 19.5250 occupation numbers 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 ( 634 PWs) bands (ev): -27.2448 -27.2448 -9.5358 -9.5358 -8.0629 -8.0629 -7.3678 -7.3678 13.0646 13.0646 15.2480 15.2480 16.5116 16.5116 17.5200 17.5200 20.2574 20.2574 occupation numbers 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 ( 632 PWs) bands (ev): -27.2010 -27.2010 -9.7361 -9.7361 -8.0324 -8.0324 -7.3423 -7.3423 13.2855 13.2855 15.1892 15.1892 16.5577 16.5577 17.1891 17.1891 20.3747 20.3747 occupation numbers 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 0.3000 ( 632 PWs) bands (ev): -27.2257 -27.2257 -8.9870 -8.9870 -8.7150 -8.7150 -7.3657 -7.3657 12.5498 12.5498 15.2793 15.2793 17.5581 17.5581 18.0540 18.0540 19.5381 19.5381 occupation numbers 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 ( 628 PWs) bands (ev): -27.1159 -27.1159 -9.4081 -9.4081 -8.7226 -8.7226 -7.3041 -7.3041 12.3165 12.3165 15.5315 15.5315 17.6185 17.6185 17.9300 17.9300 19.8373 19.8373 occupation numbers 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 ( 636 PWs) bands (ev): -27.0731 -27.0731 -9.5980 -9.5980 -8.6900 -8.6900 -7.2800 -7.2800 12.1813 12.1813 15.7306 15.7306 17.3454 17.3454 17.9873 17.9873 19.9479 19.9479 occupation numbers 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 0.4000 ( 633 PWs) bands (ev): -27.0083 -27.0083 -9.3887 -9.3887 -9.1449 -9.1449 -7.2448 -7.2448 11.6311 11.6311 15.9712 15.9712 17.8604 17.8604 17.8837 17.8837 20.9338 20.9338 occupation numbers 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 ( 634 PWs) bands (ev): -26.9664 -26.9664 -9.5093 -9.5093 -9.1714 -9.1714 -7.2215 -7.2215 11.3713 11.3713 16.2124 16.2124 17.6131 17.6131 17.9830 17.9830 21.3385 21.3385 occupation numbers 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 = 0.1000-0.5000-0.5000 ( 632 PWs) bands (ev): -26.9248 -26.9248 -9.5311 -9.5311 -9.2932 -9.2932 -7.1983 -7.1983 11.0793 11.0793 16.4529 16.4529 17.7257 17.7257 17.7478 17.7478 22.7067 22.7067 occupation numbers 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 0.2000 ( 633 PWs) bands (ev): -27.3878 -27.3878 -8.4230 -8.4230 -8.0752 -8.0752 -7.9874 -7.9874 12.2847 12.2847 15.9728 15.9728 15.9894 15.9894 18.8416 18.8416 18.8430 18.8430 occupation numbers 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 ( 636 PWs) bands (ev): -27.2556 -27.2556 -8.9166 -8.9166 -8.1511 -8.1511 -7.9258 -7.9258 12.7338 12.7338 16.1058 16.1058 16.4249 16.4249 17.7639 17.7639 19.1408 19.1408 occupation numbers 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 ( 635 PWs) bands (ev): -27.1451 -27.1451 -9.4336 -9.4336 -8.0886 -8.0886 -7.8451 -7.8451 13.0185 13.0185 16.0542 16.0542 16.1973 16.1973 17.2061 17.2061 19.5418 19.5418 occupation numbers 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 ( 634 PWs) bands (ev): -27.1020 -27.1020 -9.6290 -9.6290 -8.0601 -8.0601 -7.8135 -7.8135 13.1068 13.1068 15.9550 15.9550 16.0763 16.0763 17.1000 17.1000 19.6646 19.6646 occupation numbers 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 0.3000 ( 630 PWs) bands (ev): -27.1261 -27.1261 -8.9097 -8.9097 -8.6263 -8.6263 -7.9288 -7.9288 12.7633 12.7633 15.8530 15.8530 16.6537 16.6537 17.8928 17.8928 19.2711 19.2711 occupation numbers 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 ( 627 PWs) bands (ev): -27.0180 -27.0180 -9.3124 -9.3124 -8.6419 -8.6419 -7.8566 -7.8566 12.5843 12.5843 15.6678 15.6678 16.3780 16.3780 17.8810 17.8810 19.9370 19.9370 occupation numbers 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 ( 636 PWs) bands (ev): -26.9760 -26.9760 -9.4973 -9.4973 -8.6117 -8.6117 -7.8274 -7.8274 12.4729 12.4729 15.6213 15.6213 16.2438 16.2438 17.9114 17.9114 20.1141 20.1141 occupation numbers 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 ( 632 PWs) bands (ev): -26.9121 -26.9121 -9.2992 -9.2992 -9.0480 -9.0480 -7.7889 -7.7889 12.0286 12.0286 15.7357 15.7357 16.1632 16.1632 17.9494 17.9494 21.5424 21.5424 occupation numbers 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 ( 638 PWs) bands (ev): -26.8709 -26.8709 -9.4155 -9.4155 -9.0768 -9.0768 -7.7611 -7.7611 11.7966 11.7966 15.7993 15.7993 16.0507 16.0507 17.9789 17.9789 22.1062 22.1062 occupation numbers 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 = 0.2000-0.5000-0.5000 ( 636 PWs) bands (ev): -26.8299 -26.8299 -9.4391 -9.4391 -9.1945 -9.1945 -7.7337 -7.7337 11.5311 11.5311 15.9175 15.9175 15.9358 15.9358 17.9959 17.9959 23.5508 23.5508 occupation numbers 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 0.3000 ( 630 PWs) bands (ev): -26.9993 -26.9993 -8.8841 -8.8841 -8.5481 -8.5481 -8.4731 -8.4731 12.8749 12.8749 15.5645 15.5645 15.5649 15.5649 19.2800 19.2800 19.3081 19.3081 occupation numbers 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 ( 637 PWs) bands (ev): -26.8936 -26.8936 -9.2014 -9.2014 -8.6146 -8.6146 -8.4118 -8.4118 12.7696 12.7696 14.7760 14.7760 15.4200 15.4200 19.3878 19.3878 20.4069 20.4069 occupation numbers 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 ( 644 PWs) bands (ev): -26.8524 -26.8524 -9.3748 -9.3748 -8.5935 -8.5935 -8.3761 -8.3761 12.6769 12.6769 14.4943 14.4943 15.4380 15.4380 19.4317 19.4317 20.7039 20.7039 occupation numbers 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 0.4000 0.4000 ( 635 PWs) bands (ev): -26.7897 -26.7897 -9.1970 -9.1970 -8.9253 -8.9253 -8.4095 -8.4095 12.5736 12.5736 14.5068 14.5068 14.7557 14.7557 19.9702 19.9702 21.8477 21.8477 occupation numbers 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 0.4000-0.5000 ( 630 PWs) bands (ev): -26.7493 -26.7493 -9.3034 -9.3034 -8.9587 -8.9587 -8.3788 -8.3788 12.4051 12.4051 14.3463 14.3463 14.7210 14.7210 20.0705 20.0705 22.4842 22.4842 occupation numbers 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 = 0.3000-0.5000-0.5000 ( 640 PWs) bands (ev): -26.7092 -26.7092 -9.3293 -9.3293 -9.0693 -9.0693 -8.3495 -8.3495 12.1961 12.1961 14.4531 14.4531 14.4646 14.4646 20.1880 20.1880 23.5108 23.5115 occupation numbers 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 = 0.4000 0.4000 0.4000 ( 639 PWs) bands (ev): -26.6878 -26.6878 -9.1760 -9.1760 -8.8357 -8.8357 -8.8084 -8.8084 12.9407 12.9407 13.8389 13.8389 13.8422 13.8422 22.0013 22.0013 22.0248 22.0248 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0017 0.0017 0.0014 0.0014 0.0000 0.0000 0.0000 0.0000 k = 0.4000 0.4000-0.5000 ( 644 PWs) bands (ev): -26.6481 -26.6481 -9.2439 -9.2439 -8.8982 -8.8982 -8.7816 -8.7816 12.9072 12.9072 13.5238 13.5238 13.8253 13.8253 22.0682 22.0682 22.4651 22.4651 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 k = 0.4000-0.5000-0.5000 ( 640 PWs) bands (ev): -26.6087 -26.6087 -9.2660 -9.2660 -8.9648 -8.9648 -8.7939 -8.7939 12.8746 12.8746 13.5107 13.5107 13.5170 13.5170 21.8594 21.8594 22.4811 22.4811 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 k =-0.5000-0.5000-0.5000 ( 624 PWs) bands (ev): -26.5695 -26.5695 -9.2750 -9.2750 -8.9240 -8.9240 -8.9240 -8.9240 13.1860 13.1860 13.1860 13.1860 13.1926 13.1926 21.2056 21.2056 23.6799 23.6799 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 the Fermi energy is 13.7525 ev ! total energy = -74.91918781 Ry Harris-Foulkes estimate = -74.91918781 Ry estimated scf accuracy < 7.5E-09 Ry The total energy is the sum of the following terms: one-electron contribution = -18.36442717 Ry hartree contribution = 13.32056199 Ry xc contribution = -12.45913091 Ry ewald contribution = -57.41618640 Ry smearing contrib. (-TS) = -0.00000531 Ry convergence has been achieved in 7 iterations Writing output data file Ca.save init_run : 0.31s CPU 0.44s WALL ( 1 calls) electrons : 8.63s CPU 10.45s WALL ( 1 calls) Called by init_run: wfcinit : 0.21s CPU 0.26s WALL ( 1 calls) potinit : 0.00s CPU 0.01s WALL ( 1 calls) Called by electrons: c_bands : 7.56s CPU 9.10s WALL ( 8 calls) sum_band : 0.97s CPU 1.00s WALL ( 8 calls) v_of_rho : 0.00s CPU 0.01s WALL ( 8 calls) v_h : 0.00s CPU 0.00s WALL ( 8 calls) v_xc : 0.00s CPU 0.01s WALL ( 8 calls) newd : 0.10s CPU 0.09s WALL ( 8 calls) mix_rho : 0.00s CPU 0.00s WALL ( 8 calls) Called by c_bands: init_us_2 : 0.01s CPU 0.02s WALL ( 952 calls) cegterg : 7.38s CPU 7.72s WALL ( 448 calls) Called by sum_band: sum_band:bec : 0.42s CPU 0.44s WALL ( 448 calls) addusdens : 0.03s CPU 0.03s WALL ( 8 calls) Called by *egterg: h_psi : 2.82s CPU 3.18s WALL ( 2386 calls) s_psi : 0.07s CPU 0.11s WALL ( 2386 calls) g_psi : 0.01s CPU 0.01s WALL ( 1882 calls) cdiaghg : 4.15s CPU 4.00s WALL ( 2274 calls) cegterg:over : 0.12s CPU 0.19s WALL ( 1882 calls) cegterg:upda : 0.14s CPU 0.16s WALL ( 1882 calls) cegterg:last : 0.06s CPU 0.07s WALL ( 506 calls) cdiaghg:chol : 0.20s CPU 0.23s WALL ( 2274 calls) cdiaghg:inve : 0.04s CPU 0.05s WALL ( 2274 calls) cdiaghg:para : 0.27s CPU 0.30s WALL ( 4548 calls) Called by h_psi: h_psi:vloc : 2.57s CPU 2.89s WALL ( 2386 calls) h_psi:vnl : 0.24s CPU 0.28s WALL ( 2386 calls) add_vuspsi : 0.14s CPU 0.14s WALL ( 2386 calls) General routines calbec : 0.13s CPU 0.16s WALL ( 2834 calls) fft : 0.00s CPU 0.01s WALL ( 242 calls) ffts : 0.00s CPU 0.00s WALL ( 64 calls) fftw : 2.89s CPU 3.20s WALL ( 116880 calls) interpolate : 0.00s CPU 0.01s WALL ( 64 calls) Parallel routines fft_scatter : 1.81s CPU 2.04s WALL ( 117186 calls) PWSCF : 10.33s CPU 16.92s WALL This run was terminated on: 16:14:37 5Jan2017 =------------------------------------------------------------------------------= JOB DONE. =------------------------------------------------------------------------------=