Program PWSCF v.5.1.1 starts on 19Jul2015 at 16:28:21 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 48 processors R & G space division: proc/nbgrp/npool/nimage = 48 Waiting for input... Reading input from standard input Current dimensions of program PWSCF are: Max number of different atomic species (ntypx) = 10 Max number of k-points (npk) = 40000 Max angular momentum in pseudopotentials (lmaxx) = 3 file B.rel-pbe-n-rrkjus_psl.1.0.0.UPF: wavefunction(s) 2S renormalized Subspace diagonalization in iterative solution of the eigenvalue problem: a serial algorithm will be used Parallelization info -------------------- sticks: dense smooth PW G-vecs: dense smooth PW Min 33 18 5 1027 384 65 Max 34 19 6 1034 406 72 Sum 1617 869 261 49509 19093 3191 bravais-lattice index = 14 lattice parameter (alat) = 7.9334 a.u. unit-cell volume = 499.3280 (a.u.)^3 number of atoms/cell = 7 number of atomic types = 2 number of electrons = 28.00 number of Kohn-Sham states= 36 kinetic-energy cutoff = 43.0000 Ry charge density cutoff = 325.0000 Ry convergence threshold = 1.0E-08 mixing beta = 0.3000 number of iterations used = 8 plain mixing Exchange-correlation = PBE ( 1 4 3 4 0 0) Non magnetic calculation with spin-orbit celldm(1)= 7.933448 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 B read from file: /home/autes/Pseudo/B.rel-pbe-n-rrkjus_psl.1.0.0.UPF MD5 check sum: e6935728e521ae6844adca162131706c Pseudo is Ultrasoft + core correction, Zval = 3.0 Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9656 Using radial grid of 1059 points, 6 beta functions with: l(1) = 0 l(2) = 0 l(3) = 1 l(4) = 1 l(5) = 1 l(6) = 1 Q(r) pseudized with 0 coefficients PseudoPot. # 2 for Sr read from file: /home/autes/Pseudo/Sr.rel-pbe-spn-rrkjus_psl.1.0.0.UPF MD5 check sum: 971034ad0a3914f6282d12395b0824f8 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 1221 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 B 3.00 10.81100 B( 1.00) Sr 10.00 87.62000 Sr( 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: E 1 3C2 -3C2 2 -2 4 -4 3 -3 6C2'-6C2' 5 -5 6 -6 14 -13 -14 13 -10 -9 10 9 6C4 7 8 15 16 12 11 8C3 17 19 20 18 24 21 22 23 i 25 3s_h-3s_h 26 -26 28 -28 27 -27 6s_d-6s_d 29 -29 30 -30 38 -37 -38 37 -34 -33 34 33 6S4 31 32 39 40 36 35 8S6 41 43 44 42 48 45 46 47 -E -1 -6C4 -7 -8 -15 -16 -12 -11 -8C3 -17 -19 -20 -18 -24 -21 -22 -23 -i -25 -6S4 -31 -32 -39 -40 -36 -35 -8S6 -41 -43 -44 -42 -48 -45 -46 -47 Cartesian axes number of k points= 20 Fermi-Dirac smearing, width (Ry)= 0.0010 cart. coord. in units 2pi/alat k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0046296 k( 2) = ( 0.0000000 0.0000000 0.1666667), wk = 0.0277778 k( 3) = ( 0.0000000 0.0000000 0.3333333), wk = 0.0277778 k( 4) = ( 0.0000000 0.0000000 -0.5000000), wk = 0.0138889 k( 5) = ( 0.0000000 0.1666667 0.1666667), wk = 0.0555556 k( 6) = ( 0.0000000 0.1666667 0.3333333), wk = 0.1111111 k( 7) = ( 0.0000000 0.1666667 -0.5000000), wk = 0.0555556 k( 8) = ( 0.0000000 0.3333333 0.3333333), wk = 0.0555556 k( 9) = ( 0.0000000 0.3333333 -0.5000000), wk = 0.0555556 k( 10) = ( 0.0000000 -0.5000000 -0.5000000), wk = 0.0138889 k( 11) = ( 0.1666667 0.1666667 0.1666667), wk = 0.0370370 k( 12) = ( 0.1666667 0.1666667 0.3333333), wk = 0.1111111 k( 13) = ( 0.1666667 0.1666667 -0.5000000), wk = 0.0555556 k( 14) = ( 0.1666667 0.3333333 0.3333333), wk = 0.1111111 k( 15) = ( 0.1666667 0.3333333 -0.5000000), wk = 0.1111111 k( 16) = ( 0.1666667 -0.5000000 -0.5000000), wk = 0.0277778 k( 17) = ( 0.3333333 0.3333333 0.3333333), wk = 0.0370370 k( 18) = ( 0.3333333 0.3333333 -0.5000000), wk = 0.0555556 k( 19) = ( 0.3333333 -0.5000000 -0.5000000), wk = 0.0277778 k( 20) = ( -0.5000000 -0.5000000 -0.5000000), wk = 0.0046296 cryst. coord. k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0046296 k( 2) = ( 0.0000000 0.0000000 0.1666667), wk = 0.0277778 k( 3) = ( 0.0000000 0.0000000 0.3333333), wk = 0.0277778 k( 4) = ( 0.0000000 0.0000000 -0.5000000), wk = 0.0138889 k( 5) = ( 0.0000000 0.1666667 0.1666667), wk = 0.0555556 k( 6) = ( 0.0000000 0.1666667 0.3333333), wk = 0.1111111 k( 7) = ( 0.0000000 0.1666667 -0.5000000), wk = 0.0555556 k( 8) = ( 0.0000000 0.3333333 0.3333333), wk = 0.0555556 k( 9) = ( 0.0000000 0.3333333 -0.5000000), wk = 0.0555556 k( 10) = ( 0.0000000 -0.5000000 -0.5000000), wk = 0.0138889 k( 11) = ( 0.1666667 0.1666667 0.1666667), wk = 0.0370370 k( 12) = ( 0.1666667 0.1666667 0.3333333), wk = 0.1111111 k( 13) = ( 0.1666667 0.1666667 -0.5000000), wk = 0.0555556 k( 14) = ( 0.1666667 0.3333333 0.3333333), wk = 0.1111111 k( 15) = ( 0.1666667 0.3333333 -0.5000000), wk = 0.1111111 k( 16) = ( 0.1666667 -0.5000000 -0.5000000), wk = 0.0277778 k( 17) = ( 0.3333333 0.3333333 0.3333333), wk = 0.0370370 k( 18) = ( 0.3333333 0.3333333 -0.5000000), wk = 0.0555556 k( 19) = ( 0.3333333 -0.5000000 -0.5000000), wk = 0.0277778 k( 20) = ( -0.5000000 -0.5000000 -0.5000000), wk = 0.0046296 Dense grid: 49509 G-vectors FFT dimensions: ( 45, 45, 45) Smooth grid: 19093 G-vectors FFT dimensions: ( 36, 36, 36) Largest allocated arrays est. size (Mb) dimensions Kohn-Sham Wavefunctions 0.06 Mb ( 112, 36) NL pseudopotentials 0.10 Mb ( 56, 118) Each V/rho on FFT grid 0.03 Mb ( 2025) Each G-vector array 0.01 Mb ( 1029) G-vector shells 0.00 Mb ( 294) Largest temporary arrays est. size (Mb) dimensions Auxiliary wavefunctions 0.25 Mb ( 112, 144) Each subspace H/S matrix 0.32 Mb ( 144, 144) Each matrix 0.13 Mb ( 118, 2, 36) Arrays for rho mixing 0.25 Mb ( 2025, 8) Check: negative/imaginary core charge= -0.000002 0.000000 Initial potential from superposition of free atoms starting charge 27.99071, renormalised to 28.00000 Starting wfc are 64 randomized atomic wfcs total cpu time spent up to now is 38.0 secs per-process dynamical memory: 30.6 Mb Self-consistent Calculation iteration # 1 ecut= 43.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 1.00E-02, avg # of iterations = 3.4 total cpu time spent up to now is 43.0 secs total energy = -108.28920430 Ry Harris-Foulkes estimate = -108.63510623 Ry estimated scf accuracy < 0.88380031 Ry iteration # 2 ecut= 43.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 3.16E-03, avg # of iterations = 2.0 total cpu time spent up to now is 45.3 secs total energy = -108.28596503 Ry Harris-Foulkes estimate = -108.35652582 Ry estimated scf accuracy < 0.15238497 Ry iteration # 3 ecut= 43.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 5.44E-04, avg # of iterations = 4.0 total cpu time spent up to now is 48.3 secs total energy = -108.31657261 Ry Harris-Foulkes estimate = -108.31974358 Ry estimated scf accuracy < 0.01152171 Ry iteration # 4 ecut= 43.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 4.11E-05, avg # of iterations = 3.6 total cpu time spent up to now is 50.9 secs total energy = -108.31813894 Ry Harris-Foulkes estimate = -108.32006891 Ry estimated scf accuracy < 0.00527761 Ry iteration # 5 ecut= 43.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 1.88E-05, avg # of iterations = 3.0 total cpu time spent up to now is 53.3 secs total energy = -108.31936489 Ry Harris-Foulkes estimate = -108.31949528 Ry estimated scf accuracy < 0.00045800 Ry iteration # 6 ecut= 43.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 1.64E-06, avg # of iterations = 3.8 total cpu time spent up to now is 56.0 secs total energy = -108.31949232 Ry Harris-Foulkes estimate = -108.31948798 Ry estimated scf accuracy < 0.00004347 Ry iteration # 7 ecut= 43.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 1.55E-07, avg # of iterations = 2.0 total cpu time spent up to now is 57.9 secs total energy = -108.31949420 Ry Harris-Foulkes estimate = -108.31949591 Ry estimated scf accuracy < 0.00000760 Ry iteration # 8 ecut= 43.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 2.72E-08, avg # of iterations = 2.2 total cpu time spent up to now is 60.2 secs total energy = -108.31949721 Ry Harris-Foulkes estimate = -108.31949621 Ry estimated scf accuracy < 0.00000015 Ry iteration # 9 ecut= 43.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 5.19E-10, avg # of iterations = 3.2 total cpu time spent up to now is 62.8 secs total energy = -108.31949770 Ry Harris-Foulkes estimate = -108.31949746 Ry estimated scf accuracy < 0.00000054 Ry iteration # 10 ecut= 43.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 5.19E-10, avg # of iterations = 2.8 total cpu time spent up to now is 65.3 secs End of self-consistent calculation k = 0.0000 0.0000 0.0000 ( 2373 PWs) bands (ev): -25.8042 -25.8042 -8.6207 -8.6207 -7.4878 -7.4878 -7.4878 -7.4878 -5.3175 -5.3175 2.2960 2.2960 2.5024 2.5024 2.5377 2.5377 2.5377 2.5377 3.6100 3.6100 3.6100 3.6100 8.5393 8.5393 8.5393 8.5393 8.5434 8.5434 11.6295 11.6295 11.6295 11.6295 11.6312 11.6312 12.9500 12.9500 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.0000 0.1667 ( 2401 PWs) bands (ev): -25.8023 -25.8023 -8.6380 -8.6380 -7.5455 -7.5455 -7.4792 -7.4792 -5.1835 -5.1835 1.1470 1.1470 2.5641 2.5641 2.5833 2.5833 2.8459 2.8459 3.6983 3.6983 4.7772 4.7772 7.9139 7.9139 7.9224 7.9224 8.6213 8.6213 10.4440 10.4440 12.3098 12.3098 12.3131 12.3131 13.2182 13.2182 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.0000 0.3333 ( 2376 PWs) bands (ev): -25.7985 -25.7985 -8.6777 -8.6777 -7.6406 -7.6406 -7.4620 -7.4620 -4.9070 -4.9070 0.0863 0.0863 2.6754 2.6754 2.6827 2.6827 3.0693 3.0693 3.8968 3.8968 6.3930 6.3930 7.0684 7.0684 7.0887 7.0887 8.7985 8.7985 9.2616 9.2616 12.5602 12.5602 12.5701 12.5701 13.4577 13.4577 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9868 0.9868 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.0000-0.5000 ( 2392 PWs) bands (ev): -25.7966 -25.7966 -8.6999 -8.6999 -7.6799 -7.6799 -7.4534 -7.4534 -4.7591 -4.7591 -0.3255 -0.3255 2.7375 2.7375 2.7375 2.7375 3.1751 3.1751 4.0102 4.0102 6.7307 6.7307 6.7578 6.7578 7.1677 7.1677 8.8068 8.8068 8.8971 8.8971 12.4242 12.4242 12.4338 12.4338 13.3571 13.3571 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9759 0.9759 0.0505 0.0505 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.1667 0.1667 ( 2378 PWs) bands (ev): -25.8004 -25.8004 -8.6515 -8.6515 -7.5663 -7.5663 -7.4973 -7.4973 -5.0809 -5.0809 1.0486 1.0486 1.5808 1.5808 2.6425 2.6425 3.2365 3.2365 4.6472 4.6472 5.0052 5.0052 7.2256 7.2256 7.6229 7.6229 8.3162 8.3162 11.1578 11.1578 11.2371 11.2371 13.1020 13.1020 13.8436 13.8436 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.1667 0.3333 ( 2383 PWs) bands (ev): -25.7966 -25.7966 -8.6831 -8.6831 -7.6396 -7.6396 -7.4864 -7.4864 -4.8698 -4.8698 0.2298 0.2298 1.6052 1.6052 2.7956 2.7956 3.3583 3.3583 4.9592 4.9592 6.2177 6.2177 6.5506 6.5506 6.9225 6.9225 8.1057 8.1057 10.0721 10.0721 12.1047 12.1047 13.5030 13.5030 13.8539 13.8539 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.1667-0.5000 ( 2368 PWs) bands (ev): -25.7947 -25.7947 -8.7013 -8.7013 -7.6739 -7.6739 -7.4766 -7.4766 -4.7584 -4.7584 -0.1424 -0.1424 1.7179 1.7179 2.8827 2.8827 3.4093 3.4093 5.0625 5.0625 5.8819 5.8819 6.5975 6.5975 7.2781 7.2781 8.0375 8.0375 9.6424 9.6424 12.3440 12.3440 13.5530 13.5530 13.9833 13.9833 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.3333 0.3333 ( 2378 PWs) bands (ev): -25.7929 -25.7929 -8.6985 -8.6985 -7.6573 -7.6573 -7.5048 -7.5048 -4.7956 -4.7956 0.4596 0.4596 0.7968 0.7968 3.0742 3.0742 3.3638 3.3638 5.1926 5.1926 6.4710 6.4710 6.5828 6.5828 6.7365 6.7365 7.1279 7.1279 11.3434 11.3434 11.4918 11.4918 14.2438 14.2438 14.7403 14.7403 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.3333-0.5000 ( 2380 PWs) bands (ev): -25.7910 -25.7910 -8.7085 -8.7085 -7.6740 -7.6740 -7.5010 -7.5010 -4.7581 -4.7581 0.2789 0.2789 0.8465 0.8465 3.2495 3.2495 3.3561 3.3561 4.7359 4.7359 6.3294 6.3294 6.6626 6.6626 6.7884 6.7884 7.4017 7.4017 11.1221 11.1221 12.2487 12.2487 14.5617 14.5617 14.7662 14.7662 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000-0.5000-0.5000 ( 2408 PWs) bands (ev): -25.7892 -25.7892 -8.7146 -8.7146 -7.6809 -7.6809 -7.5013 -7.5013 -4.7588 -4.7588 0.5113 0.5113 0.5620 0.5620 3.3190 3.3190 3.5041 3.5041 4.2197 4.2197 6.2053 6.2053 6.2063 6.2063 7.4624 7.4624 7.4636 7.4636 12.2073 12.2073 12.2521 12.2521 14.1512 14.1512 14.5983 14.5989 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1667 0.1667 0.1667 ( 2364 PWs) bands (ev): -25.7985 -25.7985 -8.6622 -8.6622 -7.5693 -7.5693 -7.5260 -7.5260 -4.9995 -4.9995 1.0592 1.0592 1.6006 1.6006 1.6240 1.6240 4.2386 4.2386 5.0884 5.0884 5.0889 5.0889 7.0654 7.0654 7.0748 7.0748 7.7532 7.7532 11.8502 11.8502 11.8508 11.8508 12.2477 12.2477 14.0721 14.0721 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1667 0.1667 0.3333 ( 2386 PWs) bands (ev): -25.7948 -25.7948 -8.6880 -8.6880 -7.6317 -7.6317 -7.5150 -7.5150 -4.8317 -4.8317 0.3608 0.3608 1.6280 1.6280 1.6805 1.6805 4.4713 4.4713 5.2769 5.2769 6.1342 6.1342 6.2974 6.2974 6.7070 6.7070 7.4951 7.4951 10.8540 10.8540 12.9196 12.9196 13.0385 13.0385 14.1449 14.1449 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1667 0.1667-0.5000 ( 2388 PWs) bands (ev): -25.7929 -25.7929 -8.7031 -8.7031 -7.6640 -7.6640 -7.5028 -7.5028 -4.7433 -4.7433 0.0047 0.0047 1.7153 1.7153 1.8000 1.8000 4.5260 4.5260 5.3881 5.3881 5.7532 5.7532 5.9836 5.9836 7.4264 7.4264 7.4753 7.4753 10.4263 10.4263 12.8429 12.8429 13.7983 13.7983 13.8905 13.8905 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1667 0.3333 0.3333 ( 2360 PWs) bands (ev): -25.7911 -25.7911 -8.7017 -8.7017 -7.6408 -7.6408 -7.5382 -7.5382 -4.7531 -4.7531 0.5641 0.5641 0.7948 0.7948 1.7699 1.7699 4.7992 4.7992 5.3042 5.3042 6.1099 6.1099 6.3285 6.3285 6.9085 6.9085 6.9315 6.9315 12.0870 12.0870 12.2896 12.2896 14.2936 14.2937 14.4437 14.4437 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1667 0.3333-0.5000 ( 2370 PWs) bands (ev): -25.7892 -25.7892 -8.7107 -8.7107 -7.6583 -7.6583 -7.5325 -7.5325 -4.7122 -4.7122 0.3310 0.3310 0.8423 0.8423 1.8471 1.8471 4.8487 4.8487 4.9552 4.9552 5.8579 5.8579 6.2917 6.2917 6.9679 6.9679 7.5765 7.5765 11.8546 11.8546 12.9200 12.9200 14.5246 14.5246 14.7697 14.7697 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1667-0.5000-0.5000 ( 2384 PWs) bands (ev): -25.7874 -25.7874 -8.7166 -8.7166 -7.6655 -7.6655 -7.5331 -7.5331 -4.6962 -4.6962 0.4997 0.4997 0.5384 0.5384 1.8889 1.8889 4.4278 4.4278 5.2161 5.2161 5.8136 5.8136 5.8329 5.8329 7.6433 7.6433 7.6450 7.6450 12.8912 12.8912 12.9245 12.9245 14.2118 14.2118 14.7708 14.7711 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3333 0.3333 0.3333 ( 2365 PWs) bands (ev): -25.7874 -25.7874 -8.7114 -8.7114 -7.6147 -7.6147 -7.5915 -7.5915 -4.6622 -4.6622 0.7702 0.7702 0.7940 0.7940 0.7963 0.7963 5.1141 5.1141 5.5179 5.5179 5.5600 5.5600 6.7995 6.7995 7.0389 7.0389 7.0394 7.0394 13.6292 13.6292 13.6390 13.6390 14.0655 14.0655 14.4721 14.4721 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3333 0.3333-0.5000 ( 2380 PWs) bands (ev): -25.7856 -25.7856 -8.7179 -8.7179 -7.6317 -7.6317 -7.5846 -7.5846 -4.6132 -4.6132 0.4316 0.4316 0.7840 0.7840 0.9040 0.9040 4.9943 4.9943 5.3109 5.3109 5.4549 5.4549 6.9033 6.9033 7.0951 7.0951 7.7416 7.7416 13.4664 13.4664 14.1442 14.1442 14.4653 14.4653 14.6016 14.6016 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3333-0.5000-0.5000 ( 2368 PWs) bands (ev): -25.7838 -25.7838 -8.7231 -8.7231 -7.6343 -7.6343 -7.5917 -7.5917 -4.5594 -4.5594 0.4739 0.4739 0.4873 0.4873 0.8431 0.8431 4.8680 4.8680 5.2855 5.2855 5.3328 5.3328 6.9736 6.9736 7.8015 7.8015 7.8039 7.8039 14.3004 14.3004 14.5363 14.5363 14.5557 14.5557 14.8894 14.8898 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.5000-0.5000-0.5000 ( 2320 PWs) bands (ev): -25.7820 -25.7820 -8.7278 -8.7278 -7.6185 -7.6185 -7.6185 -7.6185 -4.4840 -4.4840 0.4597 0.4597 0.4597 0.4597 0.4597 0.4597 5.0440 5.0440 5.1413 5.1413 5.1413 5.1413 7.8417 7.8417 7.8417 7.8417 7.8443 7.8443 14.2434 14.2434 14.3353 14.3353 15.5787 15.5787 15.5787 15.5788 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 the Fermi energy is 8.8572 ev ! total energy = -108.31949831 Ry Harris-Foulkes estimate = -108.31949781 Ry estimated scf accuracy < 1.2E-09 Ry The total energy is the sum of the following terms: one-electron contribution = 3.30880615 Ry hartree contribution = 12.49723901 Ry xc contribution = -36.29925611 Ry ewald contribution = -87.82627475 Ry smearing contrib. (-TS) = -0.00001261 Ry convergence has been achieved in 10 iterations Writing output data file SrB6.save init_run : 7.86s CPU 18.10s WALL ( 1 calls) electrons : 24.88s CPU 27.38s WALL ( 1 calls) Called by init_run: wfcinit : 1.13s CPU 2.12s WALL ( 1 calls) potinit : 0.33s CPU 1.56s WALL ( 1 calls) Called by electrons: c_bands : 20.50s CPU 20.91s WALL ( 10 calls) sum_band : 3.14s CPU 3.61s WALL ( 10 calls) v_of_rho : 0.27s CPU 0.86s WALL ( 11 calls) v_h : 0.11s CPU 0.11s WALL ( 11 calls) v_xc : 0.16s CPU 0.53s WALL ( 11 calls) newd : 1.22s CPU 1.34s WALL ( 11 calls) mix_rho : 0.09s CPU 1.12s WALL ( 10 calls) Called by c_bands: init_us_2 : 0.03s CPU 0.06s WALL ( 420 calls) cegterg : 19.67s CPU 19.85s WALL ( 200 calls) Called by sum_band: sum_band:bec : 0.21s CPU 0.31s WALL ( 200 calls) addusdens : 0.40s CPU 0.40s WALL ( 10 calls) Called by *egterg: h_psi : 11.27s CPU 12.25s WALL ( 822 calls) s_psi : 1.07s CPU 1.14s WALL ( 822 calls) g_psi : 0.01s CPU 0.02s WALL ( 602 calls) cdiaghg : 4.75s CPU 4.73s WALL ( 802 calls) cegterg:over : 1.50s CPU 1.31s WALL ( 602 calls) cegterg:upda : 0.09s CPU 0.23s WALL ( 602 calls) cegterg:last : 0.04s CPU 0.10s WALL ( 200 calls) Called by h_psi: h_psi:vloc : 8.62s CPU 8.95s WALL ( 822 calls) h_psi:vnl : 2.63s CPU 3.28s WALL ( 822 calls) add_vuspsi : 0.62s CPU 0.93s WALL ( 822 calls) General routines calbec : 2.69s CPU 2.83s WALL ( 1022 calls) fft : 0.63s CPU 1.30s WALL ( 325 calls) ffts : 0.06s CPU 0.16s WALL ( 84 calls) fftw : 9.83s CPU 10.07s WALL ( 97520 calls) interpolate : 0.10s CPU 0.21s WALL ( 84 calls) Parallel routines fft_scatter : 7.35s CPU 7.59s WALL ( 97929 calls) PWSCF : 0m37.89s CPU 1m 8.02s WALL This run was terminated on: 16:29:28 19Jul2015 =------------------------------------------------------------------------------= JOB DONE. =------------------------------------------------------------------------------=