Program PWSCF v.5.3.0 (svn rev. 11974) starts on 5Jan2017 at 17:49:20 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 F.rel-pbe-n-rrkjus_psl.1.0.0.UPF: wavefunction(s) 2S renormalized file Y.rel-pbe-spn-rrkjus_psl.1.0.0.UPF: wavefunction(s) 4S 4P 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 79 49 14 3205 1598 246 Max 80 50 15 3210 1614 251 Sum 2869 1793 517 115505 57777 8925 bravais-lattice index = 14 lattice parameter (alat) = 10.6656 a.u. unit-cell volume = 1213.2702 (a.u.)^3 number of atoms/cell = 12 number of atomic types = 2 number of electrons = 96.00 number of Kohn-Sham states= 116 kinetic-energy cutoff = 50.0000 Ry charge density cutoff = 317.0000 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)= 10.665613 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 F read from file: /users/gautes/Pseudo/F.rel-pbe-n-rrkjus_psl.1.0.0.UPF MD5 check sum: ce20c52fa94def3fe434d52ed9f7ea44 Pseudo is Ultrasoft + core correction, Zval = 7.0 Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9656 Using radial grid of 1105 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 Y read from file: /users/gautes/Pseudo/Y.rel-pbe-spn-rrkjus_psl.1.0.0.UPF MD5 check sum: 25a826a599bbcba7ebf619f9598d90b1 Pseudo is Ultrasoft + core correction, Zval = 11.0 Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9656 Using radial grid of 1223 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 F 7.00 18.99840 F( 1.00) Y 11.00 88.90590 Y( 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= 10 Fermi-Dirac smearing, width (Ry)= 0.0010 cart. coord. in units 2pi/alat k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0156250 k( 2) = ( 0.0000000 0.0000000 0.2500000), wk = 0.0937500 k( 3) = ( 0.0000000 0.0000000 -0.5000000), wk = 0.0468750 k( 4) = ( 0.0000000 0.2500000 0.2500000), wk = 0.1875000 k( 5) = ( 0.0000000 0.2500000 -0.5000000), wk = 0.1875000 k( 6) = ( 0.0000000 -0.5000000 -0.5000000), wk = 0.0468750 k( 7) = ( 0.2500000 0.2500000 0.2500000), wk = 0.1250000 k( 8) = ( 0.2500000 0.2500000 -0.5000000), wk = 0.1875000 k( 9) = ( 0.2500000 -0.5000000 -0.5000000), wk = 0.0937500 k( 10) = ( -0.5000000 -0.5000000 -0.5000000), wk = 0.0156250 cryst. coord. k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0156250 k( 2) = ( 0.0000000 0.0000000 0.2500000), wk = 0.0937500 k( 3) = ( 0.0000000 0.0000000 -0.5000000), wk = 0.0468750 k( 4) = ( 0.0000000 0.2500000 0.2500000), wk = 0.1875000 k( 5) = ( 0.0000000 0.2500000 -0.5000000), wk = 0.1875000 k( 6) = ( 0.0000000 -0.5000000 -0.5000000), wk = 0.0468750 k( 7) = ( 0.2500000 0.2500000 0.2500000), wk = 0.1250000 k( 8) = ( 0.2500000 0.2500000 -0.5000000), wk = 0.1875000 k( 9) = ( 0.2500000 -0.5000000 -0.5000000), wk = 0.0937500 k( 10) = ( -0.5000000 -0.5000000 -0.5000000), wk = 0.0156250 Dense grid: 115505 G-vectors FFT dimensions: ( 64, 64, 64) Smooth grid: 57777 G-vectors FFT dimensions: ( 50, 50, 50) Largest allocated arrays est. size (Mb) dimensions Kohn-Sham Wavefunctions 0.74 Mb ( 416, 116) NL pseudopotentials 0.72 Mb ( 208, 228) Each V/rho on FFT grid 0.12 Mb ( 8192) Each G-vector array 0.02 Mb ( 3207) G-vector shells 0.00 Mb ( 609) Largest temporary arrays est. size (Mb) dimensions Auxiliary wavefunctions 2.95 Mb ( 416, 464) Each subspace H/S matrix 0.21 Mb ( 116, 116) Each matrix 0.81 Mb ( 228, 2, 116) Arrays for rho mixing 1.00 Mb ( 8192, 8) Check: negative/imaginary core charge= -0.000003 0.000000 Initial potential from superposition of free atoms starting charge 95.98780, renormalised to 96.00000 Starting wfc are 150 randomized atomic wfcs total cpu time spent up to now is 3.4 secs per-process dynamical memory: 37.6 Mb Self-consistent Calculation iteration # 1 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.00E-02, avg # of iterations = 2.2 total cpu time spent up to now is 6.7 secs total energy = -689.92754026 Ry Harris-Foulkes estimate = -691.46581747 Ry estimated scf accuracy < 2.02555607 Ry iteration # 2 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.11E-03, avg # of iterations = 4.2 total cpu time spent up to now is 12.0 secs total energy = -690.19066537 Ry Harris-Foulkes estimate = -691.58028629 Ry estimated scf accuracy < 3.03306890 Ry iteration # 3 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.11E-03, avg # of iterations = 3.0 total cpu time spent up to now is 16.1 secs total energy = -690.85286885 Ry Harris-Foulkes estimate = -690.86897189 Ry estimated scf accuracy < 0.03643494 Ry iteration # 4 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.80E-05, avg # of iterations = 3.7 total cpu time spent up to now is 20.9 secs total energy = -690.86429075 Ry Harris-Foulkes estimate = -690.86789613 Ry estimated scf accuracy < 0.00782819 Ry iteration # 5 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 8.15E-06, avg # of iterations = 5.3 total cpu time spent up to now is 25.2 secs total energy = -690.86577942 Ry Harris-Foulkes estimate = -690.86610552 Ry estimated scf accuracy < 0.00067188 Ry iteration # 6 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 7.00E-07, avg # of iterations = 3.9 total cpu time spent up to now is 29.2 secs total energy = -690.86587858 Ry Harris-Foulkes estimate = -690.86587769 Ry estimated scf accuracy < 0.00002114 Ry iteration # 7 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.20E-08, avg # of iterations = 3.0 total cpu time spent up to now is 33.1 secs total energy = -690.86588261 Ry Harris-Foulkes estimate = -690.86588253 Ry estimated scf accuracy < 0.00000033 Ry iteration # 8 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.39E-10, avg # of iterations = 3.2 total cpu time spent up to now is 37.8 secs total energy = -690.86588276 Ry Harris-Foulkes estimate = -690.86588277 Ry estimated scf accuracy < 0.00000001 Ry iteration # 9 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.44E-11, avg # of iterations = 3.0 total cpu time spent up to now is 42.1 secs End of self-consistent calculation k = 0.0000 0.0000 0.0000 ( 7153 PWs) bands (ev): -36.8652 -36.8652 -36.8422 -36.8422 -36.8422 -36.8422 -18.2758 -18.2758 -18.2758 -18.2758 -18.0168 -18.0168 -17.3544 -17.3544 -17.0290 -17.0290 -17.0290 -17.0290 -17.0072 -17.0072 -16.5414 -16.5414 -16.5414 -16.5414 -16.5414 -16.5414 -16.3166 -16.3166 -16.2942 -16.2942 -16.1853 -16.1853 -16.1853 -16.1853 -15.2882 -15.2882 -15.2882 -15.2882 -15.0971 -15.0971 -14.7930 -14.7930 0.1339 0.1339 0.1339 0.1339 0.6340 0.6340 0.6714 0.6714 0.6714 0.6714 1.0729 1.0729 1.0729 1.0729 1.0878 1.0878 1.0930 1.0930 1.2009 1.2009 1.2009 1.2009 1.2132 1.2132 2.0767 2.0767 2.1063 2.1063 2.1063 2.1063 2.3458 2.3458 2.4168 2.4168 2.4168 2.4168 2.5439 2.5439 2.5439 2.5439 2.8163 2.8163 2.8163 2.8163 2.8412 2.8412 3.2355 3.2355 4.2701 4.2701 4.3169 4.3169 4.3169 4.3169 9.2681 9.2681 9.2974 9.2974 9.2974 9.2974 10.1849 10.1849 10.1849 10.1849 10.4542 10.4542 10.5126 10.5126 10.5126 10.5126 10.6436 10.6436 10.8678 10.8678 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.0000 0.2500 ( 7220 PWs) bands (ev): -36.8622 -36.8622 -36.8451 -36.8451 -36.8422 -36.8422 -18.2367 -18.2367 -18.2173 -18.2173 -18.0008 -18.0008 -17.4714 -17.4714 -17.1640 -17.1640 -17.1140 -17.1140 -17.0492 -17.0492 -16.7108 -16.7108 -16.5075 -16.5075 -16.4353 -16.4353 -16.3304 -16.3304 -16.2161 -16.2161 -15.9836 -15.9836 -15.9339 -15.9339 -15.3755 -15.3755 -15.3549 -15.3549 -15.1767 -15.1767 -14.7779 -14.7779 0.2632 0.2632 0.3364 0.3364 0.6770 0.6770 0.6991 0.6991 0.8404 0.8404 0.8990 0.8990 1.0460 1.0460 1.0521 1.0521 1.0599 1.0599 1.2832 1.2832 1.2901 1.2901 1.2961 1.2961 2.0339 2.0339 2.0527 2.0527 2.0785 2.0785 2.1272 2.1272 2.2298 2.2298 2.3796 2.3796 2.4227 2.4227 2.5124 2.5124 2.7064 2.7064 2.7311 2.7311 2.8889 2.8889 3.1496 3.1496 4.1912 4.1912 4.3503 4.3503 4.3784 4.3784 9.3708 9.3708 9.4405 9.4405 9.6041 9.6041 10.2095 10.2095 10.3355 10.3355 10.4449 10.4449 10.5891 10.5891 10.5945 10.5945 10.8128 10.8128 11.2027 11.2027 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.0000-0.5000 ( 7224 PWs) bands (ev): -36.8575 -36.8575 -36.8498 -36.8498 -36.8422 -36.8422 -18.1919 -18.1919 -18.0854 -18.0854 -18.0657 -18.0657 -17.5062 -17.5062 -17.3523 -17.3523 -17.2158 -17.2158 -17.0780 -17.0780 -16.7678 -16.7678 -16.4402 -16.4402 -16.4000 -16.4000 -16.2955 -16.2955 -16.2118 -16.2118 -15.6453 -15.6453 -15.6391 -15.6391 -15.6043 -15.6043 -15.5139 -15.5139 -15.2747 -15.2747 -14.7636 -14.7636 0.4764 0.4764 0.5487 0.5487 0.7389 0.7389 0.7522 0.7522 0.8315 0.8315 0.8414 0.8414 0.9340 0.9340 0.9364 0.9364 1.3511 1.3511 1.4297 1.4297 1.5816 1.5816 1.6067 1.6067 1.6294 1.6294 1.6601 1.6601 1.7784 1.7784 1.7962 1.7962 2.1583 2.1583 2.3832 2.3832 2.4280 2.4280 2.4758 2.4758 2.6488 2.6488 2.6835 2.6835 2.9832 2.9832 3.0333 3.0333 4.0934 4.0934 4.4025 4.4025 4.4318 4.4318 9.4447 9.4447 9.6551 9.6551 10.0019 10.0019 10.1563 10.1563 10.3245 10.3245 10.4365 10.4365 10.6807 10.6807 10.7141 10.7141 11.3610 11.3610 11.3695 11.4056 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.2500 0.2500 ( 7211 PWs) bands (ev): -36.8597 -36.8597 -36.8460 -36.8460 -36.8439 -36.8439 -18.2144 -18.2144 -18.1745 -18.1745 -18.0046 -18.0046 -17.5087 -17.5087 -17.2402 -17.2402 -17.1884 -17.1884 -17.0328 -17.0328 -16.7197 -16.7197 -16.6076 -16.6076 -16.4043 -16.4043 -16.3685 -16.3685 -16.0034 -16.0034 -15.9446 -15.9446 -15.7795 -15.7795 -15.4799 -15.4799 -15.3800 -15.3800 -15.2371 -15.2371 -14.7621 -14.7621 0.4010 0.4010 0.5007 0.5007 0.6854 0.6854 0.8222 0.8222 0.8503 0.8503 0.9201 0.9201 0.9784 0.9784 1.0388 1.0388 1.1576 1.1576 1.2390 1.2390 1.2480 1.2480 1.4403 1.4403 1.9971 1.9971 2.0218 2.0218 2.1086 2.1086 2.1290 2.1290 2.1561 2.1561 2.1626 2.1626 2.3116 2.3116 2.4070 2.4070 2.4955 2.4955 2.7239 2.7239 2.8256 2.8256 3.0542 3.0542 4.2574 4.2574 4.2944 4.2944 4.4150 4.4150 9.4750 9.4750 9.5059 9.5059 9.8346 9.8346 10.3002 10.3002 10.3102 10.3102 10.4377 10.4377 10.6745 10.6745 10.7376 10.7376 10.9997 10.9997 11.3916 11.3916 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.2500-0.5000 ( 7246 PWs) bands (ev): -36.8553 -36.8553 -36.8498 -36.8498 -36.8444 -36.8444 -18.1737 -18.1737 -18.1106 -18.1106 -18.0602 -18.0602 -17.4727 -17.4727 -17.3351 -17.3351 -17.2621 -17.2621 -17.0928 -17.0928 -16.7415 -16.7415 -16.5863 -16.5863 -16.4562 -16.4562 -16.2907 -16.2907 -15.9598 -15.9598 -15.7291 -15.7291 -15.6666 -15.6666 -15.5590 -15.5590 -15.4759 -15.4759 -15.3258 -15.3258 -14.7470 -14.7470 0.5865 0.5865 0.5935 0.5935 0.7696 0.7696 0.7786 0.7786 0.8633 0.8633 0.9432 0.9432 1.0108 1.0108 1.0412 1.0412 1.4227 1.4227 1.4322 1.4322 1.4393 1.4393 1.5450 1.5450 1.5641 1.5641 1.8148 1.8148 1.8205 1.8205 1.8798 1.8798 2.1374 2.1374 2.1854 2.1854 2.2437 2.2437 2.3429 2.3429 2.3904 2.3904 2.7025 2.7025 2.8764 2.8764 2.9425 2.9425 4.1950 4.1950 4.3444 4.3444 4.4562 4.4562 9.5395 9.5395 9.6733 9.6733 10.0904 10.0904 10.1351 10.1351 10.3886 10.3886 10.4390 10.4390 10.7958 10.7958 10.8874 10.8874 11.2091 11.2092 11.2919 11.2919 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000-0.5000-0.5000 ( 7248 PWs) bands (ev): -36.8499 -36.8499 -36.8498 -36.8498 -36.8498 -36.8498 -18.1594 -18.1594 -18.1216 -18.1216 -18.0652 -18.0652 -17.3929 -17.3929 -17.3408 -17.3408 -17.2768 -17.2768 -17.1939 -17.1939 -16.7047 -16.7047 -16.6211 -16.6211 -16.5093 -16.5093 -16.2833 -16.2833 -15.7787 -15.7787 -15.7620 -15.7620 -15.6910 -15.6910 -15.5704 -15.5704 -15.4475 -15.4475 -15.3891 -15.3891 -14.7308 -14.7308 0.5545 0.5545 0.5681 0.5681 0.8081 0.8081 0.9392 0.9392 1.0351 1.0351 1.0427 1.0427 1.1215 1.1215 1.2617 1.2617 1.5171 1.5171 1.5387 1.5387 1.5439 1.5439 1.5513 1.5513 1.5744 1.5744 1.5849 1.5849 1.8238 1.8238 1.8368 1.8368 1.9311 1.9311 1.9380 1.9380 1.9627 1.9627 2.0612 2.0612 2.3761 2.3761 2.7787 2.7787 2.8260 2.8260 2.8286 2.8286 4.2634 4.2634 4.2882 4.2882 4.4852 4.4852 9.6760 9.6760 9.6917 9.6917 9.9526 9.9526 10.2419 10.2419 10.4268 10.4268 10.5054 10.5054 10.8681 10.8681 11.0913 11.0913 11.1452 11.1452 11.3164 11.3164 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500 0.2500 0.2500 ( 7232 PWs) bands (ev): -36.8575 -36.8575 -36.8460 -36.8460 -36.8460 -36.8460 -18.2178 -18.2178 -18.1417 -18.1417 -18.0316 -18.0316 -17.4945 -17.4945 -17.3034 -17.3034 -17.2168 -17.2168 -16.9267 -16.9267 -16.7168 -16.7168 -16.6281 -16.6281 -16.4648 -16.4648 -16.4333 -16.4333 -15.9664 -15.9664 -15.8885 -15.8885 -15.6729 -15.6729 -15.5350 -15.5350 -15.4247 -15.4247 -15.2360 -15.2360 -14.7451 -14.7451 0.5877 0.5877 0.5902 0.5902 0.8359 0.8359 0.8553 0.8553 0.8872 0.8872 0.9529 0.9529 0.9569 0.9569 1.0522 1.0522 1.1001 1.1001 1.1879 1.1879 1.1972 1.1972 1.5518 1.5518 2.0110 2.0110 2.0545 2.0545 2.0591 2.0591 2.1149 2.1149 2.1357 2.1357 2.1517 2.1517 2.1851 2.1851 2.2396 2.2396 2.4318 2.4318 2.6184 2.6184 2.6289 2.6289 2.9278 2.9278 4.3109 4.3109 4.3504 4.3504 4.3644 4.3644 9.5788 9.5788 9.5823 9.5823 9.9908 9.9908 10.2383 10.2383 10.4129 10.4129 10.4443 10.4443 10.6343 10.6343 11.0572 11.0573 11.0686 11.0687 11.3040 11.3040 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500 0.2500-0.5000 ( 7264 PWs) bands (ev): -36.8537 -36.8537 -36.8498 -36.8498 -36.8460 -36.8460 -18.1997 -18.1997 -18.1126 -18.1126 -18.0856 -18.0856 -17.4312 -17.4312 -17.3829 -17.3829 -17.1696 -17.1696 -16.9965 -16.9965 -16.7281 -16.7281 -16.6122 -16.6122 -16.5139 -16.5139 -16.3742 -16.3742 -16.0002 -16.0002 -15.8402 -15.8402 -15.5961 -15.5961 -15.5726 -15.5726 -15.4235 -15.4235 -15.2701 -15.2701 -14.7285 -14.7285 0.7600 0.7600 0.7625 0.7625 0.7832 0.7832 0.7967 0.7967 0.9286 0.9286 0.9668 0.9668 1.0094 1.0094 1.1050 1.1050 1.2891 1.2891 1.3125 1.3125 1.3913 1.3913 1.5915 1.5915 1.6431 1.6431 1.8773 1.8773 1.8992 1.8992 1.9212 1.9212 2.0745 2.0745 2.1157 2.1157 2.1746 2.1746 2.2939 2.2939 2.3177 2.3177 2.5005 2.5005 2.6772 2.6772 2.7950 2.7950 4.2727 4.2727 4.3815 4.3815 4.4089 4.4089 9.6406 9.6406 9.7514 9.7514 10.0658 10.0658 10.2357 10.2357 10.3979 10.3979 10.4715 10.4715 10.6752 10.6752 11.1700 11.1700 11.2098 11.2099 11.2466 11.2466 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500-0.5000-0.5000 ( 7244 PWs) bands (ev): -36.8498 -36.8498 -36.8498 -36.8498 -36.8498 -36.8498 -18.2234 -18.2234 -18.1247 -18.1247 -18.0994 -18.0994 -17.4688 -17.4688 -17.2727 -17.2727 -17.0549 -17.0549 -17.0404 -17.0404 -16.6886 -16.6886 -16.6264 -16.6264 -16.5612 -16.5612 -16.4280 -16.4280 -16.0239 -16.0239 -15.9941 -15.9941 -15.5543 -15.5543 -15.5468 -15.5468 -15.3707 -15.3707 -15.2420 -15.2420 -14.7098 -14.7098 0.7246 0.7246 0.7342 0.7342 0.9430 0.9430 0.9894 0.9894 1.0295 1.0295 1.0445 1.0445 1.0746 1.0746 1.2037 1.2037 1.3494 1.3494 1.3740 1.3740 1.3839 1.3839 1.6909 1.6909 1.6934 1.6934 1.7024 1.7024 1.7292 1.7292 1.8861 1.8861 1.9473 1.9473 1.9807 1.9807 2.0231 2.0231 2.1089 2.1089 2.3369 2.3369 2.5584 2.5584 2.5635 2.5635 2.6116 2.6116 4.3217 4.3217 4.3481 4.3481 4.4339 4.4339 9.7982 9.7982 9.8151 9.8151 9.9342 9.9342 10.3647 10.3647 10.4298 10.4298 10.4792 10.4792 10.6261 10.6261 11.1622 11.1622 11.2740 11.2740 11.3241 11.3241 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.5000-0.5000-0.5000 ( 7208 PWs) bands (ev): -36.8498 -36.8498 -36.8498 -36.8498 -36.8498 -36.8498 -18.2768 -18.2768 -18.1287 -18.1287 -18.1287 -18.1287 -17.5106 -17.5106 -17.1489 -17.1489 -16.8321 -16.8321 -16.8321 -16.8321 -16.6476 -16.6476 -16.6476 -16.6476 -16.6476 -16.6476 -16.6228 -16.6228 -16.2142 -16.2142 -16.2142 -16.2142 -15.5069 -15.5069 -15.5069 -15.5069 -15.3076 -15.3076 -15.1605 -15.1605 -14.6876 -14.6876 0.8851 0.8851 0.9034 0.9034 0.9034 0.9034 1.0817 1.0817 1.0817 1.0817 1.0927 1.0927 1.1585 1.1585 1.1585 1.1585 1.4203 1.4203 1.4695 1.4695 1.4695 1.4695 1.5468 1.5468 1.5468 1.5468 1.5520 1.5520 1.8077 1.8077 1.8077 1.8077 1.9144 1.9144 1.9696 1.9696 1.9696 1.9696 2.2134 2.2134 2.3299 2.3299 2.3401 2.3401 2.3401 2.3401 2.4370 2.4370 4.3567 4.3567 4.3925 4.3925 4.3925 4.3925 9.9023 9.9023 9.9218 9.9218 9.9218 9.9218 10.3936 10.3936 10.4951 10.4951 10.4951 10.4951 10.5244 10.5244 11.2663 11.2663 11.2663 11.2663 11.3312 11.3312 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 the Fermi energy is 5.3921 ev ! total energy = -690.86588276 Ry Harris-Foulkes estimate = -690.86588276 Ry estimated scf accuracy < 1.0E-09 Ry The total energy is the sum of the following terms: one-electron contribution = -309.22345429 Ry hartree contribution = 204.64862370 Ry xc contribution = -140.10880146 Ry ewald contribution = -446.18225072 Ry smearing contrib. (-TS) = 0.00000000 Ry convergence has been achieved in 9 iterations Writing output data file YF3.save init_run : 1.68s CPU 1.94s WALL ( 1 calls) electrons : 37.96s CPU 38.70s WALL ( 1 calls) Called by init_run: wfcinit : 1.35s CPU 1.44s WALL ( 1 calls) potinit : 0.02s CPU 0.03s WALL ( 1 calls) Called by electrons: c_bands : 32.54s CPU 33.09s WALL ( 9 calls) sum_band : 4.67s CPU 4.74s WALL ( 9 calls) v_of_rho : 0.06s CPU 0.06s WALL ( 10 calls) v_h : 0.01s CPU 0.00s WALL ( 10 calls) v_xc : 0.05s CPU 0.05s WALL ( 10 calls) newd : 0.69s CPU 0.70s WALL ( 10 calls) mix_rho : 0.04s CPU 0.04s WALL ( 9 calls) Called by c_bands: init_us_2 : 0.10s CPU 0.08s WALL ( 190 calls) cegterg : 31.61s CPU 31.98s WALL ( 90 calls) Called by sum_band: sum_band:bec : 0.43s CPU 0.43s WALL ( 90 calls) addusdens : 0.43s CPU 0.44s WALL ( 9 calls) Called by *egterg: h_psi : 18.93s CPU 19.17s WALL ( 415 calls) s_psi : 1.37s CPU 1.39s WALL ( 415 calls) g_psi : 0.06s CPU 0.04s WALL ( 315 calls) cdiaghg : 8.25s CPU 8.38s WALL ( 405 calls) cegterg:over : 1.44s CPU 1.44s WALL ( 315 calls) cegterg:upda : 1.13s CPU 1.16s WALL ( 315 calls) cegterg:last : 0.42s CPU 0.43s WALL ( 90 calls) cdiaghg:chol : 0.54s CPU 0.51s WALL ( 405 calls) cdiaghg:inve : 0.31s CPU 0.38s WALL ( 405 calls) cdiaghg:para : 0.69s CPU 0.69s WALL ( 810 calls) Called by h_psi: h_psi:vloc : 15.79s CPU 16.00s WALL ( 415 calls) h_psi:vnl : 3.08s CPU 3.09s WALL ( 415 calls) add_vuspsi : 1.53s CPU 1.52s WALL ( 415 calls) General routines calbec : 2.13s CPU 2.14s WALL ( 505 calls) fft : 0.12s CPU 0.11s WALL ( 294 calls) ffts : 0.02s CPU 0.02s WALL ( 76 calls) fftw : 17.64s CPU 17.84s WALL ( 134956 calls) interpolate : 0.05s CPU 0.05s WALL ( 76 calls) Parallel routines fft_scatter : 6.14s CPU 6.18s WALL ( 135326 calls) PWSCF : 42.28s CPU 44.42s WALL This run was terminated on: 17:50: 5 5Jan2017 =------------------------------------------------------------------------------= JOB DONE. =------------------------------------------------------------------------------=