Program PWSCF v.5.3.0 (svn rev. 11974) starts on 5Jan2017 at 18:56:35 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 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 26 26 8 608 608 102 Max 27 27 9 613 613 106 Sum 949 949 293 21975 21975 3743 bravais-lattice index = 14 lattice parameter (alat) = 6.0944 a.u. unit-cell volume = 226.3527 (a.u.)^3 number of atoms/cell = 2 number of atomic types = 2 number of electrons = 28.00 number of Kohn-Sham states= 36 kinetic-energy cutoff = 80.0000 Ry charge density cutoff = 320.0000 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)= 6.094366 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 Hf read from file: /users/gautes/Pseudo/Hf.rel-pbe-spn-rrkjus_psl.1.0.0.UPF MD5 check sum: fb4a78a955dff820df95c575f14a6778 Pseudo is Ultrasoft + core correction, Zval = 12.0 Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9656 Using radial grid of 1271 points, 10 beta functions with: l(1) = 0 l(2) = 0 l(3) = 1 l(4) = 1 l(5) = 1 l(6) = 1 l(7) = 2 l(8) = 2 l(9) = 2 l(10) = 2 Q(r) pseudized with 0 coefficients PseudoPot. # 2 for Ru read from file: /users/gautes/Pseudo/Ru.rel-pbe-oncvpsp.UPF MD5 check sum: 58833c0d2965a9b0fe5de673113ce18e Pseudo is Norm-conserving, Zval = 16.0 Generated using ONCVPSP code by D. R. Hamann Using radial grid of 1584 points, 10 beta functions with: l(1) = 0 l(2) = 0 l(3) = 1 l(4) = 1 l(5) = 1 l(6) = 1 l(7) = 2 l(8) = 2 l(9) = 2 l(10) = 2 atomic species valence mass pseudopotential Hf 12.00 178.49000 Hf( 1.00) Ru 16.00 101.07000 Ru( 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= 35 Fermi-Dirac smearing, width (Ry)= 0.0010 cart. coord. in units 2pi/alat k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0019531 k( 2) = ( 0.0000000 0.0000000 0.1250000), wk = 0.0117188 k( 3) = ( 0.0000000 0.0000000 0.2500000), wk = 0.0117188 k( 4) = ( 0.0000000 0.0000000 0.3750000), wk = 0.0117188 k( 5) = ( 0.0000000 0.0000000 -0.5000000), wk = 0.0058594 k( 6) = ( 0.0000000 0.1250000 0.1250000), wk = 0.0234375 k( 7) = ( 0.0000000 0.1250000 0.2500000), wk = 0.0468750 k( 8) = ( 0.0000000 0.1250000 0.3750000), wk = 0.0468750 k( 9) = ( 0.0000000 0.1250000 -0.5000000), wk = 0.0234375 k( 10) = ( 0.0000000 0.2500000 0.2500000), wk = 0.0234375 k( 11) = ( 0.0000000 0.2500000 0.3750000), wk = 0.0468750 k( 12) = ( 0.0000000 0.2500000 -0.5000000), wk = 0.0234375 k( 13) = ( 0.0000000 0.3750000 0.3750000), wk = 0.0234375 k( 14) = ( 0.0000000 0.3750000 -0.5000000), wk = 0.0234375 k( 15) = ( 0.0000000 -0.5000000 -0.5000000), wk = 0.0058594 k( 16) = ( 0.1250000 0.1250000 0.1250000), wk = 0.0156250 k( 17) = ( 0.1250000 0.1250000 0.2500000), wk = 0.0468750 k( 18) = ( 0.1250000 0.1250000 0.3750000), wk = 0.0468750 k( 19) = ( 0.1250000 0.1250000 -0.5000000), wk = 0.0234375 k( 20) = ( 0.1250000 0.2500000 0.2500000), wk = 0.0468750 k( 21) = ( 0.1250000 0.2500000 0.3750000), wk = 0.0937500 k( 22) = ( 0.1250000 0.2500000 -0.5000000), wk = 0.0468750 k( 23) = ( 0.1250000 0.3750000 0.3750000), wk = 0.0468750 k( 24) = ( 0.1250000 0.3750000 -0.5000000), wk = 0.0468750 k( 25) = ( 0.1250000 -0.5000000 -0.5000000), wk = 0.0117188 k( 26) = ( 0.2500000 0.2500000 0.2500000), wk = 0.0156250 k( 27) = ( 0.2500000 0.2500000 0.3750000), wk = 0.0468750 k( 28) = ( 0.2500000 0.2500000 -0.5000000), wk = 0.0234375 k( 29) = ( 0.2500000 0.3750000 0.3750000), wk = 0.0468750 k( 30) = ( 0.2500000 0.3750000 -0.5000000), wk = 0.0468750 k( 31) = ( 0.2500000 -0.5000000 -0.5000000), wk = 0.0117188 k( 32) = ( 0.3750000 0.3750000 0.3750000), wk = 0.0156250 k( 33) = ( 0.3750000 0.3750000 -0.5000000), wk = 0.0234375 k( 34) = ( 0.3750000 -0.5000000 -0.5000000), wk = 0.0117188 k( 35) = ( -0.5000000 -0.5000000 -0.5000000), wk = 0.0019531 cryst. coord. k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0019531 k( 2) = ( 0.0000000 0.0000000 0.1250000), wk = 0.0117188 k( 3) = ( 0.0000000 0.0000000 0.2500000), wk = 0.0117188 k( 4) = ( 0.0000000 0.0000000 0.3750000), wk = 0.0117188 k( 5) = ( 0.0000000 0.0000000 -0.5000000), wk = 0.0058594 k( 6) = ( 0.0000000 0.1250000 0.1250000), wk = 0.0234375 k( 7) = ( 0.0000000 0.1250000 0.2500000), wk = 0.0468750 k( 8) = ( 0.0000000 0.1250000 0.3750000), wk = 0.0468750 k( 9) = ( 0.0000000 0.1250000 -0.5000000), wk = 0.0234375 k( 10) = ( 0.0000000 0.2500000 0.2500000), wk = 0.0234375 k( 11) = ( 0.0000000 0.2500000 0.3750000), wk = 0.0468750 k( 12) = ( 0.0000000 0.2500000 -0.5000000), wk = 0.0234375 k( 13) = ( 0.0000000 0.3750000 0.3750000), wk = 0.0234375 k( 14) = ( 0.0000000 0.3750000 -0.5000000), wk = 0.0234375 k( 15) = ( 0.0000000 -0.5000000 -0.5000000), wk = 0.0058594 k( 16) = ( 0.1250000 0.1250000 0.1250000), wk = 0.0156250 k( 17) = ( 0.1250000 0.1250000 0.2500000), wk = 0.0468750 k( 18) = ( 0.1250000 0.1250000 0.3750000), wk = 0.0468750 k( 19) = ( 0.1250000 0.1250000 -0.5000000), wk = 0.0234375 k( 20) = ( 0.1250000 0.2500000 0.2500000), wk = 0.0468750 k( 21) = ( 0.1250000 0.2500000 0.3750000), wk = 0.0937500 k( 22) = ( 0.1250000 0.2500000 -0.5000000), wk = 0.0468750 k( 23) = ( 0.1250000 0.3750000 0.3750000), wk = 0.0468750 k( 24) = ( 0.1250000 0.3750000 -0.5000000), wk = 0.0468750 k( 25) = ( 0.1250000 -0.5000000 -0.5000000), wk = 0.0117188 k( 26) = ( 0.2500000 0.2500000 0.2500000), wk = 0.0156250 k( 27) = ( 0.2500000 0.2500000 0.3750000), wk = 0.0468750 k( 28) = ( 0.2500000 0.2500000 -0.5000000), wk = 0.0234375 k( 29) = ( 0.2500000 0.3750000 0.3750000), wk = 0.0468750 k( 30) = ( 0.2500000 0.3750000 -0.5000000), wk = 0.0468750 k( 31) = ( 0.2500000 -0.5000000 -0.5000000), wk = 0.0117188 k( 32) = ( 0.3750000 0.3750000 0.3750000), wk = 0.0156250 k( 33) = ( 0.3750000 0.3750000 -0.5000000), wk = 0.0234375 k( 34) = ( 0.3750000 -0.5000000 -0.5000000), wk = 0.0117188 k( 35) = ( -0.5000000 -0.5000000 -0.5000000), wk = 0.0019531 Dense grid: 21975 G-vectors FFT dimensions: ( 36, 36, 36) Largest allocated arrays est. size (Mb) dimensions Kohn-Sham Wavefunctions 0.09 Mb ( 164, 36) NL pseudopotentials 0.09 Mb ( 82, 68) Each V/rho on FFT grid 0.02 Mb ( 1296) Each G-vector array 0.00 Mb ( 610) G-vector shells 0.00 Mb ( 172) Largest temporary arrays est. size (Mb) dimensions Auxiliary wavefunctions 0.36 Mb ( 164, 144) Each subspace H/S matrix 0.02 Mb ( 36, 36) Each matrix 0.07 Mb ( 68, 2, 36) Arrays for rho mixing 0.16 Mb ( 1296, 8) Initial potential from superposition of free atoms starting charge 27.99741, renormalised to 28.00000 Starting wfc are 40 randomized atomic wfcs total cpu time spent up to now is 1.7 secs per-process dynamical memory: 18.6 Mb Self-consistent Calculation iteration # 1 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.00E-02, avg # of iterations = 2.5 total cpu time spent up to now is 3.2 secs total energy = -313.21974678 Ry Harris-Foulkes estimate = -313.75906118 Ry estimated scf accuracy < 0.68584383 Ry iteration # 2 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.45E-03, avg # of iterations = 3.5 total cpu time spent up to now is 5.0 secs total energy = -313.07560080 Ry Harris-Foulkes estimate = -314.47623507 Ry estimated scf accuracy < 4.31887569 Ry iteration # 3 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.45E-03, avg # of iterations = 3.3 total cpu time spent up to now is 6.6 secs total energy = -313.62044188 Ry Harris-Foulkes estimate = -313.62151846 Ry estimated scf accuracy < 0.00374756 Ry iteration # 4 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.34E-05, avg # of iterations = 3.9 total cpu time spent up to now is 8.6 secs total energy = -313.62167825 Ry Harris-Foulkes estimate = -313.62202356 Ry estimated scf accuracy < 0.00062495 Ry iteration # 5 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.23E-06, avg # of iterations = 3.2 total cpu time spent up to now is 10.2 secs total energy = -313.62174250 Ry Harris-Foulkes estimate = -313.62203156 Ry estimated scf accuracy < 0.00091458 Ry iteration # 6 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.23E-06, avg # of iterations = 2.5 total cpu time spent up to now is 11.5 secs total energy = -313.62188715 Ry Harris-Foulkes estimate = -313.62189206 Ry estimated scf accuracy < 0.00005053 Ry iteration # 7 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.80E-07, avg # of iterations = 1.2 total cpu time spent up to now is 12.6 secs total energy = -313.62188412 Ry Harris-Foulkes estimate = -313.62188920 Ry estimated scf accuracy < 0.00001821 Ry iteration # 8 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 6.50E-08, avg # of iterations = 2.4 total cpu time spent up to now is 13.9 secs total energy = -313.62188691 Ry Harris-Foulkes estimate = -313.62188713 Ry estimated scf accuracy < 0.00000117 Ry iteration # 9 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 4.17E-09, avg # of iterations = 1.7 total cpu time spent up to now is 15.1 secs total energy = -313.62188703 Ry Harris-Foulkes estimate = -313.62188703 Ry estimated scf accuracy < 0.00000005 Ry iteration # 10 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.91E-10, avg # of iterations = 2.9 total cpu time spent up to now is 16.4 secs End of self-consistent calculation k = 0.0000 0.0000 0.0000 ( 2777 PWs) bands (ev): -51.8821 -51.8821 -42.1374 -42.1374 -24.4515 -24.4515 -21.2694 -21.2694 -21.2694 -21.2694 -16.3721 -16.3721 -8.5848 -8.5848 -8.5848 -8.5848 11.8301 11.8301 14.6153 14.6153 14.6153 14.6153 17.8710 17.8710 17.8710 17.8710 18.0875 18.0875 21.7699 21.7699 21.7699 21.7699 25.2554 25.2554 25.2554 25.2554 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 0.1250 ( 2741 PWs) bands (ev): -51.8811 -51.8811 -42.1354 -42.1354 -24.4535 -24.4535 -21.2779 -21.2779 -21.2670 -21.2670 -16.3837 -16.3837 -8.6365 -8.6365 -8.5834 -8.5834 12.1729 12.1729 14.7717 14.7717 14.8655 14.8655 17.8206 17.8206 17.8986 17.8986 18.1070 18.1070 21.3772 21.3772 21.8899 21.8899 23.9745 23.9745 24.3536 24.3536 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 0.2500 ( 2737 PWs) bands (ev): -51.8786 -51.8786 -42.1305 -42.1305 -24.4588 -24.4588 -21.2987 -21.2987 -21.2617 -21.2617 -16.4121 -16.4121 -8.7580 -8.7580 -8.5802 -8.5802 13.1189 13.1189 15.2186 15.2186 15.4692 15.4692 17.7180 17.7180 17.8826 17.8826 18.2777 18.2777 20.4074 20.4074 21.9863 21.9863 22.4382 22.4382 22.8106 22.8106 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 0.3750 ( 2758 PWs) bands (ev): -51.8762 -51.8762 -42.1257 -42.1257 -24.4643 -24.4643 -21.3193 -21.3193 -21.2564 -21.2564 -16.4409 -16.4409 -8.8749 -8.8749 -8.5771 -8.5771 14.4181 14.4181 15.8497 15.8497 15.9490 15.9490 17.6457 17.6457 17.8674 17.8674 18.5207 18.5207 19.3050 19.3050 21.3565 21.3565 21.4309 21.4309 21.7120 21.7120 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.0000-0.5000 ( 2762 PWs) bands (ev): -51.8752 -51.8752 -42.1236 -42.1236 -24.4666 -24.4666 -21.3276 -21.3276 -21.2542 -21.2542 -16.4529 -16.4529 -8.9221 -8.9221 -8.5758 -8.5758 15.4699 15.4699 15.7269 15.7269 16.2451 16.2451 17.6276 17.6276 17.8777 17.8777 18.6449 18.6449 18.7143 18.7143 20.8735 20.8735 21.0375 21.0375 21.3114 21.3114 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.1250 0.1250 ( 2743 PWs) bands (ev): -51.8801 -51.8801 -42.1333 -42.1333 -24.4559 -24.4559 -21.2822 -21.2822 -21.2703 -21.2703 -16.3941 -16.3941 -8.6606 -8.6606 -8.6059 -8.6059 12.4941 12.4941 14.9501 14.9501 15.0795 15.0795 17.6693 17.6693 17.8131 17.8131 18.2521 18.2521 21.3682 21.3682 21.7752 21.7752 23.0513 23.0513 23.5189 23.5189 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 0.1250 0.2500 ( 2733 PWs) bands (ev): -51.8777 -51.8777 -42.1282 -42.1282 -24.4619 -24.4619 -21.3024 -21.3024 -21.2678 -21.2678 -16.4193 -16.4193 -8.7668 -8.7668 -8.6090 -8.6090 13.3648 13.3648 15.3394 15.3394 15.6840 15.6840 17.4921 17.4921 17.6795 17.6795 18.3489 18.3489 20.7035 20.7035 21.6709 21.6709 22.0930 22.0930 22.5185 22.5185 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 0.1250 0.3750 ( 2734 PWs) bands (ev): -51.8753 -51.8753 -42.1231 -42.1231 -24.4679 -24.4679 -21.3241 -21.3241 -21.2637 -21.2637 -16.4449 -16.4449 -8.8771 -8.8771 -8.6038 -8.6038 14.5094 14.5094 15.7640 15.7640 16.2149 16.2149 17.4400 17.4400 17.6673 17.6673 18.2234 18.2234 19.8516 19.8516 20.8447 20.8447 21.9229 21.9229 22.1207 22.1207 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 0.1250-0.5000 ( 2736 PWs) bands (ev): -51.8743 -51.8743 -42.1210 -42.1210 -24.4705 -24.4705 -21.3330 -21.3330 -21.2620 -21.2620 -16.4557 -16.4557 -8.9219 -8.9219 -8.6013 -8.6013 15.3559 15.3559 15.6600 15.6600 16.4097 16.4097 17.4774 17.4774 17.7588 17.7588 18.0659 18.0659 19.4953 19.4953 20.4683 20.4683 21.7222 21.7222 22.0077 22.0077 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.2500 0.2500 ( 2736 PWs) bands (ev): -51.8754 -51.8754 -42.1227 -42.1227 -24.4694 -24.4694 -21.3189 -21.3189 -21.2751 -21.2751 -16.4370 -16.4370 -8.8178 -8.8178 -8.6460 -8.6460 13.9600 13.9600 15.4605 15.4605 16.3706 16.3706 17.1238 17.1238 17.5682 17.5682 18.0930 18.0930 20.9074 20.9074 21.1976 21.1976 21.8421 21.8421 22.5604 22.5604 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 0.2500 0.3750 ( 2730 PWs) bands (ev): -51.8731 -51.8731 -42.1171 -42.1171 -24.4770 -24.4770 -21.3412 -21.3412 -21.2761 -21.2761 -16.4551 -16.4551 -8.8979 -8.8979 -8.6502 -8.6502 14.5738 14.5738 15.4079 15.4079 16.9387 16.9387 17.0680 17.0680 17.5211 17.5211 18.0477 18.0477 20.4827 20.4827 21.0521 21.0521 22.0510 22.0510 23.0563 23.0563 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 0.2500-0.5000 ( 2720 PWs) bands (ev): -51.8721 -51.8721 -42.1148 -42.1148 -24.4802 -24.4802 -21.3509 -21.3509 -21.2759 -21.2759 -16.4628 -16.4628 -8.9341 -8.9341 -8.6479 -8.6479 14.9270 14.9270 15.2216 15.2216 16.9842 16.9842 17.1805 17.1805 17.3279 17.3279 18.5896 18.5896 20.2340 20.2340 20.8317 20.8317 22.1693 22.1693 23.4305 23.4305 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 0.3750 0.3750 ( 2714 PWs) bands (ev): -51.8709 -51.8709 -42.1111 -42.1111 -24.4862 -24.4862 -21.3641 -21.3641 -21.2823 -21.2823 -16.4658 -16.4658 -8.9432 -8.9432 -8.6688 -8.6688 14.5188 14.5188 14.9916 14.9916 16.6060 16.6060 16.9258 16.9258 18.1818 18.1818 18.8704 18.8704 20.8195 20.8195 21.7018 21.7018 21.8526 21.8526 24.1239 24.1239 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 0.3750-0.5000 ( 2736 PWs) bands (ev): -51.8700 -51.8700 -42.1086 -42.1086 -24.4902 -24.4902 -21.3746 -21.3746 -21.2840 -21.2840 -16.4703 -16.4703 -8.9675 -8.9675 -8.6701 -8.6701 14.5092 14.5092 14.7836 14.7836 16.5609 16.5609 16.6231 16.6231 18.6349 18.6349 20.0005 20.0005 20.2317 20.2317 21.8186 21.8186 22.0576 22.0576 24.7549 24.7549 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 0.0000 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 ( 2704 PWs) bands (ev): -51.8691 -51.8691 -42.1060 -42.1060 -24.4942 -24.4942 -21.3853 -21.3853 -21.2860 -21.2860 -16.4736 -16.4736 -8.9870 -8.9870 -8.6727 -8.6727 14.3508 14.3508 14.6124 14.6124 16.3867 16.3867 16.4286 16.4286 19.6350 19.6350 20.4275 20.4275 20.5912 20.5912 21.2356 21.2356 22.5187 22.5187 25.3022 25.3022 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 0.9483 0.9483 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1250 0.1250 0.1250 ( 2725 PWs) bands (ev): -51.8791 -51.8791 -42.1311 -42.1311 -24.4585 -24.4585 -21.2820 -21.2820 -21.2785 -21.2785 -16.4035 -16.4035 -8.6663 -8.6663 -8.6441 -8.6441 12.8032 12.8032 15.1905 15.1905 15.2229 15.2229 17.5776 17.5776 17.6271 17.6271 18.3042 18.3042 21.5423 21.5423 21.5696 21.5696 22.2738 22.2738 24.1322 24.1323 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 = 0.1250 0.1250 0.2500 ( 2743 PWs) bands (ev): -51.8767 -51.8767 -42.1259 -42.1259 -24.4650 -24.4650 -21.3039 -21.3039 -21.2762 -21.2762 -16.4267 -16.4267 -8.7695 -8.7695 -8.6438 -8.6438 13.6276 13.6276 15.5605 15.5605 15.8042 15.8042 17.3766 17.3766 17.4379 17.4379 18.1351 18.1351 20.9780 20.9780 21.6408 21.6408 22.0553 22.0553 22.6450 22.6450 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 = 0.1250 0.1250 0.3750 ( 2744 PWs) bands (ev): -51.8744 -51.8744 -42.1207 -42.1207 -24.4716 -24.4716 -21.3270 -21.3270 -21.2723 -21.2723 -16.4502 -16.4502 -8.8774 -8.8774 -8.6348 -8.6348 14.6651 14.6651 16.0331 16.0331 16.1136 16.1136 17.2174 17.2174 17.5260 17.5260 17.9418 17.9418 20.3061 20.3061 21.0737 21.0737 21.6150 21.6150 22.6468 22.6468 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 = 0.1250 0.1250-0.5000 ( 2738 PWs) bands (ev): -51.8734 -51.8734 -42.1185 -42.1185 -24.4743 -24.4743 -21.3364 -21.3364 -21.2706 -21.2706 -16.4601 -16.4601 -8.9211 -8.9211 -8.6309 -8.6309 15.3750 15.3750 15.8195 15.8195 16.3209 16.3209 17.1002 17.1002 17.7510 17.7510 18.0198 18.0198 19.9862 19.9862 20.5504 20.5504 21.2769 21.2769 23.0741 23.0741 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 = 0.1250 0.2500 0.2500 ( 2738 PWs) bands (ev): -51.8745 -51.8745 -42.1203 -42.1203 -24.4725 -24.4725 -21.3172 -21.3172 -21.2862 -21.2862 -16.4448 -16.4448 -8.8114 -8.8114 -8.6898 -8.6898 14.2590 14.2590 15.7577 15.7577 16.4164 16.4164 17.0373 17.0373 17.2827 17.2827 17.6238 17.6238 21.3814 21.3814 21.5800 21.5800 21.8483 21.8483 22.7310 22.7310 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 = 0.1250 0.2500 0.3750 ( 2746 PWs) bands (ev): -51.8722 -51.8722 -42.1146 -42.1146 -24.4803 -24.4803 -21.3399 -21.3399 -21.2866 -21.2866 -16.4633 -16.4633 -8.8944 -8.8944 -8.6911 -8.6911 14.8543 14.8543 15.6925 15.6925 16.8184 16.8184 16.8868 16.8868 17.3226 17.3226 17.8402 17.8402 20.8559 20.8559 21.2839 21.2839 21.8128 21.8128 23.5032 23.5032 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 = 0.1250 0.2500-0.5000 ( 2734 PWs) bands (ev): -51.8712 -51.8712 -42.1123 -42.1123 -24.4834 -24.4834 -21.3499 -21.3499 -21.2860 -21.2860 -16.4711 -16.4711 -8.9319 -8.9319 -8.6874 -8.6874 15.1343 15.1343 15.5093 15.5093 16.7867 16.7867 16.8642 16.8642 17.4093 17.4093 18.5248 18.5248 20.3149 20.3149 21.1610 21.1610 21.5635 21.5635 24.3275 24.3275 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 = 0.1250 0.3750 0.3750 ( 2723 PWs) bands (ev): -51.8700 -51.8700 -42.1086 -42.1086 -24.4890 -24.4890 -21.3604 -21.3604 -21.2927 -21.2927 -16.4767 -16.4767 -8.9406 -8.9406 -8.7148 -8.7148 14.8279 14.8279 15.2771 15.2771 16.5654 16.5654 16.7909 16.7909 18.1111 18.1111 18.5510 18.5510 20.8413 20.8413 21.4342 21.4342 22.1565 22.1565 24.5548 24.5548 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 = 0.1250 0.3750-0.5000 ( 2724 PWs) bands (ev): -51.8691 -51.8691 -42.1061 -42.1061 -24.4927 -24.4927 -21.3703 -21.3703 -21.2939 -21.2939 -16.4824 -16.4824 -8.9666 -8.9666 -8.7168 -8.7168 14.7941 14.7941 15.0936 15.0936 16.5266 16.5266 16.5628 16.5628 18.5126 18.5126 19.6457 19.6457 20.2241 20.2241 21.3300 21.3300 22.3445 22.3445 25.0243 25.0243 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 0.8934 0.8934 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1250-0.5000-0.5000 ( 2724 PWs) bands (ev): -51.8682 -51.8682 -42.1035 -42.1035 -24.4966 -24.4966 -21.3802 -21.3802 -21.2957 -21.2957 -16.4872 -16.4872 -8.9877 -8.9877 -8.7214 -8.7214 14.6580 14.6580 14.9322 14.9322 16.3823 16.3823 16.3964 16.3964 19.6458 19.6458 20.0859 20.0859 20.4312 20.4312 20.5767 20.5767 22.7702 22.7702 25.9042 25.9042 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 0.8925 0.8925 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 ( 2740 PWs) bands (ev): -51.8723 -51.8723 -42.1145 -42.1145 -24.4802 -24.4802 -21.3141 -21.3141 -21.3118 -21.3118 -16.4638 -16.4638 -8.8023 -8.8023 -8.7868 -8.7868 14.9744 14.9744 16.4852 16.4852 16.5519 16.5519 16.7490 16.7490 16.9034 16.9034 16.9292 16.9292 21.6506 21.6506 21.7151 21.7151 22.7224 22.7224 22.9473 22.9473 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 = 0.2500 0.2500 0.3750 ( 2730 PWs) bands (ev): -51.8700 -51.8700 -42.1086 -42.1086 -24.4879 -24.4879 -21.3395 -21.3395 -21.3085 -21.3085 -16.4831 -16.4831 -8.8945 -8.8945 -8.7788 -8.7788 15.4163 15.4163 16.2091 16.2091 16.6028 16.6028 16.7086 16.7086 17.0123 17.0123 17.6384 17.6384 21.0853 21.0853 21.3482 21.3482 22.2543 22.2543 23.9535 23.9535 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 = 0.2500 0.2500-0.5000 ( 2716 PWs) bands (ev): -51.8691 -51.8691 -42.1062 -42.1062 -24.4910 -24.4910 -21.3503 -21.3503 -21.3066 -21.3066 -16.4912 -16.4912 -8.9347 -8.9347 -8.7723 -8.7723 15.4301 15.4301 16.0001 16.0001 16.6363 16.6363 16.6664 16.6664 17.2778 17.2778 18.4713 18.4713 20.2761 20.2761 21.1581 21.1581 22.1141 22.1141 24.6620 24.6620 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 = 0.2500 0.3750 0.3750 ( 2732 PWs) bands (ev): -51.8679 -51.8679 -42.1026 -42.1026 -24.4957 -24.4957 -21.3517 -21.3517 -21.3175 -21.3175 -16.5033 -16.5033 -8.9344 -8.9344 -8.8232 -8.8232 15.5167 15.5167 16.0133 16.0133 16.4969 16.4969 16.7084 16.7084 17.8020 17.8020 17.9284 17.9284 20.8483 20.8483 20.9076 20.9076 23.0520 23.0520 24.3983 24.3983 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 = 0.2500 0.3750-0.5000 ( 2732 PWs) bands (ev): -51.8670 -51.8670 -42.1002 -42.1002 -24.4990 -24.4990 -21.3605 -21.3605 -21.3174 -21.3174 -16.5118 -16.5118 -8.9652 -8.9652 -8.8263 -8.8263 15.4450 15.4450 15.8890 15.8890 16.4855 16.4855 16.5863 16.5863 18.0861 18.0861 18.9087 18.9087 20.1069 20.1069 20.8003 20.8003 23.1950 23.1950 25.0766 25.0766 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 = 0.2500-0.5000-0.5000 ( 2720 PWs) bands (ev): -51.8661 -51.8661 -42.0976 -42.0976 -24.5022 -24.5022 -21.3678 -21.3678 -21.3185 -21.3185 -16.5204 -16.5204 -8.9895 -8.9895 -8.8361 -8.8361 15.4169 15.4169 15.8277 15.8277 16.3586 16.3586 16.4189 16.4189 19.1110 19.1110 19.3743 19.3743 19.6771 19.6771 20.3922 20.3922 23.5597 23.5597 27.1639 27.1639 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 0.4543 0.4543 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3750 0.3750 0.3750 ( 2734 PWs) bands (ev): -51.8657 -51.8657 -42.0967 -42.0967 -24.5025 -24.5025 -21.3453 -21.3453 -21.3395 -21.3395 -16.5302 -16.5302 -8.9312 -8.9312 -8.9251 -8.9251 15.8519 15.8519 16.4043 16.4043 16.6117 16.6117 17.3627 17.3627 17.5443 17.5443 17.5746 17.5746 20.4917 20.4917 20.5318 20.5318 24.3416 24.3416 24.4856 24.4856 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 = 0.3750 0.3750-0.5000 ( 2734 PWs) bands (ev): -51.8649 -51.8649 -42.0942 -42.0942 -24.5054 -24.5054 -21.3528 -21.3528 -21.3383 -21.3383 -16.5415 -16.5415 -8.9708 -8.9708 -8.9254 -8.9254 15.9471 15.9471 16.3161 16.3161 16.5940 16.5940 17.3274 17.3274 17.5716 17.5716 18.3879 18.3879 19.9432 19.9432 20.3958 20.3958 24.4426 24.4426 25.3213 25.3213 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 = 0.3750-0.5000-0.5000 ( 2740 PWs) bands (ev): -51.8640 -51.8640 -42.0917 -42.0917 -24.5081 -24.5081 -21.3555 -21.3555 -21.3410 -21.3410 -16.5538 -16.5538 -8.9914 -8.9914 -8.9472 -8.9472 16.1186 16.1186 16.4825 16.4825 16.5606 16.5606 17.0792 17.0792 18.2731 18.2731 18.3379 18.3379 19.7057 19.7057 20.1049 20.1049 24.9148 24.9148 25.9703 25.9703 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 0.0923 0.0923 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.5000-0.5000-0.5000 ( 2800 PWs) bands (ev): -51.8631 -51.8631 -42.0894 -42.0894 -24.5108 -24.5108 -21.3505 -21.3505 -21.3505 -21.3505 -16.5679 -16.5679 -8.9922 -8.9922 -8.9922 -8.9922 16.2728 16.2728 16.7228 16.7228 16.7228 16.7228 17.8291 17.8291 17.9181 17.9181 17.9181 17.9181 19.7181 19.7181 19.7181 19.7181 26.0068 26.0068 26.0069 26.0069 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 0.0392 0.0392 0.0392 0.0392 0.0000 0.0000 0.0000 0.0000 the Fermi energy is 19.6746 ev ! total energy = -313.62188703 Ry Harris-Foulkes estimate = -313.62188703 Ry estimated scf accuracy < 6.4E-09 Ry The total energy is the sum of the following terms: one-electron contribution = -61.45419049 Ry hartree contribution = 46.43382096 Ry xc contribution = -61.84797542 Ry ewald contribution = -236.75347523 Ry smearing contrib. (-TS) = -0.00006685 Ry convergence has been achieved in 10 iterations Writing output data file HfRu.save init_run : 0.48s CPU 0.54s WALL ( 1 calls) electrons : 14.29s CPU 14.70s WALL ( 1 calls) Called by init_run: wfcinit : 0.39s CPU 0.42s WALL ( 1 calls) potinit : 0.00s CPU 0.01s WALL ( 1 calls) Called by electrons: c_bands : 12.26s CPU 12.57s WALL ( 10 calls) sum_band : 1.77s CPU 1.82s WALL ( 10 calls) v_of_rho : 0.01s CPU 0.01s WALL ( 11 calls) v_h : 0.00s CPU 0.00s WALL ( 11 calls) v_xc : 0.00s CPU 0.01s WALL ( 11 calls) newd : 0.28s CPU 0.27s WALL ( 11 calls) mix_rho : 0.00s CPU 0.01s WALL ( 10 calls) Called by c_bands: init_us_2 : 0.04s CPU 0.04s WALL ( 735 calls) cegterg : 11.76s CPU 11.88s WALL ( 350 calls) Called by sum_band: sum_band:bec : 0.37s CPU 0.35s WALL ( 350 calls) addusdens : 0.07s CPU 0.08s WALL ( 10 calls) Called by *egterg: h_psi : 6.62s CPU 6.92s WALL ( 1336 calls) s_psi : 0.21s CPU 0.21s WALL ( 1336 calls) g_psi : 0.02s CPU 0.02s WALL ( 951 calls) cdiaghg : 4.34s CPU 4.10s WALL ( 1301 calls) cegterg:over : 0.24s CPU 0.32s WALL ( 951 calls) cegterg:upda : 0.22s CPU 0.24s WALL ( 951 calls) cegterg:last : 0.12s CPU 0.11s WALL ( 350 calls) cdiaghg:chol : 0.22s CPU 0.22s WALL ( 1301 calls) cdiaghg:inve : 0.07s CPU 0.09s WALL ( 1301 calls) cdiaghg:para : 0.24s CPU 0.26s WALL ( 2602 calls) Called by h_psi: h_psi:vloc : 5.81s CPU 6.11s WALL ( 1336 calls) h_psi:vnl : 0.80s CPU 0.80s WALL ( 1336 calls) add_vuspsi : 0.47s CPU 0.43s WALL ( 1336 calls) General routines calbec : 0.46s CPU 0.50s WALL ( 1686 calls) fft : 0.02s CPU 0.02s WALL ( 205 calls) fftw : 6.70s CPU 6.97s WALL ( 155352 calls) Parallel routines fft_scatter : 3.63s CPU 3.68s WALL ( 155557 calls) PWSCF : 16.73s CPU 18.35s WALL This run was terminated on: 18:56:54 5Jan2017 =------------------------------------------------------------------------------= JOB DONE. =------------------------------------------------------------------------------=