Program PWSCF v.5.3.0 (svn rev. 11974) starts on 5Jan2017 at 19:29:11 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 22 18 5 474 342 59 Max 23 19 6 479 353 64 Sum 797 665 213 17077 12557 2205 bravais-lattice index = 14 lattice parameter (alat) = 6.1208 a.u. unit-cell volume = 229.3134 (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 = 55.0000 Ry charge density cutoff = 270.0000 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)= 6.120822 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 Os read from file: /users/gautes/Pseudo/Os.rel-pbe-spn-rrkjus_psl.1.0.0.UPF MD5 check sum: 1bcb72221b6b17e70f20dab4cda9aff7 Pseudo is Ultrasoft + core correction, Zval = 16.0 Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9656 Using radial grid of 1275 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 Hf 12.00 178.49000 Hf( 1.00) Os 16.00 190.23000 Os( 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: 17077 G-vectors FFT dimensions: ( 36, 36, 36) Smooth grid: 12557 G-vectors FFT dimensions: ( 30, 30, 30) Largest allocated arrays est. size (Mb) dimensions Kohn-Sham Wavefunctions 0.05 Mb ( 92, 36) NL pseudopotentials 0.05 Mb ( 46, 68) Each V/rho on FFT grid 0.02 Mb ( 1296) Each G-vector array 0.00 Mb ( 476) G-vector shells 0.00 Mb ( 138) Largest temporary arrays est. size (Mb) dimensions Auxiliary wavefunctions 0.20 Mb ( 92, 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 27.99793, renormalised to 28.00000 Starting wfc are 40 randomized atomic wfcs total cpu time spent up to now is 2.6 secs per-process dynamical memory: 21.3 Mb Self-consistent Calculation iteration # 1 ecut= 55.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.00E-02, avg # of iterations = 2.4 Threshold (ethr) on eigenvalues was too large: Diagonalizing with lowered threshold Davidson diagonalization with overlap ethr = 2.25E-04, avg # of iterations = 2.4 total cpu time spent up to now is 5.0 secs total energy = -325.08414030 Ry Harris-Foulkes estimate = -325.11911877 Ry estimated scf accuracy < 0.06589351 Ry iteration # 2 ecut= 55.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.35E-04, avg # of iterations = 2.5 total cpu time spent up to now is 6.3 secs total energy = -325.08644816 Ry Harris-Foulkes estimate = -325.09990729 Ry estimated scf accuracy < 0.02087006 Ry iteration # 3 ecut= 55.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 7.45E-05, avg # of iterations = 3.2 total cpu time spent up to now is 7.8 secs total energy = -325.08873928 Ry Harris-Foulkes estimate = -325.10496096 Ry estimated scf accuracy < 0.04895363 Ry iteration # 4 ecut= 55.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 7.45E-05, avg # of iterations = 2.7 total cpu time spent up to now is 9.0 secs total energy = -325.09621337 Ry Harris-Foulkes estimate = -325.09624046 Ry estimated scf accuracy < 0.00017433 Ry iteration # 5 ecut= 55.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 6.23E-07, avg # of iterations = 3.6 total cpu time spent up to now is 10.6 secs total energy = -325.09625741 Ry Harris-Foulkes estimate = -325.09625901 Ry estimated scf accuracy < 0.00000514 Ry iteration # 6 ecut= 55.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.83E-08, avg # of iterations = 2.5 total cpu time spent up to now is 11.8 secs total energy = -325.09625818 Ry Harris-Foulkes estimate = -325.09625819 Ry estimated scf accuracy < 0.00000009 Ry iteration # 7 ecut= 55.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.31E-10, avg # of iterations = 3.1 total cpu time spent up to now is 13.2 secs End of self-consistent calculation k = 0.0000 0.0000 0.0000 ( 1575 PWs) bands (ev): -65.4038 -65.4038 -41.0901 -41.0901 -33.7919 -33.7919 -21.6069 -21.6069 -21.6069 -21.6069 -15.3544 -15.3544 -7.5749 -7.5749 -7.5749 -7.5749 11.4656 11.4656 15.1174 15.1174 15.1174 15.1174 18.6639 18.6639 18.6639 18.6639 19.2686 19.2686 23.0676 23.0676 23.0676 23.0676 26.4055 26.4055 26.4055 26.4055 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 ( 1575 PWs) bands (ev): -65.4034 -65.4034 -41.0880 -41.0880 -33.7933 -33.7933 -21.6167 -21.6167 -21.6046 -21.6046 -15.3649 -15.3649 -7.6283 -7.6283 -7.5742 -7.5742 11.8223 11.8223 15.2765 15.2765 15.3731 15.3731 18.6006 18.6006 18.7066 18.7066 19.2793 19.2793 22.5884 22.5884 23.1939 23.1939 24.5607 24.5607 25.3435 25.3435 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 ( 1582 PWs) bands (ev): -65.4025 -65.4025 -41.0830 -41.0830 -33.7965 -33.7965 -21.6404 -21.6404 -21.5991 -21.5991 -15.3904 -15.3904 -7.7536 -7.7536 -7.5726 -7.5726 12.8184 12.8184 15.7292 15.7292 15.9709 15.9709 18.4638 18.4638 18.7620 18.7620 19.4098 19.4098 21.4558 21.4558 22.8332 22.8332 23.2825 23.2825 23.6767 23.6767 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 ( 1578 PWs) bands (ev): -65.4015 -65.4015 -41.0781 -41.0781 -33.7998 -33.7998 -21.6638 -21.6638 -21.5936 -21.5936 -15.4163 -15.4163 -7.8738 -7.8738 -7.5710 -7.5710 14.2271 14.2271 16.3459 16.3459 16.3590 16.3590 18.3347 18.3347 18.8043 18.8043 19.6590 19.6590 20.2365 20.2365 21.8269 21.8269 22.2691 22.2691 22.5100 22.5100 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 ( 1542 PWs) bands (ev): -65.4011 -65.4011 -41.0760 -41.0760 -33.8011 -33.8011 -21.6733 -21.6733 -21.5911 -21.5911 -15.4270 -15.4270 -7.9221 -7.9221 -7.5701 -7.5701 15.3875 15.3875 15.9634 15.9634 16.7401 16.7401 18.2760 18.2760 18.8627 18.8627 19.5502 19.5502 19.8449 19.8449 21.5968 21.5968 21.5993 21.5993 22.0830 22.0830 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 ( 1582 PWs) bands (ev): -65.4030 -65.4030 -41.0859 -41.0859 -33.7947 -33.7947 -21.6214 -21.6214 -21.6085 -21.6085 -15.3742 -15.3742 -7.6540 -7.6540 -7.5970 -7.5970 12.1576 12.1576 15.4571 15.4571 15.5939 15.5939 18.4622 18.4622 18.6281 18.6281 19.3796 19.3796 22.5723 22.5723 23.0554 23.0554 23.5215 23.5215 24.3405 24.3405 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 ( 1579 PWs) bands (ev): -65.4021 -65.4021 -41.0807 -41.0807 -33.7982 -33.7982 -21.6441 -21.6441 -21.6060 -21.6060 -15.3969 -15.3969 -7.7630 -7.7630 -7.6013 -7.6013 13.0828 13.0828 15.8457 15.8457 16.1990 16.1990 18.2612 18.2612 18.4535 18.4535 19.4568 19.4568 21.7573 21.7573 22.2717 22.2717 23.1428 23.1428 23.3646 23.3646 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 ( 1579 PWs) bands (ev): -65.4012 -65.4012 -41.0756 -41.0756 -33.8017 -33.8017 -21.6684 -21.6684 -21.6017 -21.6017 -15.4201 -15.4201 -7.8757 -7.8757 -7.5973 -7.5973 14.3575 14.3575 16.2070 16.2070 16.6631 16.6631 18.1238 18.1238 18.4614 18.4614 19.2698 19.2698 20.7834 20.7834 21.5617 21.5617 22.7230 22.7230 23.0071 23.0071 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 ( 1584 PWs) bands (ev): -65.4008 -65.4008 -41.0734 -41.0734 -33.8032 -33.8032 -21.6785 -21.6785 -21.5999 -21.5999 -15.4298 -15.4298 -7.9216 -7.9216 -7.5954 -7.5954 15.3908 15.3908 15.8641 15.8641 16.8505 16.8505 18.1316 18.1316 18.5942 18.5942 19.0499 19.0499 20.4204 20.4204 21.2815 21.2815 22.3872 22.3872 22.9142 22.9142 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 0.9672 0.9672 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.2500 0.2500 ( 1582 PWs) bands (ev): -65.4012 -65.4012 -41.0751 -41.0751 -33.8023 -33.8023 -21.6612 -21.6612 -21.6144 -21.6144 -15.4130 -15.4130 -7.8154 -7.8154 -7.6381 -7.6381 13.7610 13.7610 15.9370 15.9370 16.9175 16.9175 17.8954 17.8954 18.1236 18.1236 19.1053 19.1053 21.4637 21.4637 22.3305 22.3305 23.0610 23.0610 23.3631 23.3631 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 ( 1568 PWs) bands (ev): -65.4002 -65.4002 -41.0695 -41.0695 -33.8064 -33.8064 -21.6850 -21.6850 -21.6157 -21.6157 -15.4294 -15.4294 -7.8964 -7.8964 -7.6423 -7.6423 14.5588 14.5588 15.7899 15.7899 17.4817 17.4817 17.6984 17.6984 18.2792 18.2792 18.7261 18.7261 21.2110 21.2110 22.1558 22.1558 23.0673 23.0673 24.0443 24.0443 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 ( 1578 PWs) bands (ev): -65.3999 -65.3999 -41.0672 -41.0672 -33.8081 -33.8081 -21.6956 -21.6956 -21.6155 -21.6155 -15.4364 -15.4364 -7.9330 -7.9330 -7.6401 -7.6401 15.1092 15.1092 15.4478 15.4478 17.4923 17.4923 17.8015 17.8015 18.1183 18.1183 19.1895 19.1895 21.0665 21.0665 21.9180 21.9180 22.9359 22.9359 24.5758 24.5758 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 ( 1600 PWs) bands (ev): -65.3994 -65.3994 -41.0635 -41.0635 -33.8112 -33.8112 -21.7082 -21.7082 -21.6231 -21.6231 -15.4394 -15.4394 -7.9419 -7.9419 -7.6595 -7.6595 14.6520 14.6520 15.2912 15.2912 17.2582 17.2582 17.6609 17.6609 18.8954 18.8954 19.2367 19.2367 21.5964 21.5964 22.6105 22.6105 23.0881 23.0881 25.3245 25.3245 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 ( 1592 PWs) bands (ev): -65.3990 -65.3990 -41.0610 -41.0610 -33.8131 -33.8131 -21.7189 -21.7189 -21.6248 -21.6248 -15.4436 -15.4436 -7.9662 -7.9662 -7.6601 -7.6601 14.7221 14.7221 15.0218 15.0218 17.1536 17.1536 17.3993 17.3993 19.2828 19.2828 20.4490 20.4490 21.0989 21.0989 22.5463 22.5463 23.2771 23.2771 26.1190 26.1190 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 0.7827 0.7827 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000-0.5000-0.5000 ( 1596 PWs) bands (ev): -65.3986 -65.3986 -41.0584 -41.0584 -33.8151 -33.8151 -21.7298 -21.7298 -21.6273 -21.6273 -15.4467 -15.4467 -7.9857 -7.9857 -7.6617 -7.6617 14.5614 14.5614 14.8579 14.8579 16.9664 16.9664 17.1923 17.1923 20.9733 20.9733 21.1427 21.1427 21.1889 21.1889 21.1946 21.1946 23.8476 23.8476 26.5495 26.5495 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1250 0.1250 0.1250 ( 1581 PWs) bands (ev): -65.4027 -65.4027 -41.0837 -41.0837 -33.7963 -33.7963 -21.6213 -21.6213 -21.6176 -21.6176 -15.3827 -15.3827 -7.6623 -7.6623 -7.6338 -7.6338 12.4800 12.4800 15.7017 15.7017 15.7429 15.7429 18.3529 18.3529 18.4484 18.4484 19.3672 19.3672 22.7231 22.7231 22.7266 22.7266 22.8915 22.8915 24.9494 24.9494 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 ( 1573 PWs) bands (ev): -65.4017 -65.4017 -41.0784 -41.0784 -33.7999 -33.7999 -21.6455 -21.6455 -21.6150 -21.6150 -15.4037 -15.4037 -7.7659 -7.7659 -7.6361 -7.6361 13.3602 13.3602 16.0770 16.0770 16.3174 16.3174 18.1019 18.1019 18.2204 18.2204 19.0689 19.0689 22.0637 22.0637 22.4158 22.4158 23.1487 23.1487 23.4961 23.4961 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 ( 1585 PWs) bands (ev): -65.4008 -65.4008 -41.0731 -41.0731 -33.8036 -33.8036 -21.6712 -21.6712 -21.6109 -21.6109 -15.4250 -15.4250 -7.8757 -7.8757 -7.6281 -7.6281 14.5427 14.5427 16.4660 16.4660 16.5517 16.5517 17.8913 17.8913 18.2980 18.2980 18.8294 18.8294 21.3045 21.3045 21.9550 21.9550 22.4124 22.4124 23.5735 23.5735 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 ( 1580 PWs) bands (ev): -65.4004 -65.4004 -41.0709 -41.0709 -33.8052 -33.8052 -21.6818 -21.6818 -21.6092 -21.6092 -15.4340 -15.4340 -7.9201 -7.9201 -7.6246 -7.6246 15.5109 15.5109 15.8963 15.8963 16.8152 16.8152 17.7990 17.7990 18.6050 18.6050 18.7958 18.7958 20.9303 20.9303 21.4418 21.4418 22.0499 22.0499 23.9902 23.9902 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 ( 1584 PWs) bands (ev): -65.4008 -65.4008 -41.0727 -41.0727 -33.8041 -33.8041 -21.6594 -21.6594 -21.6264 -21.6264 -15.4203 -15.4203 -7.8086 -7.8086 -7.6821 -7.6821 14.0676 14.0676 16.2452 16.2452 16.9514 16.9514 17.7522 17.7522 17.8951 17.8951 18.4486 18.4486 22.3172 22.3172 22.5610 22.5610 23.0410 23.0410 23.6455 23.6455 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 ( 1576 PWs) bands (ev): -65.3999 -65.3999 -41.0671 -41.0671 -33.8082 -33.8082 -21.6837 -21.6837 -21.6269 -21.6269 -15.4372 -15.4372 -7.8920 -7.8920 -7.6834 -7.6834 14.8652 14.8652 16.0614 16.0614 17.2797 17.2797 17.5698 17.5698 18.0695 18.0695 18.4794 18.4794 21.6885 21.6885 22.3850 22.3850 22.8447 22.8447 24.5595 24.5595 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 ( 1576 PWs) bands (ev): -65.3995 -65.3995 -41.0647 -41.0647 -33.8099 -33.8099 -21.6947 -21.6947 -21.6262 -21.6262 -15.4444 -15.4444 -7.9298 -7.9298 -7.6796 -7.6796 15.3964 15.3964 15.6693 15.6693 17.2579 17.2579 17.5790 17.5790 18.1034 18.1034 19.1114 19.1114 21.1961 21.1961 22.2483 22.2483 22.4712 22.4712 25.4347 25.4347 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 ( 1583 PWs) bands (ev): -65.3990 -65.3990 -41.0611 -41.0611 -33.8128 -33.8128 -21.7048 -21.7048 -21.6342 -21.6342 -15.4499 -15.4499 -7.9381 -7.9381 -7.7056 -7.7056 15.0076 15.0076 15.5654 15.5654 17.2050 17.2050 17.5027 17.5027 18.7559 18.7559 18.9776 18.9776 21.7017 21.7017 22.4379 22.4379 23.3470 23.3470 25.7522 25.7522 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 ( 1584 PWs) bands (ev): -65.3986 -65.3986 -41.0586 -41.0586 -33.8147 -33.8147 -21.7151 -21.7151 -21.6356 -21.6356 -15.4553 -15.4553 -7.9641 -7.9641 -7.7069 -7.7069 15.0661 15.0661 15.3161 15.3161 17.1131 17.1131 17.3199 17.3199 19.1113 19.1113 20.1010 20.1010 21.1575 21.1575 22.2375 22.2375 23.5538 23.5538 26.2096 26.2096 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 = 0.1250-0.5000-0.5000 ( 1584 PWs) bands (ev): -65.3982 -65.3982 -41.0560 -41.0560 -33.8166 -33.8166 -21.7252 -21.7252 -21.6377 -21.6377 -15.4599 -15.4599 -7.9852 -7.9852 -7.7105 -7.7105 14.9219 14.9219 15.1719 15.1719 16.9569 16.9569 17.1494 17.1494 20.5998 20.5998 20.7292 20.7292 21.0102 21.0102 21.2744 21.2744 24.0871 24.0871 26.6545 26.6545 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 0.0001 0.0001 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 ( 1589 PWs) bands (ev): -65.3999 -65.3999 -41.0670 -41.0670 -33.8083 -33.8083 -21.6556 -21.6556 -21.6546 -21.6546 -15.4381 -15.4381 -7.8018 -7.8018 -7.7760 -7.7760 14.8452 14.8452 16.8893 16.8893 17.0531 17.0531 17.2681 17.2681 17.6949 17.6949 17.7002 17.7002 22.7535 22.7535 22.8369 22.8369 23.8039 23.8039 24.0204 24.0204 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 ( 1578 PWs) bands (ev): -65.3990 -65.3990 -41.0612 -41.0612 -33.8125 -33.8125 -21.6837 -21.6837 -21.6507 -21.6507 -15.4563 -15.4563 -7.8901 -7.8901 -7.7711 -7.7711 15.5812 15.5812 16.4261 16.4261 17.0964 17.0964 17.3975 17.3975 17.6731 17.6731 18.2724 18.2724 22.0785 22.0785 22.4388 22.4388 23.3780 23.3780 25.0656 25.0656 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 ( 1568 PWs) bands (ev): -65.3986 -65.3986 -41.0588 -41.0588 -33.8142 -33.8142 -21.6954 -21.6954 -21.6489 -21.6489 -15.4639 -15.4639 -7.9303 -7.9303 -7.7643 -7.7643 15.8636 15.8636 16.0833 16.0833 17.1326 17.1326 17.3696 17.3696 17.8728 17.8728 19.0055 19.0055 21.2750 21.2750 22.2071 22.2071 23.2271 23.2271 25.8674 25.8674 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 ( 1573 PWs) bands (ev): -65.3980 -65.3980 -41.0553 -41.0553 -33.8167 -33.8167 -21.6967 -21.6967 -21.6611 -21.6611 -15.4756 -15.4756 -7.9290 -7.9290 -7.8145 -7.8145 15.9615 15.9615 16.1623 16.1623 17.1480 17.1480 17.3375 17.3375 18.1667 18.1667 18.5971 18.5971 21.8499 21.8499 22.1060 22.1060 24.2200 24.2200 25.5212 25.5212 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 ( 1572 PWs) bands (ev): -65.3977 -65.3977 -41.0528 -41.0528 -33.8185 -33.8185 -21.7061 -21.7061 -21.6614 -21.6614 -15.4837 -15.4837 -7.9598 -7.9598 -7.8169 -7.8169 15.9220 15.9220 16.0678 16.0678 17.1181 17.1181 17.2338 17.2338 18.5759 18.5759 19.3887 19.3887 21.2243 21.2243 21.9209 21.9209 24.3777 24.3777 26.2027 26.2027 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500-0.5000-0.5000 ( 1596 PWs) bands (ev): -65.3973 -65.3973 -41.0503 -41.0503 -33.8203 -33.8203 -21.7142 -21.7142 -21.6630 -21.6630 -15.4921 -15.4921 -7.9842 -7.9842 -7.8258 -7.8258 15.9283 15.9283 15.9652 15.9652 16.9974 16.9974 17.0810 17.0810 19.5624 19.5624 19.8253 19.8253 21.0554 21.0554 21.3979 21.3979 24.8225 24.8225 26.7469 26.7469 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 0.3750 ( 1586 PWs) bands (ev): -65.3972 -65.3972 -41.0495 -41.0495 -33.8208 -33.8208 -21.6906 -21.6906 -21.6860 -21.6860 -15.5016 -15.5016 -7.9209 -7.9209 -7.9191 -7.9191 16.3825 16.3825 17.0193 17.0193 17.1755 17.1755 17.4432 17.4432 18.0259 18.0259 18.3164 18.3164 21.6395 21.6395 21.8685 21.8685 25.5066 25.5066 25.5344 25.5344 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 ( 1578 PWs) bands (ev): -65.3968 -65.3968 -41.0470 -41.0470 -33.8224 -33.8224 -21.6996 -21.6996 -21.6846 -21.6846 -15.5125 -15.5125 -7.9628 -7.9628 -7.9162 -7.9162 16.5218 16.5218 16.8032 16.8032 17.1843 17.1843 17.8535 17.8535 17.9415 17.9415 18.9127 18.9127 21.2201 21.2201 21.6815 21.6815 25.5456 25.5456 26.3000 26.3000 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 ( 1588 PWs) bands (ev): -65.3964 -65.3964 -41.0446 -41.0446 -33.8240 -33.8240 -21.7030 -21.7030 -21.6881 -21.6881 -15.5245 -15.5245 -7.9830 -7.9830 -7.9373 -7.9373 16.8064 16.8064 16.9778 16.9778 17.0940 17.0940 17.5068 17.5068 18.6426 18.6426 19.0152 19.0152 21.1119 21.1119 21.3813 21.3813 25.5084 25.5085 26.0196 26.0196 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 ( 1568 PWs) bands (ev): -65.3960 -65.3960 -41.0423 -41.0423 -33.8255 -33.8255 -21.6983 -21.6983 -21.6983 -21.6983 -15.5379 -15.5379 -7.9825 -7.9825 -7.9825 -7.9825 17.0620 17.0620 17.2512 17.2512 17.2512 17.2512 17.8638 17.8638 18.6722 18.6722 18.6722 18.6722 21.1385 21.1385 21.1385 21.1385 24.5144 24.5144 26.8949 26.8949 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 20.4665 ev ! total energy = -325.09625821 Ry Harris-Foulkes estimate = -325.09625822 Ry estimated scf accuracy < 3.6E-09 Ry The total energy is the sum of the following terms: one-electron contribution = -49.49414556 Ry hartree contribution = 40.02956959 Ry xc contribution = -79.90150039 Ry ewald contribution = -235.73015055 Ry smearing contrib. (-TS) = -0.00003131 Ry convergence has been achieved in 7 iterations Writing output data file HfOs.save init_run : 0.48s CPU 0.53s WALL ( 1 calls) electrons : 10.30s CPU 10.62s WALL ( 1 calls) Called by init_run: wfcinit : 0.34s CPU 0.37s WALL ( 1 calls) potinit : 0.01s CPU 0.01s WALL ( 1 calls) Called by electrons: c_bands : 8.56s CPU 8.79s WALL ( 8 calls) sum_band : 1.52s CPU 1.57s WALL ( 8 calls) v_of_rho : 0.00s CPU 0.01s WALL ( 8 calls) v_h : 0.00s CPU 0.00s WALL ( 8 calls) v_xc : 0.00s CPU 0.01s WALL ( 8 calls) newd : 0.22s CPU 0.23s WALL ( 8 calls) mix_rho : 0.00s CPU 0.01s WALL ( 8 calls) Called by c_bands: init_us_2 : 0.02s CPU 0.02s WALL ( 595 calls) cegterg : 8.32s CPU 8.46s WALL ( 280 calls) Called by sum_band: sum_band:bec : 0.52s CPU 0.56s WALL ( 280 calls) addusdens : 0.08s CPU 0.09s WALL ( 8 calls) Called by *egterg: h_psi : 4.54s CPU 4.64s WALL ( 1103 calls) s_psi : 0.22s CPU 0.23s WALL ( 1103 calls) g_psi : 0.01s CPU 0.01s WALL ( 788 calls) cdiaghg : 3.20s CPU 3.25s WALL ( 1033 calls) cegterg:over : 0.20s CPU 0.21s WALL ( 788 calls) cegterg:upda : 0.11s CPU 0.15s WALL ( 788 calls) cegterg:last : 0.09s CPU 0.07s WALL ( 280 calls) cdiaghg:chol : 0.16s CPU 0.17s WALL ( 1033 calls) cdiaghg:inve : 0.06s CPU 0.07s WALL ( 1033 calls) cdiaghg:para : 0.24s CPU 0.21s WALL ( 2066 calls) Called by h_psi: h_psi:vloc : 3.94s CPU 4.06s WALL ( 1103 calls) h_psi:vnl : 0.60s CPU 0.57s WALL ( 1103 calls) add_vuspsi : 0.32s CPU 0.31s WALL ( 1103 calls) General routines calbec : 0.36s CPU 0.34s WALL ( 1383 calls) fft : 0.03s CPU 0.02s WALL ( 242 calls) ffts : 0.01s CPU 0.00s WALL ( 64 calls) fftw : 4.52s CPU 4.62s WALL ( 126072 calls) interpolate : 0.02s CPU 0.01s WALL ( 64 calls) Parallel routines fft_scatter : 2.36s CPU 2.51s WALL ( 126378 calls) PWSCF : 13.44s CPU 14.76s WALL This run was terminated on: 19:29:26 5Jan2017 =------------------------------------------------------------------------------= JOB DONE. =------------------------------------------------------------------------------=