Program PWSCF v.5.3.0 (svn rev. 11974) starts on 5Jan2017 at 17:35:35 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 41 41 12 1228 1187 185 Max 43 42 14 1234 1206 190 Sum 1513 1481 437 44299 43003 6763 bravais-lattice index = 14 lattice parameter (alat) = 7.6345 a.u. unit-cell volume = 444.9801 (a.u.)^3 number of atoms/cell = 5 number of atomic types = 3 number of electrons = 56.00 number of Kohn-Sham states= 68 kinetic-energy cutoff = 80.0000 Ry charge density cutoff = 327.0000 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)= 7.634493 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 Zr read from file: /users/gautes/Pseudo/Zr.rel-pbe-n-nc.UPF MD5 check sum: 453101d5cee66cf3691e2371f73c5d7d Pseudo is Norm-conserving + core correction, Zval = 4.0 Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9656 Using radial grid of 1225 points, 4 beta functions with: l(1) = 1 l(2) = 1 l(3) = 2 l(4) = 2 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 PseudoPot. # 3 for C read from file: /users/gautes/Pseudo/C.rel-pbe-n-rrkjus_psl.1.0.0.UPF MD5 check sum: de79cff2a1a990998107dfc0a7a38bf3 Pseudo is Ultrasoft + core correction, Zval = 4.0 Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9656 Using radial grid of 1073 points, 6 beta functions with: l(1) = 0 l(2) = 0 l(3) = 1 l(4) = 1 l(5) = 1 l(6) = 1 Q(r) pseudized with 0 coefficients atomic species valence mass pseudopotential Zr 4.00 91.22400 Zr( 1.00) Ru 16.00 101.07000 Ru( 1.00) C 4.00 12.01070 C( 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= 20 Fermi-Dirac smearing, width (Ry)= 0.0010 cart. coord. in units 2pi/alat k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0046296 k( 2) = ( 0.0000000 0.0000000 0.1666667), wk = 0.0277778 k( 3) = ( 0.0000000 0.0000000 0.3333333), wk = 0.0277778 k( 4) = ( 0.0000000 0.0000000 -0.5000000), wk = 0.0138889 k( 5) = ( 0.0000000 0.1666667 0.1666667), wk = 0.0555556 k( 6) = ( 0.0000000 0.1666667 0.3333333), wk = 0.1111111 k( 7) = ( 0.0000000 0.1666667 -0.5000000), wk = 0.0555556 k( 8) = ( 0.0000000 0.3333333 0.3333333), wk = 0.0555556 k( 9) = ( 0.0000000 0.3333333 -0.5000000), wk = 0.0555556 k( 10) = ( 0.0000000 -0.5000000 -0.5000000), wk = 0.0138889 k( 11) = ( 0.1666667 0.1666667 0.1666667), wk = 0.0370370 k( 12) = ( 0.1666667 0.1666667 0.3333333), wk = 0.1111111 k( 13) = ( 0.1666667 0.1666667 -0.5000000), wk = 0.0555556 k( 14) = ( 0.1666667 0.3333333 0.3333333), wk = 0.1111111 k( 15) = ( 0.1666667 0.3333333 -0.5000000), wk = 0.1111111 k( 16) = ( 0.1666667 -0.5000000 -0.5000000), wk = 0.0277778 k( 17) = ( 0.3333333 0.3333333 0.3333333), wk = 0.0370370 k( 18) = ( 0.3333333 0.3333333 -0.5000000), wk = 0.0555556 k( 19) = ( 0.3333333 -0.5000000 -0.5000000), wk = 0.0277778 k( 20) = ( -0.5000000 -0.5000000 -0.5000000), wk = 0.0046296 cryst. coord. k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0046296 k( 2) = ( 0.0000000 0.0000000 0.1666667), wk = 0.0277778 k( 3) = ( 0.0000000 0.0000000 0.3333333), wk = 0.0277778 k( 4) = ( 0.0000000 0.0000000 -0.5000000), wk = 0.0138889 k( 5) = ( 0.0000000 0.1666667 0.1666667), wk = 0.0555556 k( 6) = ( 0.0000000 0.1666667 0.3333333), wk = 0.1111111 k( 7) = ( 0.0000000 0.1666667 -0.5000000), wk = 0.0555556 k( 8) = ( 0.0000000 0.3333333 0.3333333), wk = 0.0555556 k( 9) = ( 0.0000000 0.3333333 -0.5000000), wk = 0.0555556 k( 10) = ( 0.0000000 -0.5000000 -0.5000000), wk = 0.0138889 k( 11) = ( 0.1666667 0.1666667 0.1666667), wk = 0.0370370 k( 12) = ( 0.1666667 0.1666667 0.3333333), wk = 0.1111111 k( 13) = ( 0.1666667 0.1666667 -0.5000000), wk = 0.0555556 k( 14) = ( 0.1666667 0.3333333 0.3333333), wk = 0.1111111 k( 15) = ( 0.1666667 0.3333333 -0.5000000), wk = 0.1111111 k( 16) = ( 0.1666667 -0.5000000 -0.5000000), wk = 0.0277778 k( 17) = ( 0.3333333 0.3333333 0.3333333), wk = 0.0370370 k( 18) = ( 0.3333333 0.3333333 -0.5000000), wk = 0.0555556 k( 19) = ( 0.3333333 -0.5000000 -0.5000000), wk = 0.0277778 k( 20) = ( -0.5000000 -0.5000000 -0.5000000), wk = 0.0046296 Dense grid: 44299 G-vectors FFT dimensions: ( 45, 45, 45) Smooth grid: 43003 G-vectors FFT dimensions: ( 45, 45, 45) Largest allocated arrays est. size (Mb) dimensions Kohn-Sham Wavefunctions 0.34 Mb ( 324, 68) NL pseudopotentials 0.33 Mb ( 162, 132) Each V/rho on FFT grid 0.06 Mb ( 4050) Each G-vector array 0.01 Mb ( 1229) G-vector shells 0.00 Mb ( 295) Largest temporary arrays est. size (Mb) dimensions Auxiliary wavefunctions 1.34 Mb ( 324, 272) Each subspace H/S matrix 0.07 Mb ( 68, 68) Each matrix 0.27 Mb ( 132, 2, 68) Arrays for rho mixing 0.49 Mb ( 4050, 8) Check: negative/imaginary core charge= -0.000002 0.000000 Initial potential from superposition of free atoms starting charge 55.99547, renormalised to 56.00000 Starting wfc are 86 randomized atomic wfcs total cpu time spent up to now is 2.0 secs per-process dynamical memory: 30.3 Mb Self-consistent Calculation iteration # 1 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.00E-02, avg # of iterations = 2.0 total cpu time spent up to now is 5.4 secs total energy = -585.82407697 Ry Harris-Foulkes estimate = -587.82973077 Ry estimated scf accuracy < 2.48740157 Ry iteration # 2 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 4.44E-03, avg # of iterations = 3.4 total cpu time spent up to now is 9.6 secs total energy = -585.84766882 Ry Harris-Foulkes estimate = -589.45347054 Ry estimated scf accuracy < 9.69174284 Ry iteration # 3 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 4.44E-03, avg # of iterations = 3.2 total cpu time spent up to now is 13.0 secs total energy = -587.29112055 Ry Harris-Foulkes estimate = -587.30833874 Ry estimated scf accuracy < 0.04769289 Ry iteration # 4 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 8.52E-05, avg # of iterations = 5.0 total cpu time spent up to now is 17.0 secs total energy = -587.30188834 Ry Harris-Foulkes estimate = -587.30364484 Ry estimated scf accuracy < 0.00665215 Ry iteration # 5 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.19E-05, avg # of iterations = 4.0 total cpu time spent up to now is 20.5 secs total energy = -587.30043025 Ry Harris-Foulkes estimate = -587.30385341 Ry estimated scf accuracy < 0.00919972 Ry iteration # 6 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.19E-05, avg # of iterations = 3.6 total cpu time spent up to now is 23.6 secs total energy = -587.30166147 Ry Harris-Foulkes estimate = -587.30168532 Ry estimated scf accuracy < 0.00008193 Ry iteration # 7 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.46E-07, avg # of iterations = 5.3 total cpu time spent up to now is 27.8 secs total energy = -587.30169954 Ry Harris-Foulkes estimate = -587.30170294 Ry estimated scf accuracy < 0.00000825 Ry iteration # 8 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.47E-08, avg # of iterations = 3.0 total cpu time spent up to now is 30.8 secs total energy = -587.30170096 Ry Harris-Foulkes estimate = -587.30170177 Ry estimated scf accuracy < 0.00000210 Ry iteration # 9 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.75E-09, avg # of iterations = 3.5 total cpu time spent up to now is 33.7 secs total energy = -587.30170129 Ry Harris-Foulkes estimate = -587.30170129 Ry estimated scf accuracy < 0.00000002 Ry iteration # 10 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.79E-11, avg # of iterations = 5.0 total cpu time spent up to now is 38.1 secs End of self-consistent calculation k = 0.0000 0.0000 0.0000 ( 5449 PWs) bands (ev): -52.6324 -52.6324 -52.5363 -52.5363 -52.5363 -52.5363 -25.3141 -25.3141 -25.3141 -25.3141 -25.0491 -25.0491 -22.4592 -22.4592 -22.1467 -22.1467 -22.1467 -22.1467 -21.7996 -21.7996 -21.7819 -21.7819 -21.7819 -21.7819 4.7891 4.7891 12.6515 12.6515 13.8008 13.8008 13.8008 13.8008 13.8022 13.8022 13.8507 13.8507 13.8507 13.8507 16.2774 16.2774 16.2774 16.2774 16.4561 16.4561 16.9535 16.9535 16.9535 16.9535 17.1102 17.1102 18.1153 18.1153 18.1153 18.1153 20.0988 20.0988 20.1208 20.1208 20.2281 20.2281 20.2281 20.2281 22.4187 22.4187 22.4187 22.4187 23.9127 23.9128 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.0000 0.1667 ( 5378 PWs) bands (ev): -52.6266 -52.6266 -52.5419 -52.5419 -52.5362 -52.5362 -25.3138 -25.3138 -25.2983 -25.2983 -25.0651 -25.0651 -22.4386 -22.4386 -22.1577 -22.1577 -22.1380 -22.1380 -21.8049 -21.8049 -21.7982 -21.7982 -21.7885 -21.7885 5.0095 5.0095 12.9511 12.9511 13.8778 13.8778 13.8965 13.8965 13.9454 13.9454 14.0440 14.0440 14.1051 14.1051 14.8795 14.8795 16.0887 16.0887 16.1780 16.1780 16.7748 16.7748 17.2278 17.2278 17.3348 17.3348 18.1464 18.1464 18.6542 18.6542 19.8325 19.8325 20.1421 20.1421 20.2479 20.2479 20.2771 20.2771 22.2227 22.2227 22.3962 22.3962 22.5457 22.5458 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.0000 0.3333 ( 5354 PWs) bands (ev): -52.6117 -52.6117 -52.5565 -52.5565 -52.5361 -52.5361 -25.3137 -25.3137 -25.2577 -25.2577 -25.1067 -25.1067 -22.3881 -22.3881 -22.1887 -22.1887 -22.1188 -22.1188 -21.8316 -21.8316 -21.8240 -21.8240 -21.7957 -21.7957 5.5278 5.5278 12.9247 12.9247 13.8482 13.8482 14.0269 14.0269 14.0828 14.0828 14.2975 14.2975 14.5178 14.5178 14.7767 14.7767 15.8523 15.8523 15.9000 15.9000 16.2603 16.2603 17.6671 17.6671 17.8168 17.8168 18.1717 18.1717 18.2034 18.2034 19.1028 19.1028 20.1827 20.1827 20.3591 20.3591 20.4044 20.4044 20.9729 20.9729 21.0634 21.0634 21.8648 21.8648 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.1680 0.1680 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.0000-0.5000 ( 5358 PWs) bands (ev): -52.5997 -52.5997 -52.5684 -52.5684 -52.5361 -52.5361 -25.3137 -25.3137 -25.2242 -25.2242 -25.1407 -25.1407 -22.3524 -22.3524 -22.2144 -22.2144 -22.1080 -22.1080 -21.8487 -21.8487 -21.8362 -21.8362 -21.7979 -21.7979 5.8456 5.8456 12.1611 12.1611 14.1030 14.1030 14.1753 14.1753 14.4924 14.4924 14.5623 14.5623 14.6772 14.6772 15.2519 15.2519 15.7611 15.7611 15.7856 15.7856 15.9178 15.9178 17.5279 17.5279 18.0178 18.0178 18.0811 18.0811 18.1730 18.1730 18.7230 18.7230 20.1907 20.1907 20.2090 20.2090 20.2966 20.2966 20.4544 20.4544 20.4830 20.4830 21.7043 21.7043 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.1667 0.1667 ( 5379 PWs) bands (ev): -52.6212 -52.6212 -52.5442 -52.5442 -52.5392 -52.5392 -25.3082 -25.3082 -25.2901 -25.2901 -25.0803 -25.0803 -22.4205 -22.4205 -22.1625 -22.1625 -22.1361 -22.1361 -21.8305 -21.8305 -21.8038 -21.8038 -21.7801 -21.7801 5.2303 5.2303 13.2240 13.2240 13.7279 13.7279 13.8059 13.8059 14.1927 14.1927 14.2451 14.2451 14.3709 14.3709 14.4064 14.4064 15.6593 15.6593 16.0127 16.0127 16.8399 16.8399 17.2643 17.2643 17.4801 17.4801 18.2357 18.2357 18.4099 18.4099 19.5416 19.5416 19.8293 19.8293 20.5848 20.5848 20.6534 20.6534 21.5494 21.5494 22.3068 22.3068 22.3794 22.3794 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.1667 0.3333 ( 5371 PWs) bands (ev): -52.6071 -52.6071 -52.5569 -52.5569 -52.5403 -52.5403 -25.3055 -25.3055 -25.2563 -25.2563 -25.1193 -25.1193 -22.3759 -22.3759 -22.1893 -22.1893 -22.1218 -22.1218 -21.8669 -21.8669 -21.8163 -21.8163 -21.7784 -21.7784 5.7535 5.7535 12.6953 12.6953 13.5913 13.5913 13.7820 13.7820 14.0707 14.0707 14.6501 14.6501 14.7757 14.7757 14.9988 14.9988 15.8118 15.8118 15.9108 15.9108 16.3567 16.3567 17.5687 17.5687 17.7445 17.7445 17.8946 17.8946 17.9621 17.9621 18.9710 18.9710 19.5461 19.5461 20.6916 20.6916 20.8092 20.8092 20.9802 20.9802 21.2432 21.2432 21.8425 21.8425 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9997 0.9997 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.1667-0.5000 ( 5380 PWs) bands (ev): -52.5954 -52.5954 -52.5683 -52.5683 -52.5404 -52.5404 -25.3052 -25.3052 -25.2261 -25.2261 -25.1512 -25.1512 -22.3448 -22.3448 -22.2125 -22.2125 -22.1128 -22.1128 -21.8834 -21.8834 -21.8237 -21.8237 -21.7792 -21.7792 6.0781 6.0781 11.9649 11.9649 13.5024 13.5024 13.7740 13.7740 14.7612 14.7612 14.9095 14.9095 15.0313 15.0313 15.4478 15.4478 15.8015 15.8015 15.9741 15.9741 16.0230 16.0230 17.2455 17.2455 17.3658 17.3658 17.9863 17.9863 18.1856 18.1856 18.6279 18.6279 19.3834 19.3834 20.4195 20.4195 20.6335 20.6335 21.0514 21.0514 21.1202 21.1202 21.4703 21.4703 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.3333 0.3333 ( 5366 PWs) bands (ev): -52.5949 -52.5949 -52.5600 -52.5600 -52.5492 -52.5492 -25.2899 -25.2899 -25.2457 -25.2457 -25.1513 -25.1513 -22.3466 -22.3466 -22.1993 -22.1993 -22.1233 -22.1233 -21.8992 -21.8992 -21.8281 -21.8281 -21.7551 -21.7551 6.2993 6.2993 12.2667 12.2667 12.4138 12.4138 13.5187 13.5187 14.7103 14.7103 15.1714 15.1714 15.4155 15.4155 15.4896 15.4896 15.9988 15.9988 16.0666 16.0666 16.3098 16.3098 16.9948 16.9948 17.2175 17.2175 17.8926 17.8926 18.0313 18.0313 18.5024 18.5024 18.9381 18.9381 20.9401 20.9401 21.0284 21.0284 21.1539 21.1539 21.5052 21.5052 21.7891 21.7891 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.3333-0.5000 ( 5376 PWs) bands (ev): -52.5839 -52.5839 -52.5680 -52.5680 -52.5521 -52.5521 -25.2845 -25.2845 -25.2281 -25.2281 -25.1771 -25.1771 -22.3277 -22.3277 -22.2111 -22.2111 -22.1216 -22.1216 -21.9113 -21.9113 -21.8350 -21.8350 -21.7467 -21.7467 6.6498 6.6498 11.6327 11.6327 12.2020 12.2020 13.4234 13.4234 15.3934 15.3934 15.5221 15.5221 15.6285 15.6285 15.8756 15.8756 15.9856 15.9856 16.1593 16.1593 16.2235 16.2235 16.6132 16.6132 16.8309 16.8309 17.8378 17.8378 18.1907 18.1907 18.4096 18.4096 18.5575 18.5575 20.7403 20.7403 21.0763 21.0763 21.2274 21.2274 21.5437 21.5437 21.6253 21.6253 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 ( 5360 PWs) bands (ev): -52.5682 -52.5682 -52.5679 -52.5679 -52.5679 -52.5679 -25.2710 -25.2710 -25.2244 -25.2244 -25.1979 -25.1979 -22.3177 -22.3177 -22.2123 -22.2123 -22.1253 -22.1253 -21.9206 -21.9206 -21.8421 -21.8421 -21.7336 -21.7336 7.0283 7.0283 11.4660 11.4660 11.5134 11.5134 13.2999 13.2999 15.7445 15.7445 15.8714 15.8714 15.9716 15.9716 16.1400 16.1400 16.1762 16.1762 16.2330 16.2330 16.2472 16.2472 16.5039 16.5039 16.6667 16.6667 17.5820 17.5820 17.7981 17.7981 18.1746 18.1746 18.6393 18.6393 20.9212 20.9212 20.9215 20.9215 21.2604 21.2604 21.3850 21.3850 21.4366 21.4366 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1667 0.1667 0.1667 ( 5383 PWs) bands (ev): -52.6161 -52.6161 -52.5442 -52.5442 -52.5442 -52.5442 -25.3045 -25.3045 -25.2818 -25.2818 -25.0944 -25.0944 -22.4054 -22.4054 -22.1653 -22.1653 -22.1353 -22.1353 -21.8616 -21.8616 -21.7921 -21.7921 -21.7783 -21.7783 5.4513 5.4513 13.3953 13.3953 13.5998 13.5998 13.6396 13.6396 13.7088 13.7088 14.5557 14.5557 14.5592 14.5592 15.0366 15.0366 15.0389 15.0389 16.0109 16.0109 17.1062 17.1062 17.2983 17.2983 17.4588 17.4588 18.0749 18.0749 18.1652 18.1652 18.9414 18.9414 20.0944 20.0944 20.8205 20.8205 20.8791 20.8791 21.0870 21.0870 21.7841 21.7841 21.7936 21.7936 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 = 0.1667 0.1667 0.3333 ( 5353 PWs) bands (ev): -52.6029 -52.6029 -52.5571 -52.5571 -52.5441 -52.5441 -25.3018 -25.3018 -25.2526 -25.2526 -25.1303 -25.1303 -22.3688 -22.3688 -22.1862 -22.1862 -22.1238 -22.1238 -21.9012 -21.9012 -21.7934 -21.7934 -21.7734 -21.7734 5.9790 5.9790 12.4580 12.4580 13.2276 13.2276 13.4076 13.4076 14.2442 14.2442 14.7938 14.7938 15.1311 15.1311 15.2920 15.2920 15.8532 15.8532 15.8937 15.8937 16.6114 16.6114 17.3388 17.3388 17.5064 17.5064 17.8382 17.8382 17.9718 17.9718 18.4553 18.4553 19.7996 19.7996 20.3132 20.3132 20.7364 20.7364 21.1220 21.1220 21.3237 21.3237 21.8879 21.8879 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 = 0.1667 0.1667-0.5000 ( 5352 PWs) bands (ev): -52.5918 -52.5918 -52.5682 -52.5682 -52.5441 -52.5441 -25.3013 -25.3013 -25.2261 -25.2261 -25.1593 -25.1593 -22.3446 -22.3446 -22.2043 -22.2043 -22.1160 -22.1160 -21.9179 -21.9179 -21.7964 -21.7964 -21.7723 -21.7723 6.3107 6.3107 11.7653 11.7653 13.0925 13.0925 13.3485 13.3485 14.8363 14.8363 14.9989 14.9989 15.5559 15.5559 15.5975 15.5975 15.7298 15.7298 16.3060 16.3060 16.3467 16.3467 16.9285 16.9285 17.0342 17.0342 17.9127 17.9127 18.1393 18.1393 18.2344 18.2344 19.5166 19.5166 20.1618 20.1618 20.8221 20.8221 21.0257 21.0257 21.5198 21.5198 21.6941 21.6941 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 = 0.1667 0.3333 0.3333 ( 5383 PWs) bands (ev): -52.5919 -52.5919 -52.5600 -52.5600 -52.5521 -52.5521 -25.2956 -25.2956 -25.2386 -25.2386 -25.1580 -25.1580 -22.3528 -22.3528 -22.1859 -22.1859 -22.1246 -22.1246 -21.9407 -21.9407 -21.7887 -21.7887 -21.7515 -21.7515 6.5295 6.5295 12.0170 12.0170 12.1888 12.1888 13.0337 13.0337 14.6574 14.6574 15.1782 15.1782 15.4873 15.4873 15.7721 15.7721 16.0653 16.0653 16.4677 16.4677 16.6735 16.6735 16.8159 16.8159 17.1963 17.1963 17.7402 17.7402 17.8830 17.8830 18.1205 18.1205 19.5767 19.5767 20.3456 20.3456 20.8999 20.8999 21.0867 21.0867 21.3093 21.3093 21.4545 21.4545 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 = 0.1667 0.3333-0.5000 ( 5392 PWs) bands (ev): -52.5818 -52.5818 -52.5680 -52.5680 -52.5542 -52.5542 -25.2933 -25.2933 -25.2226 -25.2226 -25.1800 -25.1800 -22.3433 -22.3433 -22.1899 -22.1899 -22.1225 -22.1225 -21.9555 -21.9555 -21.7897 -21.7897 -21.7419 -21.7419 6.8890 6.8890 11.4294 11.4294 11.9630 11.9630 12.9064 12.9064 14.9788 14.9788 15.3689 15.3689 15.6350 15.6350 16.0323 16.0323 16.2150 16.2150 16.4598 16.4598 16.7216 16.7216 16.8200 16.8200 16.9845 16.9845 17.5246 17.5246 17.8423 17.8423 18.2608 18.2608 19.2714 19.2714 20.4482 20.4482 21.0944 21.0944 21.2092 21.2092 21.2544 21.2544 21.3309 21.3309 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 = 0.1667-0.5000-0.5000 ( 5388 PWs) bands (ev): -52.5682 -52.5682 -52.5680 -52.5680 -52.5679 -52.5679 -25.2893 -25.2893 -25.2132 -25.2132 -25.1978 -25.1978 -22.3420 -22.3420 -22.1839 -22.1839 -22.1253 -22.1253 -21.9690 -21.9690 -21.7901 -21.7901 -21.7277 -21.7277 7.2804 7.2804 11.2643 11.2643 11.3062 11.3062 12.7551 12.7551 15.0315 15.0315 15.5935 15.5935 15.6431 15.6431 16.0525 16.0525 16.3432 16.3432 16.5082 16.5082 16.9569 16.9569 17.0800 17.0800 17.1051 17.1051 17.1928 17.1928 18.0090 18.0090 18.3107 18.3107 18.8964 18.8964 20.7870 20.7870 21.0202 21.0202 21.0458 21.0458 21.3329 21.3329 21.4706 21.4706 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3333 0.3333 0.3333 ( 5400 PWs) bands (ev): -52.5840 -52.5840 -52.5601 -52.5601 -52.5601 -52.5601 -25.3047 -25.3047 -25.2235 -25.2235 -25.1747 -25.1747 -22.3616 -22.3616 -22.1642 -22.1642 -22.1264 -22.1264 -21.9862 -21.9862 -21.7483 -21.7483 -21.7423 -21.7423 7.1070 7.1070 11.6058 11.6058 11.6513 11.6513 12.1457 12.1457 14.5840 14.5840 15.4477 15.4477 15.5368 15.5368 15.5692 15.5692 16.4227 16.4227 16.4945 16.4945 17.1414 17.1414 17.2253 17.2253 17.2612 17.2612 17.7828 17.7828 17.8189 17.8189 18.0987 18.0987 19.9793 19.9793 20.4346 20.4346 20.9463 20.9463 20.9946 20.9946 21.2083 21.2083 21.3142 21.3142 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 = 0.3333 0.3333-0.5000 ( 5384 PWs) bands (ev): -52.5760 -52.5760 -52.5680 -52.5680 -52.5601 -52.5601 -25.3085 -25.3085 -25.2115 -25.2115 -25.1879 -25.1879 -22.3649 -22.3649 -22.1572 -22.1572 -22.1253 -22.1253 -22.0024 -22.0024 -21.7421 -21.7421 -21.7293 -21.7293 7.5049 7.5049 11.0843 11.0843 11.4674 11.4674 11.8909 11.8909 14.5727 14.5727 15.4153 15.4153 15.4907 15.4907 15.7989 15.7989 16.2306 16.2306 16.3976 16.3976 16.9205 16.9205 17.6018 17.6018 17.6765 17.6765 17.8098 17.8098 17.9503 17.9503 18.5362 18.5362 19.7971 19.7971 20.6061 20.6061 21.1483 21.1483 21.1894 21.1894 21.2187 21.2187 21.3022 21.3022 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 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 = 0.3333-0.5000-0.5000 ( 5412 PWs) bands (ev): -52.5681 -52.5681 -52.5680 -52.5680 -52.5680 -52.5680 -25.3155 -25.3155 -25.2012 -25.2012 -25.1974 -25.1974 -22.3733 -22.3733 -22.1444 -22.1444 -22.1268 -22.1268 -22.0187 -22.0187 -21.7320 -21.7320 -21.7158 -21.7158 7.9549 7.9549 10.9175 10.9175 10.9526 10.9526 11.5681 11.5681 14.4281 14.4281 15.3872 15.3872 15.4613 15.4613 15.5919 15.5919 16.3400 16.3400 16.4417 16.4417 16.6556 16.6556 17.4859 17.4859 17.8332 17.8332 18.5128 18.5128 18.5264 18.5264 19.2275 19.2275 19.6317 19.6317 20.9326 20.9326 20.9641 20.9641 21.0885 21.0885 21.3427 21.3427 21.3879 21.3879 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.5000-0.5000-0.5000 ( 5400 PWs) bands (ev): -52.5681 -52.5681 -52.5681 -52.5681 -52.5681 -52.5681 -25.3265 -25.3265 -25.1972 -25.1972 -25.1972 -25.1972 -22.3852 -22.3852 -22.1285 -22.1285 -22.1285 -22.1285 -22.0357 -22.0357 -21.7097 -21.7097 -21.7097 -21.7097 8.5025 8.5025 10.7649 10.7649 10.7649 10.7649 10.8169 10.8169 14.2166 14.2166 15.2739 15.2739 15.3790 15.3790 15.3790 15.3790 16.3864 16.3864 16.3864 16.3864 16.5581 16.5581 17.6469 17.6469 17.6469 17.6469 19.8573 19.8573 19.9558 19.9558 19.9558 19.9558 20.1334 20.1334 20.1334 20.1334 20.1405 20.1405 21.2750 21.2750 21.3701 21.3701 21.3701 21.3701 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 the Fermi energy is 19.0811 ev ! total energy = -587.30170130 Ry Harris-Foulkes estimate = -587.30170130 Ry estimated scf accuracy < 5.6E-09 Ry The total energy is the sum of the following terms: one-electron contribution = -195.94208030 Ry hartree contribution = 132.55893198 Ry xc contribution = -71.92004048 Ry ewald contribution = -451.99848664 Ry smearing contrib. (-TS) = -0.00002585 Ry convergence has been achieved in 10 iterations Writing output data file ZrRu3C.save init_run : 1.18s CPU 1.37s WALL ( 1 calls) electrons : 35.30s CPU 36.11s WALL ( 1 calls) Called by init_run: wfcinit : 1.06s CPU 1.14s WALL ( 1 calls) potinit : 0.02s CPU 0.02s WALL ( 1 calls) Called by electrons: c_bands : 31.34s CPU 31.98s WALL ( 10 calls) sum_band : 3.58s CPU 3.62s WALL ( 10 calls) v_of_rho : 0.03s CPU 0.03s WALL ( 11 calls) v_h : 0.00s CPU 0.00s WALL ( 11 calls) v_xc : 0.03s CPU 0.03s WALL ( 11 calls) newd : 0.33s CPU 0.33s WALL ( 11 calls) mix_rho : 0.02s CPU 0.03s WALL ( 10 calls) Called by c_bands: init_us_2 : 0.08s CPU 0.09s WALL ( 420 calls) cegterg : 30.12s CPU 30.50s WALL ( 200 calls) Called by sum_band: sum_band:bec : 0.06s CPU 0.04s WALL ( 200 calls) addusdens : 0.03s CPU 0.03s WALL ( 10 calls) Called by *egterg: h_psi : 19.49s CPU 19.70s WALL ( 983 calls) s_psi : 0.40s CPU 0.44s WALL ( 983 calls) g_psi : 0.04s CPU 0.05s WALL ( 763 calls) cdiaghg : 8.08s CPU 8.20s WALL ( 963 calls) cegterg:over : 1.05s CPU 1.08s WALL ( 763 calls) cegterg:upda : 0.93s CPU 0.97s WALL ( 763 calls) cegterg:last : 0.32s CPU 0.30s WALL ( 200 calls) cdiaghg:chol : 0.44s CPU 0.48s WALL ( 963 calls) cdiaghg:inve : 0.32s CPU 0.31s WALL ( 963 calls) cdiaghg:para : 0.49s CPU 0.53s WALL ( 1926 calls) Called by h_psi: h_psi:vloc : 17.24s CPU 17.46s WALL ( 983 calls) h_psi:vnl : 2.20s CPU 2.18s WALL ( 983 calls) add_vuspsi : 1.16s CPU 1.13s WALL ( 983 calls) General routines calbec : 1.33s CPU 1.36s WALL ( 1183 calls) fft : 0.06s CPU 0.07s WALL ( 325 calls) ffts : 0.01s CPU 0.02s WALL ( 84 calls) fftw : 19.36s CPU 19.50s WALL ( 180492 calls) interpolate : 0.03s CPU 0.04s WALL ( 84 calls) Parallel routines fft_scatter : 6.98s CPU 7.12s WALL ( 180901 calls) PWSCF : 38.50s CPU 40.92s WALL This run was terminated on: 17:36:16 5Jan2017 =------------------------------------------------------------------------------= JOB DONE. =------------------------------------------------------------------------------=