Program PWSCF v.5.3.0 (svn rev. 11974) starts on 5Jan2017 at 20:55:14 This program is part of the open-source Quantum ESPRESSO suite for quantum simulation of materials; please cite "P. Giannozzi et al., J. Phys.:Condens. Matter 21 395502 (2009); URL http://www.quantum-espresso.org", in publications or presentations arising from this work. More details at http://www.quantum-espresso.org/quote Parallel version (MPI), running on 36 processors R & G space division: proc/nbgrp/npool/nimage = 36 Waiting for input... Reading input from standard input Current dimensions of program PWSCF are: Max number of different atomic species (ntypx) = 10 Max number of k-points (npk) = 40000 Max angular momentum in pseudopotentials (lmaxx) = 3 file Ni.rel-pbe-n-rrkjus_psl.1.0.0.UPF: wavefunction(s) 3D renormalized file Zn.rel-pbe-dn-rrkjus_psl.1.0.0.UPF: wavefunction(s) 3D renormalized Subspace diagonalization in iterative solution of the eigenvalue problem: one sub-group per k-point group (pool) will be used scalapack distributed-memory algorithm (size of sub-group: 4* 4 procs) Parallelization info -------------------- sticks: dense smooth PW G-vecs: dense smooth PW Min 18 12 3 358 182 31 Max 19 13 4 363 194 36 Sum 665 437 137 12965 6763 1237 bravais-lattice index = 14 lattice parameter (alat) = 5.4959 a.u. unit-cell volume = 166.0023 (a.u.)^3 number of atoms/cell = 2 number of atomic types = 2 number of electrons = 22.00 number of Kohn-Sham states= 30 kinetic-energy cutoff = 45.0000 Ry charge density cutoff = 276.0000 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)= 5.495890 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 Ni read from file: /users/gautes/Pseudo/Ni.rel-pbe-n-rrkjus_psl.1.0.0.UPF MD5 check sum: 9d95a5a85785a32f0d1fefdc4874c578 Pseudo is Ultrasoft + core correction, Zval = 10.0 Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9656 Using radial grid of 1195 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 Zn read from file: /users/gautes/Pseudo/Zn.rel-pbe-dn-rrkjus_psl.1.0.0.UPF MD5 check sum: 8d14e5a70806ad8c3d477ea097862760 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 1201 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 Ni 10.00 58.69340 Ni( 1.00) Zn 12.00 65.40900 Zn( 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 = 0.0013717 k( 2) = ( 0.0000000 0.0000000 0.1111111), wk = 0.0082305 k( 3) = ( 0.0000000 0.0000000 0.2222222), wk = 0.0082305 k( 4) = ( 0.0000000 0.0000000 0.3333333), wk = 0.0082305 k( 5) = ( 0.0000000 0.0000000 0.4444444), wk = 0.0082305 k( 6) = ( 0.0000000 0.1111111 0.1111111), wk = 0.0164609 k( 7) = ( 0.0000000 0.1111111 0.2222222), wk = 0.0329218 k( 8) = ( 0.0000000 0.1111111 0.3333333), wk = 0.0329218 k( 9) = ( 0.0000000 0.1111111 0.4444444), wk = 0.0329218 k( 10) = ( 0.0000000 0.2222222 0.2222222), wk = 0.0164609 k( 11) = ( 0.0000000 0.2222222 0.3333333), wk = 0.0329218 k( 12) = ( 0.0000000 0.2222222 0.4444444), wk = 0.0329218 k( 13) = ( 0.0000000 0.3333333 0.3333333), wk = 0.0164609 k( 14) = ( 0.0000000 0.3333333 0.4444444), wk = 0.0329218 k( 15) = ( 0.0000000 0.4444444 0.4444444), wk = 0.0164609 k( 16) = ( 0.1111111 0.1111111 0.1111111), wk = 0.0109739 k( 17) = ( 0.1111111 0.1111111 0.2222222), wk = 0.0329218 k( 18) = ( 0.1111111 0.1111111 0.3333333), wk = 0.0329218 k( 19) = ( 0.1111111 0.1111111 0.4444444), wk = 0.0329218 k( 20) = ( 0.1111111 0.2222222 0.2222222), wk = 0.0329218 k( 21) = ( 0.1111111 0.2222222 0.3333333), wk = 0.0658436 k( 22) = ( 0.1111111 0.2222222 0.4444444), wk = 0.0658436 k( 23) = ( 0.1111111 0.3333333 0.3333333), wk = 0.0329218 k( 24) = ( 0.1111111 0.3333333 0.4444444), wk = 0.0658436 k( 25) = ( 0.1111111 0.4444444 0.4444444), wk = 0.0329218 k( 26) = ( 0.2222222 0.2222222 0.2222222), wk = 0.0109739 k( 27) = ( 0.2222222 0.2222222 0.3333333), wk = 0.0329218 k( 28) = ( 0.2222222 0.2222222 0.4444444), wk = 0.0329218 k( 29) = ( 0.2222222 0.3333333 0.3333333), wk = 0.0329218 k( 30) = ( 0.2222222 0.3333333 0.4444444), wk = 0.0658436 k( 31) = ( 0.2222222 0.4444444 0.4444444), wk = 0.0329218 k( 32) = ( 0.3333333 0.3333333 0.3333333), wk = 0.0109739 k( 33) = ( 0.3333333 0.3333333 0.4444444), wk = 0.0329218 k( 34) = ( 0.3333333 0.4444444 0.4444444), wk = 0.0329218 k( 35) = ( 0.4444444 0.4444444 0.4444444), wk = 0.0109739 cryst. coord. k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0013717 k( 2) = ( 0.0000000 0.0000000 0.1111111), wk = 0.0082305 k( 3) = ( 0.0000000 0.0000000 0.2222222), wk = 0.0082305 k( 4) = ( 0.0000000 0.0000000 0.3333333), wk = 0.0082305 k( 5) = ( 0.0000000 0.0000000 0.4444444), wk = 0.0082305 k( 6) = ( 0.0000000 0.1111111 0.1111111), wk = 0.0164609 k( 7) = ( 0.0000000 0.1111111 0.2222222), wk = 0.0329218 k( 8) = ( 0.0000000 0.1111111 0.3333333), wk = 0.0329218 k( 9) = ( 0.0000000 0.1111111 0.4444444), wk = 0.0329218 k( 10) = ( 0.0000000 0.2222222 0.2222222), wk = 0.0164609 k( 11) = ( 0.0000000 0.2222222 0.3333333), wk = 0.0329218 k( 12) = ( 0.0000000 0.2222222 0.4444444), wk = 0.0329218 k( 13) = ( 0.0000000 0.3333333 0.3333333), wk = 0.0164609 k( 14) = ( 0.0000000 0.3333333 0.4444444), wk = 0.0329218 k( 15) = ( 0.0000000 0.4444444 0.4444444), wk = 0.0164609 k( 16) = ( 0.1111111 0.1111111 0.1111111), wk = 0.0109739 k( 17) = ( 0.1111111 0.1111111 0.2222222), wk = 0.0329218 k( 18) = ( 0.1111111 0.1111111 0.3333333), wk = 0.0329218 k( 19) = ( 0.1111111 0.1111111 0.4444444), wk = 0.0329218 k( 20) = ( 0.1111111 0.2222222 0.2222222), wk = 0.0329218 k( 21) = ( 0.1111111 0.2222222 0.3333333), wk = 0.0658436 k( 22) = ( 0.1111111 0.2222222 0.4444444), wk = 0.0658436 k( 23) = ( 0.1111111 0.3333333 0.3333333), wk = 0.0329218 k( 24) = ( 0.1111111 0.3333333 0.4444444), wk = 0.0658436 k( 25) = ( 0.1111111 0.4444444 0.4444444), wk = 0.0329218 k( 26) = ( 0.2222222 0.2222222 0.2222222), wk = 0.0109739 k( 27) = ( 0.2222222 0.2222222 0.3333333), wk = 0.0329218 k( 28) = ( 0.2222222 0.2222222 0.4444444), wk = 0.0329218 k( 29) = ( 0.2222222 0.3333333 0.3333333), wk = 0.0329218 k( 30) = ( 0.2222222 0.3333333 0.4444444), wk = 0.0658436 k( 31) = ( 0.2222222 0.4444444 0.4444444), wk = 0.0329218 k( 32) = ( 0.3333333 0.3333333 0.3333333), wk = 0.0109739 k( 33) = ( 0.3333333 0.3333333 0.4444444), wk = 0.0329218 k( 34) = ( 0.3333333 0.4444444 0.4444444), wk = 0.0329218 k( 35) = ( 0.4444444 0.4444444 0.4444444), wk = 0.0109739 Dense grid: 12965 G-vectors FFT dimensions: ( 30, 30, 30) Smooth grid: 6763 G-vectors FFT dimensions: ( 24, 24, 24) Largest allocated arrays est. size (Mb) dimensions Kohn-Sham Wavefunctions 0.02 Mb ( 48, 30) NL pseudopotentials 0.02 Mb ( 24, 68) Each V/rho on FFT grid 0.01 Mb ( 900) Each G-vector array 0.00 Mb ( 360) G-vector shells 0.00 Mb ( 115) Largest temporary arrays est. size (Mb) dimensions Auxiliary wavefunctions 0.09 Mb ( 48, 120) Each subspace H/S matrix 0.01 Mb ( 30, 30) Each matrix 0.06 Mb ( 68, 2, 30) Arrays for rho mixing 0.11 Mb ( 900, 8) Check: negative/imaginary core charge= -0.000001 0.000000 Initial potential from superposition of free atoms starting charge 21.99633, renormalised to 22.00000 Starting wfc are 36 randomized atomic wfcs total cpu time spent up to now is 3.3 secs per-process dynamical memory: 19.0 Mb Self-consistent Calculation iteration # 1 ecut= 45.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.00E-02, avg # of iterations = 3.5 total cpu time spent up to now is 4.3 secs total energy = -248.64875050 Ry Harris-Foulkes estimate = -248.96207531 Ry estimated scf accuracy < 0.36611693 Ry iteration # 2 ecut= 45.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.66E-03, avg # of iterations = 3.3 total cpu time spent up to now is 5.4 secs total energy = -248.14565244 Ry Harris-Foulkes estimate = -249.78696857 Ry estimated scf accuracy < 7.32063762 Ry iteration # 3 ecut= 45.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.66E-03, avg # of iterations = 3.2 total cpu time spent up to now is 6.5 secs total energy = -248.91816824 Ry Harris-Foulkes estimate = -248.91867577 Ry estimated scf accuracy < 0.00098923 Ry iteration # 4 ecut= 45.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 4.50E-06, avg # of iterations = 4.8 total cpu time spent up to now is 8.0 secs total energy = -248.91888652 Ry Harris-Foulkes estimate = -248.91937059 Ry estimated scf accuracy < 0.00111444 Ry iteration # 5 ecut= 45.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 4.50E-06, avg # of iterations = 2.0 total cpu time spent up to now is 8.8 secs total energy = -248.91906004 Ry Harris-Foulkes estimate = -248.91906571 Ry estimated scf accuracy < 0.00001693 Ry iteration # 6 ecut= 45.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 7.70E-08, avg # of iterations = 2.8 total cpu time spent up to now is 9.7 secs total energy = -248.91906255 Ry Harris-Foulkes estimate = -248.91906337 Ry estimated scf accuracy < 0.00000229 Ry iteration # 7 ecut= 45.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.04E-08, avg # of iterations = 2.0 total cpu time spent up to now is 10.5 secs total energy = -248.91906296 Ry Harris-Foulkes estimate = -248.91906296 Ry estimated scf accuracy < 0.00000003 Ry iteration # 8 ecut= 45.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.22E-10, avg # of iterations = 3.0 total cpu time spent up to now is 11.6 secs End of self-consistent calculation k = 0.0000 0.0000 0.0000 ( 847 PWs) bands (ev): 2.7616 2.7616 5.2643 5.2643 5.2643 5.2643 6.0274 6.0274 6.0274 6.0274 6.2083 6.2083 10.6459 10.6459 10.6459 10.6459 11.8164 11.8164 11.8164 11.8164 11.9561 11.9561 19.6465 19.6465 19.9260 19.9260 19.9260 19.9260 25.1662 25.1662 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.0000 0.1111 ( 843 PWs) bands (ev): 2.9909 2.9909 5.2894 5.2894 5.3118 5.3118 6.0100 6.0100 6.0275 6.0275 6.1986 6.1986 10.6338 10.6338 10.6544 10.6544 11.7140 11.7140 11.7616 11.7616 11.8998 11.8998 18.1061 18.1061 20.1187 20.1187 20.3007 20.3007 25.2657 25.2657 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.0000 0.2222 ( 844 PWs) bands (ev): 3.6548 3.6548 5.3536 5.3536 5.4462 5.4462 5.9717 5.9717 6.0161 6.0161 6.1860 6.1860 10.5891 10.5891 10.6025 10.6025 11.4747 11.4747 11.5535 11.5535 11.8469 11.8469 15.4332 15.4332 21.1622 21.1622 21.3500 21.3500 25.5705 25.5705 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.0000 0.3333 ( 836 PWs) bands (ev): 4.6009 4.6009 5.4266 5.4266 5.6872 5.6872 5.9860 5.9860 5.9874 5.9874 6.1922 6.1922 10.0440 10.0440 10.5651 10.5651 11.2259 11.2259 11.3187 11.3187 11.8157 11.8157 13.4235 13.4235 22.7357 22.7357 22.9258 22.9258 26.0867 26.0867 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.0000 0.4444 ( 848 PWs) bands (ev): 5.1735 5.1735 5.4733 5.4733 5.8325 5.8325 5.9611 5.9611 6.2035 6.2035 6.7711 6.7711 8.6307 8.6307 10.5390 10.5390 11.0763 11.0763 11.1764 11.1764 11.7967 11.7967 12.6828 12.6828 24.6847 24.6847 24.8793 24.8793 26.7094 26.7094 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 0.9961 0.9961 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.1111 0.1111 ( 841 PWs) bands (ev): 3.2169 3.2169 5.3217 5.3217 5.3496 5.3496 6.0002 6.0002 6.0164 6.0164 6.1867 6.1867 10.6366 10.6366 10.6643 10.6643 11.6159 11.6159 11.7017 11.7017 11.8579 11.8579 18.2396 18.2396 18.6346 18.6346 20.5668 20.5668 25.6843 25.6843 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.1111 0.2222 ( 841 PWs) bands (ev): 3.8661 3.8661 5.3826 5.3826 5.4765 5.4765 5.9662 5.9662 6.0017 6.0017 6.1683 6.1683 10.5952 10.5952 10.6486 10.6486 11.3845 11.3845 11.5242 11.5242 11.8155 11.8155 15.6914 15.6914 19.3749 19.3749 21.5686 21.5686 26.0270 26.0270 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.1111 0.3333 ( 845 PWs) bands (ev): 4.7577 4.7577 5.4488 5.4488 5.6624 5.6624 5.9394 5.9394 6.0835 6.0835 6.1840 6.1840 10.0884 10.0884 10.6224 10.6224 11.2062 11.2062 11.3359 11.3359 11.7903 11.7903 13.5847 13.5847 20.7115 20.7115 23.0927 23.0927 26.4595 26.4595 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.1111 0.4444 ( 838 PWs) bands (ev): 5.2533 5.2533 5.4937 5.4937 5.7438 5.7438 5.9132 5.9132 6.1560 6.1560 7.0424 7.0424 8.7344 8.7344 10.6149 10.6149 11.1194 11.1194 11.2230 11.2230 11.7769 11.7769 12.7048 12.7048 22.3459 22.3459 24.5775 24.5775 24.9903 24.9903 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 0.9807 0.9807 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.2222 0.2222 ( 838 PWs) bands (ev): 4.4437 4.4437 5.4297 5.4297 5.5917 5.5917 5.9475 5.9475 5.9990 5.9990 6.1394 6.1394 10.5741 10.5741 10.7373 10.7373 11.1693 11.1693 11.4746 11.4746 11.7614 11.7614 15.8587 15.8587 17.1879 17.1879 22.4602 22.4602 26.2102 26.2102 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.2222 0.3333 ( 850 PWs) bands (ev): 5.0675 5.0675 5.4460 5.4460 5.7581 5.7581 5.9038 5.9038 6.0691 6.0691 6.4175 6.4175 10.2067 10.2067 10.7652 10.7652 11.1326 11.1326 11.4058 11.4058 11.7323 11.7323 13.9600 13.9600 17.9534 17.9534 23.7976 23.7976 23.8524 23.8524 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.2222 0.4444 ( 845 PWs) bands (ev): 5.3219 5.3219 5.4234 5.4234 5.8167 5.8167 5.8715 5.8715 6.0678 6.0678 7.5995 7.5995 9.1116 9.1116 10.8040 10.8040 11.2036 11.2036 11.3517 11.3517 11.7267 11.7267 12.7583 12.7583 19.4357 19.4357 21.5403 21.5403 25.5762 25.5762 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 0.4980 0.4980 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.3333 0.3333 ( 848 PWs) bands (ev): 5.2047 5.2047 5.3887 5.3887 5.8610 5.8610 5.9146 5.9146 6.0951 6.0951 7.1498 7.1498 10.2504 10.2504 10.9115 10.9115 11.1040 11.1040 11.4797 11.4797 11.6830 11.6830 13.8304 13.8304 16.4703 16.4703 21.1366 21.1366 25.0318 25.0318 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.3333 0.4444 ( 846 PWs) bands (ev): 5.2101 5.2101 5.3706 5.3706 5.8264 5.8264 5.9049 5.9049 6.1840 6.1840 8.2689 8.2689 9.8205 9.8205 11.0213 11.0213 11.2609 11.2609 11.5027 11.5027 11.6743 11.6743 12.7609 12.7609 17.1638 17.1638 18.9464 18.9464 26.4439 26.4439 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 0.4516 0.4516 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.4444 0.4444 ( 856 PWs) bands (ev): 5.1125 5.1125 5.3626 5.3626 5.7926 5.7926 5.8605 5.8605 6.3512 6.3512 8.8684 8.8684 10.5635 10.5635 11.2472 11.2472 11.2825 11.2825 11.5871 11.5871 11.6503 11.6503 12.4419 12.4419 16.1993 16.1993 17.0557 17.0557 27.2821 27.2821 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 k = 0.1111 0.1111 0.1111 ( 835 PWs) bands (ev): 3.4397 3.4397 5.3607 5.3607 5.3776 5.3776 5.9930 5.9930 5.9998 5.9998 6.1735 6.1735 10.6553 10.6553 10.6712 10.6712 11.5273 11.5273 11.6893 11.6893 11.7747 11.7747 18.5113 18.5113 18.6467 18.6467 19.0907 19.0907 27.5188 27.5230 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1111 0.1111 0.2222 ( 839 PWs) bands (ev): 4.0748 4.0748 5.4168 5.4168 5.4991 5.4991 5.9547 5.9547 5.9878 5.9878 6.1529 6.1529 10.6304 10.6304 10.6730 10.6730 11.3533 11.3533 11.4879 11.4879 11.7421 11.7421 15.9556 15.9556 19.4900 19.4900 19.7869 19.7869 27.9726 27.9726 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1111 0.1111 0.3333 ( 841 PWs) bands (ev): 4.9106 4.9106 5.4728 5.4728 5.6526 5.6526 5.9109 5.9109 6.0771 6.0771 6.2423 6.2423 10.1439 10.1439 10.6743 10.6743 11.1742 11.1742 11.3683 11.3683 11.7461 11.7461 13.7737 13.7737 20.8261 20.8261 21.0442 21.0442 26.8421 26.8421 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1111 0.1111 0.4444 ( 844 PWs) bands (ev): 5.3376 5.3376 5.5057 5.5057 5.6993 5.6993 5.8759 5.8759 6.1110 6.1110 7.2446 7.2446 8.8456 8.8456 10.6892 10.6892 11.0177 11.0177 11.4127 11.4127 11.7512 11.7512 12.7496 12.7496 22.4255 22.4255 22.6477 22.6477 24.6824 24.6824 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 0.6532 0.6532 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1111 0.2222 0.2222 ( 845 PWs) bands (ev): 4.6368 4.6368 5.4682 5.4682 5.6011 5.6011 5.9290 5.9290 5.9752 5.9752 6.1434 6.1434 10.6349 10.6349 10.7491 10.7491 11.2122 11.2122 11.4383 11.4383 11.6464 11.6464 16.1980 16.1980 17.3322 17.3322 20.4098 20.4098 26.6552 26.6552 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1111 0.2222 0.3333 ( 850 PWs) bands (ev): 5.1884 5.1884 5.4827 5.4827 5.7488 5.7488 5.8845 5.8845 6.0224 6.0224 6.5097 6.5097 10.2801 10.2801 10.7794 10.7794 11.1139 11.1139 11.4521 11.4521 11.6647 11.6647 14.2264 14.2264 18.1275 18.1275 21.5910 21.5910 23.9867 23.9867 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1111 0.2222 0.4444 ( 842 PWs) bands (ev): 5.3699 5.3699 5.4753 5.4753 5.7894 5.7894 5.8606 5.8606 6.0286 6.0286 7.7133 7.7133 9.2263 9.2263 10.8422 10.8422 10.9796 10.9796 11.6378 11.6378 11.7526 11.7526 12.8772 12.8772 19.6046 19.6046 21.7234 21.7234 23.0931 23.0931 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 0.0002 0.0002 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1111 0.3333 0.3333 ( 852 PWs) bands (ev): 5.2647 5.2647 5.4516 5.4516 5.8316 5.8316 5.8825 5.8825 6.0903 6.0903 7.2418 7.2418 10.3205 10.3205 10.7940 10.7940 11.1274 11.1274 11.5679 11.5679 11.6753 11.6753 14.2210 14.2210 16.5516 16.5516 21.3104 21.3104 22.6423 22.6423 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1111 0.3333 0.4444 ( 838 PWs) bands (ev): 5.2406 5.2406 5.4486 5.4486 5.8026 5.8026 5.8676 5.8676 6.1847 6.1847 8.3274 8.3274 9.8730 9.8730 10.8226 10.8226 11.1065 11.1065 11.6966 11.6966 11.9813 11.9813 13.0314 13.0314 17.2808 17.2808 19.1076 19.1076 24.0046 24.0046 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1111 0.4444 0.4444 ( 847 PWs) bands (ev): 5.1487 5.1487 5.4374 5.4374 5.7816 5.7816 5.8188 5.8188 6.3523 6.3523 8.9120 8.9120 10.4556 10.4556 10.7313 10.7313 11.0971 11.0971 11.9741 11.9741 12.2469 12.2469 12.8646 12.8646 16.2472 16.2472 17.1653 17.1653 25.1927 25.1927 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 0.0004 0.0004 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2222 0.2222 0.2222 ( 844 PWs) bands (ev): 5.0978 5.0978 5.5330 5.5330 5.6772 5.6772 5.8955 5.8955 5.9442 5.9442 6.2163 6.2163 10.6915 10.6915 10.7960 10.7960 11.2559 11.2559 11.4271 11.4271 11.4449 11.4449 17.0830 17.0830 17.1385 17.1385 18.2616 18.2616 26.9745 26.9746 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2222 0.2222 0.3333 ( 845 PWs) bands (ev): 5.3536 5.3536 5.5443 5.5443 5.8010 5.8010 5.8642 5.8642 5.9720 5.9720 6.8267 6.8267 10.4214 10.4214 10.7227 10.7227 11.1865 11.1865 11.5168 11.5168 11.6297 11.6297 14.8808 14.8808 18.4346 18.4346 18.9408 18.9408 24.4148 24.4148 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2222 0.2222 0.4444 ( 846 PWs) bands (ev): 5.3755 5.3755 5.5483 5.5483 5.7961 5.7961 5.9007 5.9007 5.9742 5.9742 8.0254 8.0254 9.5518 9.5518 10.6613 10.6613 11.1291 11.1291 11.6300 11.6300 12.1413 12.1413 13.2280 13.2280 20.0527 20.0527 20.1973 20.1973 22.1662 22.1662 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2222 0.3333 0.3333 ( 847 PWs) bands (ev): 5.3512 5.3512 5.5302 5.5302 5.7881 5.7881 5.8914 5.8914 6.0972 6.0972 7.5502 7.5502 10.3965 10.3965 10.5448 10.5448 11.2997 11.2997 11.6443 11.6443 11.8744 11.8744 15.2173 15.2173 16.7985 16.7985 19.6834 19.6834 21.8638 21.8638 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2222 0.3333 0.4444 ( 847 PWs) bands (ev): 5.3036 5.3036 5.5173 5.5173 5.7560 5.7560 5.9004 5.9004 6.1922 6.1922 8.5152 8.5152 9.9436 9.9436 10.4458 10.4458 11.3210 11.3210 11.7834 11.7834 12.5628 12.5628 13.7717 13.7717 17.6709 17.6709 19.5819 19.5819 21.0825 21.0825 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2222 0.4444 0.4444 ( 851 PWs) bands (ev): 5.2345 5.2345 5.4969 5.4969 5.7178 5.7178 5.8917 5.8917 6.3560 6.3560 9.0444 9.0444 10.1434 10.1434 10.2268 10.2268 11.3618 11.3618 12.0821 12.0821 13.2336 13.2336 14.0267 14.0267 16.4209 16.4209 17.5308 17.5308 22.3320 22.3320 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 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 ( 856 PWs) bands (ev): 5.3768 5.3768 5.4800 5.4800 5.6988 5.6988 6.0892 6.0892 6.1253 6.1253 8.1371 8.1371 10.2488 10.2488 10.3254 10.3254 11.6297 11.6297 11.6963 11.6963 12.3709 12.3709 16.6114 16.6114 16.6317 16.6317 17.8248 17.8248 22.6723 22.6723 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3333 0.3333 0.4444 ( 852 PWs) bands (ev): 5.3404 5.3404 5.4536 5.4536 5.6621 5.6621 6.1160 6.1160 6.2364 6.2364 8.8525 8.8525 9.9285 9.9285 10.1581 10.1581 11.6794 11.6794 11.8992 11.8992 13.3088 13.3088 14.7803 14.7803 18.3515 18.3515 18.4567 18.4567 20.3976 20.3976 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3333 0.4444 0.4444 ( 859 PWs) bands (ev): 5.3170 5.3170 5.4235 5.4235 5.6174 5.6174 6.1680 6.1680 6.3612 6.3612 9.2557 9.2557 9.8673 9.8673 9.9119 9.9119 11.8061 11.8061 12.1142 12.1142 14.4015 14.4015 15.5576 15.5576 16.8118 16.8118 18.1725 18.1725 19.8654 19.8654 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4444 0.4444 0.4444 ( 861 PWs) bands (ev): 5.3476 5.3476 5.3644 5.3644 5.5711 5.5711 6.3632 6.3632 6.3665 6.3665 9.4828 9.4828 9.6987 9.6987 9.7359 9.7359 12.1233 12.1233 12.1318 12.1318 15.7680 15.7680 17.3426 17.3426 17.3908 17.3908 17.5169 17.5169 19.4830 19.4831 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 the Fermi energy is 12.7582 ev ! total energy = -248.91906297 Ry Harris-Foulkes estimate = -248.91906297 Ry estimated scf accuracy < 9.3E-10 Ry The total energy is the sum of the following terms: one-electron contribution = -63.03332919 Ry hartree contribution = 64.11609787 Ry xc contribution = -89.01498958 Ry ewald contribution = -160.98670146 Ry smearing contrib. (-TS) = -0.00014060 Ry convergence has been achieved in 8 iterations Writing output data file ZnNi.save init_run : 0.39s CPU 0.46s WALL ( 1 calls) electrons : 7.99s CPU 8.34s WALL ( 1 calls) Called by init_run: wfcinit : 0.24s CPU 0.28s WALL ( 1 calls) potinit : 0.00s CPU 0.01s WALL ( 1 calls) Called by electrons: c_bands : 6.62s CPU 6.87s WALL ( 8 calls) sum_band : 1.17s CPU 1.20s WALL ( 8 calls) v_of_rho : 0.01s CPU 0.01s WALL ( 9 calls) v_h : 0.00s CPU 0.00s WALL ( 9 calls) v_xc : 0.01s CPU 0.01s WALL ( 9 calls) newd : 0.22s CPU 0.23s WALL ( 9 calls) mix_rho : 0.00s CPU 0.01s WALL ( 8 calls) Called by c_bands: init_us_2 : 0.01s CPU 0.01s WALL ( 595 calls) cegterg : 6.47s CPU 6.66s WALL ( 280 calls) Called by sum_band: sum_band:bec : 0.42s CPU 0.56s WALL ( 280 calls) addusdens : 0.08s CPU 0.08s WALL ( 8 calls) Called by *egterg: h_psi : 3.02s CPU 3.13s WALL ( 1174 calls) s_psi : 0.20s CPU 0.19s WALL ( 1174 calls) g_psi : 0.00s CPU 0.00s WALL ( 859 calls) cdiaghg : 3.02s CPU 3.09s WALL ( 1139 calls) cegterg:over : 0.18s CPU 0.16s WALL ( 859 calls) cegterg:upda : 0.11s CPU 0.12s WALL ( 859 calls) cegterg:last : 0.04s CPU 0.05s WALL ( 280 calls) cdiaghg:chol : 0.17s CPU 0.16s WALL ( 1139 calls) cdiaghg:inve : 0.06s CPU 0.05s WALL ( 1139 calls) cdiaghg:para : 0.19s CPU 0.21s WALL ( 2278 calls) Called by h_psi: h_psi:vloc : 2.62s CPU 2.69s WALL ( 1174 calls) h_psi:vnl : 0.40s CPU 0.44s WALL ( 1174 calls) add_vuspsi : 0.25s CPU 0.26s WALL ( 1174 calls) General routines calbec : 0.21s CPU 0.22s WALL ( 1454 calls) fft : 0.01s CPU 0.02s WALL ( 263 calls) ffts : 0.00s CPU 0.00s WALL ( 68 calls) fftw : 3.06s CPU 3.01s WALL ( 110788 calls) interpolate : 0.00s CPU 0.01s WALL ( 68 calls) Parallel routines fft_scatter : 1.84s CPU 1.89s WALL ( 111119 calls) PWSCF : 10.64s CPU 12.71s WALL This run was terminated on: 20:55:27 5Jan2017 =------------------------------------------------------------------------------= JOB DONE. =------------------------------------------------------------------------------=