Program PWSCF v.5.3.0 (svn rev. 11974) starts on 5Jan2017 at 21:17:15 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 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 39 39 11 1099 1099 172 Max 40 40 13 1102 1102 176 Sum 1405 1405 421 39607 39607 6235 bravais-lattice index = 14 lattice parameter (alat) = 7.4308 a.u. unit-cell volume = 410.3017 (a.u.)^3 number of atoms/cell = 4 number of atomic types = 2 number of electrons = 48.00 number of Kohn-Sham states= 58 kinetic-energy cutoff = 80.0000 Ry charge density cutoff = 320.0000 Ry convergence threshold = 1.0E-08 mixing beta = 0.7000 number of iterations used = 8 plain mixing Exchange-correlation = PBE ( 1 4 3 4 0 0) Non magnetic calculation with spin-orbit celldm(1)= 7.430781 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 Ti read from file: /users/gautes/Pseudo/Ti.rel-pbe-oncvpsp.UPF MD5 check sum: 490816c065db03488b8f3a1c39de4952 Pseudo is Norm-conserving, Zval = 12.0 Generated using ONCVPSP code by D. R. Hamann Using radial grid of 600 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. # 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 Ti 12.00 47.86700 Ti( 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= 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: 39607 G-vectors FFT dimensions: ( 45, 45, 45) Largest allocated arrays est. size (Mb) dimensions Kohn-Sham Wavefunctions 0.27 Mb ( 300, 58) NL pseudopotentials 0.31 Mb ( 150, 136) Each V/rho on FFT grid 0.06 Mb ( 4050) Each G-vector array 0.01 Mb ( 1101) G-vector shells 0.00 Mb ( 271) Largest temporary arrays est. size (Mb) dimensions Auxiliary wavefunctions 1.06 Mb ( 300, 232) Each subspace H/S matrix 0.05 Mb ( 58, 58) Each matrix 0.24 Mb ( 136, 2, 58) Arrays for rho mixing 0.49 Mb ( 4050, 8) Initial potential from superposition of free atoms starting charge 47.87781, renormalised to 48.00000 Starting wfc are 54 randomized atomic wfcs + 4 random wfc total cpu time spent up to now is 2.0 secs per-process dynamical memory: 24.1 Mb Self-consistent Calculation iteration # 1 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.00E-02, avg # of iterations = 6.0 Threshold (ethr) on eigenvalues was too large: Diagonalizing with lowered threshold Davidson diagonalization with overlap ethr = 1.44E-04, avg # of iterations = 3.5 total cpu time spent up to now is 9.3 secs total energy = -560.39700252 Ry Harris-Foulkes estimate = -560.42792318 Ry estimated scf accuracy < 0.04852505 Ry iteration # 2 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.01E-04, avg # of iterations = 3.5 total cpu time spent up to now is 12.8 secs total energy = -560.39770213 Ry Harris-Foulkes estimate = -560.42901978 Ry estimated scf accuracy < 0.06529854 Ry iteration # 3 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.01E-04, avg # of iterations = 3.0 total cpu time spent up to now is 15.6 secs total energy = -560.40912465 Ry Harris-Foulkes estimate = -560.41946620 Ry estimated scf accuracy < 0.03149817 Ry iteration # 4 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 6.56E-05, avg # of iterations = 3.0 total cpu time spent up to now is 18.1 secs total energy = -560.41424082 Ry Harris-Foulkes estimate = -560.41549358 Ry estimated scf accuracy < 0.00345405 Ry iteration # 5 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 7.20E-06, avg # of iterations = 2.8 total cpu time spent up to now is 21.0 secs total energy = -560.41491150 Ry Harris-Foulkes estimate = -560.41491282 Ry estimated scf accuracy < 0.00003236 Ry iteration # 6 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 6.74E-08, avg # of iterations = 4.2 total cpu time spent up to now is 24.0 secs total energy = -560.41492105 Ry Harris-Foulkes estimate = -560.41492162 Ry estimated scf accuracy < 0.00000219 Ry iteration # 7 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 4.57E-09, avg # of iterations = 2.6 total cpu time spent up to now is 26.4 secs total energy = -560.41492134 Ry Harris-Foulkes estimate = -560.41492135 Ry estimated scf accuracy < 0.00000004 Ry iteration # 8 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 8.31E-11, avg # of iterations = 4.7 total cpu time spent up to now is 30.1 secs total energy = -560.41492136 Ry Harris-Foulkes estimate = -560.41492136 Ry estimated scf accuracy < 0.00000001 Ry iteration # 9 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.98E-11, avg # of iterations = 1.2 total cpu time spent up to now is 32.2 secs End of self-consistent calculation k = 0.0000 0.0000 0.0000 ( 4945 PWs) bands (ev): -45.0198 -45.0198 -21.7082 -21.7082 -21.0535 -21.0535 -21.0535 -21.0535 2.5858 2.5858 4.1956 4.1956 4.3201 4.3201 4.3209 4.3209 4.3209 4.3209 4.4102 4.4102 4.4102 4.4102 4.9965 4.9965 4.9965 4.9965 5.1354 5.1354 5.3353 5.3353 5.3353 5.3353 5.5131 5.5131 5.5324 5.5324 5.6360 5.6360 5.6360 5.6360 11.0520 11.0520 11.0520 11.0520 12.0112 12.0112 12.0112 12.0112 12.0453 12.0453 13.2708 13.2708 13.2708 13.2708 13.2916 13.2916 17.0794 17.0794 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 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 ( 4965 PWs) bands (ev): -45.0196 -45.0196 -21.7096 -21.7096 -21.0568 -21.0568 -21.0534 -21.0534 2.8669 2.8669 4.2571 4.2571 4.3552 4.3552 4.3661 4.3661 4.3755 4.3755 4.4532 4.4532 4.4702 4.4702 4.9912 4.9912 5.0002 5.0002 5.1317 5.1317 5.3022 5.3022 5.3268 5.3268 5.4337 5.4337 5.4955 5.4955 5.5451 5.5451 5.6132 5.6132 9.5275 9.5275 11.1260 11.1260 11.8089 11.8089 11.8334 11.8334 12.5725 12.5725 13.2750 13.2750 13.7137 13.7137 13.7343 13.7343 16.6124 16.6124 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 0.4223 0.4223 0.1082 0.1082 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 ( 4977 PWs) bands (ev): -45.0192 -45.0192 -21.7125 -21.7125 -21.0634 -21.0634 -21.0530 -21.0530 3.6303 3.6303 4.3996 4.3996 4.4269 4.4269 4.4889 4.4889 4.5165 4.5165 4.5956 4.5956 4.6107 4.6107 4.9802 4.9802 4.9842 4.9842 5.1118 5.1118 5.2155 5.2155 5.2532 5.2532 5.2580 5.2580 5.3701 5.3701 5.4293 5.4293 5.5995 5.5995 7.3826 7.3826 11.3078 11.3078 11.5091 11.5091 11.5351 11.5351 13.1025 13.1025 13.2700 13.2700 14.7788 14.7788 14.8175 14.8175 15.6876 15.6876 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 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 ( 4950 PWs) bands (ev): -45.0190 -45.0190 -21.7140 -21.7140 -21.0666 -21.0666 -21.0528 -21.0528 4.1624 4.1624 4.4626 4.4626 4.4680 4.4680 4.6407 4.6407 4.6641 4.6641 4.6684 4.6684 4.8407 4.8407 4.9584 4.9584 4.9994 4.9994 5.0522 5.0522 5.0663 5.0663 5.2027 5.2027 5.2796 5.2796 5.4082 5.4082 5.5654 5.5654 5.5994 5.5994 5.7661 5.7661 11.3806 11.3806 11.4090 11.4090 11.4256 11.4256 13.2675 13.2675 13.3777 13.3777 15.2281 15.2281 15.8776 15.8776 15.9822 15.9822 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 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 ( 4959 PWs) bands (ev): -45.0194 -45.0194 -21.7110 -21.7110 -21.0583 -21.0583 -21.0548 -21.0548 3.1372 3.1372 4.3166 4.3166 4.3844 4.3844 4.4056 4.4056 4.4266 4.4266 4.4911 4.4911 4.5348 4.5348 4.9622 4.9622 5.0229 5.0229 5.1366 5.1366 5.2821 5.2821 5.2972 5.2972 5.3559 5.3559 5.4566 5.4566 5.5015 5.5015 5.5630 5.5630 9.6176 9.6176 9.8442 9.8442 11.7524 11.7524 11.8037 11.8037 12.9398 12.9398 13.0849 13.0849 13.5587 13.5587 14.3227 14.3227 16.6031 16.6031 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 0.9790 0.9790 0.5169 0.5169 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 ( 4977 PWs) bands (ev): -45.0190 -45.0190 -21.7137 -21.7137 -21.0640 -21.0640 -21.0550 -21.0550 3.8494 3.8494 4.4526 4.4526 4.4564 4.4564 4.5199 4.5199 4.5498 4.5498 4.6083 4.6083 4.6782 4.6782 4.9339 4.9339 5.0223 5.0223 5.1001 5.1001 5.1654 5.1654 5.2326 5.2326 5.2566 5.2566 5.3552 5.3552 5.4157 5.4157 5.5305 5.5305 7.6502 7.6502 10.1985 10.1985 11.5303 11.5303 11.6516 11.6516 12.8183 12.8183 13.2618 13.2618 14.0208 14.0208 15.3735 15.3735 15.7740 15.7740 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 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 ( 4954 PWs) bands (ev): -45.0188 -45.0188 -21.7150 -21.7150 -21.0670 -21.0670 -21.0548 -21.0548 4.2987 4.2987 4.4957 4.4957 4.5161 4.5161 4.6257 4.6257 4.6673 4.6673 4.6813 4.6813 4.8574 4.8574 4.9176 4.9176 4.9709 4.9709 5.0069 5.0069 5.1015 5.1015 5.1983 5.1983 5.2666 5.2666 5.3599 5.3599 5.5225 5.5225 5.6952 5.6952 6.1527 6.1527 10.6140 10.6140 11.1919 11.1919 11.5447 11.5447 12.8345 12.8345 13.4126 13.4126 14.6952 14.6952 14.9291 14.9291 16.2583 16.2583 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 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 ( 4957 PWs) bands (ev): -45.0186 -45.0186 -21.7160 -21.7160 -21.0670 -21.0670 -21.0572 -21.0572 4.3015 4.3015 4.5209 4.5209 4.5912 4.5912 4.6016 4.6016 4.6327 4.6327 4.6712 4.6712 4.7823 4.7823 4.9126 4.9126 4.9273 4.9273 5.1134 5.1134 5.1615 5.1615 5.1886 5.1886 5.2287 5.2287 5.3337 5.3337 5.4118 5.4118 5.5212 5.5212 8.2004 8.2004 8.5381 8.5381 10.9203 10.9203 11.8647 11.8647 12.3159 12.3159 13.4052 13.4052 13.6839 13.6839 14.7987 14.7987 16.3454 16.3454 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 0.0119 0.0119 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 ( 4964 PWs) bands (ev): -45.0184 -45.0184 -21.7172 -21.7172 -21.0692 -21.0692 -21.0575 -21.0575 4.5096 4.5096 4.5571 4.5571 4.5881 4.5881 4.6410 4.6410 4.6760 4.6760 4.6929 4.6929 4.8847 4.8847 4.9210 4.9210 4.9816 4.9816 5.0213 5.0213 5.1107 5.1107 5.2005 5.2005 5.2301 5.2301 5.2716 5.2716 5.3701 5.3701 6.1001 6.1001 7.0807 7.0807 9.1252 9.1252 10.1137 10.1137 11.8567 11.8567 12.2499 12.2499 13.4356 13.4356 13.8901 13.8901 14.2809 14.2809 17.1444 17.1444 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 0.0214 0.0214 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 ( 4972 PWs) bands (ev): -45.0183 -45.0183 -21.7183 -21.7183 -21.0709 -21.0709 -21.0582 -21.0582 4.5452 4.5452 4.5490 4.5490 4.6157 4.6157 4.6701 4.6701 4.6936 4.6936 4.7018 4.7018 4.9921 4.9921 5.0091 5.0091 5.0213 5.0213 5.0265 5.0265 5.0912 5.0912 5.1016 5.1016 5.1741 5.1741 5.2764 5.2764 5.2953 5.2953 6.5333 6.5333 8.2219 8.2219 8.2227 8.2227 8.7555 8.7555 12.0183 12.0183 12.0255 12.0255 13.4341 13.4341 13.8561 13.8561 14.0648 14.0648 17.2901 17.2901 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 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 0.1667 ( 4950 PWs) bands (ev): -45.0192 -45.0192 -21.7122 -21.7122 -21.0583 -21.0583 -21.0576 -21.0576 3.3885 3.3885 4.3688 4.3688 4.4129 4.4129 4.4360 4.4360 4.4613 4.4613 4.5469 4.5469 4.5951 4.5951 4.9477 4.9477 5.0404 5.0404 5.1363 5.1363 5.2665 5.2665 5.2701 5.2701 5.3007 5.3007 5.3938 5.3938 5.4192 5.4192 5.5698 5.5698 9.7640 9.7640 9.7732 9.7732 10.4144 10.4144 12.2807 12.2807 12.2868 12.2868 13.7500 13.7500 13.7825 13.7825 13.9642 13.9642 17.5402 17.5403 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 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 ( 4974 PWs) bands (ev): -45.0188 -45.0188 -21.7147 -21.7147 -21.0641 -21.0641 -21.0573 -21.0573 3.9990 3.9990 4.4803 4.4803 4.4972 4.4972 4.5410 4.5410 4.5557 4.5557 4.6383 4.6383 4.7585 4.7585 4.9562 4.9562 5.0265 5.0265 5.0986 5.0986 5.1328 5.1328 5.2035 5.2035 5.2636 5.2636 5.3223 5.3223 5.3730 5.3730 5.5351 5.5351 7.9155 7.9155 10.1715 10.1715 10.7808 10.7808 11.5945 11.5945 12.3350 12.3350 13.4631 13.4631 14.2709 14.2709 14.5151 14.5151 16.1862 16.1862 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 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 ( 4968 PWs) bands (ev): -45.0186 -45.0186 -21.7160 -21.7160 -21.0671 -21.0671 -21.0570 -21.0570 4.3130 4.3130 4.5279 4.5279 4.5813 4.5813 4.6098 4.6098 4.6435 4.6435 4.6894 4.6894 4.8131 4.8131 4.9066 4.9066 5.0001 5.0001 5.0313 5.0313 5.1436 5.1436 5.1959 5.1959 5.2476 5.2476 5.3357 5.3357 5.5079 5.5079 5.8467 5.8467 6.4676 6.4676 10.5598 10.5598 11.1228 11.1228 11.1505 11.1505 12.2673 12.2673 13.4591 13.4591 14.5330 14.5330 15.1587 15.1587 15.3169 15.3169 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 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 ( 4953 PWs) bands (ev): -45.0185 -45.0185 -21.7169 -21.7169 -21.0664 -21.0664 -21.0599 -21.0599 4.2458 4.2458 4.5136 4.5136 4.5399 4.5399 4.5576 4.5576 4.6463 4.6463 4.6847 4.6847 4.8978 4.8978 4.9748 4.9748 5.0374 5.0374 5.1018 5.1018 5.1281 5.1281 5.1874 5.1874 5.2364 5.2364 5.2752 5.2752 5.5032 5.5032 5.6175 5.6175 8.5343 8.5343 8.7092 8.7092 11.0135 11.0135 11.0496 11.0496 11.9669 11.9669 13.6089 13.6089 13.7272 13.7272 14.4049 14.4049 15.4199 15.4199 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 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 ( 4958 PWs) bands (ev): -45.0183 -45.0183 -21.7181 -21.7181 -21.0686 -21.0686 -21.0601 -21.0601 4.3738 4.3738 4.4878 4.4878 4.5449 4.5449 4.5775 4.5775 4.6694 4.6694 4.6968 4.6968 4.9220 4.9220 4.9951 4.9951 5.0243 5.0243 5.0773 5.0773 5.1327 5.1327 5.1967 5.1967 5.2158 5.2158 5.2940 5.2940 5.4581 5.4581 6.3522 6.3522 7.3458 7.3458 9.3329 9.3329 10.2798 10.2798 11.4423 11.4423 11.8046 11.8046 13.5110 13.5110 13.6162 13.6162 14.0950 14.0950 15.6787 15.6787 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 0.5014 0.5014 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1667-0.5000-0.5000 ( 4984 PWs) bands (ev): -45.0181 -45.0181 -21.7191 -21.7191 -21.0703 -21.0703 -21.0607 -21.0607 4.4509 4.4509 4.4551 4.4551 4.4858 4.4858 4.5249 4.5249 4.6928 4.6928 4.7226 4.7226 4.9936 4.9936 5.0081 5.0081 5.0457 5.0457 5.0624 5.0624 5.1373 5.1373 5.2016 5.2016 5.2296 5.2296 5.3176 5.3176 5.3943 5.3943 6.9061 6.9061 8.3844 8.3844 8.3904 8.3904 9.0619 9.0619 11.7637 11.7637 11.7638 11.7638 13.2236 13.2236 13.4844 13.4844 13.8670 13.8670 16.0889 16.0889 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 0.9529 0.9529 0.9528 0.9528 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3333 0.3333 0.3333 ( 4941 PWs) bands (ev): -45.0181 -45.0181 -21.7188 -21.7188 -21.0656 -21.0656 -21.0649 -21.0649 4.2361 4.2361 4.4402 4.4402 4.4580 4.4580 4.4739 4.4739 4.6885 4.6885 4.7007 4.7007 4.9150 4.9150 5.0156 5.0156 5.0870 5.0870 5.1259 5.1259 5.1593 5.1593 5.1967 5.1967 5.2513 5.2513 5.3717 5.3717 5.5459 5.5459 6.2287 6.2287 9.1814 9.1814 9.2065 9.2065 9.6331 9.6331 11.2060 11.2060 11.2142 11.2142 12.8837 12.8837 13.9163 13.9163 13.9306 13.9306 15.7976 15.7976 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 k = 0.3333 0.3333-0.5000 ( 4940 PWs) bands (ev): -45.0179 -45.0179 -21.7198 -21.7198 -21.0680 -21.0680 -21.0647 -21.0647 4.2864 4.2864 4.3594 4.3594 4.4232 4.4232 4.4327 4.4327 4.6873 4.6873 4.7043 4.7043 4.9775 4.9775 4.9871 4.9871 5.0662 5.0662 5.1134 5.1134 5.1706 5.1706 5.2080 5.2080 5.3088 5.3088 5.4236 5.4236 5.5267 5.5267 7.0834 7.0834 8.0967 8.0967 9.6704 9.6704 10.4981 10.4981 10.6070 10.6070 10.8787 10.8787 12.3183 12.3183 13.6093 13.6093 14.0741 14.0741 15.5045 15.5045 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 k = 0.3333-0.5000-0.5000 ( 4896 PWs) bands (ev): -45.0177 -45.0177 -21.7207 -21.7207 -21.0689 -21.0689 -21.0657 -21.0657 4.2967 4.2967 4.3139 4.3139 4.3199 4.3199 4.3792 4.3792 4.6914 4.6914 4.7046 4.7046 4.9648 4.9648 5.0346 5.0346 5.0724 5.0724 5.0876 5.0876 5.1809 5.1809 5.2135 5.2135 5.4036 5.4036 5.4928 5.4928 5.5179 5.5179 7.9004 7.9004 8.8714 8.8714 8.8907 8.8907 9.8310 9.8310 11.0212 11.0212 11.0338 11.0338 11.2753 11.2753 13.5815 13.5815 13.8054 13.8054 15.6692 15.6692 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.5000-0.5000-0.5000 ( 4896 PWs) bands (ev): -45.0176 -45.0176 -21.7215 -21.7215 -21.0682 -21.0682 -21.0682 -21.0682 4.2334 4.2334 4.2562 4.2562 4.2562 4.2562 4.3246 4.3246 4.6905 4.6905 4.6905 4.6905 4.9510 4.9510 5.0494 5.0494 5.0899 5.0899 5.0899 5.0899 5.2084 5.2084 5.2084 5.2084 5.4690 5.4690 5.5702 5.5702 5.5702 5.5702 9.3637 9.3637 9.3819 9.3819 9.4078 9.4078 9.4078 9.4078 10.3630 10.3630 10.3630 10.3630 10.3837 10.3837 13.6313 13.6313 13.6313 13.6313 15.5949 15.5949 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 the Fermi energy is 11.8047 ev ! total energy = -560.41492136 Ry Harris-Foulkes estimate = -560.41492136 Ry estimated scf accuracy < 4.7E-09 Ry The total energy is the sum of the following terms: one-electron contribution = -207.11069578 Ry hartree contribution = 157.96934507 Ry xc contribution = -155.87576799 Ry ewald contribution = -355.39746365 Ry smearing contrib. (-TS) = -0.00033901 Ry convergence has been achieved in 9 iterations Writing output data file TiZn3.save init_run : 0.82s CPU 0.91s WALL ( 1 calls) electrons : 29.77s CPU 30.27s WALL ( 1 calls) Called by init_run: wfcinit : 0.69s CPU 0.74s WALL ( 1 calls) potinit : 0.01s CPU 0.01s WALL ( 1 calls) Called by electrons: c_bands : 25.55s CPU 25.94s WALL ( 10 calls) sum_band : 3.73s CPU 3.81s WALL ( 10 calls) v_of_rho : 0.03s CPU 0.03s WALL ( 10 calls) v_h : 0.01s CPU 0.00s WALL ( 10 calls) v_xc : 0.02s CPU 0.03s WALL ( 10 calls) newd : 0.47s CPU 0.49s WALL ( 10 calls) mix_rho : 0.02s CPU 0.02s WALL ( 10 calls) Called by c_bands: init_us_2 : 0.06s CPU 0.06s WALL ( 420 calls) cegterg : 24.35s CPU 24.71s WALL ( 200 calls) Called by sum_band: sum_band:bec : 0.63s CPU 0.64s WALL ( 200 calls) addusdens : 0.14s CPU 0.14s WALL ( 10 calls) Called by *egterg: h_psi : 16.04s CPU 16.32s WALL ( 911 calls) s_psi : 0.74s CPU 0.75s WALL ( 911 calls) g_psi : 0.05s CPU 0.04s WALL ( 691 calls) cdiaghg : 5.71s CPU 5.75s WALL ( 871 calls) cegterg:over : 0.77s CPU 0.80s WALL ( 691 calls) cegterg:upda : 0.65s CPU 0.67s WALL ( 691 calls) cegterg:last : 0.27s CPU 0.29s WALL ( 218 calls) cdiaghg:chol : 0.39s CPU 0.34s WALL ( 871 calls) cdiaghg:inve : 0.17s CPU 0.21s WALL ( 871 calls) cdiaghg:para : 0.38s CPU 0.35s WALL ( 1742 calls) Called by h_psi: h_psi:vloc : 14.02s CPU 14.29s WALL ( 911 calls) h_psi:vnl : 1.95s CPU 1.98s WALL ( 911 calls) add_vuspsi : 0.95s CPU 1.02s WALL ( 911 calls) General routines calbec : 1.28s CPU 1.24s WALL ( 1111 calls) fft : 0.04s CPU 0.04s WALL ( 192 calls) fftw : 15.76s CPU 16.04s WALL ( 152552 calls) Parallel routines fft_scatter : 5.38s CPU 5.44s WALL ( 152744 calls) PWSCF : 32.61s CPU 34.45s WALL This run was terminated on: 21:17:50 5Jan2017 =------------------------------------------------------------------------------= JOB DONE. =------------------------------------------------------------------------------=