Program PWSCF v.5.3.0 (svn rev. 11974) starts on 5Jan2017 at 19:35:48 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 In.rel-pbe-dn-rrkjus_psl.1.0.0.UPF: wavefunction(s) 5S 4D 4D 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 44 44 12 1340 1324 206 Max 45 45 13 1345 1337 211 Sum 1605 1597 465 48297 47937 7497 bravais-lattice index = 14 lattice parameter (alat) = 7.9180 a.u. unit-cell volume = 496.4078 (a.u.)^3 number of atoms/cell = 5 number of atomic types = 3 number of electrons = 54.00 number of Kohn-Sham states= 64 kinetic-energy cutoff = 80.0000 Ry charge density cutoff = 321.0000 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)= 7.917952 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 In read from file: /users/gautes/Pseudo/In.rel-pbe-dn-rrkjus_psl.1.0.0.UPF MD5 check sum: 52ff8a85f9af3f41268f91f861ab85bf Pseudo is Ultrasoft + core correction, Zval = 13.0 Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9656 Using radial grid of 1241 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 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. # 3 for N read from file: /users/gautes/Pseudo/N.rel-pbe-n-rrkjus_psl.1.0.0.UPF MD5 check sum: e87e56825df8daeb07642eb4d268bcfd Pseudo is Ultrasoft + core correction, Zval = 5.0 Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9656 Using radial grid of 1085 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 In 13.00 114.81800 In( 1.00) Ti 12.00 47.86700 Ti( 1.00) N 5.00 14.00670 N( 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: 48297 G-vectors FFT dimensions: ( 45, 45, 45) Smooth grid: 47937 G-vectors FFT dimensions: ( 45, 45, 45) Largest allocated arrays est. size (Mb) dimensions Kohn-Sham Wavefunctions 0.33 Mb ( 340, 64) NL pseudopotentials 0.39 Mb ( 170, 150) Each V/rho on FFT grid 0.06 Mb ( 4050) Each G-vector array 0.01 Mb ( 1345) G-vector shells 0.00 Mb ( 315) Largest temporary arrays est. size (Mb) dimensions Auxiliary wavefunctions 1.33 Mb ( 340, 256) Each subspace H/S matrix 0.06 Mb ( 64, 64) Each matrix 0.29 Mb ( 150, 2, 64) Arrays for rho mixing 0.49 Mb ( 4050, 8) Check: negative/imaginary core charge= -0.000003 0.000000 Initial potential from superposition of free atoms starting charge 53.66125, renormalised to 54.00000 Starting wfc are 26 randomized atomic wfcs + 38 random wfc total cpu time spent up to now is 2.4 secs per-process dynamical memory: 32.7 Mb Self-consistent Calculation iteration # 1 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.00E-02, avg # of iterations = 9.2 total cpu time spent up to now is 10.0 secs total energy = -506.44212064 Ry Harris-Foulkes estimate = -507.29259112 Ry estimated scf accuracy < 1.03474059 Ry iteration # 2 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.92E-03, avg # of iterations = 6.1 total cpu time spent up to now is 15.2 secs total energy = -506.37223541 Ry Harris-Foulkes estimate = -507.88566304 Ry estimated scf accuracy < 4.03290656 Ry iteration # 3 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.92E-03, avg # of iterations = 4.2 total cpu time spent up to now is 18.7 secs total energy = -507.07894653 Ry Harris-Foulkes estimate = -507.08906557 Ry estimated scf accuracy < 0.02682821 Ry iteration # 4 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 4.97E-05, avg # of iterations = 8.0 total cpu time spent up to now is 23.7 secs total energy = -507.08426793 Ry Harris-Foulkes estimate = -507.08573301 Ry estimated scf accuracy < 0.00346835 Ry iteration # 5 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 6.42E-06, avg # of iterations = 5.0 total cpu time spent up to now is 27.5 secs total energy = -507.08494709 Ry Harris-Foulkes estimate = -507.08512896 Ry estimated scf accuracy < 0.00034432 Ry iteration # 6 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 6.38E-07, avg # of iterations = 4.2 total cpu time spent up to now is 31.1 secs total energy = -507.08501387 Ry Harris-Foulkes estimate = -507.08507787 Ry estimated scf accuracy < 0.00011616 Ry iteration # 7 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.15E-07, avg # of iterations = 3.5 total cpu time spent up to now is 34.4 secs total energy = -507.08504426 Ry Harris-Foulkes estimate = -507.08504626 Ry estimated scf accuracy < 0.00000538 Ry iteration # 8 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 9.96E-09, avg # of iterations = 5.7 total cpu time spent up to now is 38.3 secs total energy = -507.08504606 Ry Harris-Foulkes estimate = -507.08504610 Ry estimated scf accuracy < 0.00000010 Ry iteration # 9 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.94E-10, avg # of iterations = 5.4 total cpu time spent up to now is 42.9 secs End of self-consistent calculation k = 0.0000 0.0000 0.0000 ( 6031 PWs) bands (ev): -42.2401 -42.2401 -42.1334 -42.1334 -42.1334 -42.1334 -19.0157 -19.0157 -19.0157 -19.0157 -18.7616 -18.7616 -18.4587 -18.4587 -18.3237 -18.3237 -18.3237 -18.3237 -18.2085 -18.2085 -18.0742 -18.0742 -18.0742 -18.0742 -1.1745 -1.1745 -0.0862 -0.0862 -0.0862 -0.0862 0.7505 0.7505 0.7505 0.7505 0.7619 0.7619 6.8015 6.8015 11.0145 11.0145 11.0145 11.0145 11.0192 11.0192 13.2259 13.2259 13.2259 13.2259 13.3239 13.3239 13.3239 13.3239 13.3311 13.3311 16.1916 16.1916 16.2022 16.2022 16.2022 16.2022 16.2287 16.2287 16.6047 16.6047 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 k = 0.0000 0.0000 0.1667 ( 6015 PWs) bands (ev): -42.2338 -42.2338 -42.1397 -42.1397 -42.1334 -42.1334 -19.0123 -19.0123 -18.9990 -18.9990 -18.7728 -18.7728 -18.4481 -18.4481 -18.3242 -18.3242 -18.3157 -18.3157 -18.2129 -18.2129 -18.1009 -18.1009 -18.0840 -18.0840 -1.0487 -1.0487 -0.0827 -0.0827 -0.0771 -0.0771 0.7551 0.7551 0.7640 0.7640 0.7654 0.7654 6.9853 6.9853 10.4796 10.4796 10.9002 10.9002 10.9066 10.9066 12.8356 12.8356 13.2877 13.2877 13.3224 13.3224 13.3860 13.3860 13.4421 13.4421 15.5128 15.5128 15.7516 15.7516 15.8095 15.8095 16.0894 16.0895 16.8294 16.8294 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 k = 0.0000 0.0000 0.3333 ( 5990 PWs) bands (ev): -42.2175 -42.2175 -42.1558 -42.1558 -42.1332 -42.1332 -19.0054 -19.0054 -18.9549 -18.9549 -18.8075 -18.8075 -18.4232 -18.4232 -18.3142 -18.3142 -18.2933 -18.2933 -18.2272 -18.2272 -18.1672 -18.1672 -18.1043 -18.1043 -0.7795 -0.7795 -0.0759 -0.0759 -0.0592 -0.0592 0.7638 0.7638 0.7729 0.7729 0.7913 0.7913 7.3758 7.3758 9.7708 9.7708 10.7027 10.7027 10.7137 10.7137 11.5686 11.5686 13.1283 13.1283 13.2123 13.2123 13.5244 13.5244 13.9956 13.9956 15.2263 15.2263 15.8309 15.8309 15.8443 15.8443 15.8924 15.8924 16.6993 16.6993 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 k = 0.0000 0.0000-0.5000 ( 5942 PWs) bands (ev): -42.2044 -42.2044 -42.1688 -42.1688 -42.1331 -42.1331 -19.0020 -19.0020 -18.9172 -18.9172 -18.8412 -18.8412 -18.4105 -18.4105 -18.2868 -18.2868 -18.2712 -18.2712 -18.2450 -18.2450 -18.2223 -18.2223 -18.1146 -18.1146 -0.6345 -0.6345 -0.0725 -0.0725 -0.0504 -0.0504 0.7678 0.7678 0.7771 0.7771 0.8051 0.8051 7.5313 7.5313 9.8752 9.8752 10.5479 10.5479 10.6155 10.6155 10.6280 10.6280 13.0293 13.0293 13.1302 13.1302 13.6045 13.6045 14.4118 14.4118 15.2307 15.2307 15.6939 15.6939 16.0915 16.0915 16.1266 16.1266 16.3412 16.3412 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 k = 0.0000 0.1667 0.1667 ( 5976 PWs) bands (ev): -42.2278 -42.2278 -42.1422 -42.1422 -42.1366 -42.1366 -19.0076 -19.0076 -18.9888 -18.9888 -18.7856 -18.7856 -18.4383 -18.4383 -18.3223 -18.3223 -18.3120 -18.3120 -18.2123 -18.2123 -18.1291 -18.1291 -18.0860 -18.0860 -0.9240 -0.9240 -0.0781 -0.0781 -0.0708 -0.0708 0.7611 0.7611 0.7691 0.7691 0.7730 0.7730 7.1656 7.1656 10.2265 10.2265 10.5451 10.5451 10.7814 10.7814 12.7864 12.7864 12.8910 12.8910 13.2032 13.2032 13.6191 13.6191 13.6512 13.6512 15.3768 15.3768 15.4891 15.4891 15.6785 15.6785 16.3074 16.3074 16.6584 16.6584 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 k = 0.0000 0.1667 0.3333 ( 5999 PWs) bands (ev): -42.2123 -42.2123 -42.1562 -42.1562 -42.1378 -42.1378 -19.0010 -19.0010 -18.9559 -18.9559 -18.8225 -18.8225 -18.4172 -18.4172 -18.3150 -18.3150 -18.2952 -18.2952 -18.2152 -18.2152 -18.1792 -18.1792 -18.1055 -18.1055 -0.6577 -0.6577 -0.0710 -0.0710 -0.0559 -0.0559 0.7689 0.7689 0.7757 0.7757 0.7966 0.7966 7.5461 7.5461 9.5841 9.5841 10.2430 10.2430 10.5723 10.5723 11.7003 11.7003 12.8474 12.8474 13.1233 13.1233 13.8364 13.8364 14.1066 14.1066 15.2740 15.2740 15.3161 15.3161 15.8938 15.8938 16.3190 16.3190 16.4766 16.4766 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 k = 0.0000 0.1667-0.5000 ( 5998 PWs) bands (ev): -42.1996 -42.1996 -42.1687 -42.1687 -42.1379 -42.1379 -18.9981 -18.9981 -18.9250 -18.9250 -18.8556 -18.8556 -18.4072 -18.4072 -18.3001 -18.3001 -18.2751 -18.2751 -18.2454 -18.2454 -18.1916 -18.1916 -18.1205 -18.1205 -0.5150 -0.5150 -0.0675 -0.0675 -0.0476 -0.0476 0.7739 0.7739 0.7776 0.7776 0.8092 0.8092 7.6828 7.6828 9.6971 9.6971 9.8698 9.8698 10.4804 10.4804 11.0298 11.0298 12.8316 12.8316 13.0800 13.0800 13.9029 13.9029 14.4908 14.4908 15.1742 15.1742 15.3630 15.3630 16.0338 16.0338 16.2951 16.2951 16.3816 16.3816 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 k = 0.0000 0.3333 0.3333 ( 6010 PWs) bands (ev): -42.1987 -42.1987 -42.1597 -42.1597 -42.1475 -42.1475 -18.9938 -18.9938 -18.9492 -18.9492 -18.8598 -18.8598 -18.4019 -18.4019 -18.3257 -18.3257 -18.2813 -18.2813 -18.2222 -18.2222 -18.1776 -18.1776 -18.1138 -18.1138 -0.4021 -0.4021 -0.0629 -0.0629 -0.0423 -0.0423 0.7725 0.7725 0.7850 0.7850 0.8122 0.8122 7.9469 7.9469 9.0236 9.0236 9.6548 9.6548 10.3436 10.3436 11.8610 11.8610 12.2255 12.2255 13.0661 13.0661 14.3608 14.3608 14.4363 14.4363 14.9977 14.9977 15.1495 15.1495 16.2012 16.2012 16.3678 16.3678 16.5214 16.5219 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 0.1505 0.1505 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.3333-0.5000 ( 6026 PWs) bands (ev): -42.1864 -42.1864 -42.1685 -42.1685 -42.1508 -42.1508 -18.9917 -18.9917 -18.9345 -18.9345 -18.8882 -18.8882 -18.3934 -18.3934 -18.3265 -18.3265 -18.2640 -18.2640 -18.2538 -18.2538 -18.1545 -18.1545 -18.1279 -18.1279 -0.2736 -0.2736 -0.0597 -0.0597 -0.0254 -0.0254 0.7751 0.7751 0.7878 0.7878 0.8225 0.8225 8.0971 8.0971 8.9417 8.9417 9.2831 9.2831 10.2444 10.2444 11.5943 11.5943 12.2586 12.2586 13.0421 13.0421 14.5341 14.5341 14.7668 14.7668 14.9943 14.9943 15.0329 15.0329 15.9428 15.9428 16.4264 16.4264 16.5896 16.6105 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 0.1844 0.1844 0.0131 0.0131 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000-0.5000-0.5000 ( 6024 PWs) bands (ev): -42.1687 -42.1687 -42.1684 -42.1684 -42.1684 -42.1684 -18.9908 -18.9908 -18.9279 -18.9279 -18.9131 -18.9131 -18.3830 -18.3830 -18.3330 -18.3330 -18.2720 -18.2720 -18.2535 -18.2535 -18.1405 -18.1405 -18.1283 -18.1283 -0.1730 -0.1730 -0.0571 -0.0571 0.0163 0.0163 0.7767 0.7767 0.7917 0.7917 0.8319 0.8319 8.5153 8.5153 8.5200 8.5200 8.8891 8.8891 10.1425 10.1425 11.8856 11.8856 11.9897 11.9897 13.0229 13.0229 14.9153 14.9153 14.9243 14.9243 14.9423 14.9423 14.9665 14.9665 15.9644 15.9644 15.9700 15.9700 16.6356 16.6356 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 0.9869 0.9869 0.9749 0.9749 0.9118 0.9118 0.6356 0.6356 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1667 0.1667 0.1667 ( 5992 PWs) bands (ev): -42.2222 -42.2222 -42.1421 -42.1421 -42.1421 -42.1421 -19.0093 -19.0093 -18.9777 -18.9777 -18.7999 -18.7999 -18.4287 -18.4287 -18.3255 -18.3255 -18.3047 -18.3047 -18.2089 -18.2089 -18.1527 -18.1527 -18.0855 -18.0855 -0.8001 -0.8001 -0.0751 -0.0751 -0.0649 -0.0649 0.7630 0.7630 0.7765 0.7765 0.7790 0.7790 7.3408 7.3408 10.1578 10.1578 10.1605 10.1605 10.5173 10.5173 12.6727 12.6727 12.8969 12.8969 12.9497 12.9497 13.7813 13.7813 13.7882 13.7882 15.1316 15.1316 15.6666 15.6666 15.7310 15.7310 16.3837 16.3837 16.4080 16.4080 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 k = 0.1667 0.1667 0.3333 ( 6000 PWs) bands (ev): -42.2076 -42.2076 -42.1565 -42.1565 -42.1420 -42.1420 -19.0071 -19.0071 -18.9528 -18.9528 -18.8382 -18.8382 -18.4099 -18.4099 -18.3268 -18.3268 -18.2859 -18.2859 -18.2087 -18.2087 -18.1842 -18.1842 -18.1007 -18.1007 -0.5361 -0.5361 -0.0689 -0.0689 -0.0519 -0.0519 0.7673 0.7673 0.7824 0.7824 0.8002 0.8002 7.7051 7.7051 9.4670 9.4670 10.0284 10.0284 10.1577 10.1577 11.8283 11.8283 12.7549 12.7549 13.0049 13.0049 14.0386 14.0386 14.1912 14.1912 15.2300 15.2300 15.3743 15.3743 15.8849 15.8850 16.2929 16.2930 16.3824 16.3824 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 k = 0.1667 0.1667-0.5000 ( 6020 PWs) bands (ev): -42.1954 -42.1954 -42.1686 -42.1686 -42.1419 -42.1419 -19.0046 -19.0046 -18.9299 -18.9299 -18.8698 -18.8698 -18.4021 -18.4021 -18.3226 -18.3226 -18.2673 -18.2673 -18.2359 -18.2359 -18.1748 -18.1748 -18.1182 -18.1182 -0.3958 -0.3958 -0.0655 -0.0655 -0.0438 -0.0438 0.7712 0.7712 0.7832 0.7832 0.8119 0.8119 7.8163 7.8163 9.5386 9.5386 9.7426 9.7426 9.9658 9.9658 11.2963 11.2963 12.7265 12.7265 13.0304 13.0304 14.1455 14.1455 14.5524 14.5524 15.1878 15.1878 15.3309 15.3309 15.7128 15.7128 16.3573 16.3574 16.5004 16.5005 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 k = 0.1667 0.3333 0.3333 ( 5997 PWs) bands (ev): -42.1953 -42.1953 -42.1596 -42.1596 -42.1508 -42.1508 -19.0167 -19.0167 -18.9442 -18.9442 -18.8743 -18.8743 -18.3955 -18.3955 -18.3460 -18.3460 -18.2672 -18.2672 -18.2174 -18.2174 -18.1667 -18.1667 -18.1023 -18.1023 -0.2837 -0.2837 -0.0643 -0.0643 -0.0362 -0.0362 0.7656 0.7656 0.7922 0.7922 0.8115 0.8115 8.0684 8.0684 8.9919 8.9919 9.4894 9.4894 9.8597 9.8597 11.9695 11.9695 12.3513 12.3513 12.9776 12.9776 14.4684 14.4684 14.4718 14.4718 15.1563 15.1563 15.2462 15.2462 15.8460 15.8460 16.0493 16.0493 16.4809 16.4824 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 k = 0.1667 0.3333-0.5000 ( 5986 PWs) bands (ev): -42.1839 -42.1839 -42.1684 -42.1684 -42.1531 -42.1531 -19.0203 -19.0203 -18.9343 -18.9343 -18.8988 -18.8988 -18.3890 -18.3890 -18.3532 -18.3532 -18.2543 -18.2543 -18.2308 -18.2308 -18.1431 -18.1431 -18.1142 -18.1142 -0.1679 -0.1679 -0.0615 -0.0615 -0.0082 -0.0082 0.7667 0.7667 0.7933 0.7933 0.8203 0.8203 8.1693 8.1693 8.9155 8.9155 9.1810 9.1810 9.7438 9.7438 11.7872 11.7872 12.3458 12.3458 13.0165 13.0165 14.6579 14.6579 14.7854 14.7854 15.0657 15.0657 15.1631 15.1631 15.5580 15.5580 15.9915 15.9915 16.5844 16.5852 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 0.0012 0.0012 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1667-0.5000-0.5000 ( 5996 PWs) bands (ev): -42.1685 -42.1685 -42.1684 -42.1684 -42.1683 -42.1683 -19.0292 -19.0292 -18.9308 -18.9308 -18.9172 -18.9172 -18.3800 -18.3800 -18.3667 -18.3667 -18.2504 -18.2504 -18.2295 -18.2295 -18.1254 -18.1254 -18.1154 -18.1154 -0.1065 -0.1065 -0.0593 -0.0593 0.0717 0.0717 0.7668 0.7668 0.7956 0.7956 0.8272 0.8272 8.4944 8.4944 8.4974 8.4974 8.8750 8.8750 9.6763 9.6763 12.0487 12.0487 12.1617 12.1617 13.0264 13.0264 14.9287 14.9287 14.9455 14.9455 15.0641 15.0641 15.0771 15.0771 15.5132 15.5132 15.6043 15.6043 16.6626 16.6632 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 0.9657 0.9657 0.8910 0.8910 0.0013 0.0013 0.0005 0.0005 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3333 0.3333 0.3333 ( 5980 PWs) bands (ev): -42.1862 -42.1862 -42.1595 -42.1595 -42.1595 -42.1595 -19.0537 -19.0537 -18.9401 -18.9401 -18.9033 -18.9033 -18.3883 -18.3883 -18.3737 -18.3737 -18.2413 -18.2413 -18.2135 -18.2135 -18.1374 -18.1374 -18.0889 -18.0889 -0.0950 -0.0950 -0.0655 -0.0655 0.0414 0.0414 0.7550 0.7550 0.8062 0.8062 0.8086 0.8086 8.3391 8.3391 8.9207 8.9207 8.9219 8.9219 9.2680 9.2680 12.1491 12.1491 12.6591 12.6591 12.7662 12.7662 14.6898 14.6898 14.6900 14.6900 15.2635 15.2635 15.3384 15.3384 15.3385 15.3385 15.6166 15.6166 16.5626 16.5648 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 k = 0.3333 0.3333-0.5000 ( 5972 PWs) bands (ev): -42.1772 -42.1772 -42.1683 -42.1683 -42.1594 -42.1594 -19.0702 -19.0702 -18.9368 -18.9368 -18.9199 -18.9199 -18.3945 -18.3945 -18.3759 -18.3759 -18.2281 -18.2281 -18.2145 -18.2145 -18.1136 -18.1136 -18.0919 -18.0919 -0.0745 -0.0745 -0.0647 -0.0647 0.1641 0.1641 0.7513 0.7513 0.8037 0.8037 0.8157 0.8157 8.3348 8.3348 8.8274 8.8274 8.8835 8.8835 8.9728 8.9728 12.2471 12.2471 12.5418 12.5418 12.9730 12.9730 14.8835 14.8835 14.9326 14.9326 15.0919 15.0919 15.1476 15.1476 15.1631 15.1631 15.4845 15.4845 16.6323 16.6395 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 0.9987 0.9987 0.9548 0.9548 0.0002 0.0002 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3333-0.5000-0.5000 ( 5988 PWs) bands (ev): -42.1683 -42.1683 -42.1682 -42.1682 -42.1682 -42.1682 -19.0929 -19.0929 -18.9369 -18.9369 -18.9318 -18.9318 -18.4074 -18.4074 -18.3736 -18.3736 -18.2173 -18.2173 -18.2095 -18.2095 -18.0918 -18.0918 -18.0877 -18.0877 -0.0701 -0.0701 -0.0646 -0.0646 0.3035 0.3035 0.7443 0.7443 0.8045 0.8045 0.8168 0.8168 8.4429 8.4429 8.4433 8.4433 8.8190 8.8190 8.8510 8.8510 12.5138 12.5138 12.6580 12.6580 13.0217 13.0217 14.9820 14.9820 14.9930 14.9930 15.0145 15.0145 15.0547 15.0547 15.0597 15.0597 15.2200 15.2200 16.6426 16.6427 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 0.3589 0.3589 0.1991 0.1991 0.0490 0.0490 0.0027 0.0027 0.0019 0.0019 0.0000 0.0000 0.0000 0.0000 k =-0.5000-0.5000-0.5000 ( 6008 PWs) bands (ev): -42.1681 -42.1681 -42.1681 -42.1681 -42.1681 -42.1681 -19.1211 -19.1211 -18.9400 -18.9400 -18.9400 -18.9400 -18.4227 -18.4227 -18.3706 -18.3706 -18.2043 -18.2043 -18.2043 -18.2043 -18.0740 -18.0740 -18.0740 -18.0740 -0.0676 -0.0676 -0.0676 -0.0676 0.4539 0.4539 0.7291 0.7291 0.8095 0.8095 0.8095 0.8095 8.4126 8.4126 8.4133 8.4133 8.4133 8.4133 8.8412 8.8412 12.8369 12.8369 13.0596 13.0596 13.0596 13.0596 14.7848 14.7848 14.7947 14.7947 14.7947 14.7947 15.0706 15.0706 15.0706 15.0706 15.0932 15.0932 16.6415 16.6415 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 0.0008 0.0008 0.0008 0.0008 0.0002 0.0002 0.0000 0.0000 the Fermi energy is 14.9741 ev ! total energy = -507.08504612 Ry Harris-Foulkes estimate = -507.08504613 Ry estimated scf accuracy < 7.4E-09 Ry The total energy is the sum of the following terms: one-electron contribution = -134.85752565 Ry hartree contribution = 97.27140431 Ry xc contribution = -95.22582355 Ry ewald contribution = -374.27283274 Ry smearing contrib. (-TS) = -0.00026849 Ry convergence has been achieved in 9 iterations Writing output data file Ti3InN.save init_run : 0.95s CPU 1.04s WALL ( 1 calls) electrons : 39.85s CPU 40.45s WALL ( 1 calls) Called by init_run: wfcinit : 0.80s CPU 0.83s WALL ( 1 calls) potinit : 0.01s CPU 0.01s WALL ( 1 calls) Called by electrons: c_bands : 35.83s CPU 36.34s WALL ( 9 calls) sum_band : 3.48s CPU 3.53s WALL ( 9 calls) v_of_rho : 0.04s CPU 0.03s WALL ( 10 calls) v_h : 0.00s CPU 0.00s WALL ( 10 calls) v_xc : 0.04s CPU 0.03s WALL ( 10 calls) newd : 0.49s CPU 0.52s WALL ( 10 calls) mix_rho : 0.02s CPU 0.03s WALL ( 9 calls) Called by c_bands: init_us_2 : 0.07s CPU 0.09s WALL ( 380 calls) cegterg : 34.57s CPU 35.01s WALL ( 180 calls) Called by sum_band: sum_band:bec : 0.24s CPU 0.23s WALL ( 180 calls) addusdens : 0.16s CPU 0.16s WALL ( 9 calls) Called by *egterg: h_psi : 19.86s CPU 20.14s WALL ( 1226 calls) s_psi : 0.75s CPU 0.71s WALL ( 1226 calls) g_psi : 0.05s CPU 0.05s WALL ( 1026 calls) cdiaghg : 10.85s CPU 10.89s WALL ( 1206 calls) cegterg:over : 1.32s CPU 1.36s WALL ( 1026 calls) cegterg:upda : 1.32s CPU 1.36s WALL ( 1026 calls) cegterg:last : 0.35s CPU 0.40s WALL ( 200 calls) cdiaghg:chol : 0.59s CPU 0.63s WALL ( 1206 calls) cdiaghg:inve : 0.54s CPU 0.43s WALL ( 1206 calls) cdiaghg:para : 0.72s CPU 0.71s WALL ( 2412 calls) Called by h_psi: h_psi:vloc : 17.27s CPU 17.46s WALL ( 1226 calls) h_psi:vnl : 2.55s CPU 2.60s WALL ( 1226 calls) add_vuspsi : 1.32s CPU 1.37s WALL ( 1226 calls) General routines calbec : 1.54s CPU 1.55s WALL ( 1406 calls) fft : 0.08s CPU 0.06s WALL ( 294 calls) ffts : 0.00s CPU 0.02s WALL ( 76 calls) fftw : 18.84s CPU 19.09s WALL ( 175584 calls) interpolate : 0.01s CPU 0.03s WALL ( 76 calls) Parallel routines fft_scatter : 6.44s CPU 6.60s WALL ( 175954 calls) PWSCF : 43.47s CPU 44.99s WALL This run was terminated on: 19:36:33 5Jan2017 =------------------------------------------------------------------------------= JOB DONE. =------------------------------------------------------------------------------=