Program PWSCF v.5.3.0 (svn rev. 11974) starts on 5Jan2017 at 20:55:53 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 Tl.rel-pbe-dn-rrkjus_psl.1.0.0.UPF: wavefunction(s) 6S 5D 5D 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 1344 1324 206 Max 45 45 13 1349 1340 211 Sum 1605 1597 465 48489 47937 7497 bravais-lattice index = 14 lattice parameter (alat) = 7.9198 a.u. unit-cell volume = 496.7633 (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)= 7.919842 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 Tl read from file: /users/gautes/Pseudo/Tl.rel-pbe-dn-rrkjus_psl.1.0.0.UPF MD5 check sum: cd969aa200d2b9b89aab382fbbb9d684 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 1281 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 Tl 13.00 204.38330 Tl( 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: 48489 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 ( 1346) G-vector shells 0.00 Mb ( 320) 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 53.66220, renormalised to 54.00000 Starting wfc are 26 randomized atomic wfcs + 38 random wfc total cpu time spent up to now is 2.6 secs per-process dynamical memory: 32.8 Mb Self-consistent Calculation iteration # 1 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.00E-02, avg # of iterations = 9.5 total cpu time spent up to now is 10.3 secs total energy = -482.67358162 Ry Harris-Foulkes estimate = -483.59101946 Ry estimated scf accuracy < 1.11156268 Ry iteration # 2 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.06E-03, avg # of iterations = 6.7 total cpu time spent up to now is 15.5 secs total energy = -482.61331258 Ry Harris-Foulkes estimate = -484.19163114 Ry estimated scf accuracy < 4.14546532 Ry iteration # 3 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.06E-03, avg # of iterations = 4.2 total cpu time spent up to now is 18.9 secs total energy = -483.35095078 Ry Harris-Foulkes estimate = -483.36388394 Ry estimated scf accuracy < 0.03335387 Ry iteration # 4 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 6.18E-05, avg # of iterations = 8.4 total cpu time spent up to now is 24.1 secs total energy = -483.35860056 Ry Harris-Foulkes estimate = -483.36044335 Ry estimated scf accuracy < 0.00430637 Ry iteration # 5 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap c_bands: 1 eigenvalues not converged c_bands: 1 eigenvalues not converged ethr = 7.97E-06, avg # of iterations = 7.3 total cpu time spent up to now is 28.4 secs total energy = -483.35927831 Ry Harris-Foulkes estimate = -483.35956320 Ry estimated scf accuracy < 0.00063640 Ry iteration # 6 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.18E-06, avg # of iterations = 5.5 total cpu time spent up to now is 32.4 secs total energy = -483.35941030 Ry Harris-Foulkes estimate = -483.35947234 Ry estimated scf accuracy < 0.00011534 Ry iteration # 7 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.14E-07, avg # of iterations = 3.9 total cpu time spent up to now is 35.7 secs total energy = -483.35943749 Ry Harris-Foulkes estimate = -483.35943900 Ry estimated scf accuracy < 0.00000494 Ry iteration # 8 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 9.15E-09, avg # of iterations = 5.5 total cpu time spent up to now is 39.6 secs total energy = -483.35943935 Ry Harris-Foulkes estimate = -483.35943943 Ry estimated scf accuracy < 0.00000017 Ry iteration # 9 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.23E-10, avg # of iterations = 4.7 total cpu time spent up to now is 43.8 secs total energy = -483.35943943 Ry Harris-Foulkes estimate = -483.35943944 Ry estimated scf accuracy < 0.00000002 Ry iteration # 10 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.12E-11, avg # of iterations = 3.8 total cpu time spent up to now is 47.0 secs End of self-consistent calculation k = 0.0000 0.0000 0.0000 ( 6031 PWs) bands (ev): -41.5865 -41.5865 -41.4798 -41.4798 -41.4798 -41.4798 -18.3669 -18.3669 -18.3669 -18.3669 -18.1085 -18.1085 -17.8177 -17.8177 -17.6703 -17.6703 -17.6703 -17.6703 -17.5531 -17.5531 -17.4261 -17.4261 -17.4261 -17.4261 -0.5425 -0.5425 2.4218 2.4218 2.4218 2.4218 4.4985 4.4985 4.4985 4.4985 4.5589 4.5589 6.5076 6.5076 11.6126 11.6126 11.6573 11.6573 11.6573 11.6573 14.0504 14.0504 14.0504 14.0504 14.1071 14.1071 14.2294 14.2294 14.2294 14.2294 16.2036 16.2036 16.9776 16.9776 16.9776 16.9776 17.0372 17.0372 17.4889 17.4889 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): -41.5802 -41.5802 -41.4860 -41.4860 -41.4797 -41.4797 -18.3635 -18.3635 -18.3502 -18.3502 -18.1203 -18.1203 -17.8064 -17.8064 -17.6714 -17.6714 -17.6624 -17.6624 -17.5575 -17.5575 -17.4527 -17.4527 -17.4360 -17.4360 -0.4157 -0.4157 2.4291 2.4291 2.4403 2.4403 4.5121 4.5121 4.5328 4.5328 4.5682 4.5682 6.6891 6.6891 11.1105 11.1105 11.5348 11.5348 11.5534 11.5534 13.6057 13.6057 14.0093 14.0093 14.0792 14.0792 14.1193 14.1193 14.4135 14.4135 15.9036 15.9036 16.4398 16.4398 16.5585 16.5585 16.8975 16.8975 17.4734 17.4735 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): -41.5638 -41.5638 -41.5022 -41.5022 -41.4796 -41.4796 -18.3568 -18.3568 -18.3059 -18.3059 -18.1563 -18.1563 -17.7792 -17.7792 -17.6641 -17.6641 -17.6401 -17.6401 -17.5720 -17.5720 -17.5183 -17.5183 -17.4563 -17.4563 -0.1442 -0.1442 2.4437 2.4437 2.4766 2.4766 4.5389 4.5389 4.5872 4.5872 4.5990 4.5990 7.1112 7.1112 10.3499 10.3499 11.3697 11.3697 11.3733 11.3733 12.1215 12.1215 13.6953 13.6953 13.9675 13.9675 14.1846 14.1846 14.9221 14.9221 15.8190 15.8190 16.4498 16.4498 16.5649 16.5649 16.6937 16.6937 17.3207 17.3207 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): -41.5508 -41.5508 -41.5152 -41.5152 -41.4795 -41.4795 -18.3534 -18.3534 -18.2679 -18.2679 -18.1909 -18.1909 -17.7642 -17.7642 -17.6416 -17.6416 -17.6185 -17.6185 -17.5895 -17.5895 -17.5705 -17.5705 -17.4667 -17.4667 0.0023 0.0023 2.4510 2.4510 2.4944 2.4944 4.5521 4.5521 4.5970 4.5970 4.6307 4.6307 7.3461 7.3461 10.2798 10.2798 11.1131 11.1131 11.2937 11.2937 11.2964 11.2964 13.5394 13.5394 13.8708 13.8708 14.2245 14.2245 15.3250 15.3250 15.8444 15.8444 16.5892 16.5892 16.7042 16.7042 16.7775 16.7776 16.9566 16.9566 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 ( 6012 PWs) bands (ev): -41.5742 -41.5742 -41.4886 -41.4886 -41.4830 -41.4830 -18.3592 -18.3592 -18.3396 -18.3396 -18.1336 -18.1336 -17.7959 -17.7959 -17.6693 -17.6693 -17.6593 -17.6593 -17.5572 -17.5572 -17.4809 -17.4809 -17.4381 -17.4381 -0.2899 -0.2899 2.4385 2.4385 2.4529 2.4529 4.5301 4.5301 4.5570 4.5570 4.5757 4.5757 6.8647 6.8647 10.8614 10.8614 11.1852 11.1852 11.4277 11.4277 13.3294 13.3294 13.7664 13.7664 13.9312 13.9312 14.3623 14.3623 14.5072 14.5072 15.8939 15.8939 16.1659 16.1659 16.3674 16.3674 17.0555 17.0555 17.3806 17.3806 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): -41.5587 -41.5587 -41.5026 -41.5026 -41.4842 -41.4842 -18.3528 -18.3528 -18.3065 -18.3065 -18.1716 -18.1716 -17.7722 -17.7722 -17.6628 -17.6628 -17.6438 -17.6438 -17.5619 -17.5619 -17.5291 -17.5291 -17.4578 -17.4578 -0.0202 -0.0202 2.4533 2.4533 2.4815 2.4815 4.5565 4.5565 4.5877 4.5877 4.6168 4.6168 7.2718 7.2718 10.1682 10.1682 10.8559 10.8559 11.2267 11.2267 12.2376 12.2376 13.4782 13.4782 13.8383 13.8383 14.5333 14.5333 14.9344 14.9344 15.8901 15.8901 16.0382 16.0382 16.5595 16.5595 17.0377 17.0377 17.1485 17.1485 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): -41.5459 -41.5459 -41.5151 -41.5151 -41.4842 -41.4842 -18.3499 -18.3499 -18.2756 -18.2756 -18.2054 -18.2054 -17.7601 -17.7601 -17.6468 -17.6468 -17.6289 -17.6289 -17.5933 -17.5933 -17.5378 -17.5378 -17.4732 -17.4732 0.1253 0.1253 2.4603 2.4603 2.4960 2.4960 4.5717 4.5717 4.5911 4.5911 4.6466 4.6466 7.4960 7.4960 10.0636 10.0636 10.4977 10.4977 11.1381 11.1381 11.6310 11.6310 13.3937 13.3937 13.7999 13.7999 14.5491 14.5491 15.3071 15.3071 15.7915 15.7915 16.1591 16.1591 16.6932 16.6932 16.9743 16.9743 17.0691 17.0691 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): -41.5450 -41.5450 -41.5061 -41.5061 -41.4939 -41.4939 -18.3467 -18.3467 -18.2990 -18.2990 -18.2094 -18.2094 -17.7548 -17.7548 -17.6723 -17.6723 -17.6312 -17.6312 -17.5730 -17.5730 -17.5242 -17.5242 -17.4667 -17.4667 0.2456 0.2456 2.4698 2.4698 2.4937 2.4937 4.5749 4.5749 4.5966 4.5966 4.6621 4.6621 7.6710 7.6710 9.6534 9.6534 10.1068 10.1068 10.9850 10.9850 12.3269 12.3269 12.9394 12.9394 13.7427 13.7427 15.0929 15.0929 15.1685 15.1685 15.6864 15.6864 15.7803 15.7803 16.9558 16.9558 17.0047 17.0047 17.1905 17.1905 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 0.0214 0.0214 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): -41.5328 -41.5328 -41.5149 -41.5149 -41.4971 -41.4971 -18.3451 -18.3451 -18.2841 -18.2841 -18.2379 -18.2379 -17.7449 -17.7449 -17.6731 -17.6731 -17.6185 -17.6185 -17.6000 -17.6000 -17.5000 -17.5000 -17.4830 -17.4830 0.3892 0.3892 2.4766 2.4766 2.5015 2.5015 4.5806 4.5806 4.6014 4.6014 4.6883 4.6883 7.9210 7.9210 9.5442 9.5442 9.5815 9.5815 10.8806 10.8806 12.1334 12.1334 12.9020 12.9020 13.7225 13.7225 15.2323 15.2323 15.4493 15.4493 15.6142 15.6142 15.7859 15.7859 16.6485 16.6485 17.2124 17.2124 17.2388 17.2388 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 0.8161 0.8161 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000-0.5000-0.5000 ( 6024 PWs) bands (ev): -41.5150 -41.5150 -41.5148 -41.5148 -41.5148 -41.5148 -18.3453 -18.3453 -18.2762 -18.2762 -18.2632 -18.2632 -17.7338 -17.7338 -17.6796 -17.6796 -17.6272 -17.6272 -17.5983 -17.5983 -17.4856 -17.4856 -17.4853 -17.4853 0.5315 0.5315 2.4826 2.4826 2.5065 2.5065 4.5765 4.5765 4.6124 4.6124 4.7130 4.7130 8.3144 8.3144 9.1198 9.1198 9.1649 9.1649 10.7707 10.7707 12.2891 12.2891 12.7426 12.7426 13.7035 13.7035 15.5593 15.5593 15.5830 15.5830 15.6525 15.6525 15.6598 15.6598 16.5976 16.5976 16.9474 16.9474 17.2699 17.2699 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 0.9960 0.9960 0.9777 0.9777 0.2088 0.2088 0.1339 0.1339 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1667 0.1667 0.1667 ( 5992 PWs) bands (ev): -41.5686 -41.5686 -41.4885 -41.4885 -41.4885 -41.4885 -18.3614 -18.3614 -18.3281 -18.3281 -18.1484 -18.1484 -17.7852 -17.7852 -17.6724 -17.6724 -17.6525 -17.6525 -17.5543 -17.5543 -17.5045 -17.5045 -17.4374 -17.4374 -0.1647 -0.1647 2.4447 2.4447 2.4643 2.4643 4.5424 4.5424 4.5755 4.5755 4.5848 4.5848 7.0340 7.0340 10.7968 10.7968 10.8134 10.8134 11.1384 11.1384 13.1107 13.1107 13.6714 13.6714 13.8365 13.8365 14.5191 14.5191 14.5693 14.5693 15.7064 15.7064 16.2703 16.2703 16.4388 16.4388 17.1275 17.1276 17.1797 17.1797 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 0.0050 0.0050 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): -41.5540 -41.5540 -41.5028 -41.5028 -41.4883 -41.4883 -18.3598 -18.3598 -18.3028 -18.3028 -18.1875 -18.1875 -17.7636 -17.7636 -17.6738 -17.6738 -17.6352 -17.6352 -17.5592 -17.5592 -17.5317 -17.5317 -17.4528 -17.4528 0.1038 0.1038 2.4575 2.4575 2.4862 2.4862 4.5608 4.5608 4.5921 4.5921 4.6293 4.6293 7.4225 7.4225 10.0517 10.0517 10.6946 10.6946 10.7247 10.7247 12.3506 12.3506 13.3742 13.3742 13.7760 13.7760 14.7390 14.7390 14.9564 14.9564 15.9011 15.9011 16.0448 16.0448 16.5692 16.5692 16.9706 16.9707 17.1051 17.1054 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): -41.5417 -41.5417 -41.5150 -41.5150 -41.4883 -41.4883 -18.3574 -18.3574 -18.2799 -18.2799 -18.2193 -18.2193 -17.7539 -17.7539 -17.6690 -17.6690 -17.6202 -17.6202 -17.5858 -17.5858 -17.5210 -17.5210 -17.4708 -17.4708 0.2488 0.2488 2.4642 2.4642 2.4967 2.4967 4.5769 4.5769 4.5880 4.5880 4.6568 4.6568 7.6323 7.6323 9.8777 9.8777 10.3595 10.3595 10.6429 10.6429 11.8787 11.8787 13.2990 13.2990 13.7700 13.7700 14.8045 14.8045 15.3059 15.3059 15.8206 15.8206 16.1262 16.1262 16.3919 16.3919 17.0550 17.0550 17.1825 17.1826 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): -41.5416 -41.5416 -41.5060 -41.5060 -41.4971 -41.4971 -18.3709 -18.3709 -18.2933 -18.2933 -18.2235 -18.2235 -17.7467 -17.7467 -17.6924 -17.6924 -17.6175 -17.6175 -17.5702 -17.5702 -17.5133 -17.5133 -17.4542 -17.4542 0.3703 0.3703 2.4669 2.4669 2.4941 2.4941 4.5562 4.5562 4.6105 4.6105 4.6594 4.6594 7.7840 7.7840 9.6387 9.6387 9.9552 9.9552 10.4855 10.4855 12.4306 12.4306 13.0571 13.0571 13.6952 13.6952 15.1613 15.1613 15.1922 15.1922 15.8585 15.8585 15.9232 15.9232 16.6169 16.6169 16.6839 16.6839 17.2002 17.2003 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 ( 6016 PWs) bands (ev): -41.5303 -41.5303 -41.5148 -41.5148 -41.4994 -41.4994 -18.3752 -18.3752 -18.2832 -18.2832 -18.2477 -18.2477 -17.7390 -17.7390 -17.6995 -17.6995 -17.6072 -17.6072 -17.5810 -17.5810 -17.4903 -17.4903 -17.4670 -17.4670 0.5147 0.5147 2.4725 2.4725 2.4970 2.4970 4.5554 4.5554 4.6131 4.6131 4.6803 4.6803 7.9995 7.9995 9.4537 9.4537 9.5608 9.5608 10.3973 10.3973 12.2961 12.2961 13.0041 13.0041 13.7233 13.7233 15.3353 15.3353 15.4493 15.4493 15.7363 15.7363 15.9393 15.9393 16.2840 16.2840 16.7230 16.7230 17.2655 17.2655 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 0.0006 0.0006 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): -41.5149 -41.5149 -41.5147 -41.5147 -41.5147 -41.5147 -18.3850 -18.3850 -18.2789 -18.2789 -18.2661 -18.2661 -17.7295 -17.7295 -17.7125 -17.7125 -17.6054 -17.6054 -17.5772 -17.5772 -17.4714 -17.4714 -17.4702 -17.4702 0.6587 0.6587 2.4777 2.4777 2.4961 2.4961 4.5468 4.5468 4.6200 4.6200 4.6963 4.6963 8.3053 8.3053 9.1248 9.1248 9.1605 9.1605 10.3252 10.3252 12.4257 12.4257 12.9303 12.9303 13.7264 13.7264 15.5543 15.5543 15.5720 15.5720 15.8224 15.8224 15.8357 15.8357 16.2361 16.2361 16.4074 16.4074 17.2991 17.2991 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 0.9972 0.9972 0.9899 0.9899 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 ( 5980 PWs) bands (ev): -41.5326 -41.5326 -41.5059 -41.5059 -41.5058 -41.5058 -18.4095 -18.4095 -18.2884 -18.2884 -18.2516 -18.2516 -17.7361 -17.7361 -17.7211 -17.7211 -17.5919 -17.5919 -17.5677 -17.5677 -17.4852 -17.4852 -17.4400 -17.4400 0.6400 0.6400 2.4644 2.4644 2.4899 2.4899 4.5224 4.5224 4.6379 4.6379 4.6534 4.6534 8.0385 8.0385 9.5945 9.5945 9.5997 9.5997 9.6805 9.6805 12.5874 12.5874 13.2964 13.2964 13.5779 13.5779 15.3690 15.3690 15.3785 15.3785 16.0161 16.0161 16.1050 16.1050 16.1178 16.1178 16.2469 16.2469 17.2803 17.2868 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): -41.5236 -41.5236 -41.5146 -41.5146 -41.5058 -41.5058 -18.4266 -18.4266 -18.2847 -18.2847 -18.2678 -18.2678 -17.7403 -17.7403 -17.7243 -17.7243 -17.5803 -17.5803 -17.5670 -17.5670 -17.4623 -17.4623 -17.4428 -17.4428 0.7871 0.7871 2.4658 2.4658 2.4843 2.4843 4.5073 4.5073 4.6358 4.6358 4.6653 4.6653 8.1813 8.1813 9.2453 9.2453 9.4834 9.4834 9.5736 9.5736 12.6378 12.6378 13.2744 13.2744 13.7218 13.7218 15.5371 15.5371 15.5711 15.5711 15.8733 15.8733 15.9204 15.9204 15.9798 15.9798 16.1862 16.1862 17.3476 17.3486 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 0.9992 0.9992 0.9906 0.9906 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3333-0.5000-0.5000 ( 5988 PWs) bands (ev): -41.5146 -41.5146 -41.5146 -41.5146 -41.5146 -41.5146 -18.4499 -18.4499 -18.2844 -18.2844 -18.2794 -18.2794 -17.7530 -17.7530 -17.7215 -17.7215 -17.5707 -17.5707 -17.5608 -17.5608 -17.4406 -17.4406 -17.4390 -17.4390 0.9365 0.9365 2.4661 2.4661 2.4730 2.4730 4.4838 4.4838 4.6392 4.6392 4.6658 4.6658 8.2951 8.2951 9.1160 9.1160 9.1363 9.1363 9.5016 9.5016 12.7890 12.7890 13.4653 13.4653 13.7880 13.7880 15.6422 15.6422 15.6598 15.6598 15.8426 15.8426 15.8618 15.8618 15.8652 15.8652 15.9074 15.9074 17.3549 17.3549 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 0.3609 0.3609 0.1337 0.1337 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.5000-0.5000-0.5000 ( 6008 PWs) bands (ev): -41.5145 -41.5145 -41.5145 -41.5145 -41.5145 -41.5145 -18.4785 -18.4785 -18.2873 -18.2873 -18.2873 -18.2873 -17.7683 -17.7683 -17.7180 -17.7180 -17.5567 -17.5567 -17.5567 -17.5567 -17.4241 -17.4241 -17.4241 -17.4241 1.0903 1.0903 2.4596 2.4596 2.4596 2.4596 4.4509 4.4509 4.6506 4.6506 4.6506 4.6506 8.2944 8.2944 9.1037 9.1037 9.1037 9.1037 9.1258 9.1258 13.0013 13.0013 13.8897 13.8897 13.8897 13.8897 15.6673 15.6673 15.6673 15.6673 15.7028 15.7028 15.7028 15.7028 15.7205 15.7205 15.7232 15.7232 17.3832 17.3832 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 0.0817 0.0817 0.0817 0.0817 0.0065 0.0065 0.0065 0.0065 0.0018 0.0018 0.0015 0.0015 0.0000 0.0000 the Fermi energy is 15.6344 ev ! total energy = -483.35943944 Ry Harris-Foulkes estimate = -483.35943944 Ry estimated scf accuracy < 8.5E-10 Ry The total energy is the sum of the following terms: one-electron contribution = -116.27020612 Ry hartree contribution = 88.39443716 Ry xc contribution = -81.29996962 Ry ewald contribution = -374.18352879 Ry smearing contrib. (-TS) = -0.00017206 Ry convergence has been achieved in 10 iterations Writing output data file Ti3TlN.save init_run : 1.00s CPU 1.07s WALL ( 1 calls) electrons : 43.89s CPU 44.51s WALL ( 1 calls) Called by init_run: wfcinit : 0.81s CPU 0.84s WALL ( 1 calls) potinit : 0.02s CPU 0.01s WALL ( 1 calls) Called by electrons: c_bands : 39.35s CPU 39.88s WALL ( 10 calls) sum_band : 3.92s CPU 3.98s WALL ( 10 calls) v_of_rho : 0.04s CPU 0.03s WALL ( 11 calls) v_h : 0.00s CPU 0.00s WALL ( 11 calls) v_xc : 0.04s CPU 0.03s WALL ( 11 calls) newd : 0.57s CPU 0.58s WALL ( 11 calls) mix_rho : 0.03s CPU 0.03s WALL ( 10 calls) Called by c_bands: init_us_2 : 0.10s CPU 0.11s WALL ( 420 calls) cegterg : 37.96s CPU 38.39s WALL ( 200 calls) Called by sum_band: sum_band:bec : 0.29s CPU 0.26s WALL ( 200 calls) addusdens : 0.18s CPU 0.19s WALL ( 10 calls) Called by *egterg: h_psi : 21.47s CPU 21.66s WALL ( 1410 calls) s_psi : 0.75s CPU 0.77s WALL ( 1410 calls) g_psi : 0.05s CPU 0.06s WALL ( 1190 calls) cdiaghg : 12.10s CPU 12.17s WALL ( 1390 calls) cegterg:over : 1.38s CPU 1.48s WALL ( 1190 calls) cegterg:upda : 1.51s CPU 1.56s WALL ( 1190 calls) cegterg:last : 0.42s CPU 0.42s WALL ( 220 calls) cdiaghg:chol : 0.68s CPU 0.70s WALL ( 1390 calls) cdiaghg:inve : 0.51s CPU 0.47s WALL ( 1390 calls) cdiaghg:para : 0.74s CPU 0.79s WALL ( 2780 calls) Called by h_psi: h_psi:vloc : 18.38s CPU 18.65s WALL ( 1410 calls) h_psi:vnl : 3.02s CPU 2.92s WALL ( 1410 calls) add_vuspsi : 1.52s CPU 1.49s WALL ( 1410 calls) General routines calbec : 1.87s CPU 1.81s WALL ( 1610 calls) fft : 0.07s CPU 0.07s WALL ( 325 calls) ffts : 0.03s CPU 0.02s WALL ( 84 calls) fftw : 20.11s CPU 20.50s WALL ( 188156 calls) interpolate : 0.04s CPU 0.04s WALL ( 84 calls) Parallel routines fft_scatter : 6.76s CPU 6.93s WALL ( 188565 calls) PWSCF : 47.60s CPU 50.23s WALL This run was terminated on: 20:56:43 5Jan2017 =------------------------------------------------------------------------------= JOB DONE. =------------------------------------------------------------------------------=