Program PWSCF v.5.3.0 (svn rev. 11974) starts on 5Jan2017 at 21:15:41 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 Sn.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 43 43 12 1313 1313 204 Max 44 44 13 1318 1318 211 Sum 1581 1581 465 47401 47401 7441 bravais-lattice index = 14 lattice parameter (alat) = 7.8915 a.u. unit-cell volume = 491.4485 (a.u.)^3 number of atoms/cell = 4 number of atomic types = 2 number of electrons = 50.00 number of Kohn-Sham states= 60 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)= 7.891496 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 Sn read from file: /users/gautes/Pseudo/Sn.rel-pbe-dn-rrkjus_psl.1.0.0.UPF MD5 check sum: 9499e19b89e678f7f9f46ad7de03aa82 Pseudo is Ultrasoft + core correction, Zval = 14.0 Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9656 Using radial grid of 1243 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 atomic species valence mass pseudopotential Sn 14.00 118.71000 Sn( 1.00) Ti 12.00 47.86700 Ti( 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: 47401 G-vectors FFT dimensions: ( 45, 45, 45) Largest allocated arrays est. size (Mb) dimensions Kohn-Sham Wavefunctions 0.31 Mb ( 344, 60) NL pseudopotentials 0.36 Mb ( 172, 136) Each V/rho on FFT grid 0.06 Mb ( 4050) Each G-vector array 0.01 Mb ( 1313) G-vector shells 0.00 Mb ( 315) Largest temporary arrays est. size (Mb) dimensions Auxiliary wavefunctions 1.26 Mb ( 344, 240) Each subspace H/S matrix 0.05 Mb ( 60, 60) Each matrix 0.25 Mb ( 136, 2, 60) Arrays for rho mixing 0.49 Mb ( 4050, 8) Initial potential from superposition of free atoms starting charge 49.66309, renormalised to 50.00000 Starting wfc are 18 randomized atomic wfcs + 42 random wfc total cpu time spent up to now is 2.9 secs per-process dynamical memory: 26.0 Mb Self-consistent Calculation iteration # 1 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.00E-02, avg # of iterations = 8.9 Threshold (ethr) on eigenvalues was too large: Diagonalizing with lowered threshold Davidson diagonalization with overlap ethr = 4.69E-04, avg # of iterations = 5.8 total cpu time spent up to now is 13.5 secs total energy = -509.04941177 Ry Harris-Foulkes estimate = -509.21371041 Ry estimated scf accuracy < 0.23749962 Ry iteration # 2 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 4.75E-04, avg # of iterations = 3.2 total cpu time spent up to now is 17.1 secs total energy = -509.11829041 Ry Harris-Foulkes estimate = -509.14993041 Ry estimated scf accuracy < 0.05304274 Ry iteration # 3 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.06E-04, avg # of iterations = 5.7 total cpu time spent up to now is 21.0 secs total energy = -509.13136299 Ry Harris-Foulkes estimate = -509.13153268 Ry estimated scf accuracy < 0.00065668 Ry iteration # 4 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap c_bands: 1 eigenvalues not converged c_bands: 1 eigenvalues not converged c_bands: 2 eigenvalues not converged ethr = 1.31E-06, avg # of iterations = 10.8 total cpu time spent up to now is 27.0 secs total energy = -509.13207554 Ry Harris-Foulkes estimate = -509.13222217 Ry estimated scf accuracy < 0.00029580 Ry iteration # 5 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 5.92E-07, avg # of iterations = 3.3 total cpu time spent up to now is 29.9 secs total energy = -509.13214405 Ry Harris-Foulkes estimate = -509.13215047 Ry estimated scf accuracy < 0.00001599 Ry iteration # 6 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.20E-08, avg # of iterations = 3.6 total cpu time spent up to now is 32.8 secs total energy = -509.13214788 Ry Harris-Foulkes estimate = -509.13214805 Ry estimated scf accuracy < 0.00000079 Ry iteration # 7 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap c_bands: 1 eigenvalues not converged ethr = 1.58E-09, avg # of iterations = 5.5 total cpu time spent up to now is 36.6 secs total energy = -509.13214817 Ry Harris-Foulkes estimate = -509.13214821 Ry estimated scf accuracy < 0.00000009 Ry iteration # 8 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.78E-10, avg # of iterations = 4.4 total cpu time spent up to now is 39.7 secs End of self-consistent calculation k = 0.0000 0.0000 0.0000 ( 6031 PWs) bands (ev): -42.8353 -42.8353 -42.7340 -42.7340 -42.7340 -42.7340 -19.5706 -19.5706 -19.5706 -19.5706 -19.4038 -19.4038 -18.9534 -18.9534 -18.9534 -18.9534 -18.8680 -18.8680 -18.8348 -18.8348 -18.5687 -18.5687 -18.5687 -18.5687 -7.5834 -7.5834 -7.5834 -7.5834 -6.5555 -6.5555 -6.5555 -6.5555 -6.5533 -6.5533 4.4670 4.4670 11.0620 11.0620 12.2441 12.2441 12.2441 12.2441 12.9170 12.9170 12.9170 12.9170 12.9211 12.9211 13.3058 13.3058 13.7137 13.7137 13.7137 13.7137 15.4756 15.4756 15.4756 15.4756 15.5022 15.5022 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 k = 0.0000 0.0000 0.1667 ( 5919 PWs) bands (ev): -42.8293 -42.8293 -42.7399 -42.7399 -42.7339 -42.7339 -19.5684 -19.5684 -19.5567 -19.5567 -19.4091 -19.4091 -18.9535 -18.9535 -18.9470 -18.9470 -18.8723 -18.8723 -18.8267 -18.8267 -18.5917 -18.5917 -18.5762 -18.5762 -7.5820 -7.5820 -7.5798 -7.5798 -6.5538 -6.5538 -6.5516 -6.5516 -6.5504 -6.5504 4.6938 4.6938 10.8732 10.8732 11.6201 11.6201 12.4705 12.4705 12.5195 12.5195 12.6307 12.6307 13.0045 13.0045 13.6977 13.6977 13.8506 13.8506 13.9416 13.9416 15.3387 15.3387 15.7921 15.7922 15.8260 15.8260 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 0.9998 0.9998 0.8483 0.8483 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.0000 0.3333 ( 5918 PWs) bands (ev): -42.8137 -42.8137 -42.7553 -42.7553 -42.7337 -42.7337 -19.5639 -19.5639 -19.5212 -19.5212 -19.4274 -19.4274 -18.9576 -18.9576 -18.9293 -18.9293 -18.8853 -18.8853 -18.7931 -18.7931 -18.6514 -18.6514 -18.5917 -18.5917 -7.5792 -7.5792 -7.5726 -7.5726 -6.5511 -6.5511 -6.5475 -6.5475 -6.5403 -6.5403 5.2815 5.2815 9.4915 9.4915 11.8994 11.8994 12.0772 12.0772 12.2240 12.2240 13.0499 13.0499 13.2134 13.2134 14.1107 14.1107 14.1444 14.1444 14.3418 14.3418 15.0142 15.0142 15.8339 15.8341 15.8541 15.8541 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 0.0000 0.0000 k = 0.0000 0.0000-0.5000 ( 5910 PWs) bands (ev): -42.8013 -42.8013 -42.7677 -42.7677 -42.7336 -42.7336 -19.5617 -19.5617 -19.4916 -19.4916 -19.4484 -19.4484 -18.9614 -18.9614 -18.9073 -18.9073 -18.9047 -18.9047 -18.7429 -18.7429 -18.7129 -18.7129 -18.5998 -18.5998 -7.5778 -7.5778 -7.5691 -7.5691 -6.5499 -6.5499 -6.5453 -6.5453 -6.5352 -6.5352 5.7176 5.7176 8.6941 8.6941 11.8898 11.8898 12.0626 12.0626 12.2043 12.2043 13.3491 13.3491 13.4747 13.4747 14.3559 14.3559 14.3579 14.3579 14.5840 14.5840 14.8221 14.8221 15.5620 15.5704 15.5906 15.5906 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 0.0000 0.0000 k = 0.0000 0.1667 0.1667 ( 5928 PWs) bands (ev): -42.8236 -42.8236 -42.7423 -42.7423 -42.7370 -42.7370 -19.5606 -19.5606 -19.5525 -19.5525 -19.4146 -19.4146 -18.9553 -18.9553 -18.9434 -18.9434 -18.8709 -18.8709 -18.8204 -18.8204 -18.6152 -18.6152 -18.5771 -18.5771 -7.5802 -7.5802 -7.5775 -7.5775 -6.5521 -6.5521 -6.5496 -6.5496 -6.5471 -6.5471 4.9103 4.9103 10.8696 10.8696 11.2812 11.2812 11.9730 11.9730 12.3584 12.3584 12.8102 12.8102 13.2150 13.2150 13.6948 13.6948 13.9665 13.9665 14.1127 14.1127 15.5890 15.5890 15.6947 15.6947 15.8639 15.8639 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 0.4720 0.4720 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.1667 0.3333 ( 5949 PWs) bands (ev): -42.8088 -42.8088 -42.7557 -42.7557 -42.7381 -42.7381 -19.5568 -19.5568 -19.5260 -19.5260 -19.4323 -19.4323 -18.9610 -18.9610 -18.9361 -18.9361 -18.8698 -18.8698 -18.7936 -18.7936 -18.6623 -18.6623 -18.5891 -18.5891 -7.5774 -7.5774 -7.5721 -7.5721 -6.5496 -6.5496 -6.5464 -6.5464 -6.5387 -6.5387 5.4653 5.4653 9.6590 9.6590 11.3076 11.3076 12.0376 12.0376 12.1847 12.1847 13.1511 13.1511 13.3783 13.3783 13.9245 13.9245 14.1035 14.1035 14.4639 14.4639 15.2019 15.2019 15.5853 15.5853 15.7946 15.7946 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 0.9513 0.9513 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 ( 5932 PWs) bands (ev): -42.7967 -42.7967 -42.7676 -42.7676 -42.7381 -42.7381 -19.5559 -19.5559 -19.5032 -19.5032 -19.4498 -19.4498 -18.9650 -18.9650 -18.9321 -18.9321 -18.8695 -18.8695 -18.7650 -18.7650 -18.6978 -18.6978 -18.5971 -18.5971 -7.5761 -7.5761 -7.5693 -7.5693 -6.5481 -6.5481 -6.5452 -6.5452 -6.5342 -6.5342 5.8671 5.8671 8.9163 8.9163 11.3749 11.3749 11.9230 11.9230 12.3392 12.3392 13.3971 13.3971 13.6089 13.6089 13.9665 13.9665 14.3863 14.3863 14.6915 14.6915 14.8436 14.8436 15.1348 15.1348 15.7367 15.7396 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 0.4714 0.4714 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 ( 5960 PWs) bands (ev): -42.7959 -42.7959 -42.7590 -42.7590 -42.7473 -42.7473 -19.5483 -19.5483 -19.5244 -19.5244 -19.4479 -19.4479 -18.9742 -18.9742 -18.9294 -18.9294 -18.8596 -18.8596 -18.7827 -18.7827 -18.6867 -18.6867 -18.5859 -18.5859 -7.5742 -7.5742 -7.5707 -7.5707 -6.5496 -6.5496 -6.5427 -6.5427 -6.5340 -6.5340 5.9224 5.9224 9.9304 9.9304 10.2437 10.2437 11.8644 11.8644 12.4474 12.4474 13.2986 13.2986 13.5445 13.5445 13.9391 13.9391 13.9612 13.9612 14.7769 14.7769 15.0755 15.0755 15.5359 15.5359 15.8099 15.8100 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 0.8699 0.8699 0.5690 0.5690 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.3333-0.5000 ( 5952 PWs) bands (ev): -42.7843 -42.7843 -42.7674 -42.7674 -42.7504 -42.7504 -19.5505 -19.5505 -19.5107 -19.5107 -19.4622 -19.4622 -18.9805 -18.9805 -18.9237 -18.9237 -18.8585 -18.8585 -18.7730 -18.7730 -18.7005 -18.7005 -18.5854 -18.5854 -7.5729 -7.5729 -7.5697 -7.5697 -6.5496 -6.5496 -6.5416 -6.5416 -6.5308 -6.5308 6.2324 6.2324 9.4583 9.4583 10.3486 10.3486 11.7840 11.7840 12.5216 12.5216 13.5008 13.5008 13.6276 13.6276 13.6952 13.6952 14.4668 14.4668 14.5617 14.5617 15.0937 15.0937 15.1407 15.1407 15.6175 15.6179 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000-0.5000-0.5000 ( 5912 PWs) bands (ev): -42.7673 -42.7673 -42.7673 -42.7673 -42.7673 -42.7673 -19.5546 -19.5546 -19.4962 -19.4962 -19.4799 -19.4799 -18.9875 -18.9875 -18.9129 -18.9129 -18.8641 -18.8641 -18.7680 -18.7680 -18.7084 -18.7084 -18.5781 -18.5781 -7.5716 -7.5716 -7.5696 -7.5696 -6.5508 -6.5508 -6.5402 -6.5402 -6.5282 -6.5282 6.4704 6.4704 9.7553 9.7553 9.8976 9.8976 11.7197 11.7197 12.4287 12.4287 13.5568 13.5568 13.6756 13.6756 13.6780 13.6780 14.5218 14.5218 14.5318 14.5318 15.2993 15.2993 15.3378 15.3378 15.4545 15.4546 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1667 0.1667 0.1667 ( 5953 PWs) bands (ev): -42.8183 -42.8183 -42.7422 -42.7422 -42.7422 -42.7422 -19.5536 -19.5536 -19.5518 -19.5518 -19.4202 -19.4202 -18.9694 -18.9694 -18.9279 -18.9279 -18.8676 -18.8676 -18.8179 -18.8179 -18.6314 -18.6314 -18.5774 -18.5774 -7.5791 -7.5791 -7.5754 -7.5754 -6.5518 -6.5518 -6.5468 -6.5468 -6.5447 -6.5447 5.1147 5.1147 10.7922 10.7922 11.3619 11.3619 11.4842 11.4842 12.1489 12.1489 13.1628 13.1628 13.1681 13.1681 13.6773 13.6773 14.1146 14.1146 14.1622 14.1622 15.6657 15.6657 15.6887 15.6887 15.8016 15.8016 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1667 0.1667 0.3333 ( 5954 PWs) bands (ev): -42.8044 -42.8044 -42.7559 -42.7559 -42.7421 -42.7421 -19.5533 -19.5533 -19.5311 -19.5311 -19.4376 -19.4376 -18.9839 -18.9839 -18.9149 -18.9149 -18.8609 -18.8609 -18.8035 -18.8035 -18.6598 -18.6598 -18.5867 -18.5867 -7.5766 -7.5766 -7.5715 -7.5715 -6.5502 -6.5502 -6.5442 -6.5442 -6.5376 -6.5376 5.6311 5.6311 9.8002 9.8002 11.1311 11.1311 11.6818 11.6818 12.3291 12.3291 13.2771 13.2771 13.4161 13.4161 13.8596 13.8596 14.1247 14.1247 14.2575 14.2575 15.3858 15.3858 15.6662 15.6662 15.6956 15.6956 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 0.9996 0.9996 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 ( 5930 PWs) bands (ev): -42.7928 -42.7928 -42.7675 -42.7675 -42.7420 -42.7420 -19.5535 -19.5535 -19.5141 -19.5141 -19.4528 -19.4528 -18.9899 -18.9899 -18.9128 -18.9128 -18.8551 -18.8551 -18.7920 -18.7920 -18.6741 -18.6741 -18.5946 -18.5946 -7.5753 -7.5753 -7.5696 -7.5696 -6.5490 -6.5490 -6.5436 -6.5436 -6.5338 -6.5338 5.9933 5.9933 9.1373 9.1373 11.1157 11.1157 11.7747 11.7747 12.4805 12.4805 13.4543 13.4543 13.7043 13.7043 13.8109 13.8109 14.2082 14.2082 14.2153 14.2153 15.2364 15.2364 15.3966 15.3966 15.6283 15.6284 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1667 0.3333 0.3333 ( 5933 PWs) bands (ev): -42.7927 -42.7927 -42.7589 -42.7589 -42.7504 -42.7504 -19.5500 -19.5500 -19.5332 -19.5332 -19.4532 -19.4532 -19.0079 -19.0079 -18.8936 -18.8936 -18.8540 -18.8540 -18.8080 -18.8080 -18.6578 -18.6578 -18.5837 -18.5837 -7.5746 -7.5746 -7.5705 -7.5705 -6.5514 -6.5514 -6.5409 -6.5409 -6.5343 -6.5343 6.0315 6.0315 9.9771 9.9771 10.4591 10.4591 11.6074 11.6074 12.5889 12.5889 13.2401 13.2401 13.6014 13.6014 13.6673 13.6673 14.1099 14.1099 14.3036 14.3036 15.4313 15.4313 15.5295 15.5295 15.7290 15.7293 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1667 0.3333-0.5000 ( 5932 PWs) bands (ev): -42.7819 -42.7819 -42.7673 -42.7673 -42.7526 -42.7526 -19.5529 -19.5529 -19.5254 -19.5254 -19.4654 -19.4654 -19.0170 -19.0170 -18.8884 -18.8884 -18.8508 -18.8508 -18.8059 -18.8059 -18.6568 -18.6568 -18.5835 -18.5835 -7.5735 -7.5735 -7.5703 -7.5703 -6.5519 -6.5519 -6.5401 -6.5401 -6.5319 -6.5319 6.2888 6.2888 9.6846 9.6846 10.4467 10.4467 11.6847 11.6847 12.5930 12.5930 13.3131 13.3131 13.6095 13.6095 13.6239 13.6239 14.2636 14.2636 14.3285 14.3285 15.2285 15.2285 15.4694 15.4694 15.5602 15.5602 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1667-0.5000-0.5000 ( 5948 PWs) bands (ev): -42.7672 -42.7672 -42.7672 -42.7672 -42.7672 -42.7672 -19.5578 -19.5578 -19.5213 -19.5213 -19.4762 -19.4762 -19.0271 -19.0271 -18.8719 -18.8719 -18.8643 -18.8643 -18.8005 -18.8005 -18.6547 -18.6547 -18.5758 -18.5758 -7.5724 -7.5724 -7.5709 -7.5709 -6.5534 -6.5534 -6.5390 -6.5390 -6.5302 -6.5302 6.4687 6.4687 10.0002 10.0002 10.1456 10.1456 11.6670 11.6670 12.3376 12.3376 13.4273 13.4273 13.4435 13.4435 13.7128 13.7128 14.4411 14.4411 14.4497 14.4497 14.9916 14.9916 15.4920 15.4920 15.6626 15.6693 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3333 0.3333 0.3333 ( 5926 PWs) bands (ev): -42.7841 -42.7841 -42.7587 -42.7587 -42.7587 -42.7587 -19.5540 -19.5540 -19.5463 -19.5463 -19.4679 -19.4679 -19.0429 -19.0429 -18.8609 -18.8609 -18.8522 -18.8522 -18.8207 -18.8207 -18.6220 -18.6220 -18.5791 -18.5791 -7.5748 -7.5748 -7.5711 -7.5711 -6.5550 -6.5550 -6.5378 -6.5378 -6.5344 -6.5344 6.2716 6.2716 10.1132 10.1132 10.9725 10.9725 11.1140 11.1140 12.8507 12.8507 13.0330 13.0330 13.0477 13.0477 13.8029 13.8029 14.2532 14.2532 14.2559 14.2559 15.0226 15.0226 15.7067 15.7067 15.7294 15.7295 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3333 0.3333-0.5000 ( 5944 PWs) bands (ev): -42.7756 -42.7756 -42.7671 -42.7671 -42.7587 -42.7587 -19.5586 -19.5586 -19.5481 -19.5481 -19.4774 -19.4774 -19.0560 -19.0560 -18.8691 -18.8691 -18.8351 -18.8351 -18.8189 -18.8189 -18.6077 -18.6077 -18.5776 -18.5776 -7.5743 -7.5743 -7.5720 -7.5720 -6.5567 -6.5567 -6.5372 -6.5372 -6.5335 -6.5335 6.4058 6.4058 10.2675 10.2675 10.6676 10.6676 11.5412 11.5412 12.5867 12.5867 12.7637 12.7637 13.1149 13.1149 13.9223 13.9223 14.3415 14.3415 14.3675 14.3675 14.8343 14.8343 15.6461 15.6461 15.8005 15.8005 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 0.9584 0.9584 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 ( 5944 PWs) bands (ev): -42.7671 -42.7671 -42.7670 -42.7670 -42.7670 -42.7670 -19.5647 -19.5647 -19.5543 -19.5543 -19.4853 -19.4853 -19.0704 -19.0704 -18.8739 -18.8739 -18.8259 -18.8259 -18.8115 -18.8115 -18.5926 -18.5926 -18.5709 -18.5709 -7.5740 -7.5740 -7.5736 -7.5736 -6.5591 -6.5591 -6.5363 -6.5363 -6.5335 -6.5335 6.4669 6.4669 10.6676 10.6676 10.8292 10.8292 11.5565 11.5565 12.1517 12.1517 12.7489 12.7489 12.7894 12.7894 14.1865 14.1865 14.4505 14.4505 14.4625 14.4625 14.6263 14.6263 15.6519 15.6520 15.7138 15.7141 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 0.0000 0.0000 k =-0.5000-0.5000-0.5000 ( 5904 PWs) bands (ev): -42.7670 -42.7670 -42.7670 -42.7670 -42.7670 -42.7670 -19.5683 -19.5683 -19.5683 -19.5683 -19.4921 -19.4921 -19.0861 -19.0861 -18.8804 -18.8804 -18.8090 -18.8090 -18.8090 -18.8090 -18.5682 -18.5682 -18.5682 -18.5682 -7.5749 -7.5749 -7.5749 -7.5749 -6.5622 -6.5622 -6.5350 -6.5350 -6.5350 -6.5350 6.4668 6.4668 11.2782 11.2782 11.5799 11.5799 11.5799 11.5799 12.0601 12.0601 12.0601 12.0601 12.0682 12.0682 14.4809 14.4809 14.4809 14.4809 14.5033 14.5033 14.5634 14.5634 15.5809 15.5809 15.5809 15.5812 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 0.0000 0.0000 the Fermi energy is 13.9650 ev ! total energy = -509.13214819 Ry Harris-Foulkes estimate = -509.13214819 Ry estimated scf accuracy < 2.5E-10 Ry The total energy is the sum of the following terms: one-electron contribution = -154.88545960 Ry hartree contribution = 100.93847072 Ry xc contribution = -91.21031061 Ry ewald contribution = -363.97448879 Ry smearing contrib. (-TS) = -0.00035991 Ry convergence has been achieved in 8 iterations Writing output data file Ti3Sn.save init_run : 1.11s CPU 1.18s WALL ( 1 calls) electrons : 36.25s CPU 40.05s WALL ( 1 calls) Called by init_run: wfcinit : 0.76s CPU 0.79s WALL ( 1 calls) potinit : 0.01s CPU 0.01s WALL ( 1 calls) Called by electrons: c_bands : 32.57s CPU 33.06s WALL ( 9 calls) sum_band : 3.23s CPU 3.29s WALL ( 9 calls) v_of_rho : 0.02s CPU 0.03s WALL ( 9 calls) v_h : 0.00s CPU 0.00s WALL ( 9 calls) v_xc : 0.02s CPU 0.03s WALL ( 9 calls) newd : 0.44s CPU 0.46s WALL ( 9 calls) mix_rho : 0.02s CPU 0.02s WALL ( 9 calls) Called by c_bands: init_us_2 : 0.06s CPU 0.06s WALL ( 380 calls) cegterg : 31.32s CPU 31.76s WALL ( 180 calls) Called by sum_band: sum_band:bec : 0.19s CPU 0.22s WALL ( 180 calls) addusdens : 0.15s CPU 0.15s WALL ( 9 calls) Called by *egterg: h_psi : 18.48s CPU 18.67s WALL ( 1222 calls) s_psi : 0.60s CPU 0.59s WALL ( 1222 calls) g_psi : 0.05s CPU 0.05s WALL ( 1022 calls) cdiaghg : 9.05s CPU 9.32s WALL ( 1182 calls) cegterg:over : 1.28s CPU 1.20s WALL ( 1022 calls) cegterg:upda : 1.24s CPU 1.23s WALL ( 1022 calls) cegterg:last : 0.40s CPU 0.43s WALL ( 217 calls) cdiaghg:chol : 0.49s CPU 0.54s WALL ( 1182 calls) cdiaghg:inve : 0.28s CPU 0.35s WALL ( 1182 calls) cdiaghg:para : 0.59s CPU 0.59s WALL ( 2364 calls) Called by h_psi: h_psi:vloc : 16.11s CPU 16.26s WALL ( 1222 calls) h_psi:vnl : 2.32s CPU 2.35s WALL ( 1222 calls) add_vuspsi : 1.20s CPU 1.23s WALL ( 1222 calls) General routines calbec : 1.39s CPU 1.41s WALL ( 1402 calls) fft : 0.04s CPU 0.04s WALL ( 173 calls) fftw : 17.66s CPU 17.83s WALL ( 164020 calls) Parallel routines fft_scatter : 6.05s CPU 5.98s WALL ( 164193 calls) PWSCF : 39.62s CPU 45.10s WALL This run was terminated on: 21:16:26 5Jan2017 =------------------------------------------------------------------------------= JOB DONE. =------------------------------------------------------------------------------=