Program PWSCF v.5.3.0 (svn rev. 11974) starts on 5Jan2017 at 21: 6: 5 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 Pd.rel-pbe-spn-rrkjus_psl.1.0.0.UPF: wavefunction(s) 4S 5S 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 25 7 1295 571 93 Max 44 26 8 1300 588 96 Sum 1565 925 277 46681 20863 3431 bravais-lattice index = 14 lattice parameter (alat) = 6.0093 a.u. unit-cell volume = 217.0091 (a.u.)^3 number of atoms/cell = 2 number of atomic types = 2 number of electrons = 30.00 number of Kohn-Sham states= 38 kinetic-energy cutoff = 80.0000 Ry charge density cutoff = 545.0000 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)= 6.009329 celldm(2)= 1.000000 celldm(3)= 1.000000 celldm(4)= 0.000000 celldm(5)= 0.000000 celldm(6)= 0.000000 crystal axes: (cart. coord. in units of alat) a(1) = ( 1.000000 0.000000 0.000000 ) a(2) = ( 0.000000 1.000000 0.000000 ) a(3) = ( 0.000000 0.000000 1.000000 ) reciprocal axes: (cart. coord. in units 2 pi/alat) b(1) = ( 1.000000 -0.000000 -0.000000 ) b(2) = ( 0.000000 1.000000 -0.000000 ) b(3) = ( 0.000000 0.000000 1.000000 ) PseudoPot. # 1 for Ti read from file: /users/gautes/Pseudo/Ti.rel-pbe-oncvpsp.UPF MD5 check sum: 490816c065db03488b8f3a1c39de4952 Pseudo is Norm-conserving, Zval = 12.0 Generated using ONCVPSP code by D. R. Hamann Using radial grid of 600 points, 10 beta functions with: l(1) = 0 l(2) = 0 l(3) = 1 l(4) = 1 l(5) = 1 l(6) = 1 l(7) = 2 l(8) = 2 l(9) = 2 l(10) = 2 PseudoPot. # 2 for Pd read from file: /users/gautes/Pseudo/Pd.rel-pbe-spn-rrkjus_psl.1.0.0.UPF MD5 check sum: 7926b04c0aa9b348bf6cb39d90ce6236 Pseudo is Ultrasoft + core correction, Zval = 18.0 Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9656 Using radial grid of 1235 points, 10 beta functions with: l(1) = 0 l(2) = 0 l(3) = 1 l(4) = 1 l(5) = 1 l(6) = 1 l(7) = 2 l(8) = 2 l(9) = 2 l(10) = 2 Q(r) pseudized with 0 coefficients atomic species valence mass pseudopotential Ti 12.00 47.86700 Ti( 1.00) Pd 18.00 106.42000 Pd( 1.00) 48 Sym. Ops., with inversion, found s frac. trans. isym = 1 identity cryst. s( 1) = ( 1 0 0 ) ( 0 1 0 ) ( 0 0 1 ) cart. s( 1) = ( 1.0000000 0.0000000 0.0000000 ) ( 0.0000000 1.0000000 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) isym = 2 180 deg rotation - cart. axis [0,0,1] cryst. s( 2) = ( -1 0 0 ) ( 0 -1 0 ) ( 0 0 1 ) cart. s( 2) = ( -1.0000000 0.0000000 0.0000000 ) ( 0.0000000 -1.0000000 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) isym = 3 180 deg rotation - cart. axis [0,1,0] cryst. s( 3) = ( -1 0 0 ) ( 0 1 0 ) ( 0 0 -1 ) cart. s( 3) = ( -1.0000000 0.0000000 -0.0000000 ) ( 0.0000000 1.0000000 -0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) isym = 4 180 deg rotation - cart. axis [1,0,0] cryst. s( 4) = ( 1 0 0 ) ( 0 -1 0 ) ( 0 0 -1 ) cart. s( 4) = ( 1.0000000 -0.0000000 -0.0000000 ) ( 0.0000000 -1.0000000 0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) isym = 5 180 deg rotation - cart. axis [1,1,0] cryst. s( 5) = ( 0 1 0 ) ( 1 0 0 ) ( 0 0 -1 ) cart. s( 5) = ( 0.0000000 1.0000000 -0.0000000 ) ( 1.0000000 -0.0000000 -0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) isym = 6 180 deg rotation - cart. axis [1,-1,0] cryst. s( 6) = ( 0 -1 0 ) ( -1 0 0 ) ( 0 0 -1 ) cart. s( 6) = ( -0.0000000 -1.0000000 0.0000000 ) ( -1.0000000 0.0000000 -0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) isym = 7 90 deg rotation - cart. axis [0,0,-1] cryst. s( 7) = ( 0 -1 0 ) ( 1 0 0 ) ( 0 0 1 ) cart. s( 7) = ( -0.0000000 1.0000000 0.0000000 ) ( -1.0000000 0.0000000 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) isym = 8 90 deg rotation - cart. axis [0,0,1] cryst. s( 8) = ( 0 1 0 ) ( -1 0 0 ) ( 0 0 1 ) cart. s( 8) = ( 0.0000000 -1.0000000 0.0000000 ) ( 1.0000000 -0.0000000 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) isym = 9 180 deg rotation - cart. axis [1,0,1] cryst. s( 9) = ( 0 0 1 ) ( 0 -1 0 ) ( 1 0 0 ) cart. s( 9) = ( 0.0000000 -0.0000000 1.0000000 ) ( 0.0000000 -1.0000000 0.0000000 ) ( 1.0000000 -0.0000000 -0.0000000 ) isym = 10 180 deg rotation - cart. axis [-1,0,1] cryst. s(10) = ( 0 0 -1 ) ( 0 -1 0 ) ( -1 0 0 ) cart. s(10) = ( -0.0000000 -0.0000000 -1.0000000 ) ( -0.0000000 -1.0000000 0.0000000 ) ( -1.0000000 0.0000000 0.0000000 ) isym = 11 90 deg rotation - cart. axis [0,1,0] cryst. s(11) = ( 0 0 -1 ) ( 0 1 0 ) ( 1 0 0 ) cart. s(11) = ( -0.0000000 0.0000000 1.0000000 ) ( -0.0000000 1.0000000 -0.0000000 ) ( -1.0000000 0.0000000 0.0000000 ) isym = 12 90 deg rotation - cart. axis [0,-1,0] cryst. s(12) = ( 0 0 1 ) ( 0 1 0 ) ( -1 0 0 ) cart. s(12) = ( 0.0000000 0.0000000 -1.0000000 ) ( 0.0000000 1.0000000 -0.0000000 ) ( 1.0000000 -0.0000000 -0.0000000 ) isym = 13 180 deg rotation - cart. axis [0,1,1] cryst. s(13) = ( -1 0 0 ) ( 0 0 1 ) ( 0 1 0 ) cart. s(13) = ( -1.0000000 0.0000000 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) ( 0.0000000 1.0000000 -0.0000000 ) isym = 14 180 deg rotation - cart. axis [0,1,-1] cryst. s(14) = ( -1 0 0 ) ( 0 0 -1 ) ( 0 -1 0 ) cart. s(14) = ( -1.0000000 0.0000000 0.0000000 ) ( 0.0000000 -0.0000000 -1.0000000 ) ( 0.0000000 -1.0000000 0.0000000 ) isym = 15 90 deg rotation - cart. axis [-1,0,0] cryst. s(15) = ( 1 0 0 ) ( 0 0 -1 ) ( 0 1 0 ) cart. s(15) = ( 1.0000000 -0.0000000 0.0000000 ) ( 0.0000000 -0.0000000 1.0000000 ) ( 0.0000000 -1.0000000 0.0000000 ) isym = 16 90 deg rotation - cart. axis [1,0,0] cryst. s(16) = ( 1 0 0 ) ( 0 0 1 ) ( 0 -1 0 ) cart. s(16) = ( 1.0000000 0.0000000 -0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) ( 0.0000000 1.0000000 -0.0000000 ) isym = 17 120 deg rotation - cart. axis [-1,-1,-1] cryst. s(17) = ( 0 0 1 ) ( 1 0 0 ) ( 0 1 0 ) cart. s(17) = ( 0.0000000 1.0000000 -0.0000000 ) ( 0.0000000 -0.0000000 1.0000000 ) ( 1.0000000 -0.0000000 -0.0000000 ) isym = 18 120 deg rotation - cart. axis [-1,1,1] cryst. s(18) = ( 0 0 -1 ) ( -1 0 0 ) ( 0 1 0 ) cart. s(18) = ( -0.0000000 -1.0000000 0.0000000 ) ( -0.0000000 0.0000000 1.0000000 ) ( -1.0000000 0.0000000 0.0000000 ) isym = 19 120 deg rotation - cart. axis [1,1,-1] cryst. s(19) = ( 0 0 -1 ) ( 1 0 0 ) ( 0 -1 0 ) cart. s(19) = ( -0.0000000 1.0000000 -0.0000000 ) ( -0.0000000 0.0000000 -1.0000000 ) ( -1.0000000 0.0000000 0.0000000 ) isym = 20 120 deg rotation - cart. axis [1,-1,1] cryst. s(20) = ( 0 0 1 ) ( -1 0 0 ) ( 0 -1 0 ) cart. s(20) = ( 0.0000000 -1.0000000 -0.0000000 ) ( 0.0000000 -0.0000000 -1.0000000 ) ( 1.0000000 -0.0000000 -0.0000000 ) isym = 21 120 deg rotation - cart. axis [1,1,1] cryst. s(21) = ( 0 1 0 ) ( 0 0 1 ) ( 1 0 0 ) cart. s(21) = ( 0.0000000 0.0000000 1.0000000 ) ( 1.0000000 0.0000000 -0.0000000 ) ( 0.0000000 1.0000000 -0.0000000 ) isym = 22 120 deg rotation - cart. axis [-1,1,-1] cryst. s(22) = ( 0 -1 0 ) ( 0 0 -1 ) ( 1 0 0 ) cart. s(22) = ( -0.0000000 -0.0000000 1.0000000 ) ( -1.0000000 0.0000000 0.0000000 ) ( 0.0000000 -1.0000000 0.0000000 ) isym = 23 120 deg rotation - cart. axis [1,-1,-1] cryst. s(23) = ( 0 -1 0 ) ( 0 0 1 ) ( -1 0 0 ) cart. s(23) = ( -0.0000000 0.0000000 -1.0000000 ) ( -1.0000000 0.0000000 0.0000000 ) ( 0.0000000 1.0000000 -0.0000000 ) isym = 24 120 deg rotation - cart. axis [-1,-1,1] cryst. s(24) = ( 0 1 0 ) ( 0 0 -1 ) ( -1 0 0 ) cart. s(24) = ( 0.0000000 -0.0000000 -1.0000000 ) ( 1.0000000 -0.0000000 -0.0000000 ) ( 0.0000000 -1.0000000 0.0000000 ) isym = 25 inversion cryst. s(25) = ( -1 0 0 ) ( 0 -1 0 ) ( 0 0 -1 ) cart. s(25) = ( -1.0000000 0.0000000 0.0000000 ) ( 0.0000000 -1.0000000 0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) isym = 26 inv. 180 deg rotation - cart. axis [0,0,1] cryst. s(26) = ( 1 0 0 ) ( 0 1 0 ) ( 0 0 -1 ) cart. s(26) = ( 1.0000000 0.0000000 -0.0000000 ) ( 0.0000000 1.0000000 -0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) isym = 27 inv. 180 deg rotation - cart. axis [0,1,0] cryst. s(27) = ( 1 0 0 ) ( 0 -1 0 ) ( 0 0 1 ) cart. s(27) = ( 1.0000000 -0.0000000 0.0000000 ) ( 0.0000000 -1.0000000 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) isym = 28 inv. 180 deg rotation - cart. axis [1,0,0] cryst. s(28) = ( -1 0 0 ) ( 0 1 0 ) ( 0 0 1 ) cart. s(28) = ( -1.0000000 0.0000000 0.0000000 ) ( 0.0000000 1.0000000 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) isym = 29 inv. 180 deg rotation - cart. axis [1,1,0] cryst. s(29) = ( 0 -1 0 ) ( -1 0 0 ) ( 0 0 1 ) cart. s(29) = ( -0.0000000 -1.0000000 0.0000000 ) ( -1.0000000 0.0000000 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) isym = 30 inv. 180 deg rotation - cart. axis [1,-1,0] cryst. s(30) = ( 0 1 0 ) ( 1 0 0 ) ( 0 0 1 ) cart. s(30) = ( 0.0000000 1.0000000 -0.0000000 ) ( 1.0000000 -0.0000000 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) isym = 31 inv. 90 deg rotation - cart. axis [0,0,-1] cryst. s(31) = ( 0 1 0 ) ( -1 0 0 ) ( 0 0 -1 ) cart. s(31) = ( 0.0000000 -1.0000000 -0.0000000 ) ( 1.0000000 -0.0000000 -0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) isym = 32 inv. 90 deg rotation - cart. axis [0,0,1] cryst. s(32) = ( 0 -1 0 ) ( 1 0 0 ) ( 0 0 -1 ) cart. s(32) = ( -0.0000000 1.0000000 -0.0000000 ) ( -1.0000000 0.0000000 -0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) isym = 33 inv. 180 deg rotation - cart. axis [1,0,1] cryst. s(33) = ( 0 0 -1 ) ( 0 1 0 ) ( -1 0 0 ) cart. s(33) = ( -0.0000000 0.0000000 -1.0000000 ) ( -0.0000000 1.0000000 -0.0000000 ) ( -1.0000000 0.0000000 0.0000000 ) isym = 34 inv. 180 deg rotation - cart. axis [-1,0,1] cryst. s(34) = ( 0 0 1 ) ( 0 1 0 ) ( 1 0 0 ) cart. s(34) = ( 0.0000000 0.0000000 1.0000000 ) ( 0.0000000 1.0000000 -0.0000000 ) ( 1.0000000 -0.0000000 -0.0000000 ) isym = 35 inv. 90 deg rotation - cart. axis [0,1,0] cryst. s(35) = ( 0 0 1 ) ( 0 -1 0 ) ( -1 0 0 ) cart. s(35) = ( 0.0000000 -0.0000000 -1.0000000 ) ( 0.0000000 -1.0000000 0.0000000 ) ( 1.0000000 -0.0000000 -0.0000000 ) isym = 36 inv. 90 deg rotation - cart. axis [0,-1,0] cryst. s(36) = ( 0 0 -1 ) ( 0 -1 0 ) ( 1 0 0 ) cart. s(36) = ( -0.0000000 -0.0000000 1.0000000 ) ( -0.0000000 -1.0000000 0.0000000 ) ( -1.0000000 0.0000000 0.0000000 ) isym = 37 inv. 180 deg rotation - cart. axis [0,1,1] cryst. s(37) = ( 1 0 0 ) ( 0 0 -1 ) ( 0 -1 0 ) cart. s(37) = ( 1.0000000 -0.0000000 -0.0000000 ) ( 0.0000000 -0.0000000 -1.0000000 ) ( 0.0000000 -1.0000000 0.0000000 ) isym = 38 inv. 180 deg rotation - cart. axis [0,1,-1] cryst. s(38) = ( 1 0 0 ) ( 0 0 1 ) ( 0 1 0 ) cart. s(38) = ( 1.0000000 0.0000000 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) ( 0.0000000 1.0000000 -0.0000000 ) isym = 39 inv. 90 deg rotation - cart. axis [-1,0,0] cryst. s(39) = ( -1 0 0 ) ( 0 0 1 ) ( 0 -1 0 ) cart. s(39) = ( -1.0000000 0.0000000 -0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) ( 0.0000000 1.0000000 -0.0000000 ) isym = 40 inv. 90 deg rotation - cart. axis [1,0,0] cryst. s(40) = ( -1 0 0 ) ( 0 0 -1 ) ( 0 1 0 ) cart. s(40) = ( -1.0000000 0.0000000 0.0000000 ) ( 0.0000000 -0.0000000 1.0000000 ) ( 0.0000000 -1.0000000 0.0000000 ) isym = 41 inv. 120 deg rotation - cart. axis [-1,-1,-1] cryst. s(41) = ( 0 0 -1 ) ( -1 0 0 ) ( 0 -1 0 ) cart. s(41) = ( -0.0000000 -1.0000000 0.0000000 ) ( -0.0000000 0.0000000 -1.0000000 ) ( -1.0000000 0.0000000 0.0000000 ) isym = 42 inv. 120 deg rotation - cart. axis [-1,1,1] cryst. s(42) = ( 0 0 1 ) ( 1 0 0 ) ( 0 -1 0 ) cart. s(42) = ( 0.0000000 1.0000000 -0.0000000 ) ( 0.0000000 -0.0000000 -1.0000000 ) ( 1.0000000 -0.0000000 -0.0000000 ) isym = 43 inv. 120 deg rotation - cart. axis [1,1,-1] cryst. s(43) = ( 0 0 1 ) ( -1 0 0 ) ( 0 1 0 ) cart. s(43) = ( 0.0000000 -1.0000000 0.0000000 ) ( 0.0000000 -0.0000000 1.0000000 ) ( 1.0000000 -0.0000000 -0.0000000 ) isym = 44 inv. 120 deg rotation - cart. axis [1,-1,1] cryst. s(44) = ( 0 0 -1 ) ( 1 0 0 ) ( 0 1 0 ) cart. s(44) = ( -0.0000000 1.0000000 0.0000000 ) ( -0.0000000 0.0000000 1.0000000 ) ( -1.0000000 0.0000000 0.0000000 ) isym = 45 inv. 120 deg rotation - cart. axis [1,1,1] cryst. s(45) = ( 0 -1 0 ) ( 0 0 -1 ) ( -1 0 0 ) cart. s(45) = ( -0.0000000 -0.0000000 -1.0000000 ) ( -1.0000000 0.0000000 0.0000000 ) ( 0.0000000 -1.0000000 0.0000000 ) isym = 46 inv. 120 deg rotation - cart. axis [-1,1,-1] cryst. s(46) = ( 0 1 0 ) ( 0 0 1 ) ( -1 0 0 ) cart. s(46) = ( 0.0000000 0.0000000 -1.0000000 ) ( 1.0000000 0.0000000 -0.0000000 ) ( 0.0000000 1.0000000 -0.0000000 ) isym = 47 inv. 120 deg rotation - cart. axis [1,-1,-1] cryst. s(47) = ( 0 1 0 ) ( 0 0 -1 ) ( 1 0 0 ) cart. s(47) = ( 0.0000000 -0.0000000 1.0000000 ) ( 1.0000000 -0.0000000 -0.0000000 ) ( 0.0000000 -1.0000000 0.0000000 ) isym = 48 inv. 120 deg rotation - cart. axis [-1,-1,1] cryst. s(48) = ( 0 -1 0 ) ( 0 0 1 ) ( 1 0 0 ) cart. s(48) = ( -0.0000000 0.0000000 1.0000000 ) ( -1.0000000 0.0000000 0.0000000 ) ( 0.0000000 1.0000000 -0.0000000 ) double point group O_h (m-3m) there are 16 classes and 6 irreducible representations the character table: E -E 8C3 -8C3 3C2 6C4 -6C4 6C2' i -i 8S6 -8S6 -3C2 -6C2' G_6+ 2.00 -2.00 1.00 -1.00 0.00 1.41 -1.41 0.00 2.00 -2.00 1.00 -1.00 G_7+ 2.00 -2.00 1.00 -1.00 0.00 -1.41 1.41 0.00 2.00 -2.00 1.00 -1.00 G_8+ 4.00 -4.00 -1.00 1.00 0.00 0.00 0.00 0.00 4.00 -4.00 -1.00 1.00 G_6- 2.00 -2.00 1.00 -1.00 0.00 1.41 -1.41 0.00 -2.00 2.00 -1.00 1.00 G_7- 2.00 -2.00 1.00 -1.00 0.00 -1.41 1.41 0.00 -2.00 2.00 -1.00 1.00 G_8- 4.00 -4.00 -1.00 1.00 0.00 0.00 0.00 0.00 -4.00 4.00 1.00 -1.00 3s_h 6S4 -6S4 6s_d -3s_h -6s_d G_6+ 0.00 1.41 -1.41 0.00 G_7+ 0.00 -1.41 1.41 0.00 G_8+ 0.00 0.00 0.00 0.00 G_6- 0.00 -1.41 1.41 0.00 G_7- 0.00 1.41 -1.41 0.00 G_8- 0.00 0.00 0.00 0.00 the symmetry operations in each class and the name of the first element: E 1 identity -E -1 identity E 8C3 17 19 20 18 24 21 22 23 120 deg rotation - cart. axis [-1,-1,-1] -8C3 -17 -19 -20 -18 -24 -21 -22 -23 120 deg rotation - cart. axis [-1,-1,-1] E 3C2 -3C2 2 -2 4 -4 3 -3 180 deg rotation - cart. axis [0,0,1] 6C4 7 8 15 16 12 11 90 deg rotation - cart. axis [0,0,-1] -6C4 -7 -8 -15 -16 -12 -11 90 deg rotation - cart. axis [0,0,-1] E 6C2'-6C2' 5 -5 6 -6 14 -13 -14 13 -10 -9 10 9 180 deg rotation - cart. axis [1,1,0] i 25 inversion -i -25 inversion E 8S6 41 43 44 42 48 45 46 47 inv. 120 deg rotation - cart. axis [-1,-1,-1] -8S6 -41 -43 -44 -42 -48 -45 -46 -47 inv. 120 deg rotation - cart. axis [-1,-1,-1] E 3s_h-3s_h 26 -26 28 -28 27 -27 inv. 180 deg rotation - cart. axis [0,0,1] 6S4 31 32 39 40 36 35 inv. 90 deg rotation - cart. axis [0,0,-1] -6S4 -31 -32 -39 -40 -36 -35 inv. 90 deg rotation - cart. axis [0,0,-1] E 6s_d-6s_d 29 -29 30 -30 38 -37 -38 37 -34 -33 34 33 inv. 180 deg rotation - cart. axis [1,1,0] Cartesian axes number of k points= 35 Fermi-Dirac smearing, width (Ry)= 0.0010 cart. coord. in units 2pi/alat k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0019531 k( 2) = ( 0.0000000 0.0000000 0.1250000), wk = 0.0117188 k( 3) = ( 0.0000000 0.0000000 0.2500000), wk = 0.0117188 k( 4) = ( 0.0000000 0.0000000 0.3750000), wk = 0.0117188 k( 5) = ( 0.0000000 0.0000000 -0.5000000), wk = 0.0058594 k( 6) = ( 0.0000000 0.1250000 0.1250000), wk = 0.0234375 k( 7) = ( 0.0000000 0.1250000 0.2500000), wk = 0.0468750 k( 8) = ( 0.0000000 0.1250000 0.3750000), wk = 0.0468750 k( 9) = ( 0.0000000 0.1250000 -0.5000000), wk = 0.0234375 k( 10) = ( 0.0000000 0.2500000 0.2500000), wk = 0.0234375 k( 11) = ( 0.0000000 0.2500000 0.3750000), wk = 0.0468750 k( 12) = ( 0.0000000 0.2500000 -0.5000000), wk = 0.0234375 k( 13) = ( 0.0000000 0.3750000 0.3750000), wk = 0.0234375 k( 14) = ( 0.0000000 0.3750000 -0.5000000), wk = 0.0234375 k( 15) = ( 0.0000000 -0.5000000 -0.5000000), wk = 0.0058594 k( 16) = ( 0.1250000 0.1250000 0.1250000), wk = 0.0156250 k( 17) = ( 0.1250000 0.1250000 0.2500000), wk = 0.0468750 k( 18) = ( 0.1250000 0.1250000 0.3750000), wk = 0.0468750 k( 19) = ( 0.1250000 0.1250000 -0.5000000), wk = 0.0234375 k( 20) = ( 0.1250000 0.2500000 0.2500000), wk = 0.0468750 k( 21) = ( 0.1250000 0.2500000 0.3750000), wk = 0.0937500 k( 22) = ( 0.1250000 0.2500000 -0.5000000), wk = 0.0468750 k( 23) = ( 0.1250000 0.3750000 0.3750000), wk = 0.0468750 k( 24) = ( 0.1250000 0.3750000 -0.5000000), wk = 0.0468750 k( 25) = ( 0.1250000 -0.5000000 -0.5000000), wk = 0.0117188 k( 26) = ( 0.2500000 0.2500000 0.2500000), wk = 0.0156250 k( 27) = ( 0.2500000 0.2500000 0.3750000), wk = 0.0468750 k( 28) = ( 0.2500000 0.2500000 -0.5000000), wk = 0.0234375 k( 29) = ( 0.2500000 0.3750000 0.3750000), wk = 0.0468750 k( 30) = ( 0.2500000 0.3750000 -0.5000000), wk = 0.0468750 k( 31) = ( 0.2500000 -0.5000000 -0.5000000), wk = 0.0117188 k( 32) = ( 0.3750000 0.3750000 0.3750000), wk = 0.0156250 k( 33) = ( 0.3750000 0.3750000 -0.5000000), wk = 0.0234375 k( 34) = ( 0.3750000 -0.5000000 -0.5000000), wk = 0.0117188 k( 35) = ( -0.5000000 -0.5000000 -0.5000000), wk = 0.0019531 cryst. coord. k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0019531 k( 2) = ( 0.0000000 0.0000000 0.1250000), wk = 0.0117188 k( 3) = ( 0.0000000 0.0000000 0.2500000), wk = 0.0117188 k( 4) = ( 0.0000000 0.0000000 0.3750000), wk = 0.0117188 k( 5) = ( 0.0000000 0.0000000 -0.5000000), wk = 0.0058594 k( 6) = ( 0.0000000 0.1250000 0.1250000), wk = 0.0234375 k( 7) = ( 0.0000000 0.1250000 0.2500000), wk = 0.0468750 k( 8) = ( 0.0000000 0.1250000 0.3750000), wk = 0.0468750 k( 9) = ( 0.0000000 0.1250000 -0.5000000), wk = 0.0234375 k( 10) = ( 0.0000000 0.2500000 0.2500000), wk = 0.0234375 k( 11) = ( 0.0000000 0.2500000 0.3750000), wk = 0.0468750 k( 12) = ( 0.0000000 0.2500000 -0.5000000), wk = 0.0234375 k( 13) = ( 0.0000000 0.3750000 0.3750000), wk = 0.0234375 k( 14) = ( 0.0000000 0.3750000 -0.5000000), wk = 0.0234375 k( 15) = ( 0.0000000 -0.5000000 -0.5000000), wk = 0.0058594 k( 16) = ( 0.1250000 0.1250000 0.1250000), wk = 0.0156250 k( 17) = ( 0.1250000 0.1250000 0.2500000), wk = 0.0468750 k( 18) = ( 0.1250000 0.1250000 0.3750000), wk = 0.0468750 k( 19) = ( 0.1250000 0.1250000 -0.5000000), wk = 0.0234375 k( 20) = ( 0.1250000 0.2500000 0.2500000), wk = 0.0468750 k( 21) = ( 0.1250000 0.2500000 0.3750000), wk = 0.0937500 k( 22) = ( 0.1250000 0.2500000 -0.5000000), wk = 0.0468750 k( 23) = ( 0.1250000 0.3750000 0.3750000), wk = 0.0468750 k( 24) = ( 0.1250000 0.3750000 -0.5000000), wk = 0.0468750 k( 25) = ( 0.1250000 -0.5000000 -0.5000000), wk = 0.0117188 k( 26) = ( 0.2500000 0.2500000 0.2500000), wk = 0.0156250 k( 27) = ( 0.2500000 0.2500000 0.3750000), wk = 0.0468750 k( 28) = ( 0.2500000 0.2500000 -0.5000000), wk = 0.0234375 k( 29) = ( 0.2500000 0.3750000 0.3750000), wk = 0.0468750 k( 30) = ( 0.2500000 0.3750000 -0.5000000), wk = 0.0468750 k( 31) = ( 0.2500000 -0.5000000 -0.5000000), wk = 0.0117188 k( 32) = ( 0.3750000 0.3750000 0.3750000), wk = 0.0156250 k( 33) = ( 0.3750000 0.3750000 -0.5000000), wk = 0.0234375 k( 34) = ( 0.3750000 -0.5000000 -0.5000000), wk = 0.0117188 k( 35) = ( -0.5000000 -0.5000000 -0.5000000), wk = 0.0019531 Dense grid: 46681 G-vectors FFT dimensions: ( 45, 45, 45) Smooth grid: 20863 G-vectors FFT dimensions: ( 36, 36, 36) Largest allocated arrays est. size (Mb) dimensions Kohn-Sham Wavefunctions 0.10 Mb ( 164, 38) NL pseudopotentials 0.09 Mb ( 82, 68) Each V/rho on FFT grid 0.06 Mb ( 4050) Each G-vector array 0.01 Mb ( 1300) G-vector shells 0.00 Mb ( 306) Largest temporary arrays est. size (Mb) dimensions Auxiliary wavefunctions 0.38 Mb ( 164, 152) Each subspace H/S matrix 0.02 Mb ( 38, 38) Each matrix 0.08 Mb ( 68, 2, 38) Arrays for rho mixing 0.49 Mb ( 4050, 8) Initial potential from superposition of free atoms starting charge 29.88768, renormalised to 30.00000 Starting wfc are 20 randomized atomic wfcs + 18 random wfc total cpu time spent up to now is 1.8 secs per-process dynamical memory: 21.2 Mb Self-consistent Calculation iteration # 1 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.00E-02, avg # of iterations = 7.4 total cpu time spent up to now is 4.8 secs total energy = -374.67092331 Ry Harris-Foulkes estimate = -374.99531182 Ry estimated scf accuracy < 0.38974241 Ry iteration # 2 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.30E-03, avg # of iterations = 4.2 total cpu time spent up to now is 7.1 secs total energy = -372.88434141 Ry Harris-Foulkes estimate = -376.17550755 Ry estimated scf accuracy < 23.42523835 Ry iteration # 3 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.30E-03, avg # of iterations = 3.4 total cpu time spent up to now is 9.0 secs total energy = -374.93906188 Ry Harris-Foulkes estimate = -374.96167912 Ry estimated scf accuracy < 0.19359532 Ry iteration # 4 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 6.45E-04, avg # of iterations = 1.0 total cpu time spent up to now is 10.1 secs total energy = -374.93001876 Ry Harris-Foulkes estimate = -374.94454407 Ry estimated scf accuracy < 0.08546961 Ry iteration # 5 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.85E-04, avg # of iterations = 1.3 total cpu time spent up to now is 11.3 secs total energy = -374.93266575 Ry Harris-Foulkes estimate = -374.93383972 Ry estimated scf accuracy < 0.01415365 Ry iteration # 6 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 4.72E-05, avg # of iterations = 2.0 total cpu time spent up to now is 12.6 secs total energy = -374.93227791 Ry Harris-Foulkes estimate = -374.93312356 Ry estimated scf accuracy < 0.00716839 Ry iteration # 7 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.39E-05, avg # of iterations = 1.2 total cpu time spent up to now is 13.8 secs total energy = -374.93190836 Ry Harris-Foulkes estimate = -374.93246845 Ry estimated scf accuracy < 0.00238049 Ry iteration # 8 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 7.93E-06, avg # of iterations = 2.9 total cpu time spent up to now is 15.2 secs total energy = -374.93222237 Ry Harris-Foulkes estimate = -374.93222713 Ry estimated scf accuracy < 0.00002808 Ry iteration # 9 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 9.36E-08, avg # of iterations = 3.0 total cpu time spent up to now is 16.8 secs total energy = -374.93222370 Ry Harris-Foulkes estimate = -374.93222653 Ry estimated scf accuracy < 0.00001420 Ry iteration # 10 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 4.73E-08, avg # of iterations = 3.5 total cpu time spent up to now is 18.6 secs total energy = -374.93219944 Ry Harris-Foulkes estimate = -374.93226431 Ry estimated scf accuracy < 0.00025748 Ry iteration # 11 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 4.73E-08, avg # of iterations = 3.2 total cpu time spent up to now is 20.3 secs total energy = -374.93222234 Ry Harris-Foulkes estimate = -374.93222354 Ry estimated scf accuracy < 0.00000366 Ry iteration # 12 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.22E-08, avg # of iterations = 2.4 total cpu time spent up to now is 21.7 secs total energy = -374.93222293 Ry Harris-Foulkes estimate = -374.93222298 Ry estimated scf accuracy < 0.00000011 Ry iteration # 13 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.51E-10, avg # of iterations = 3.3 total cpu time spent up to now is 23.4 secs total energy = -374.93222296 Ry Harris-Foulkes estimate = -374.93222299 Ry estimated scf accuracy < 0.00000012 Ry iteration # 14 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.51E-10, avg # of iterations = 2.0 total cpu time spent up to now is 24.7 secs End of self-consistent calculation k = 0.0000 0.0000 0.0000 ( 2601 PWs) bands (ev): -68.0122 -68.0122 -40.4799 -40.4799 -36.8045 -36.8045 -32.3236 -32.3236 -32.3236 -32.3236 -17.0735 -17.0735 -16.4117 -16.4117 -16.4117 -16.4117 9.7888 9.7888 11.9790 11.9790 11.9790 11.9790 14.0015 14.0015 14.0015 14.0015 14.2611 14.2611 17.5303 17.5303 17.5303 17.5303 19.1625 19.1625 19.1625 19.1625 19.2360 19.2360 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 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 0.1250 ( 2605 PWs) bands (ev): -68.0119 -68.0119 -40.4783 -40.4783 -36.8056 -36.8056 -32.3278 -32.3278 -32.3229 -32.3229 -17.0804 -17.0804 -16.4273 -16.4273 -16.4106 -16.4106 10.0681 10.0681 12.0808 12.0808 12.1365 12.1365 13.9557 13.9557 14.0117 14.0117 14.2571 14.2571 17.3677 17.3677 17.5849 17.5849 18.8119 18.8119 18.8637 18.8637 19.1090 19.1090 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 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 0.2500 ( 2657 PWs) bands (ev): -68.0110 -68.0110 -40.4745 -40.4745 -36.8084 -36.8084 -32.3378 -32.3378 -32.3215 -32.3215 -17.0986 -17.0986 -16.4631 -16.4631 -16.4081 -16.4081 10.8385 10.8385 12.3533 12.3533 12.5516 12.5516 13.8507 13.8507 13.9728 13.9728 14.3237 14.3237 16.9460 16.9460 17.6172 17.6172 18.1434 18.1434 18.2014 18.2014 18.9019 18.9019 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 0.9983 0.9983 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.0000 0.3750 ( 2629 PWs) bands (ev): -68.0102 -68.0102 -40.4707 -40.4707 -36.8109 -36.8109 -32.3474 -32.3474 -32.3197 -32.3197 -17.1192 -17.1192 -16.4960 -16.4960 -16.4055 -16.4055 11.8001 11.8001 12.6797 12.6797 13.1214 13.1214 13.7535 13.7535 13.8977 13.8977 14.4496 14.4496 16.4647 16.4647 17.1590 17.1590 17.6147 17.6147 17.6696 17.6696 18.6867 18.6867 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 0.0001 0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.0000-0.5000 ( 2594 PWs) bands (ev): -68.0099 -68.0099 -40.4691 -40.4691 -36.8118 -36.8118 -32.3512 -32.3512 -32.3189 -32.3189 -17.1285 -17.1285 -16.5087 -16.5087 -16.4045 -16.4045 12.2456 12.2456 12.8383 12.8383 13.6080 13.6080 13.6827 13.6827 13.8666 13.8666 14.5117 14.5117 16.2376 16.2376 16.5394 16.5394 17.4193 17.4193 17.4739 17.4739 18.5938 18.5938 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.1250 0.1250 ( 2624 PWs) bands (ev): -68.0115 -68.0115 -40.4766 -40.4766 -36.8068 -36.8068 -32.3297 -32.3297 -32.3247 -32.3247 -17.0867 -17.0867 -16.4346 -16.4346 -16.4174 -16.4174 10.3347 10.3347 12.1943 12.1943 12.2718 12.2718 13.8929 13.8929 13.9669 13.9669 14.2736 14.2736 17.3625 17.3625 17.5447 17.5447 18.4725 18.4725 18.5320 18.5320 19.1749 19.1749 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.1250 0.2500 ( 2630 PWs) bands (ev): -68.0107 -68.0107 -40.4725 -40.4725 -36.8097 -36.8097 -32.3389 -32.3389 -32.3242 -32.3242 -17.1036 -17.1036 -16.4668 -16.4668 -16.4172 -16.4172 11.0561 11.0561 12.4382 12.4382 12.6740 12.6740 13.7809 13.7809 13.8685 13.8685 14.2893 14.2893 17.0829 17.0829 17.5502 17.5502 17.9352 17.9352 18.0740 18.0740 19.0523 19.0523 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 0.0248 0.0248 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.1250 0.3750 ( 2640 PWs) bands (ev): -68.0099 -68.0099 -40.4685 -40.4685 -36.8125 -36.8125 -32.3487 -32.3487 -32.3229 -32.3229 -17.1228 -17.1228 -16.4988 -16.4988 -16.4144 -16.4144 11.9214 11.9214 12.7199 12.7199 13.0471 13.0471 13.7000 13.7000 14.0075 14.0075 14.2786 14.2786 16.7105 16.7105 16.9738 16.9738 17.7945 17.7945 17.8413 17.8413 18.8192 18.8192 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 0.9872 0.9872 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.1250-0.5000 ( 2626 PWs) bands (ev): -68.0095 -68.0095 -40.4668 -40.4668 -36.8136 -36.8136 -32.3528 -32.3528 -32.3222 -32.3222 -17.1315 -17.1315 -16.5113 -16.5113 -16.4131 -16.4131 12.3359 12.3359 12.8840 12.8840 13.0432 13.0432 13.6746 13.6746 14.2262 14.2262 14.5077 14.5077 16.3597 16.3597 16.5522 16.5522 17.6943 17.6943 17.7875 17.7875 18.6959 18.6959 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.2500 0.2500 ( 2644 PWs) bands (ev): -68.0099 -68.0099 -40.4678 -40.4678 -36.8130 -36.8130 -32.3450 -32.3450 -32.3278 -32.3278 -17.1171 -17.1171 -16.4855 -16.4855 -16.4277 -16.4277 11.5704 11.5704 12.5341 12.5341 13.0988 13.0988 13.6150 13.6150 13.8214 13.8214 14.1416 14.1416 17.2378 17.2378 17.4673 17.4673 17.6057 17.6057 18.0637 18.0637 19.1720 19.1720 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.2500 0.3750 ( 2622 PWs) bands (ev): -68.0091 -68.0091 -40.4631 -40.4631 -36.8162 -36.8162 -32.3538 -32.3538 -32.3283 -32.3283 -17.1328 -17.1328 -16.5115 -16.5115 -16.4283 -16.4283 12.0350 12.0350 12.4945 12.4945 13.4552 13.4552 13.5043 13.5043 13.8688 13.8688 14.5344 14.5344 16.8856 16.8856 17.2507 17.2507 17.8548 17.8548 18.2660 18.2660 19.0722 19.0722 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.2500-0.5000 ( 2610 PWs) bands (ev): -68.0087 -68.0087 -40.4611 -40.4611 -36.8176 -36.8176 -32.3578 -32.3578 -32.3282 -32.3282 -17.1399 -17.1399 -16.5225 -16.5225 -16.4274 -16.4274 12.2907 12.2907 12.3496 12.3496 13.4283 13.4283 13.5631 13.5631 13.8058 13.8058 15.5172 15.5172 16.1655 16.1655 17.2088 17.2088 18.0118 18.0118 18.4502 18.4502 18.9265 18.9265 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.3750 0.3750 ( 2624 PWs) bands (ev): -68.0083 -68.0083 -40.4577 -40.4577 -36.8201 -36.8201 -32.3615 -32.3615 -32.3312 -32.3312 -17.1448 -17.1448 -16.5307 -16.5307 -16.4331 -16.4331 11.9851 11.9851 12.2393 12.2393 13.2678 13.2678 13.4794 13.4794 14.3570 14.3570 15.2747 15.2747 17.1076 17.1076 17.6320 17.6320 17.7460 17.7460 18.7237 18.7237 19.2022 19.2022 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 0.0041 0.0041 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.3750-0.5000 ( 2628 PWs) bands (ev): -68.0079 -68.0079 -40.4555 -40.4555 -36.8217 -36.8217 -32.3652 -32.3652 -32.3319 -32.3319 -17.1505 -17.1505 -16.5397 -16.5397 -16.4333 -16.4333 11.9342 11.9342 12.1541 12.1541 13.1993 13.1993 13.3445 13.3445 14.6454 14.6454 16.1549 16.1549 16.7399 16.7399 17.7814 17.7814 17.9224 17.9224 19.0070 19.0070 19.1401 19.1401 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000-0.5000-0.5000 ( 2624 PWs) bands (ev): -68.0076 -68.0076 -40.4532 -40.4532 -36.8234 -36.8234 -32.3688 -32.3688 -32.3329 -32.3329 -17.1555 -17.1555 -16.5479 -16.5479 -16.4339 -16.4339 11.7893 11.7893 12.0901 12.0901 13.0952 13.0952 13.2259 13.2259 15.1640 15.1640 16.3635 16.3635 17.4626 17.4626 17.6375 17.6375 17.9518 17.9518 19.2032 19.2032 19.2387 19.2387 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1250 0.1250 0.1250 ( 2623 PWs) bands (ev): -68.0112 -68.0112 -40.4748 -40.4748 -36.8081 -36.8081 -32.3296 -32.3296 -32.3285 -32.3285 -17.0926 -17.0926 -16.4351 -16.4351 -16.4306 -16.4306 10.5938 10.5938 12.3451 12.3451 12.3611 12.3611 13.8279 13.8279 13.8914 13.8914 14.2607 14.2607 17.4401 17.4401 17.4661 17.4661 18.0823 18.0823 18.8110 18.8110 18.8234 18.8234 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1250 0.1250 0.2500 ( 2628 PWs) bands (ev): -68.0104 -68.0104 -40.4706 -40.4706 -36.8110 -36.8110 -32.3394 -32.3394 -32.3276 -32.3276 -17.1084 -17.1084 -16.4681 -16.4681 -16.4288 -16.4288 11.2835 11.2835 12.5661 12.5661 12.7499 12.7499 13.7037 13.7037 13.7648 13.7648 14.1896 14.1896 17.2125 17.2125 17.5288 17.5288 17.8985 17.8985 18.1429 18.1429 18.8700 18.8700 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1250 0.1250 0.3750 ( 2634 PWs) bands (ev): -68.0095 -68.0095 -40.4663 -40.4663 -36.8140 -36.8140 -32.3496 -32.3496 -32.3263 -32.3263 -17.1265 -17.1265 -16.5003 -16.5003 -16.4250 -16.4250 12.0833 12.0833 12.8114 12.8114 12.9927 12.9927 13.5583 13.5583 13.9622 13.9622 14.2462 14.2462 16.9293 16.9293 17.0243 17.0243 17.6122 17.6122 18.1850 18.1850 18.8236 18.8236 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 0.9995 0.9995 0.6530 0.6530 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1250 0.1250-0.5000 ( 2634 PWs) bands (ev): -68.0092 -68.0092 -40.4645 -40.4645 -36.8152 -36.8152 -32.3538 -32.3538 -32.3257 -32.3257 -17.1347 -17.1347 -16.5129 -16.5129 -16.4234 -16.4234 12.5156 12.5156 12.8207 12.8207 12.9800 12.9800 13.4864 13.4864 14.0273 14.0273 14.8362 14.8362 16.3082 16.3082 16.8121 16.8121 17.4213 17.4213 18.4738 18.4738 18.7697 18.7697 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1250 0.2500 0.2500 ( 2636 PWs) bands (ev): -68.0095 -68.0095 -40.4658 -40.4658 -36.8144 -36.8144 -32.3444 -32.3444 -32.3323 -32.3323 -17.1216 -17.1216 -16.4834 -16.4834 -16.4428 -16.4428 11.8149 11.8149 12.6993 12.6993 13.1154 13.1154 13.5427 13.5427 13.6655 13.6655 13.9839 13.9839 17.3485 17.3485 17.5807 17.5807 17.7605 17.7605 18.1663 18.1663 18.8070 18.8070 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1250 0.2500 0.3750 ( 2621 PWs) bands (ev): -68.0087 -68.0087 -40.4610 -40.4610 -36.8177 -36.8177 -32.3535 -32.3535 -32.3326 -32.3326 -17.1369 -17.1369 -16.5103 -16.5103 -16.4427 -16.4427 12.2417 12.2417 12.6590 12.6590 13.3271 13.3271 13.4556 13.4556 13.7061 13.7061 14.4965 14.4965 16.9893 16.9893 17.3960 17.3960 17.6708 17.6708 18.6509 18.6509 18.8780 18.8780 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 0.9611 0.9611 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1250 0.2500-0.5000 ( 2618 PWs) bands (ev): -68.0084 -68.0084 -40.4590 -40.4590 -36.8190 -36.8190 -32.3577 -32.3577 -32.3324 -32.3324 -17.1439 -17.1439 -16.5218 -16.5218 -16.4415 -16.4415 12.3993 12.3993 12.5735 12.5735 13.2754 13.2754 13.4710 13.4710 13.7181 13.7181 15.5586 15.5586 16.1502 16.1502 17.4107 17.4107 17.4904 17.4904 18.9221 18.9221 19.2828 19.2828 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1250 0.3750 0.3750 ( 2613 PWs) bands (ev): -68.0079 -68.0079 -40.4557 -40.4557 -36.8214 -36.8214 -32.3607 -32.3607 -32.3357 -32.3357 -17.1492 -17.1492 -16.5292 -16.5292 -16.4491 -16.4491 12.1361 12.1361 12.4767 12.4767 13.1934 13.1934 13.3592 13.3592 14.3450 14.3450 15.1182 15.1182 17.0200 17.0200 17.3829 17.3829 17.8883 17.8883 19.0027 19.0027 19.2270 19.2270 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 0.7204 0.7204 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1250 0.3750-0.5000 ( 2622 PWs) bands (ev): -68.0076 -68.0076 -40.4535 -40.4535 -36.8230 -36.8230 -32.3644 -32.3644 -32.3363 -32.3363 -17.1550 -17.1550 -16.5385 -16.5385 -16.4495 -16.4495 12.0539 12.0539 12.4210 12.4210 13.1242 13.1242 13.2646 13.2646 14.6106 14.6106 16.1145 16.1145 16.4531 16.4531 17.3523 17.3523 17.9529 17.9529 19.1213 19.1213 19.8835 19.8835 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1250-0.5000-0.5000 ( 2604 PWs) bands (ev): -68.0072 -68.0072 -40.4512 -40.4512 -36.8245 -36.8245 -32.3678 -32.3678 -32.3371 -32.3371 -17.1602 -17.1602 -16.5469 -16.5469 -16.4506 -16.4506 11.9234 11.9234 12.3559 12.3559 13.0415 13.0415 13.1610 13.1610 15.1713 15.1713 16.3559 16.3559 16.8656 16.8656 16.9994 16.9994 18.1064 18.1064 19.3381 19.3381 20.0668 20.0668 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 0.9212 0.9212 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500 0.2500 0.2500 ( 2605 PWs) bands (ev): -68.0087 -68.0087 -40.4608 -40.4608 -36.8176 -36.8176 -32.3435 -32.3435 -32.3426 -32.3426 -17.1338 -17.1338 -16.4800 -16.4800 -16.4761 -16.4761 12.3479 12.3479 13.0039 13.0039 13.2368 13.2368 13.3560 13.3560 13.5386 13.5386 13.7159 13.7159 17.4776 17.4776 17.4859 17.4859 18.2561 18.2561 18.2598 18.2598 18.5801 18.5801 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500 0.2500 0.3750 ( 2611 PWs) bands (ev): -68.0079 -68.0079 -40.4559 -40.4559 -36.8211 -36.8211 -32.3539 -32.3539 -32.3418 -32.3418 -17.1480 -17.1480 -16.5107 -16.5107 -16.4728 -16.4728 12.4999 12.4999 13.0073 13.0073 13.2403 13.2403 13.3886 13.3886 13.5061 13.5061 14.4925 14.4925 17.0305 17.0305 17.2754 17.2754 17.9848 17.9848 18.7363 18.7363 19.3814 19.3814 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 0.5446 0.5446 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500 0.2500-0.5000 ( 2614 PWs) bands (ev): -68.0076 -68.0076 -40.4538 -40.4538 -36.8225 -36.8225 -32.3584 -32.3584 -32.3414 -32.3414 -17.1545 -17.1545 -16.5235 -16.5235 -16.4707 -16.4707 12.4432 12.4432 12.9836 12.9836 13.1702 13.1702 13.4382 13.4382 13.5512 13.5512 15.7137 15.7137 16.0422 16.0422 17.1632 17.1632 17.9215 17.9215 18.9615 18.9615 20.3637 20.3637 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 0.0001 0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500 0.3750 0.3750 ( 2605 PWs) bands (ev): -68.0071 -68.0071 -40.4508 -40.4508 -36.8246 -36.8246 -32.3590 -32.3590 -32.3464 -32.3464 -17.1610 -17.1610 -16.5254 -16.5254 -16.4864 -16.4864 12.4112 12.4112 12.9048 12.9048 13.1149 13.1149 13.3273 13.3273 14.3103 14.3103 14.8208 14.8208 16.8585 16.8585 16.9248 16.9248 18.3448 18.3448 18.9198 18.9198 20.2488 20.2488 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 0.9996 0.9996 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500 0.3750-0.5000 ( 2612 PWs) bands (ev): -68.0068 -68.0068 -40.4486 -40.4486 -36.8260 -36.8260 -32.3626 -32.3626 -32.3468 -32.3468 -17.1670 -17.1670 -16.5357 -16.5357 -16.4871 -16.4871 12.3232 12.3232 12.8544 12.8544 13.0586 13.0586 13.3025 13.3025 14.5016 14.5016 15.9355 15.9355 15.9961 15.9961 16.8342 16.8342 18.4041 18.4041 19.1491 19.1491 21.2596 21.2596 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500-0.5000-0.5000 ( 2640 PWs) bands (ev): -68.0065 -68.0065 -40.4465 -40.4465 -36.8276 -36.8276 -32.3658 -32.3658 -32.3479 -32.3479 -17.1727 -17.1727 -16.5445 -16.5445 -16.4895 -16.4895 12.2459 12.2459 12.8026 12.8026 13.0123 13.0123 13.2173 13.2173 15.1893 15.1893 16.0538 16.0538 16.1865 16.1865 16.3078 16.3078 18.5418 18.5418 19.3590 19.3590 21.6396 21.6396 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3750 0.3750 0.3750 ( 2629 PWs) bands (ev): -68.0063 -68.0063 -40.4458 -40.4458 -36.8279 -36.8279 -32.3574 -32.3574 -32.3572 -32.3572 -17.1745 -17.1745 -16.5219 -16.5219 -16.5213 -16.5213 12.5478 12.5478 12.7757 12.7757 12.9565 12.9565 14.2445 14.2445 14.2841 14.2841 14.7827 14.7827 16.4994 16.4994 16.5760 16.5760 18.9263 18.9263 18.9343 18.9343 21.3687 21.3687 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3750 0.3750-0.5000 ( 2610 PWs) bands (ev): -68.0060 -68.0060 -40.4438 -40.4438 -36.8292 -36.8292 -32.3617 -32.3617 -32.3565 -32.3565 -17.1806 -17.1806 -16.5356 -16.5356 -16.5200 -16.5200 12.5271 12.5271 12.7382 12.7382 12.9215 12.9215 14.2395 14.2395 14.4482 14.4482 15.6653 15.6653 15.7751 15.7751 16.4215 16.4215 18.9418 18.9418 19.2273 19.2273 22.5608 22.5608 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3750-0.5000-0.5000 ( 2608 PWs) bands (ev): -68.0056 -68.0056 -40.4417 -40.4417 -36.8305 -36.8305 -32.3635 -32.3635 -32.3583 -32.3583 -17.1868 -17.1868 -16.5421 -16.5421 -16.5264 -16.5264 12.5532 12.5532 12.7038 12.7038 12.8863 12.8863 14.2533 14.2533 15.2081 15.2081 15.5303 15.5303 15.6499 15.6499 16.0186 16.0186 19.1020 19.1020 19.3798 19.3798 23.4464 23.4464 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.5000-0.5000-0.5000 ( 2608 PWs) bands (ev): -68.0053 -68.0053 -40.4398 -40.4398 -36.8317 -36.8317 -32.3626 -32.3626 -32.3626 -32.3626 -17.1931 -17.1931 -16.5411 -16.5411 -16.5411 -16.5411 12.6507 12.6507 12.6507 12.6507 12.8656 12.8656 15.2163 15.2163 15.2163 15.2163 15.2982 15.2982 15.4645 15.4645 15.4645 15.4645 19.3884 19.3884 19.3884 19.3884 23.8788 25.2244 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 the Fermi energy is 17.0329 ev ! total energy = -374.93222296 Ry Harris-Foulkes estimate = -374.93222297 Ry estimated scf accuracy < 5.3E-09 Ry The total energy is the sum of the following terms: one-electron contribution = -131.14710248 Ry hartree contribution = 79.94694961 Ry xc contribution = -45.11642327 Ry ewald contribution = -278.61540920 Ry smearing contrib. (-TS) = -0.00023763 Ry convergence has been achieved in 14 iterations Writing output data file TiPd.save init_run : 0.53s CPU 0.57s WALL ( 1 calls) electrons : 22.33s CPU 23.01s WALL ( 1 calls) Called by init_run: wfcinit : 0.38s CPU 0.40s WALL ( 1 calls) potinit : 0.01s CPU 0.01s WALL ( 1 calls) Called by electrons: c_bands : 18.95s CPU 19.51s WALL ( 14 calls) sum_band : 2.84s CPU 2.92s WALL ( 14 calls) v_of_rho : 0.04s CPU 0.05s WALL ( 15 calls) v_h : 0.00s CPU 0.00s WALL ( 15 calls) v_xc : 0.04s CPU 0.04s WALL ( 15 calls) newd : 0.48s CPU 0.49s WALL ( 15 calls) mix_rho : 0.02s CPU 0.03s WALL ( 14 calls) Called by c_bands: init_us_2 : 0.05s CPU 0.06s WALL ( 1015 calls) cegterg : 18.04s CPU 18.52s WALL ( 490 calls) Called by sum_band: sum_band:bec : 0.45s CPU 0.50s WALL ( 490 calls) addusdens : 0.22s CPU 0.23s WALL ( 14 calls) Called by *egterg: h_psi : 10.00s CPU 10.39s WALL ( 1958 calls) s_psi : 0.28s CPU 0.32s WALL ( 1958 calls) g_psi : 0.02s CPU 0.03s WALL ( 1433 calls) cdiaghg : 6.38s CPU 6.54s WALL ( 1923 calls) cegterg:over : 0.57s CPU 0.55s WALL ( 1433 calls) cegterg:upda : 0.43s CPU 0.37s WALL ( 1433 calls) cegterg:last : 0.19s CPU 0.21s WALL ( 525 calls) cdiaghg:chol : 0.34s CPU 0.35s WALL ( 1923 calls) cdiaghg:inve : 0.12s CPU 0.14s WALL ( 1923 calls) cdiaghg:para : 0.36s CPU 0.41s WALL ( 3846 calls) Called by h_psi: h_psi:vloc : 8.82s CPU 9.17s WALL ( 1958 calls) h_psi:vnl : 1.17s CPU 1.20s WALL ( 1958 calls) add_vuspsi : 0.64s CPU 0.65s WALL ( 1958 calls) General routines calbec : 0.74s CPU 0.73s WALL ( 2448 calls) fft : 0.09s CPU 0.10s WALL ( 449 calls) ffts : 0.00s CPU 0.01s WALL ( 116 calls) fftw : 9.76s CPU 10.16s WALL ( 233828 calls) interpolate : 0.03s CPU 0.04s WALL ( 116 calls) Parallel routines fft_scatter : 5.08s CPU 5.21s WALL ( 234393 calls) PWSCF : 24.79s CPU 26.61s WALL This run was terminated on: 21: 6:32 5Jan2017 =------------------------------------------------------------------------------= JOB DONE. =------------------------------------------------------------------------------=