Program PWSCF v.5.3.0 (svn rev. 11974) starts on 5Jan2017 at 19:49:19 This program is part of the open-source Quantum ESPRESSO suite for quantum simulation of materials; please cite "P. Giannozzi et al., J. Phys.:Condens. Matter 21 395502 (2009); URL http://www.quantum-espresso.org", in publications or presentations arising from this work. More details at http://www.quantum-espresso.org/quote Parallel version (MPI), running on 36 processors R & G space division: proc/nbgrp/npool/nimage = 36 Waiting for input... Reading input from standard input Current dimensions of program PWSCF are: Max number of different atomic species (ntypx) = 10 Max number of k-points (npk) = 40000 Max angular momentum in pseudopotentials (lmaxx) = 3 file In.rel-pbe-dn-rrkjus_psl.1.0.0.UPF: wavefunction(s) 5S 4D 4D renormalized file Sc.rel-pbe-spn-rrkjus_psl.1.0.0.UPF: wavefunction(s) 3S 3P 3P 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 62 32 9 2254 810 131 Max 63 33 10 2259 826 136 Sum 2253 1153 349 81217 29423 4801 bravais-lattice index = 14 lattice parameter (alat) = 8.4244 a.u. unit-cell volume = 597.8837 (a.u.)^3 number of atoms/cell = 4 number of atomic types = 2 number of electrons = 46.00 number of Kohn-Sham states= 56 kinetic-energy cutoff = 51.0000 Ry charge density cutoff = 402.0000 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)= 8.424398 celldm(2)= 1.000000 celldm(3)= 1.000000 celldm(4)= 0.000000 celldm(5)= 0.000000 celldm(6)= 0.000000 crystal axes: (cart. coord. in units of alat) a(1) = ( 1.000000 0.000000 0.000000 ) a(2) = ( 0.000000 1.000000 0.000000 ) a(3) = ( 0.000000 0.000000 1.000000 ) reciprocal axes: (cart. coord. in units 2 pi/alat) b(1) = ( 1.000000 -0.000000 -0.000000 ) b(2) = ( 0.000000 1.000000 -0.000000 ) b(3) = ( 0.000000 0.000000 1.000000 ) PseudoPot. # 1 for In read from file: /users/gautes/Pseudo/In.rel-pbe-dn-rrkjus_psl.1.0.0.UPF MD5 check sum: 52ff8a85f9af3f41268f91f861ab85bf Pseudo is Ultrasoft + core correction, Zval = 13.0 Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9656 Using radial grid of 1241 points, 10 beta functions with: l(1) = 0 l(2) = 0 l(3) = 1 l(4) = 1 l(5) = 1 l(6) = 1 l(7) = 2 l(8) = 2 l(9) = 2 l(10) = 2 Q(r) pseudized with 0 coefficients PseudoPot. # 2 for Sc read from file: /users/gautes/Pseudo/Sc.rel-pbe-spn-rrkjus_psl.1.0.0.UPF MD5 check sum: e27f768e72ba10e20459589e24f2b6a7 Pseudo is Ultrasoft + core correction, Zval = 11.0 Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9656 Using radial grid of 1173 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 In 13.00 114.81800 In( 1.00) Sc 11.00 44.95590 Sc( 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: 81217 G-vectors FFT dimensions: ( 54, 54, 54) Smooth grid: 29423 G-vectors FFT dimensions: ( 40, 40, 40) Largest allocated arrays est. size (Mb) dimensions Kohn-Sham Wavefunctions 0.19 Mb ( 220, 56) NL pseudopotentials 0.23 Mb ( 110, 136) Each V/rho on FFT grid 0.09 Mb ( 5832) Each G-vector array 0.02 Mb ( 2257) G-vector shells 0.00 Mb ( 480) Largest temporary arrays est. size (Mb) dimensions Auxiliary wavefunctions 0.75 Mb ( 220, 224) Each subspace H/S matrix 0.05 Mb ( 56, 56) Each matrix 0.23 Mb ( 136, 2, 56) Arrays for rho mixing 0.71 Mb ( 5832, 8) Check: negative/imaginary core charge= -0.000010 0.000000 Initial potential from superposition of free atoms starting charge 45.98938, renormalised to 46.00000 Starting wfc are 78 randomized atomic wfcs total cpu time spent up to now is 3.2 secs per-process dynamical memory: 44.7 Mb Self-consistent Calculation iteration # 1 ecut= 51.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.00E-02, avg # of iterations = 3.2 Threshold (ethr) on eigenvalues was too large: Diagonalizing with lowered threshold Davidson diagonalization with overlap ethr = 7.68E-05, avg # of iterations = 6.2 total cpu time spent up to now is 9.0 secs total energy = -433.89059913 Ry Harris-Foulkes estimate = -433.93059265 Ry estimated scf accuracy < 0.06401995 Ry iteration # 2 ecut= 51.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.39E-04, avg # of iterations = 3.1 total cpu time spent up to now is 11.5 secs total energy = -433.90617444 Ry Harris-Foulkes estimate = -433.91842554 Ry estimated scf accuracy < 0.02015715 Ry iteration # 3 ecut= 51.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 4.38E-05, avg # of iterations = 3.5 total cpu time spent up to now is 13.9 secs total energy = -433.91138548 Ry Harris-Foulkes estimate = -433.91208083 Ry estimated scf accuracy < 0.00121926 Ry iteration # 4 ecut= 51.00 Ry beta=0.70 Davidson diagonalization with overlap c_bands: 2 eigenvalues not converged c_bands: 1 eigenvalues not converged c_bands: 1 eigenvalues not converged ethr = 2.65E-06, avg # of iterations = 10.8 total cpu time spent up to now is 18.9 secs total energy = -433.91192735 Ry Harris-Foulkes estimate = -433.91195493 Ry estimated scf accuracy < 0.00011755 Ry iteration # 5 ecut= 51.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.56E-07, avg # of iterations = 5.1 total cpu time spent up to now is 21.6 secs total energy = -433.91195258 Ry Harris-Foulkes estimate = -433.91195536 Ry estimated scf accuracy < 0.00000727 Ry iteration # 6 ecut= 51.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.58E-08, avg # of iterations = 6.2 total cpu time spent up to now is 24.9 secs total energy = -433.91195556 Ry Harris-Foulkes estimate = -433.91195599 Ry estimated scf accuracy < 0.00000088 Ry iteration # 7 ecut= 51.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.92E-09, avg # of iterations = 5.3 total cpu time spent up to now is 27.9 secs total energy = -433.91195584 Ry Harris-Foulkes estimate = -433.91195607 Ry estimated scf accuracy < 0.00000045 Ry iteration # 8 ecut= 51.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 9.82E-10, avg # of iterations = 4.3 total cpu time spent up to now is 30.4 secs End of self-consistent calculation k = 0.0000 0.0000 0.0000 ( 3743 PWs) bands (ev): -38.3527 -38.3527 -38.2609 -38.2609 -38.2609 -38.2609 -17.3810 -17.3810 -17.3810 -17.3810 -17.1665 -17.1665 -16.9291 -16.9291 -16.8413 -16.8413 -16.8413 -16.8413 -16.7450 -16.7450 -16.6065 -16.6065 -16.6065 -16.6065 -3.2311 -3.2311 -3.2311 -3.2311 -2.3869 -2.3869 -2.3869 -2.3869 -2.3814 -2.3814 3.7506 3.7506 8.6097 8.6097 10.4016 10.4016 10.4016 10.4016 10.8572 10.8572 10.8572 10.8572 10.8633 10.8633 11.5132 11.5132 11.7704 11.7704 11.7704 11.7704 13.5418 13.5427 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 k = 0.0000 0.0000 0.1667 ( 3699 PWs) bands (ev): -38.3472 -38.3472 -38.2663 -38.2663 -38.2609 -38.2609 -17.3772 -17.3772 -17.3646 -17.3646 -17.1728 -17.1728 -16.9224 -16.9224 -16.8410 -16.8410 -16.8349 -16.8349 -16.7491 -16.7491 -16.6295 -16.6295 -16.6151 -16.6151 -3.2289 -3.2289 -3.2254 -3.2254 -2.3841 -2.3841 -2.3788 -2.3788 -2.3787 -2.3787 3.9707 3.9707 8.5975 8.5975 9.7293 9.7293 10.6102 10.6102 10.6622 10.6622 10.7195 10.7195 10.9295 10.9295 11.6683 11.6683 11.7737 11.7737 11.9758 11.9758 13.4080 13.4081 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 k = 0.0000 0.0000 0.3333 ( 3659 PWs) bands (ev): -38.3332 -38.3332 -38.2802 -38.2802 -38.2607 -38.2607 -17.3697 -17.3697 -17.3218 -17.3218 -17.1976 -17.1976 -16.9110 -16.9110 -16.8231 -16.8231 -16.8164 -16.8164 -16.7626 -16.7626 -16.6891 -16.6891 -16.6328 -16.6328 -3.2246 -3.2246 -3.2149 -3.2149 -2.3790 -2.3790 -2.3735 -2.3735 -2.3630 -2.3630 4.5662 4.5662 7.7380 7.7380 9.5918 9.5918 10.3522 10.3522 10.4529 10.4529 11.0945 11.0945 11.1500 11.1500 11.8948 11.8948 11.9152 11.9152 12.3520 12.3521 13.1084 13.1084 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9991 0.9991 0.9479 0.9479 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.0000-0.5000 ( 3668 PWs) bands (ev): -38.3219 -38.3219 -38.2914 -38.2914 -38.2607 -38.2607 -17.3662 -17.3662 -17.2845 -17.2845 -17.2269 -17.2269 -16.9083 -16.9083 -16.7963 -16.7963 -16.7803 -16.7803 -16.7801 -16.7801 -16.7493 -16.7493 -16.6419 -16.6419 -3.2227 -3.2227 -3.2098 -3.2098 -2.3769 -2.3769 -2.3707 -2.3707 -2.3552 -2.3552 5.0678 5.0678 6.9705 6.9705 9.8122 9.8122 10.2236 10.2236 10.3329 10.3329 11.1959 11.1959 11.5525 11.5525 12.0427 12.0427 12.0495 12.0495 12.5982 12.5982 12.9424 13.1130 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.3843 0.3843 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 ( 3687 PWs) bands (ev): -38.3421 -38.3421 -38.2685 -38.2685 -38.2637 -38.2637 -17.3694 -17.3694 -17.3571 -17.3571 -17.1811 -17.1811 -16.9149 -16.9149 -16.8402 -16.8402 -16.8328 -16.8328 -16.7477 -16.7477 -16.6526 -16.6526 -16.6187 -16.6187 -3.2262 -3.2262 -3.2221 -3.2221 -2.3808 -2.3808 -2.3764 -2.3764 -2.3737 -2.3737 4.1824 4.1824 8.6353 8.6353 9.5556 9.5556 10.0684 10.0684 10.5367 10.5367 10.8425 10.8425 11.1294 11.1294 11.5972 11.5972 11.9023 11.9023 12.0642 12.0642 13.6529 13.6532 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9880 0.9880 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.1667 0.3333 ( 3672 PWs) bands (ev): -38.3287 -38.3287 -38.2806 -38.2806 -38.2647 -38.2647 -17.3614 -17.3614 -17.3251 -17.3251 -17.2089 -17.2089 -16.9025 -16.9025 -16.8339 -16.8339 -16.8163 -16.8163 -16.7452 -16.7452 -16.6999 -16.6999 -16.6370 -16.6370 -3.2221 -3.2221 -3.2142 -3.2142 -2.3767 -2.3767 -2.3723 -2.3723 -2.3606 -2.3606 4.7501 4.7501 7.9041 7.9041 9.4389 9.4389 10.0100 10.0100 10.3440 10.3440 11.1469 11.1469 11.2365 11.2365 11.7483 11.7483 11.9574 11.9574 12.3717 12.3717 13.1040 13.1041 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9580 0.9580 0.0306 0.0306 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.1667-0.5000 ( 3676 PWs) bands (ev): -38.3178 -38.3178 -38.2913 -38.2913 -38.2647 -38.2647 -17.3585 -17.3585 -17.2941 -17.2941 -17.2378 -17.2378 -16.8996 -16.8996 -16.8267 -16.8267 -16.7828 -16.7828 -16.7649 -16.7649 -16.7242 -16.7242 -16.6500 -16.6500 -3.2203 -3.2203 -3.2103 -3.2103 -2.3742 -2.3742 -2.3712 -2.3712 -2.3538 -2.3538 5.2143 5.2143 7.1887 7.1887 9.6996 9.6996 9.9158 9.9158 10.2573 10.2573 11.2150 11.2150 11.6411 11.6411 11.7237 11.7237 12.0967 12.0967 12.6698 12.6698 12.7800 12.7806 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.1323 0.1323 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 ( 3682 PWs) bands (ev): -38.3170 -38.3170 -38.2836 -38.2836 -38.2731 -38.2731 -17.3420 -17.3420 -17.3272 -17.3272 -17.2393 -17.2393 -16.8835 -16.8835 -16.8504 -16.8504 -16.8057 -16.8057 -16.7343 -16.7343 -16.7111 -16.7111 -16.6485 -16.6485 -3.2175 -3.2175 -3.2124 -3.2124 -2.3771 -2.3771 -2.3669 -2.3669 -2.3533 -2.3533 5.2285 5.2285 8.1928 8.1928 8.5825 8.5825 10.0011 10.0011 10.2419 10.2419 11.1976 11.1976 11.3211 11.3211 11.8062 11.8062 11.8091 11.8091 12.6279 12.6279 12.8364 12.8364 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.3554 0.3554 0.0001 0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.3333-0.5000 ( 3672 PWs) bands (ev): -38.3065 -38.3065 -38.2912 -38.2912 -38.2758 -38.2758 -17.3383 -17.3383 -17.3124 -17.3124 -17.2646 -17.2646 -16.8762 -16.8762 -16.8523 -16.8523 -16.7865 -16.7865 -16.7667 -16.7667 -16.6880 -16.6880 -16.6628 -16.6628 -3.2157 -3.2157 -3.2109 -3.2109 -2.3774 -2.3774 -2.3652 -2.3652 -2.3481 -2.3481 5.5895 5.5895 7.7534 7.7534 8.7149 8.7149 9.9152 9.9152 10.1952 10.1952 11.2550 11.2550 11.4483 11.4483 11.6129 11.6129 12.2240 12.2240 12.3980 12.3980 12.9722 12.9725 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0080 0.0080 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 ( 3676 PWs) bands (ev): -38.2912 -38.2912 -38.2911 -38.2911 -38.2911 -38.2911 -17.3225 -17.3225 -17.3179 -17.3179 -17.2869 -17.2869 -16.8617 -16.8617 -16.8578 -16.8578 -16.7882 -16.7882 -16.7771 -16.7771 -16.6735 -16.6735 -16.6667 -16.6667 -3.2140 -3.2140 -3.2109 -3.2109 -2.3793 -2.3793 -2.3631 -2.3631 -2.3440 -2.3440 5.8572 5.8572 8.1502 8.1502 8.2365 8.2365 9.6557 9.6557 10.1608 10.1608 11.2752 11.2752 11.5455 11.5455 11.5536 11.5536 12.3067 12.3068 12.3111 12.3111 13.1548 13.1548 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0018 0.0018 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 ( 3689 PWs) bands (ev): -38.3373 -38.3373 -38.2684 -38.2684 -38.2684 -38.2684 -17.3662 -17.3662 -17.3497 -17.3497 -17.1913 -17.1913 -16.9058 -16.9058 -16.8468 -16.8468 -16.8264 -16.8264 -16.7428 -16.7428 -16.6729 -16.6729 -16.6194 -16.6194 -3.2245 -3.2245 -3.2192 -3.2192 -2.3799 -2.3799 -2.3727 -2.3727 -2.3701 -2.3701 4.3847 4.3847 8.6583 8.6583 9.6549 9.6549 9.7394 9.7394 10.1510 10.1510 11.1049 11.1049 11.1065 11.1065 11.5396 11.5396 12.0350 12.0350 12.0633 12.0633 13.6745 13.6750 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9980 0.9980 0.9978 0.9978 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1667 0.1667 0.3333 ( 3673 PWs) bands (ev): -38.3247 -38.3247 -38.2808 -38.2808 -38.2683 -38.2683 -17.3595 -17.3595 -17.3266 -17.3266 -17.2221 -17.2221 -16.8925 -16.8925 -16.8517 -16.8517 -16.8062 -16.8062 -16.7336 -16.7336 -16.7084 -16.7084 -16.6343 -16.6343 -3.2208 -3.2208 -3.2134 -3.2134 -2.3777 -2.3777 -2.3691 -2.3691 -2.3589 -2.3589 4.9197 4.9197 8.0425 8.0425 9.3681 9.3681 9.9667 9.9667 10.0708 10.0708 11.1786 11.1786 11.2478 11.2478 11.7133 11.7133 11.9900 11.9900 12.1462 12.1462 13.2942 13.2943 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.6898 0.6898 0.0135 0.0135 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1667 0.1667-0.5000 ( 3712 PWs) bands (ev): -38.3142 -38.3142 -38.2913 -38.2913 -38.2682 -38.2682 -17.3566 -17.3566 -17.3023 -17.3023 -17.2511 -17.2511 -16.8908 -16.8908 -16.8498 -16.8498 -16.7726 -16.7726 -16.7616 -16.7616 -16.7083 -16.7083 -16.6497 -16.6497 -3.2193 -3.2193 -3.2110 -3.2110 -2.3764 -2.3764 -2.3685 -2.3685 -2.3533 -2.3533 5.3413 5.3413 7.4014 7.4014 9.4609 9.4609 10.0303 10.0303 10.1123 10.1123 11.2356 11.2356 11.3958 11.3958 11.8380 11.8380 12.0645 12.0645 12.0831 12.0831 13.0643 13.0654 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0326 0.0326 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 ( 3678 PWs) bands (ev): -38.3141 -38.3141 -38.2835 -38.2835 -38.2758 -38.2758 -17.3527 -17.3527 -17.3262 -17.3262 -17.2552 -17.2552 -16.8824 -16.8824 -16.8647 -16.8647 -16.7903 -16.7903 -16.7349 -16.7349 -16.6997 -16.6997 -16.6384 -16.6384 -3.2181 -3.2181 -3.2123 -3.2123 -2.3800 -2.3800 -2.3640 -2.3640 -2.3536 -2.3536 5.3486 5.3486 8.2407 8.2407 8.7827 8.7827 9.9345 9.9345 10.1568 10.1568 11.0377 11.0377 11.4054 11.4054 11.4396 11.4396 12.0459 12.0460 12.2056 12.2056 13.3677 13.3681 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1667 0.3333-0.5000 ( 3662 PWs) bands (ev): -38.3044 -38.3044 -38.2911 -38.2911 -38.2778 -38.2778 -17.3484 -17.3484 -17.3179 -17.3179 -17.2806 -17.2806 -16.8887 -16.8887 -16.8586 -16.8586 -16.7707 -16.7707 -16.7562 -16.7562 -16.6775 -16.6775 -16.6503 -16.6503 -3.2164 -3.2164 -3.2118 -3.2118 -2.3809 -2.3809 -2.3626 -2.3626 -2.3496 -2.3496 5.6518 5.6518 7.9584 7.9584 8.7924 8.7924 10.0405 10.0405 10.0928 10.0928 11.0436 11.0436 11.2901 11.2901 11.4820 11.4820 12.2004 12.2004 12.2263 12.2263 13.1909 13.1911 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0006 0.0006 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1667-0.5000-0.5000 ( 3652 PWs) bands (ev): -38.2911 -38.2911 -38.2910 -38.2910 -38.2910 -38.2910 -17.3390 -17.3390 -17.3257 -17.3257 -17.3002 -17.3002 -16.8970 -16.8970 -16.8497 -16.8497 -16.7654 -16.7654 -16.7610 -16.7610 -16.6592 -16.6592 -16.6551 -16.6551 -3.2148 -3.2148 -3.2126 -3.2126 -2.3833 -2.3833 -2.3608 -2.3608 -2.3466 -2.3466 5.8551 5.8551 8.3683 8.3683 8.4548 8.4548 9.7195 9.7195 10.0884 10.0884 11.2296 11.2296 11.2559 11.2559 11.2760 11.2760 12.3377 12.3377 12.3437 12.3437 12.9857 12.9857 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0497 0.0497 0.0075 0.0075 0.0017 0.0017 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3333 0.3333 0.3333 ( 3710 PWs) bands (ev): -38.3063 -38.3063 -38.2834 -38.2834 -38.2834 -38.2834 -17.3655 -17.3655 -17.3282 -17.3282 -17.2897 -17.2897 -16.9114 -16.9114 -16.8503 -16.8503 -16.7686 -16.7686 -16.7366 -16.7366 -16.6722 -16.6722 -16.6276 -16.6276 -3.2186 -3.2186 -3.2135 -3.2135 -2.3861 -2.3861 -2.3589 -2.3589 -2.3540 -2.3540 5.6223 5.6223 8.3733 8.3733 9.2866 9.2866 9.3705 9.3705 10.4490 10.4490 10.8376 10.8376 10.8583 10.8583 11.3720 11.3720 12.2231 12.2231 12.2265 12.2265 12.9924 12.9924 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 k = 0.3333 0.3333-0.5000 ( 3672 PWs) bands (ev): -38.2986 -38.2986 -38.2910 -38.2910 -38.2833 -38.2833 -17.3685 -17.3685 -17.3274 -17.3274 -17.3109 -17.3109 -16.9239 -16.9239 -16.8438 -16.8438 -16.7534 -16.7534 -16.7420 -16.7420 -16.6507 -16.6507 -16.6310 -16.6310 -3.2177 -3.2177 -3.2145 -3.2145 -2.3887 -2.3887 -2.3578 -2.3578 -2.3520 -2.3520 5.7831 5.7831 8.5050 8.5050 8.9552 8.9552 9.8981 9.8981 10.3103 10.3103 10.4592 10.4592 10.9779 10.9779 11.2751 11.2751 12.3214 12.3214 12.3306 12.3306 12.8099 12.8100 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 0.0018 0.0018 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3333-0.5000-0.5000 ( 3684 PWs) bands (ev): -38.2909 -38.2909 -38.2909 -38.2909 -38.2909 -38.2909 -17.3778 -17.3778 -17.3326 -17.3326 -17.3248 -17.3248 -16.9378 -16.9378 -16.8379 -16.8379 -16.7438 -16.7438 -16.7392 -16.7392 -16.6303 -16.6303 -16.6291 -16.6291 -3.2176 -3.2176 -3.2168 -3.2168 -2.3928 -2.3928 -2.3565 -2.3565 -2.3518 -2.3518 5.8528 5.8528 8.9689 8.9689 9.0547 9.0547 9.8029 9.8029 9.9343 9.9343 10.6170 10.6170 10.6604 10.6604 11.2926 11.2926 12.4246 12.4246 12.4332 12.4332 12.6140 12.6141 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 0.0005 0.0005 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.5000-0.5000-0.5000 ( 3648 PWs) bands (ev): -38.2908 -38.2908 -38.2908 -38.2908 -38.2908 -38.2908 -17.3956 -17.3956 -17.3361 -17.3361 -17.3361 -17.3361 -16.9528 -16.9528 -16.8334 -16.8334 -16.7336 -16.7336 -16.7336 -16.7336 -16.6158 -16.6158 -16.6158 -16.6158 -3.2186 -3.2186 -3.2186 -3.2186 -2.3973 -2.3973 -2.3538 -2.3538 -2.3538 -2.3538 5.8527 5.8527 9.7190 9.7190 9.8147 9.8147 9.8147 9.8147 9.8254 9.8254 9.9188 9.9188 9.9188 9.9188 11.4159 11.4160 12.4728 12.4728 12.4728 12.4728 12.4881 12.4881 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 the Fermi energy is 11.1895 ev ! total energy = -433.91195595 Ry Harris-Foulkes estimate = -433.91195595 Ry estimated scf accuracy < 2.7E-09 Ry The total energy is the sum of the following terms: one-electron contribution = -133.45913781 Ry hartree contribution = 87.05768753 Ry xc contribution = -98.80622739 Ry ewald contribution = -288.70386140 Ry smearing contrib. (-TS) = -0.00041689 Ry convergence has been achieved in 8 iterations Writing output data file Sc3In.save init_run : 1.14s CPU 1.20s WALL ( 1 calls) electrons : 26.68s CPU 27.26s WALL ( 1 calls) Called by init_run: wfcinit : 0.79s CPU 0.80s WALL ( 1 calls) potinit : 0.02s CPU 0.02s WALL ( 1 calls) Called by electrons: c_bands : 22.64s CPU 23.15s WALL ( 9 calls) sum_band : 3.33s CPU 3.36s WALL ( 9 calls) v_of_rho : 0.04s CPU 0.04s WALL ( 9 calls) v_h : 0.00s CPU 0.00s WALL ( 9 calls) v_xc : 0.04s CPU 0.04s WALL ( 9 calls) newd : 0.69s CPU 0.73s WALL ( 9 calls) mix_rho : 0.02s CPU 0.02s WALL ( 9 calls) Called by c_bands: init_us_2 : 0.02s CPU 0.04s WALL ( 380 calls) cegterg : 21.84s CPU 22.30s WALL ( 180 calls) Called by sum_band: sum_band:bec : 0.76s CPU 0.76s WALL ( 180 calls) addusdens : 0.50s CPU 0.51s WALL ( 9 calls) Called by *egterg: h_psi : 11.92s CPU 12.36s WALL ( 1155 calls) s_psi : 0.85s CPU 0.80s WALL ( 1155 calls) g_psi : 0.01s CPU 0.03s WALL ( 955 calls) cdiaghg : 7.80s CPU 7.79s WALL ( 1115 calls) cegterg:over : 0.68s CPU 0.66s WALL ( 955 calls) cegterg:upda : 0.58s CPU 0.61s WALL ( 955 calls) cegterg:last : 0.22s CPU 0.23s WALL ( 205 calls) cdiaghg:chol : 0.48s CPU 0.45s WALL ( 1115 calls) cdiaghg:inve : 0.27s CPU 0.29s WALL ( 1115 calls) cdiaghg:para : 0.52s CPU 0.49s WALL ( 2230 calls) Called by h_psi: h_psi:vloc : 10.20s CPU 10.55s WALL ( 1155 calls) h_psi:vnl : 1.69s CPU 1.78s WALL ( 1155 calls) add_vuspsi : 0.90s CPU 0.93s WALL ( 1155 calls) General routines calbec : 1.00s CPU 1.06s WALL ( 1335 calls) fft : 0.09s CPU 0.08s WALL ( 273 calls) ffts : 0.02s CPU 0.01s WALL ( 72 calls) fftw : 11.10s CPU 11.42s WALL ( 145784 calls) interpolate : 0.03s CPU 0.04s WALL ( 72 calls) Parallel routines fft_scatter : 4.14s CPU 4.37s WALL ( 146129 calls) PWSCF : 30.49s CPU 31.87s WALL This run was terminated on: 19:49:51 5Jan2017 =------------------------------------------------------------------------------= JOB DONE. =------------------------------------------------------------------------------=