Program PWSCF v.5.3.0 (svn rev. 11974) starts on 5Jan2017 at 19:20: 6 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 63 32 9 2281 820 131 Max 64 33 10 2285 835 136 Sum 2285 1161 349 82201 29711 4801 bravais-lattice index = 14 lattice parameter (alat) = 8.4603 a.u. unit-cell volume = 605.5609 (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 = 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)= 8.460303 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: 82201 G-vectors FFT dimensions: ( 54, 54, 54) Smooth grid: 29711 G-vectors FFT dimensions: ( 40, 40, 40) Largest allocated arrays est. size (Mb) dimensions Kohn-Sham Wavefunctions 0.21 Mb ( 232, 60) NL pseudopotentials 0.24 Mb ( 116, 136) Each V/rho on FFT grid 0.09 Mb ( 5832) Each G-vector array 0.02 Mb ( 2284) G-vector shells 0.00 Mb ( 469) Largest temporary arrays est. size (Mb) dimensions Auxiliary wavefunctions 0.85 Mb ( 232, 240) Each subspace H/S matrix 0.05 Mb ( 60, 60) Each matrix 0.25 Mb ( 136, 2, 60) Arrays for rho mixing 0.71 Mb ( 5832, 8) Check: negative/imaginary core charge= -0.000003 0.000000 Initial potential from superposition of free atoms starting charge 49.98864, renormalised to 50.00000 Starting wfc are 74 randomized atomic wfcs total cpu time spent up to now is 3.1 secs per-process dynamical memory: 45.1 Mb Self-consistent Calculation iteration # 1 ecut= 51.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.00E-02, avg # of iterations = 2.2 Threshold (ethr) on eigenvalues was too large: Diagonalizing with lowered threshold Davidson diagonalization with overlap ethr = 1.53E-04, avg # of iterations = 4.5 total cpu time spent up to now is 8.2 secs total energy = -518.45122042 Ry Harris-Foulkes estimate = -518.51574032 Ry estimated scf accuracy < 0.08845076 Ry iteration # 2 ecut= 51.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.77E-04, avg # of iterations = 5.0 total cpu time spent up to now is 11.8 secs total energy = -518.44878077 Ry Harris-Foulkes estimate = -518.53464497 Ry estimated scf accuracy < 0.19958194 Ry iteration # 3 ecut= 51.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.77E-04, avg # of iterations = 5.0 total cpu time spent up to now is 14.9 secs total energy = -518.48873185 Ry Harris-Foulkes estimate = -518.49259656 Ry estimated scf accuracy < 0.00917291 Ry iteration # 4 ecut= 51.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.83E-05, avg # of iterations = 4.8 total cpu time spent up to now is 17.7 secs total energy = -518.49082778 Ry Harris-Foulkes estimate = -518.49103412 Ry estimated scf accuracy < 0.00056471 Ry iteration # 5 ecut= 51.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.13E-06, avg # of iterations = 4.8 total cpu time spent up to now is 21.0 secs total energy = -518.49096922 Ry Harris-Foulkes estimate = -518.49097092 Ry estimated scf accuracy < 0.00000532 Ry iteration # 6 ecut= 51.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.06E-08, avg # of iterations = 5.2 total cpu time spent up to now is 24.5 secs total energy = -518.49097242 Ry Harris-Foulkes estimate = -518.49097292 Ry estimated scf accuracy < 0.00000137 Ry iteration # 7 ecut= 51.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.74E-09, avg # of iterations = 3.7 total cpu time spent up to now is 26.9 secs total energy = -518.49097260 Ry Harris-Foulkes estimate = -518.49097261 Ry estimated scf accuracy < 0.00000003 Ry iteration # 8 ecut= 51.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 5.41E-11, avg # of iterations = 5.6 total cpu time spent up to now is 30.2 secs total energy = -518.49097263 Ry Harris-Foulkes estimate = -518.49097265 Ry estimated scf accuracy < 0.00000005 Ry iteration # 9 ecut= 51.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 5.41E-11, avg # of iterations = 3.9 total cpu time spent up to now is 32.7 secs End of self-consistent calculation k = 0.0000 0.0000 0.0000 ( 3743 PWs) bands (ev): -37.6843 -37.6843 -16.6677 -16.6677 -16.1626 -16.1626 -16.1626 -16.1626 -3.0692 -3.0692 -3.0692 -3.0692 -3.0384 -3.0384 -3.0373 -3.0373 -2.9290 -2.9290 -2.9290 -2.9290 -2.1886 -2.1886 -2.1886 -2.1886 -2.1706 -2.1706 -2.0659 -2.0659 -2.0659 -2.0659 -2.0141 -2.0141 -1.8543 -1.8543 -1.7822 -1.7822 -1.7822 -1.7822 2.3515 2.3515 9.6699 9.6699 9.6699 9.6699 10.2096 10.2096 10.2096 10.2096 10.3709 10.3709 13.5743 13.5743 13.5743 13.5743 13.5819 13.5819 14.6848 14.6848 15.0358 15.0358 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 0.0000 0.1667 ( 3771 PWs) bands (ev): -37.6842 -37.6842 -16.6686 -16.6686 -16.1644 -16.1644 -16.1627 -16.1627 -3.0617 -3.0617 -3.0446 -3.0446 -3.0186 -3.0186 -3.0172 -3.0172 -2.9238 -2.9238 -2.9205 -2.9205 -2.1899 -2.1899 -2.1755 -2.1755 -2.1659 -2.1659 -2.0697 -2.0697 -2.0677 -2.0677 -2.0347 -2.0347 -1.8723 -1.8723 -1.8225 -1.8225 -1.8016 -1.8016 2.5746 2.5746 7.9451 7.9451 9.8427 9.8427 10.3326 10.3326 10.4569 10.4569 11.5911 11.5911 13.4250 13.4250 13.4807 13.4807 13.5801 13.5801 14.0304 14.0304 14.9271 14.9271 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 0.0000 0.3333 ( 3731 PWs) bands (ev): -37.6840 -37.6840 -16.6703 -16.6703 -16.1680 -16.1680 -16.1628 -16.1628 -3.0501 -3.0501 -2.9934 -2.9934 -2.9706 -2.9706 -2.9658 -2.9658 -2.9133 -2.9133 -2.9069 -2.9069 -2.2021 -2.2021 -2.1657 -2.1657 -2.1239 -2.1239 -2.0855 -2.0855 -2.0696 -2.0696 -2.0687 -2.0687 -1.9285 -1.9285 -1.8995 -1.8995 -1.8350 -1.8350 3.2311 3.2311 6.0867 6.0867 10.3646 10.3646 10.5880 10.5880 10.7576 10.7576 12.5413 12.5413 12.7010 12.7010 13.2893 13.2893 13.4520 13.4520 13.5864 13.5864 14.9133 14.9133 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 ( 3764 PWs) bands (ev): -37.6840 -37.6840 -16.6712 -16.6712 -16.1699 -16.1699 -16.1630 -16.1630 -3.0457 -3.0457 -2.9692 -2.9692 -2.9411 -2.9411 -2.9240 -2.9240 -2.9133 -2.9133 -2.9092 -2.9092 -2.2187 -2.2187 -2.1611 -2.1611 -2.0911 -2.0911 -2.0878 -2.0878 -2.0861 -2.0861 -2.0587 -2.0587 -1.9973 -1.9973 -1.9279 -1.9279 -1.8495 -1.8495 3.9954 3.9954 4.9025 4.9025 10.6907 10.6907 10.9118 10.9118 11.2253 11.2253 11.3415 11.3415 13.3134 13.3134 13.4737 13.4737 13.5813 13.5813 13.5895 13.5895 14.5849 14.5849 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 0.1667 0.1667 ( 3743 PWs) bands (ev): -37.6841 -37.6841 -16.6693 -16.6693 -16.1652 -16.1652 -16.1636 -16.1636 -3.0443 -3.0443 -3.0360 -3.0360 -3.0093 -3.0093 -2.9919 -2.9919 -2.9184 -2.9184 -2.9127 -2.9127 -2.1847 -2.1847 -2.1715 -2.1715 -2.1604 -2.1604 -2.0827 -2.0827 -2.0587 -2.0587 -2.0477 -2.0477 -1.8913 -1.8913 -1.8413 -1.8413 -1.8314 -1.8314 2.7971 2.7971 7.9225 7.9225 8.4232 8.4232 10.5329 10.5329 11.0046 11.0046 12.4284 12.4284 12.7200 12.7200 13.0311 13.0311 13.9452 13.9452 14.3316 14.3316 15.0060 15.0060 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 0.3333 ( 3710 PWs) bands (ev): -37.6840 -37.6840 -16.6708 -16.6708 -16.1682 -16.1682 -16.1638 -16.1638 -3.0312 -3.0312 -2.9964 -2.9964 -2.9689 -2.9689 -2.9530 -2.9530 -2.9100 -2.9100 -2.8994 -2.8994 -2.1971 -2.1971 -2.1649 -2.1649 -2.1242 -2.1242 -2.0999 -2.0999 -2.0754 -2.0754 -2.0417 -2.0417 -1.9442 -1.9442 -1.9021 -1.9021 -1.8682 -1.8682 3.4497 3.4497 6.2962 6.2962 8.7140 8.7140 10.8300 10.8300 11.2102 11.2102 11.9812 11.9812 12.7014 12.7014 13.3034 13.3034 13.6960 13.6960 14.2953 14.2953 14.6822 14.6822 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 0.1667-0.5000 ( 3712 PWs) bands (ev): -37.6839 -37.6839 -16.6716 -16.6716 -16.1699 -16.1699 -16.1639 -16.1639 -3.0267 -3.0267 -2.9726 -2.9726 -2.9382 -2.9382 -2.9355 -2.9355 -2.9091 -2.9091 -2.8964 -2.8964 -2.2115 -2.2115 -2.1650 -2.1650 -2.1081 -2.1081 -2.0860 -2.0860 -2.0779 -2.0779 -2.0413 -2.0413 -1.9881 -1.9881 -1.9340 -1.9340 -1.8853 -1.8853 4.1979 4.1979 5.1382 5.1382 9.1424 9.1424 10.6296 10.6296 11.0210 11.0210 12.5918 12.5918 12.6395 12.6395 12.9328 12.9328 13.6791 13.6791 14.0581 14.0581 14.6872 14.6872 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 0.3333 0.3333 ( 3716 PWs) bands (ev): -37.6838 -37.6838 -16.6720 -16.6720 -16.1697 -16.1697 -16.1652 -16.1652 -2.9992 -2.9992 -2.9881 -2.9881 -2.9560 -2.9560 -2.9426 -2.9426 -2.9017 -2.9017 -2.8892 -2.8892 -2.1994 -2.1994 -2.1455 -2.1455 -2.1274 -2.1274 -2.1062 -2.1062 -2.0717 -2.0717 -2.0149 -2.0149 -1.9789 -1.9789 -1.9399 -1.9399 -1.9173 -1.9173 4.0857 4.0857 6.7385 6.7385 7.0693 7.0693 9.9527 9.9527 11.2752 11.2752 12.2007 12.2007 12.4519 12.4519 13.5994 13.5994 13.9639 13.9639 14.6193 14.6193 14.6856 14.6856 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 0.7502 0.7502 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.3333-0.5000 ( 3722 PWs) bands (ev): -37.6838 -37.6838 -16.6727 -16.6727 -16.1708 -16.1708 -16.1654 -16.1654 -2.9940 -2.9940 -2.9710 -2.9710 -2.9534 -2.9534 -2.9291 -2.9291 -2.9012 -2.9012 -2.8862 -2.8862 -2.1943 -2.1943 -2.1583 -2.1583 -2.1131 -2.1131 -2.0853 -2.0853 -2.0670 -2.0670 -2.0429 -2.0429 -1.9811 -1.9811 -1.9608 -1.9608 -1.9409 -1.9409 4.7929 4.7929 5.7842 5.7842 7.4300 7.4300 9.1105 9.1105 11.5154 11.5154 12.0613 12.0613 13.2760 13.2760 13.3802 13.3802 13.7940 13.7940 14.1788 14.1788 14.6529 14.6529 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 ( 3676 PWs) bands (ev): -37.6837 -37.6837 -16.6731 -16.6731 -16.1714 -16.1714 -16.1658 -16.1658 -2.9925 -2.9925 -2.9604 -2.9604 -2.9475 -2.9475 -2.9268 -2.9268 -2.9000 -2.9000 -2.8833 -2.8833 -2.1818 -2.1818 -2.1400 -2.1400 -2.1044 -2.1044 -2.0877 -2.0877 -2.0639 -2.0639 -2.0533 -2.0533 -2.0291 -2.0291 -1.9665 -1.9665 -1.9368 -1.9368 5.4752 5.4752 6.3401 6.3401 6.3725 6.3725 8.1800 8.1800 11.8654 11.8654 11.8720 11.8720 13.3508 13.3508 13.7892 13.7892 13.8544 13.8544 14.2302 14.2302 15.0862 15.0862 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 ( 3713 PWs) bands (ev): -37.6841 -37.6841 -16.6699 -16.6699 -16.1655 -16.1655 -16.1647 -16.1647 -3.0347 -3.0347 -3.0297 -3.0297 -2.9936 -2.9936 -2.9760 -2.9760 -2.9132 -2.9132 -2.9067 -2.9067 -2.1804 -2.1804 -2.1641 -2.1641 -2.1603 -2.1603 -2.0924 -2.0924 -2.0626 -2.0626 -2.0431 -2.0431 -1.9177 -1.9177 -1.8617 -1.8617 -1.8421 -1.8421 3.0192 3.0192 8.0778 8.0778 8.1059 8.1059 9.2740 9.2740 12.0816 12.0816 12.0972 12.0972 13.0021 13.0021 13.1092 13.1092 13.8207 13.8207 14.5758 14.5758 14.6256 14.6256 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 0.9999 0.9999 0.9998 0.9998 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 ( 3713 PWs) bands (ev): -37.6839 -37.6839 -16.6713 -16.6713 -16.1683 -16.1683 -16.1650 -16.1650 -3.0226 -3.0226 -3.0000 -3.0000 -2.9639 -2.9639 -2.9434 -2.9434 -2.9095 -2.9095 -2.8958 -2.8958 -2.1961 -2.1961 -2.1635 -2.1635 -2.1281 -2.1281 -2.1045 -2.1045 -2.0738 -2.0738 -2.0269 -2.0269 -1.9658 -1.9658 -1.9134 -1.9134 -1.8702 -1.8702 3.6686 3.6686 6.4996 6.4996 8.5477 8.5477 9.6153 9.6153 11.1422 11.1422 11.8635 11.8635 13.3705 13.3705 13.4058 13.4058 13.8206 13.8206 14.0980 14.0980 14.2979 14.2979 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 0.1667-0.5000 ( 3746 PWs) bands (ev): -37.6838 -37.6838 -16.6721 -16.6721 -16.1700 -16.1700 -16.1650 -16.1650 -3.0179 -3.0179 -2.9783 -2.9783 -2.9424 -2.9424 -2.9300 -2.9300 -2.9144 -2.9144 -2.8921 -2.8921 -2.2127 -2.2127 -2.1639 -2.1639 -2.1228 -2.1228 -2.0794 -2.0794 -2.0698 -2.0698 -2.0445 -2.0445 -1.9690 -1.9690 -1.9523 -1.9523 -1.8911 -1.8911 4.4048 4.4048 5.3662 5.3662 8.9250 8.9250 10.1469 10.1469 10.5329 10.5329 11.3478 11.3478 13.4264 13.4264 13.5910 13.5910 13.6470 13.6470 13.9964 13.9964 14.1780 14.1780 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 ( 3726 PWs) bands (ev): -37.6838 -37.6838 -16.6724 -16.6724 -16.1694 -16.1694 -16.1663 -16.1663 -3.0029 -3.0029 -2.9978 -2.9978 -2.9548 -2.9548 -2.9318 -2.9318 -2.9097 -2.9097 -2.8914 -2.8914 -2.2085 -2.2085 -2.1565 -2.1565 -2.1286 -2.1286 -2.0994 -2.0994 -2.0617 -2.0617 -2.0201 -2.0201 -1.9973 -1.9973 -1.9365 -1.9365 -1.8825 -1.8825 4.3050 4.3050 6.9091 6.9091 7.2715 7.2715 9.7688 9.7688 10.1347 10.1347 11.4862 11.4862 12.8824 12.8824 13.5158 13.5158 13.8088 13.8088 14.4781 14.4781 15.0310 15.0310 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 ( 3732 PWs) bands (ev): -37.6837 -37.6837 -16.6730 -16.6730 -16.1704 -16.1704 -16.1665 -16.1665 -2.9988 -2.9988 -2.9841 -2.9841 -2.9531 -2.9531 -2.9249 -2.9249 -2.9137 -2.9137 -2.8908 -2.8908 -2.2152 -2.2152 -2.1639 -2.1639 -2.1207 -2.1207 -2.0744 -2.0744 -2.0578 -2.0578 -2.0451 -2.0451 -2.0054 -2.0054 -1.9317 -1.9317 -1.9008 -1.9008 5.0130 5.0130 5.9878 5.9878 7.5936 7.5936 9.2725 9.2725 10.4042 10.4042 11.1198 11.1198 12.4351 12.4352 13.6980 13.6980 13.8779 13.8779 14.4468 14.4468 14.8657 14.8657 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 ( 3688 PWs) bands (ev): -37.6837 -37.6837 -16.6733 -16.6733 -16.1710 -16.1710 -16.1668 -16.1668 -2.9983 -2.9983 -2.9731 -2.9731 -2.9587 -2.9587 -2.9197 -2.9197 -2.9176 -2.9176 -2.8917 -2.8917 -2.2148 -2.2148 -2.1705 -2.1705 -2.0839 -2.0839 -2.0829 -2.0829 -2.0648 -2.0648 -2.0513 -2.0513 -2.0239 -2.0239 -1.9181 -1.9181 -1.9063 -1.9063 5.7257 5.7257 6.5113 6.5113 6.5432 6.5432 8.3905 8.3905 11.1479 11.1479 11.1938 11.1938 11.4740 11.4740 13.8315 13.8315 13.9056 13.9056 14.8477 14.8477 15.0222 15.0223 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3333 0.3333 0.3333 ( 3710 PWs) bands (ev): -37.6837 -37.6837 -16.6731 -16.6731 -16.1690 -16.1690 -16.1683 -16.1683 -3.0058 -3.0058 -3.0037 -3.0037 -2.9538 -2.9538 -2.9292 -2.9292 -2.9207 -2.9207 -2.8987 -2.8987 -2.2308 -2.2308 -2.1833 -2.1833 -2.1068 -2.1068 -2.0896 -2.0896 -2.0511 -2.0511 -2.0236 -2.0236 -2.0174 -2.0174 -1.9051 -1.9051 -1.8586 -1.8586 4.9417 4.9417 7.3659 7.3659 7.3729 7.3729 8.6257 8.6257 10.2215 10.2215 10.3104 10.3104 11.4571 11.4571 14.0433 14.0433 14.0471 14.0471 14.2733 14.2733 14.8369 14.8387 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3333 0.3333-0.5000 ( 3700 PWs) bands (ev): -37.6836 -37.6836 -16.6735 -16.6735 -16.1698 -16.1698 -16.1683 -16.1683 -3.0041 -3.0041 -3.0020 -3.0020 -2.9552 -2.9552 -2.9400 -2.9400 -2.9196 -2.9196 -2.9037 -2.9037 -2.2412 -2.2412 -2.1960 -2.1960 -2.0975 -2.0975 -2.0711 -2.0711 -2.0587 -2.0587 -2.0358 -2.0358 -2.0100 -2.0100 -1.8813 -1.8813 -1.8609 -1.8609 5.6569 5.6569 6.5360 6.5360 7.7439 7.7439 9.1343 9.1343 9.5796 9.5796 9.7920 9.7920 10.9964 10.9964 13.9061 13.9061 14.1397 14.1397 14.3434 14.3434 14.7465 14.7465 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3333-0.5000-0.5000 ( 3716 PWs) bands (ev): -37.6836 -37.6836 -16.6738 -16.6738 -16.1701 -16.1701 -16.1687 -16.1687 -3.0105 -3.0105 -3.0037 -3.0037 -2.9610 -2.9610 -2.9482 -2.9482 -2.9213 -2.9213 -2.9111 -2.9111 -2.2508 -2.2508 -2.2110 -2.2110 -2.0757 -2.0757 -2.0711 -2.0711 -2.0601 -2.0601 -2.0527 -2.0527 -1.9948 -1.9948 -1.8544 -1.8544 -1.8526 -1.8526 6.4587 6.4587 6.9774 6.9774 7.0037 7.0037 8.9000 8.9000 9.4444 9.4444 9.8881 9.8881 9.9740 9.9740 13.8798 13.8798 14.0166 14.0166 14.4664 14.4664 14.9431 14.9431 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.5000-0.5000-0.5000 ( 3648 PWs) bands (ev): -37.6835 -37.6835 -16.6739 -16.6739 -16.1695 -16.1695 -16.1695 -16.1695 -3.0166 -3.0166 -3.0166 -3.0166 -2.9616 -2.9616 -2.9616 -2.9616 -2.9238 -2.9238 -2.9206 -2.9206 -2.2624 -2.2624 -2.2256 -2.2256 -2.0710 -2.0710 -2.0710 -2.0710 -2.0528 -2.0528 -2.0528 -2.0528 -1.9792 -1.9792 -1.8277 -1.8277 -1.8277 -1.8277 7.3571 7.3571 7.3767 7.3767 7.3767 7.3767 8.0929 8.0929 9.1859 9.1859 9.1859 9.1859 9.3409 9.3409 13.5644 13.5644 14.0745 14.0745 14.0745 14.0745 14.9596 14.9600 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 the Fermi energy is 12.2157 ev ! total energy = -518.49097263 Ry Harris-Foulkes estimate = -518.49097263 Ry estimated scf accuracy < 1.2E-09 Ry The total energy is the sum of the following terms: one-electron contribution = -124.25492117 Ry hartree contribution = 101.49917678 Ry xc contribution = -156.23159956 Ry ewald contribution = -339.50356605 Ry smearing contrib. (-TS) = -0.00006264 Ry convergence has been achieved in 9 iterations Writing output data file ScIn3.save init_run : 1.05s CPU 1.13s WALL ( 1 calls) electrons : 29.06s CPU 29.66s WALL ( 1 calls) Called by init_run: wfcinit : 0.75s CPU 0.76s WALL ( 1 calls) potinit : 0.02s CPU 0.02s WALL ( 1 calls) Called by electrons: c_bands : 24.38s CPU 24.82s WALL ( 10 calls) sum_band : 3.87s CPU 3.94s WALL ( 10 calls) v_of_rho : 0.05s CPU 0.04s WALL ( 10 calls) v_h : 0.00s CPU 0.00s WALL ( 10 calls) v_xc : 0.04s CPU 0.04s WALL ( 10 calls) newd : 0.77s CPU 0.81s WALL ( 10 calls) mix_rho : 0.02s CPU 0.03s WALL ( 10 calls) Called by c_bands: init_us_2 : 0.04s CPU 0.04s WALL ( 420 calls) cegterg : 23.52s CPU 23.86s WALL ( 200 calls) Called by sum_band: sum_band:bec : 0.82s CPU 0.85s WALL ( 200 calls) addusdens : 0.58s CPU 0.58s WALL ( 10 calls) Called by *egterg: h_psi : 13.37s CPU 13.49s WALL ( 1116 calls) s_psi : 0.81s CPU 0.86s WALL ( 1116 calls) g_psi : 0.03s CPU 0.03s WALL ( 896 calls) cdiaghg : 7.78s CPU 7.99s WALL ( 1076 calls) cegterg:over : 0.76s CPU 0.70s WALL ( 896 calls) cegterg:upda : 0.58s CPU 0.65s WALL ( 896 calls) cegterg:last : 0.19s CPU 0.19s WALL ( 200 calls) cdiaghg:chol : 0.34s CPU 0.46s WALL ( 1076 calls) cdiaghg:inve : 0.28s CPU 0.30s WALL ( 1076 calls) cdiaghg:para : 0.47s CPU 0.49s WALL ( 2152 calls) Called by h_psi: h_psi:vloc : 11.36s CPU 11.50s WALL ( 1116 calls) h_psi:vnl : 1.98s CPU 1.95s WALL ( 1116 calls) add_vuspsi : 1.06s CPU 1.01s WALL ( 1116 calls) General routines calbec : 1.18s CPU 1.19s WALL ( 1316 calls) fft : 0.10s CPU 0.10s WALL ( 304 calls) ffts : 0.02s CPU 0.01s WALL ( 80 calls) fftw : 12.42s CPU 12.64s WALL ( 160272 calls) interpolate : 0.04s CPU 0.04s WALL ( 80 calls) Parallel routines fft_scatter : 5.06s CPU 4.90s WALL ( 160656 calls) PWSCF : 32.87s CPU 34.34s WALL This run was terminated on: 19:20:41 5Jan2017 =------------------------------------------------------------------------------= JOB DONE. =------------------------------------------------------------------------------=