Program PWSCF v.5.3.0 (svn rev. 11974) starts on 5Jan2017 at 18:28:58 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 Sc.rel-pbe-spn-rrkjus_psl.1.0.0.UPF: wavefunction(s) 3S 3P 3P renormalized file Ga.rel-pbe-dnl-rrkjus_psl.1.0.0.UPF: wavefunction(s) 3D 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 52 27 8 1744 629 104 Max 53 28 9 1751 642 107 Sum 1901 973 293 62933 22887 3791 bravais-lattice index = 14 lattice parameter (alat) = 7.7384 a.u. unit-cell volume = 463.4023 (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)= 7.738428 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 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 PseudoPot. # 2 for Ga read from file: /users/gautes/Pseudo/Ga.rel-pbe-dnl-rrkjus_psl.1.0.0.UPF MD5 check sum: a45069c11dc40ba088a6a50723da268c 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 1205 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 Sc 11.00 44.95590 Sc( 1.00) Ga 13.00 69.72300 Ga( 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: 62933 G-vectors FFT dimensions: ( 50, 50, 50) Smooth grid: 22887 G-vectors FFT dimensions: ( 36, 36, 36) Largest allocated arrays est. size (Mb) dimensions Kohn-Sham Wavefunctions 0.16 Mb ( 176, 60) NL pseudopotentials 0.18 Mb ( 88, 136) Each V/rho on FFT grid 0.08 Mb ( 5000) Each G-vector array 0.01 Mb ( 1749) G-vector shells 0.00 Mb ( 397) Largest temporary arrays est. size (Mb) dimensions Auxiliary wavefunctions 0.64 Mb ( 176, 240) Each subspace H/S matrix 0.05 Mb ( 60, 60) Each matrix 0.25 Mb ( 136, 2, 60) Arrays for rho mixing 0.61 Mb ( 5000, 8) Check: negative/imaginary core charge= -0.000004 0.000000 Initial potential from superposition of free atoms starting charge 49.98930, renormalised to 50.00000 Starting wfc are 74 randomized atomic wfcs total cpu time spent up to now is 2.8 secs per-process dynamical memory: 38.4 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 = 1.57E-04, avg # of iterations = 4.2 total cpu time spent up to now is 6.2 secs total energy = -611.03530471 Ry Harris-Foulkes estimate = -611.09669325 Ry estimated scf accuracy < 0.08471234 Ry iteration # 2 ecut= 51.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.69E-04, avg # of iterations = 4.3 total cpu time spent up to now is 8.8 secs total energy = -611.04277333 Ry Harris-Foulkes estimate = -611.09893197 Ry estimated scf accuracy < 0.11333208 Ry iteration # 3 ecut= 51.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.69E-04, avg # of iterations = 4.2 total cpu time spent up to now is 10.9 secs total energy = -611.06820881 Ry Harris-Foulkes estimate = -611.07233327 Ry estimated scf accuracy < 0.00870872 Ry iteration # 4 ecut= 51.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.74E-05, avg # of iterations = 4.3 total cpu time spent up to now is 13.1 secs total energy = -611.07030136 Ry Harris-Foulkes estimate = -611.07062783 Ry estimated scf accuracy < 0.00076761 Ry iteration # 5 ecut= 51.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.54E-06, avg # of iterations = 4.7 total cpu time spent up to now is 15.4 secs total energy = -611.07044503 Ry Harris-Foulkes estimate = -611.07044713 Ry estimated scf accuracy < 0.00000900 Ry iteration # 6 ecut= 51.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.80E-08, avg # of iterations = 4.5 total cpu time spent up to now is 17.9 secs total energy = -611.07045001 Ry Harris-Foulkes estimate = -611.07045054 Ry estimated scf accuracy < 0.00000118 Ry iteration # 7 ecut= 51.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.37E-09, avg # of iterations = 3.9 total cpu time spent up to now is 19.8 secs total energy = -611.07045026 Ry Harris-Foulkes estimate = -611.07045026 Ry estimated scf accuracy < 0.00000001 Ry iteration # 8 ecut= 51.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.44E-11, avg # of iterations = 4.6 total cpu time spent up to now is 22.2 secs End of self-consistent calculation k = 0.0000 0.0000 0.0000 ( 2897 PWs) bands (ev): -37.4136 -37.4136 -16.4230 -16.4230 -15.9200 -15.9200 -15.9200 -15.9200 -3.2909 -3.2909 -3.2909 -3.2909 -3.2849 -3.2849 -3.2794 -3.2794 -3.2113 -3.2113 -3.2113 -3.2113 -2.8121 -2.8121 -2.8121 -2.8121 -2.7872 -2.7872 -2.7275 -2.7275 -2.7275 -2.7275 -2.6957 -2.6957 -2.6069 -2.6069 -2.5682 -2.5682 -2.5682 -2.5682 0.9820 0.9820 8.7714 8.7714 8.7714 8.7714 9.9485 9.9485 9.9485 9.9485 9.9962 9.9962 13.6545 13.6545 13.6545 13.6545 13.6668 13.6668 14.9719 14.9719 15.4172 15.4172 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 ( 2849 PWs) bands (ev): -37.4133 -37.4133 -16.4253 -16.4253 -15.9254 -15.9254 -15.9196 -15.9196 -3.2851 -3.2851 -3.2753 -3.2753 -3.2691 -3.2691 -3.2648 -3.2648 -3.2059 -3.2059 -3.2040 -3.2040 -2.8106 -2.8106 -2.8017 -2.8017 -2.7855 -2.7855 -2.7306 -2.7306 -2.7292 -2.7292 -2.7084 -2.7084 -2.6167 -2.6167 -2.5912 -2.5912 -2.5785 -2.5785 1.2391 1.2391 7.1492 7.1492 8.9856 8.9856 10.0282 10.0282 10.0697 10.0697 11.1925 11.1925 13.4579 13.4579 13.4926 13.4926 13.6847 13.6847 14.0362 14.0362 15.3080 15.3080 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 ( 2846 PWs) bands (ev): -37.4127 -37.4127 -16.4302 -16.4302 -15.9360 -15.9360 -15.9191 -15.9191 -3.2767 -3.2767 -3.2459 -3.2459 -3.2303 -3.2303 -3.2280 -3.2280 -3.1953 -3.1953 -3.1921 -3.1921 -2.8146 -2.8146 -2.7856 -2.7856 -2.7691 -2.7691 -2.7439 -2.7439 -2.7350 -2.7350 -2.7314 -2.7314 -2.6519 -2.6519 -2.6336 -2.6336 -2.5965 -2.5965 1.9882 1.9882 5.1553 5.1553 9.6322 9.6322 10.1750 10.1750 10.2397 10.2397 12.2255 12.2255 12.5727 12.5727 13.2891 13.2891 13.3730 13.3730 13.7381 13.7381 15.2783 15.2783 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 ( 2874 PWs) bands (ev): -37.4124 -37.4124 -16.4329 -16.4329 -15.9414 -15.9414 -15.9189 -15.9189 -3.2726 -3.2726 -3.2312 -3.2312 -3.2073 -3.2073 -3.1990 -3.1990 -3.1949 -3.1949 -3.1901 -3.1901 -2.8246 -2.8246 -2.7814 -2.7814 -2.7484 -2.7484 -2.7473 -2.7473 -2.7439 -2.7439 -2.7342 -2.7342 -2.6925 -2.6925 -2.6480 -2.6480 -2.6041 -2.6041 2.8493 2.8493 3.8549 3.8549 10.2352 10.2352 10.3153 10.3153 10.6878 10.6878 10.7538 10.7538 13.3207 13.3207 13.4413 13.4413 13.7654 13.7654 13.8345 13.8345 14.4635 14.4635 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 ( 2843 PWs) bands (ev): -37.4130 -37.4130 -16.4275 -16.4275 -15.9277 -15.9277 -15.9221 -15.9221 -3.2742 -3.2742 -3.2692 -3.2692 -3.2606 -3.2606 -3.2483 -3.2483 -3.2014 -3.2014 -3.1971 -3.1971 -2.8057 -2.8057 -2.7978 -2.7978 -2.7837 -2.7837 -2.7383 -2.7383 -2.7260 -2.7260 -2.7175 -2.7175 -2.6284 -2.6284 -2.6016 -2.6016 -2.5959 -2.5959 1.4933 1.4933 7.1111 7.1111 7.6815 7.6815 10.1627 10.1627 10.4546 10.4546 12.1958 12.1958 12.5118 12.5118 12.9099 12.9099 14.2027 14.2027 14.5970 14.5970 15.1438 15.1438 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 ( 2833 PWs) bands (ev): -37.4124 -37.4124 -16.4320 -16.4320 -15.9370 -15.9370 -15.9223 -15.9223 -3.2645 -3.2645 -3.2457 -3.2457 -3.2301 -3.2301 -3.2191 -3.2191 -3.1926 -3.1926 -3.1859 -3.1859 -2.8107 -2.8107 -2.7874 -2.7874 -2.7679 -2.7679 -2.7512 -2.7512 -2.7370 -2.7370 -2.7190 -2.7190 -2.6614 -2.6614 -2.6354 -2.6354 -2.6164 -2.6164 2.2313 2.2313 5.3785 5.3785 7.9706 7.9706 10.3881 10.3881 10.6483 10.6483 11.7021 11.7021 12.5160 12.5160 13.3208 13.3208 13.7293 13.7293 14.6505 14.6505 15.0379 15.0379 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 ( 2852 PWs) bands (ev): -37.4121 -37.4121 -16.4344 -16.4344 -15.9420 -15.9420 -15.9220 -15.9220 -3.2610 -3.2610 -3.2307 -3.2307 -3.2077 -3.2077 -3.2066 -3.2066 -3.1897 -3.1897 -3.1829 -3.1829 -2.8202 -2.8202 -2.7863 -2.7863 -2.7577 -2.7577 -2.7449 -2.7449 -2.7417 -2.7417 -2.7196 -2.7196 -2.6887 -2.6887 -2.6527 -2.6527 -2.6255 -2.6255 3.0639 3.0639 4.1168 4.1168 8.4141 8.4141 10.1025 10.1025 10.4974 10.4974 12.2816 12.2816 12.4427 12.4427 12.9035 12.9035 14.0045 14.0045 14.2047 14.2047 15.0335 15.0335 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 ( 2844 PWs) bands (ev): -37.4118 -37.4118 -16.4358 -16.4358 -15.9417 -15.9417 -15.9258 -15.9258 -3.2427 -3.2427 -3.2393 -3.2393 -3.2208 -3.2208 -3.2113 -3.2113 -3.1857 -3.1857 -3.1776 -3.1776 -2.8115 -2.8115 -2.7774 -2.7774 -2.7682 -2.7682 -2.7551 -2.7551 -2.7368 -2.7368 -2.7047 -2.7047 -2.6816 -2.6816 -2.6573 -2.6573 -2.6461 -2.6461 2.9318 2.9318 5.8476 5.8476 6.1967 6.1967 9.4162 9.4162 10.8282 10.8282 11.8962 11.8962 12.2035 12.2035 13.7628 13.7628 14.2124 14.2124 14.9292 14.9292 15.0013 15.0013 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 0.7500 0.7500 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 ( 2836 PWs) bands (ev): -37.4115 -37.4115 -16.4377 -16.4377 -15.9452 -15.9452 -15.9262 -15.9262 -3.2385 -3.2385 -3.2283 -3.2283 -3.2171 -3.2171 -3.2030 -3.2030 -3.1842 -3.1842 -3.1751 -3.1751 -2.8078 -2.8078 -2.7859 -2.7859 -2.7595 -2.7595 -2.7437 -2.7437 -2.7348 -2.7348 -2.7189 -2.7189 -2.6834 -2.6834 -2.6708 -2.6708 -2.6595 -2.6595 3.6919 3.6919 4.8262 4.8262 6.5584 6.5584 8.5431 8.5431 11.0679 11.0679 11.7434 11.7434 13.2154 13.2154 13.3741 13.3741 14.1466 14.1466 14.3670 14.3670 14.5867 14.5867 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 ( 2832 PWs) bands (ev): -37.4112 -37.4112 -16.4395 -16.4395 -15.9478 -15.9478 -15.9273 -15.9273 -3.2373 -3.2373 -3.2213 -3.2213 -3.2123 -3.2123 -3.2036 -3.2036 -3.1835 -3.1835 -3.1725 -3.1725 -2.7984 -2.7984 -2.7748 -2.7748 -2.7572 -2.7572 -2.7475 -2.7475 -2.7331 -2.7331 -2.7220 -2.7220 -2.7106 -2.7106 -2.6757 -2.6757 -2.6587 -2.6587 4.3893 4.3893 5.4335 5.4335 5.4354 5.4354 7.5687 7.5687 11.5020 11.5020 11.5031 11.5031 13.3077 13.3077 13.9316 13.9316 14.2036 14.2036 14.2157 14.2157 15.1287 15.1292 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 ( 2839 PWs) bands (ev): -37.4127 -37.4127 -16.4295 -16.4295 -15.9279 -15.9279 -15.9264 -15.9264 -3.2714 -3.2714 -3.2623 -3.2623 -3.2488 -3.2488 -3.2369 -3.2369 -3.1966 -3.1966 -3.1922 -3.1922 -2.8019 -2.8019 -2.7935 -2.7935 -2.7836 -2.7836 -2.7453 -2.7453 -2.7274 -2.7274 -2.7178 -2.7178 -2.6446 -2.6446 -2.6156 -2.6156 -2.6001 -2.6001 1.7449 1.7449 7.2816 7.2816 7.2859 7.2859 8.7582 8.7582 11.7154 11.7154 11.7169 11.7169 12.9228 12.9228 12.9712 12.9712 14.0635 14.0635 14.8513 14.8513 14.8778 14.8778 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1667 0.1667 0.3333 ( 2845 PWs) bands (ev): -37.4121 -37.4121 -16.4337 -16.4337 -15.9371 -15.9371 -15.9260 -15.9260 -3.2605 -3.2605 -3.2454 -3.2454 -3.2276 -3.2276 -3.2129 -3.2129 -3.1913 -3.1913 -3.1833 -3.1833 -2.8093 -2.8093 -2.7876 -2.7876 -2.7694 -2.7694 -2.7553 -2.7553 -2.7363 -2.7363 -2.7106 -2.7106 -2.6732 -2.6732 -2.6452 -2.6452 -2.6160 -2.6160 2.4731 2.4731 5.5914 5.5914 7.7463 7.7463 9.0736 9.0736 10.6387 10.6387 11.5129 11.5129 13.3007 13.3007 13.4846 13.4846 14.0087 14.0087 14.3319 14.3319 14.6122 14.6122 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 ( 2856 PWs) bands (ev): -37.4118 -37.4118 -16.4359 -16.4359 -15.9420 -15.9420 -15.9255 -15.9255 -3.2560 -3.2560 -3.2323 -3.2323 -3.2099 -3.2099 -3.2043 -3.2043 -3.1932 -3.1932 -3.1801 -3.1801 -2.8198 -2.8198 -2.7867 -2.7867 -2.7670 -2.7670 -2.7416 -2.7416 -2.7357 -2.7357 -2.7205 -2.7205 -2.6772 -2.6772 -2.6654 -2.6654 -2.6277 -2.6277 3.2831 3.2831 4.3667 4.3667 8.1165 8.1165 9.6104 9.6104 10.0029 10.0029 11.0019 11.0019 13.4267 13.4267 13.5112 13.5112 14.0012 14.0012 14.1876 14.1876 14.5471 14.5471 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 ( 2853 PWs) bands (ev): -37.4115 -37.4115 -16.4371 -16.4371 -15.9407 -15.9407 -15.9300 -15.9300 -3.2491 -3.2491 -3.2416 -3.2416 -3.2200 -3.2200 -3.2063 -3.2063 -3.1902 -3.1902 -3.1805 -3.1805 -2.8157 -2.8157 -2.7836 -2.7836 -2.7700 -2.7700 -2.7536 -2.7536 -2.7299 -2.7299 -2.7066 -2.7066 -2.6926 -2.6926 -2.6587 -2.6587 -2.6230 -2.6230 3.1694 3.1694 6.0080 6.0080 6.3982 6.3982 9.1923 9.1923 9.6186 9.6186 11.0664 11.0664 12.7181 12.7181 13.6587 13.6587 14.0866 14.0866 14.9142 14.9142 15.5381 15.5390 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 ( 2840 PWs) bands (ev): -37.4112 -37.4112 -16.4388 -16.4388 -15.9441 -15.9441 -15.9302 -15.9302 -3.2430 -3.2430 -3.2348 -3.2348 -3.2168 -3.2168 -3.2027 -3.2027 -3.1929 -3.1929 -3.1804 -3.1804 -2.8192 -2.8192 -2.7882 -2.7882 -2.7664 -2.7664 -2.7389 -2.7389 -2.7281 -2.7281 -2.7205 -2.7205 -2.6982 -2.6982 -2.6546 -2.6546 -2.6337 -2.6337 3.9244 3.9244 5.0363 5.0363 6.6944 6.6944 8.7367 8.7367 9.8683 9.8683 10.6868 10.6868 12.1559 12.1559 14.0103 14.0103 14.2203 14.2203 14.7424 14.7424 15.4095 15.4095 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 ( 2868 PWs) bands (ev): -37.4110 -37.4110 -16.4405 -16.4405 -15.9466 -15.9466 -15.9312 -15.9312 -3.2418 -3.2418 -3.2271 -3.2271 -3.2216 -3.2216 -3.2031 -3.2031 -3.1944 -3.1944 -3.1818 -3.1818 -2.8186 -2.8186 -2.7920 -2.7920 -2.7459 -2.7459 -2.7453 -2.7453 -2.7338 -2.7338 -2.7243 -2.7243 -2.7073 -2.7073 -2.6449 -2.6449 -2.6396 -2.6396 4.6537 4.6537 5.5890 5.5890 5.5918 5.5918 7.8279 7.8279 10.7267 10.7267 10.7385 10.7385 10.9971 10.9971 14.2560 14.2560 14.2734 14.2734 15.3297 15.3297 15.4081 15.4083 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 ( 2857 PWs) bands (ev): -37.4110 -37.4110 -16.4398 -16.4398 -15.9392 -15.9392 -15.9377 -15.9377 -3.2522 -3.2522 -3.2442 -3.2442 -3.2182 -3.2182 -3.2037 -3.2037 -3.2023 -3.2023 -3.1880 -3.1880 -2.8280 -2.8280 -2.7990 -2.7990 -2.7580 -2.7580 -2.7517 -2.7517 -2.7219 -2.7219 -2.7089 -2.7089 -2.7063 -2.7063 -2.6385 -2.6385 -2.6088 -2.6088 3.8530 3.8530 6.4239 6.4239 6.4263 6.4263 8.0461 8.0461 9.7792 9.7792 9.8042 9.8042 11.0492 11.0492 14.4189 14.4189 14.4219 14.4219 14.8333 14.8333 15.3567 15.3602 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 ( 2852 PWs) bands (ev): -37.4107 -37.4107 -16.4412 -16.4412 -15.9426 -15.9426 -15.9373 -15.9373 -3.2490 -3.2490 -3.2447 -3.2447 -3.2180 -3.2180 -3.2098 -3.2098 -3.2056 -3.2056 -3.1928 -3.1928 -2.8337 -2.8337 -2.8066 -2.8066 -2.7548 -2.7548 -2.7382 -2.7382 -2.7296 -2.7296 -2.7194 -2.7194 -2.6973 -2.6973 -2.6237 -2.6237 -2.6103 -2.6103 4.6005 4.6005 5.5811 5.5811 6.7329 6.7329 8.5942 8.5942 9.1532 9.1532 9.2500 9.2500 10.5307 10.5307 14.3126 14.3126 14.5484 14.5484 14.9197 14.9197 15.2602 15.2602 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 ( 2884 PWs) bands (ev): -37.4104 -37.4104 -16.4426 -16.4426 -15.9439 -15.9439 -15.9388 -15.9388 -3.2513 -3.2513 -3.2478 -3.2478 -3.2221 -3.2221 -3.2140 -3.2140 -3.2110 -3.2110 -3.1995 -3.1995 -2.8390 -2.8390 -2.8153 -2.8153 -2.7410 -2.7410 -2.7391 -2.7391 -2.7331 -2.7331 -2.7294 -2.7294 -2.6874 -2.6874 -2.6068 -2.6068 -2.6063 -2.6063 5.4206 5.4206 5.9908 5.9908 5.9951 5.9951 8.4530 8.4530 8.7702 8.7702 9.4685 9.4685 9.4892 9.4892 14.3608 14.3608 14.3953 14.3953 15.1930 15.1930 15.5349 15.5354 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 ( 2872 PWs) bands (ev): -37.4102 -37.4102 -16.4436 -16.4436 -15.9425 -15.9425 -15.9425 -15.9425 -3.2567 -3.2567 -3.2567 -3.2567 -3.2226 -3.2226 -3.2226 -3.2226 -3.2160 -3.2160 -3.2080 -3.2080 -2.8454 -2.8454 -2.8239 -2.8239 -2.7392 -2.7392 -2.7392 -2.7392 -2.7305 -2.7305 -2.7305 -2.7305 -2.6778 -2.6778 -2.5916 -2.5916 -2.5916 -2.5916 6.2794 6.2794 6.2864 6.2864 6.2864 6.2864 7.4151 7.4151 8.8441 8.8441 8.8441 8.8441 8.8782 8.8782 14.2590 14.2590 14.4592 14.4592 14.4592 14.4592 15.5687 15.5687 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 11.9112 ev ! total energy = -611.07045026 Ry Harris-Foulkes estimate = -611.07045027 Ry estimated scf accuracy < 6.4E-09 Ry The total energy is the sum of the following terms: one-electron contribution = -283.56304627 Ry hartree contribution = 191.87950306 Ry xc contribution = -148.21286038 Ry ewald contribution = -371.17398418 Ry smearing contrib. (-TS) = -0.00006249 Ry convergence has been achieved in 8 iterations Writing output data file ScGa3.save init_run : 0.71s CPU 0.79s WALL ( 1 calls) electrons : 19.04s CPU 19.43s WALL ( 1 calls) Called by init_run: wfcinit : 0.50s CPU 0.53s WALL ( 1 calls) potinit : 0.01s CPU 0.02s WALL ( 1 calls) Called by electrons: c_bands : 15.78s CPU 16.10s WALL ( 9 calls) sum_band : 2.59s CPU 2.63s WALL ( 9 calls) v_of_rho : 0.04s CPU 0.03s WALL ( 9 calls) v_h : 0.00s CPU 0.00s WALL ( 9 calls) v_xc : 0.04s CPU 0.03s WALL ( 9 calls) newd : 0.66s CPU 0.67s WALL ( 9 calls) mix_rho : 0.03s CPU 0.02s WALL ( 9 calls) Called by c_bands: init_us_2 : 0.01s CPU 0.03s WALL ( 380 calls) cegterg : 15.20s CPU 15.42s WALL ( 180 calls) Called by sum_band: sum_band:bec : 0.75s CPU 0.76s WALL ( 180 calls) addusdens : 0.39s CPU 0.39s WALL ( 9 calls) Called by *egterg: h_psi : 7.20s CPU 7.38s WALL ( 938 calls) s_psi : 0.75s CPU 0.72s WALL ( 938 calls) g_psi : 0.02s CPU 0.02s WALL ( 738 calls) cdiaghg : 6.09s CPU 6.25s WALL ( 898 calls) cegterg:over : 0.50s CPU 0.48s WALL ( 738 calls) cegterg:upda : 0.41s CPU 0.41s WALL ( 738 calls) cegterg:last : 0.15s CPU 0.14s WALL ( 180 calls) cdiaghg:chol : 0.33s CPU 0.35s WALL ( 898 calls) cdiaghg:inve : 0.21s CPU 0.22s WALL ( 898 calls) cdiaghg:para : 0.35s CPU 0.38s WALL ( 1796 calls) Called by h_psi: h_psi:vloc : 5.67s CPU 5.81s WALL ( 938 calls) h_psi:vnl : 1.51s CPU 1.55s WALL ( 938 calls) add_vuspsi : 0.82s CPU 0.82s WALL ( 938 calls) General routines calbec : 0.86s CPU 0.93s WALL ( 1118 calls) fft : 0.08s CPU 0.07s WALL ( 273 calls) ffts : 0.00s CPU 0.01s WALL ( 72 calls) fftw : 6.27s CPU 6.36s WALL ( 141308 calls) interpolate : 0.02s CPU 0.03s WALL ( 72 calls) Parallel routines fft_scatter : 3.18s CPU 3.32s WALL ( 141653 calls) PWSCF : 22.31s CPU 23.58s WALL This run was terminated on: 18:29:22 5Jan2017 =------------------------------------------------------------------------------= JOB DONE. =------------------------------------------------------------------------------=