Program PWSCF v.5.3.0 (svn rev. 11974) starts on 31Jan2017 at 21:27:48 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 72 processors R & G space division: proc/nbgrp/npool/nimage = 72 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 Ga.rel-pbe-dnl-rrkjus_psl.1.0.0.UPF: wavefunction(s) 3D renormalized file Y.rel-pbe-spn-rrkjus_psl.1.0.0.UPF: wavefunction(s) 4S 4P 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: 6* 6 procs) Parallelization info -------------------- sticks: dense smooth PW G-vecs: dense smooth PW Min 51 51 14 2365 2365 344 Max 52 52 16 2374 2374 347 Sum 3713 3713 1033 170589 170589 24837 bravais-lattice index = 14 lattice parameter (alat) = 12.0791 a.u. unit-cell volume = 1762.4094 (a.u.)^3 number of atoms/cell = 15 number of atomic types = 3 number of electrons = 198.00 number of Kohn-Sham states= 238 kinetic-energy cutoff = 80.0000 Ry charge density cutoff = 320.0000 Ry convergence threshold = 1.0E-08 mixing beta = 0.7000 number of iterations used = 8 plain mixing Exchange-correlation = PBE ( 1 4 3 4 0 0) Non magnetic calculation with spin-orbit celldm(1)= 12.079129 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 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 PseudoPot. # 2 for Ru read from file: /users/gautes/Pseudo/Ru.rel-pbe-oncvpsp.UPF MD5 check sum: 58833c0d2965a9b0fe5de673113ce18e Pseudo is Norm-conserving, Zval = 16.0 Generated using ONCVPSP code by D. R. Hamann Using radial grid of 1584 points, 10 beta functions with: l(1) = 0 l(2) = 0 l(3) = 1 l(4) = 1 l(5) = 1 l(6) = 1 l(7) = 2 l(8) = 2 l(9) = 2 l(10) = 2 PseudoPot. # 3 for Y read from file: /users/gautes/Pseudo/Y.rel-pbe-spn-rrkjus_psl.1.0.0.UPF MD5 check sum: 25a826a599bbcba7ebf619f9598d90b1 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 1223 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 Ga 13.00 69.72300 Ga( 1.00) Ru 16.00 101.07000 Ru( 1.00) Y 11.00 88.90590 Y( 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= 10 Fermi-Dirac smearing, width (Ry)= 0.0010 cart. coord. in units 2pi/alat k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0156250 k( 2) = ( 0.0000000 0.0000000 0.2500000), wk = 0.0937500 k( 3) = ( 0.0000000 0.0000000 -0.5000000), wk = 0.0468750 k( 4) = ( 0.0000000 0.2500000 0.2500000), wk = 0.1875000 k( 5) = ( 0.0000000 0.2500000 -0.5000000), wk = 0.1875000 k( 6) = ( 0.0000000 -0.5000000 -0.5000000), wk = 0.0468750 k( 7) = ( 0.2500000 0.2500000 0.2500000), wk = 0.1250000 k( 8) = ( 0.2500000 0.2500000 -0.5000000), wk = 0.1875000 k( 9) = ( 0.2500000 -0.5000000 -0.5000000), wk = 0.0937500 k( 10) = ( -0.5000000 -0.5000000 -0.5000000), wk = 0.0156250 cryst. coord. k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0156250 k( 2) = ( 0.0000000 0.0000000 0.2500000), wk = 0.0937500 k( 3) = ( 0.0000000 0.0000000 -0.5000000), wk = 0.0468750 k( 4) = ( 0.0000000 0.2500000 0.2500000), wk = 0.1875000 k( 5) = ( 0.0000000 0.2500000 -0.5000000), wk = 0.1875000 k( 6) = ( 0.0000000 -0.5000000 -0.5000000), wk = 0.0468750 k( 7) = ( 0.2500000 0.2500000 0.2500000), wk = 0.1250000 k( 8) = ( 0.2500000 0.2500000 -0.5000000), wk = 0.1875000 k( 9) = ( 0.2500000 -0.5000000 -0.5000000), wk = 0.0937500 k( 10) = ( -0.5000000 -0.5000000 -0.5000000), wk = 0.0156250 Dense grid: 170589 G-vectors FFT dimensions: ( 72, 72, 72) Largest allocated arrays est. size (Mb) dimensions Kohn-Sham Wavefunctions 2.16 Mb ( 594, 238) NL pseudopotentials 2.31 Mb ( 297, 510) Each V/rho on FFT grid 0.08 Mb ( 5184) Each G-vector array 0.02 Mb ( 2367) G-vector shells 0.01 Mb ( 656) Largest temporary arrays est. size (Mb) dimensions Auxiliary wavefunctions 8.63 Mb ( 594, 952) Each subspace H/S matrix 0.38 Mb ( 158, 158) Each matrix 3.70 Mb ( 510, 2, 238) Arrays for rho mixing 0.63 Mb ( 5184, 8) Check: negative/imaginary core charge= -0.000002 0.000000 Initial potential from superposition of free atoms starting charge 197.96107, renormalised to 198.00000 Starting wfc are 300 randomized atomic wfcs total cpu time spent up to now is 9.2 secs per-process dynamical memory: 84.6 Mb Self-consistent Calculation iteration # 1 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.00E-02, avg # of iterations = 2.6 Threshold (ethr) on eigenvalues was too large: Diagonalizing with lowered threshold Davidson diagonalization with overlap ethr = 8.93E-04, avg # of iterations = 1.0 total cpu time spent up to now is 36.3 secs total energy = -2354.27749622 Ry Harris-Foulkes estimate = -2355.70116919 Ry estimated scf accuracy < 1.81971793 Ry iteration # 2 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 9.19E-04, avg # of iterations = 3.9 total cpu time spent up to now is 56.0 secs total energy = -2353.44621765 Ry Harris-Foulkes estimate = -2357.77484762 Ry estimated scf accuracy < 14.54391704 Ry iteration # 3 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 9.19E-04, avg # of iterations = 4.1 total cpu time spent up to now is 74.9 secs total energy = -2355.21207087 Ry Harris-Foulkes estimate = -2355.35745883 Ry estimated scf accuracy < 0.37996614 Ry iteration # 4 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.92E-04, avg # of iterations = 3.0 total cpu time spent up to now is 90.5 secs total energy = -2355.28196569 Ry Harris-Foulkes estimate = -2355.30519344 Ry estimated scf accuracy < 0.05859574 Ry iteration # 5 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.96E-05, avg # of iterations = 3.9 total cpu time spent up to now is 107.8 secs total energy = -2355.29200500 Ry Harris-Foulkes estimate = -2355.29584758 Ry estimated scf accuracy < 0.00813288 Ry iteration # 6 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 4.11E-06, avg # of iterations = 3.2 total cpu time spent up to now is 126.2 secs total energy = -2355.29380088 Ry Harris-Foulkes estimate = -2355.29400838 Ry estimated scf accuracy < 0.00059052 Ry iteration # 7 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.98E-07, avg # of iterations = 2.1 total cpu time spent up to now is 141.0 secs total energy = -2355.29390101 Ry Harris-Foulkes estimate = -2355.29391478 Ry estimated scf accuracy < 0.00002864 Ry iteration # 8 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.45E-08, avg # of iterations = 2.6 total cpu time spent up to now is 158.6 secs total energy = -2355.29390847 Ry Harris-Foulkes estimate = -2355.29390910 Ry estimated scf accuracy < 0.00000185 Ry iteration # 9 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 9.33E-10, avg # of iterations = 3.6 total cpu time spent up to now is 177.7 secs total energy = -2355.29390884 Ry Harris-Foulkes estimate = -2355.29390910 Ry estimated scf accuracy < 0.00000087 Ry iteration # 10 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 4.42E-10, avg # of iterations = 2.7 total cpu time spent up to now is 192.3 secs total energy = -2355.29390897 Ry Harris-Foulkes estimate = -2355.29390897 Ry estimated scf accuracy < 0.00000001 Ry iteration # 11 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 6.75E-12, avg # of iterations = 3.0 total cpu time spent up to now is 209.1 secs End of self-consistent calculation k = 0.0000 0.0000 0.0000 ( 21247 PWs) bands (ev): -57.1492 -57.1492 -57.1490 -57.1490 -57.1490 -57.1490 -29.7594 -29.7594 -29.7594 -29.7594 -29.7580 -29.7580 -28.3652 -28.3652 -28.3616 -28.3616 -28.3616 -28.3616 -26.6454 -26.6454 -26.6428 -26.6428 -26.6428 -26.6428 -26.5272 -26.5272 -26.5272 -26.5272 -26.5267 -26.5267 -9.4577 -9.4577 -9.4577 -9.4577 -9.4305 -9.4305 -8.0812 -8.0812 -8.0477 -8.0477 -8.0477 -8.0477 -8.0126 -8.0126 -8.0110 -8.0110 -8.0110 -8.0110 -1.1913 -1.1913 -1.1913 -1.1913 -1.1717 -1.1717 -1.1615 -1.1615 -1.1615 -1.1615 -1.1505 -1.1505 -1.1448 -1.1448 -1.1393 -1.1393 -1.1393 -1.1393 -1.1305 -1.1305 -1.1305 -1.1305 -1.1198 -1.1198 -1.1198 -1.1198 -1.1097 -1.1097 -1.0684 -1.0684 -1.0684 -1.0684 -0.9843 -0.9843 -0.9843 -0.9843 -0.7529 -0.7529 -0.7105 -0.7105 -0.7105 -0.7105 -0.7081 -0.7081 -0.7081 -0.7081 -0.7065 -0.7065 -0.7058 -0.7058 -0.6950 -0.6950 -0.6950 -0.6950 -0.6894 -0.6894 -0.6735 -0.6735 -0.6735 -0.6735 -0.6340 -0.6340 -0.6340 -0.6340 -0.6147 -0.6147 -0.5923 -0.5923 -0.5872 -0.5872 -0.5872 -0.5872 -0.5593 -0.5593 -0.5403 -0.5403 -0.5403 -0.5403 -0.5220 -0.5220 -0.5126 -0.5126 -0.5126 -0.5126 -0.5053 -0.5053 -0.5053 -0.5053 -0.4935 -0.4935 3.5278 3.5278 6.9502 6.9502 6.9502 6.9502 6.9917 6.9917 7.0873 7.0873 7.7111 7.7111 7.7111 7.7111 7.7125 7.7125 8.7953 8.7953 8.7953 8.7953 10.5220 10.5220 10.5220 10.5220 10.5257 10.5257 10.6005 10.6005 11.7454 11.7454 11.7454 11.7454 11.8042 11.8042 11.8042 11.8042 11.8310 11.8310 11.9322 11.9322 11.9366 11.9366 11.9808 11.9808 11.9808 11.9808 12.2274 12.2274 12.2274 12.2274 12.4661 12.4661 12.5143 12.5143 12.5143 12.5143 12.5745 12.5745 14.1825 14.1825 14.2551 14.2551 14.2551 14.2551 15.2677 15.2677 15.6833 15.6833 15.6833 15.6833 15.7960 15.7960 16.3751 16.3751 16.3751 16.3751 16.6308 16.6308 16.6738 16.6738 16.6738 16.6738 16.6965 16.6965 16.9629 16.9629 16.9629 16.9629 17.9989 17.9989 17.9989 17.9989 18.2056 18.2056 18.2326 18.2326 18.2664 18.2664 18.2664 18.2664 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.0000 0.2500 ( 21302 PWs) bands (ev): -57.1491 -57.1491 -57.1491 -57.1491 -57.1490 -57.1490 -29.7595 -29.7595 -29.7593 -29.7593 -29.7584 -29.7584 -28.3648 -28.3648 -28.3621 -28.3621 -28.3618 -28.3618 -26.6450 -26.6450 -26.6431 -26.6431 -26.6427 -26.6427 -26.5271 -26.5271 -26.5268 -26.5268 -26.5264 -26.5264 -9.4587 -9.4587 -9.4548 -9.4548 -9.4350 -9.4350 -8.0764 -8.0764 -8.0495 -8.0495 -8.0459 -8.0459 -8.0189 -8.0189 -8.0161 -8.0161 -8.0126 -8.0126 -1.1884 -1.1884 -1.1827 -1.1827 -1.1723 -1.1723 -1.1631 -1.1631 -1.1591 -1.1591 -1.1456 -1.1456 -1.1416 -1.1416 -1.1372 -1.1372 -1.1369 -1.1369 -1.1311 -1.1311 -1.1230 -1.1230 -1.1187 -1.1187 -1.1157 -1.1157 -1.1133 -1.1133 -1.0756 -1.0756 -1.0742 -1.0742 -0.9832 -0.9832 -0.9820 -0.9820 -0.7594 -0.7594 -0.7141 -0.7141 -0.7129 -0.7129 -0.7068 -0.7068 -0.7036 -0.7036 -0.6994 -0.6994 -0.6991 -0.6991 -0.6945 -0.6945 -0.6918 -0.6918 -0.6867 -0.6867 -0.6688 -0.6688 -0.6682 -0.6682 -0.6420 -0.6420 -0.6365 -0.6365 -0.6183 -0.6183 -0.6013 -0.6013 -0.5923 -0.5923 -0.5920 -0.5920 -0.5515 -0.5515 -0.5416 -0.5416 -0.5377 -0.5377 -0.5270 -0.5270 -0.5238 -0.5238 -0.5151 -0.5151 -0.5056 -0.5056 -0.5055 -0.5055 -0.4946 -0.4946 3.7633 3.7633 5.8965 5.8965 6.8602 6.8602 6.8797 6.8797 7.5789 7.5789 7.8182 7.8182 7.8241 7.8241 7.8324 7.8324 9.1135 9.1135 9.6033 9.6033 9.9475 9.9475 10.2857 10.2857 10.5886 10.5886 10.5996 10.5996 11.2539 11.2539 11.4877 11.4877 11.5706 11.5706 11.6014 11.6014 11.8583 11.8583 11.9147 11.9147 11.9884 11.9884 12.0828 12.0828 12.1245 12.1245 12.1426 12.1426 12.6523 12.6523 12.7074 12.7074 12.7326 12.7326 12.7887 12.7887 13.2064 13.2064 14.2648 14.2648 14.2933 14.2933 14.3485 14.3485 14.8147 14.8147 15.0546 15.0546 15.1289 15.1289 15.4829 15.4829 15.9168 15.9168 16.3938 16.3938 16.5539 16.5539 16.5893 16.5893 16.6001 16.6001 17.1261 17.1261 17.2151 17.2151 17.3063 17.3063 17.5498 17.5498 18.0567 18.0567 18.1080 18.1080 18.1258 18.1258 18.4238 18.4238 18.5830 18.5830 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.0000-0.5000 ( 21362 PWs) bands (ev): -57.1491 -57.1491 -57.1491 -57.1491 -57.1490 -57.1490 -29.7598 -29.7598 -29.7590 -29.7590 -29.7589 -29.7589 -28.3643 -28.3643 -28.3628 -28.3628 -28.3620 -28.3620 -26.6443 -26.6443 -26.6438 -26.6438 -26.6425 -26.6425 -26.5271 -26.5271 -26.5264 -26.5264 -26.5260 -26.5260 -9.4598 -9.4598 -9.4493 -9.4493 -9.4422 -9.4422 -8.0691 -8.0691 -8.0528 -8.0528 -8.0436 -8.0436 -8.0277 -8.0277 -8.0203 -8.0203 -8.0138 -8.0138 -1.1848 -1.1848 -1.1740 -1.1740 -1.1726 -1.1726 -1.1644 -1.1644 -1.1568 -1.1568 -1.1393 -1.1393 -1.1376 -1.1376 -1.1368 -1.1368 -1.1367 -1.1367 -1.1320 -1.1320 -1.1209 -1.1209 -1.1163 -1.1163 -1.1120 -1.1120 -1.1027 -1.1027 -1.0881 -1.0881 -1.0829 -1.0829 -0.9822 -0.9822 -0.9798 -0.9798 -0.7646 -0.7646 -0.7165 -0.7165 -0.7145 -0.7145 -0.7059 -0.7059 -0.6985 -0.6985 -0.6974 -0.6974 -0.6939 -0.6939 -0.6939 -0.6939 -0.6896 -0.6896 -0.6782 -0.6782 -0.6599 -0.6599 -0.6598 -0.6598 -0.6534 -0.6534 -0.6394 -0.6394 -0.6236 -0.6236 -0.6102 -0.6102 -0.5980 -0.5980 -0.5966 -0.5966 -0.5442 -0.5442 -0.5439 -0.5439 -0.5420 -0.5420 -0.5366 -0.5366 -0.5216 -0.5216 -0.5203 -0.5203 -0.5071 -0.5071 -0.5055 -0.5055 -0.4957 -0.4957 4.1823 4.1823 5.0899 5.0899 6.7872 6.7872 6.8017 6.8017 7.9069 7.9069 7.9301 7.9301 7.9327 7.9327 7.9721 7.9721 9.3638 9.3638 9.4948 9.4948 9.7224 9.7224 10.4112 10.4112 10.7971 10.7971 10.8416 10.8416 10.9909 10.9909 11.0522 11.0522 11.0930 11.0930 11.4376 11.4376 11.8520 11.8520 11.9993 11.9993 12.3337 12.3337 12.4501 12.4501 12.5491 12.5491 12.5776 12.5776 12.6067 12.6067 12.6891 12.6891 12.7190 12.7190 12.9197 12.9197 13.4240 13.4240 13.7080 13.7080 14.1757 14.1757 14.2587 14.2587 14.4659 14.4659 14.7209 14.7209 14.7822 14.7822 15.8888 15.8888 16.3902 16.3902 16.4322 16.4322 16.4370 16.4370 16.4924 16.4924 16.5237 16.5237 16.6190 16.6190 17.2469 17.2469 17.2858 17.2858 17.3399 17.3399 17.5359 17.5359 18.1159 18.1159 18.1187 18.1187 18.4329 18.4329 19.0095 19.0095 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9822 0.9822 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.2500 0.2500 ( 21320 PWs) bands (ev): -57.1491 -57.1491 -57.1491 -57.1491 -57.1491 -57.1491 -29.7596 -29.7596 -29.7594 -29.7594 -29.7586 -29.7586 -28.3646 -28.3646 -28.3625 -28.3625 -28.3620 -28.3620 -26.6447 -26.6447 -26.6432 -26.6432 -26.6426 -26.6426 -26.5268 -26.5268 -26.5266 -26.5266 -26.5261 -26.5261 -9.4577 -9.4577 -9.4547 -9.4547 -9.4390 -9.4390 -8.0734 -8.0734 -8.0506 -8.0506 -8.0460 -8.0460 -8.0256 -8.0256 -8.0186 -8.0186 -8.0129 -8.0129 -1.1836 -1.1836 -1.1779 -1.1779 -1.1717 -1.1717 -1.1623 -1.1623 -1.1571 -1.1571 -1.1433 -1.1433 -1.1410 -1.1410 -1.1398 -1.1398 -1.1345 -1.1345 -1.1281 -1.1281 -1.1211 -1.1211 -1.1186 -1.1186 -1.1147 -1.1147 -1.1071 -1.1071 -1.0805 -1.0805 -1.0781 -1.0781 -0.9818 -0.9818 -0.9796 -0.9796 -0.7646 -0.7646 -0.7164 -0.7164 -0.7140 -0.7140 -0.7038 -0.7038 -0.7021 -0.7021 -0.6960 -0.6960 -0.6952 -0.6952 -0.6928 -0.6928 -0.6881 -0.6881 -0.6842 -0.6842 -0.6656 -0.6656 -0.6635 -0.6635 -0.6463 -0.6463 -0.6394 -0.6394 -0.6209 -0.6209 -0.6060 -0.6060 -0.5952 -0.5952 -0.5938 -0.5938 -0.5493 -0.5493 -0.5437 -0.5437 -0.5396 -0.5396 -0.5331 -0.5331 -0.5263 -0.5263 -0.5235 -0.5235 -0.5054 -0.5054 -0.5052 -0.5052 -0.4958 -0.4958 3.9875 3.9875 5.9504 5.9504 6.1392 6.1392 6.7928 6.7928 7.2544 7.2544 7.9314 7.9314 7.9577 7.9577 8.3600 8.3600 9.4980 9.4980 9.6590 9.6590 10.0306 10.0306 10.1842 10.1842 10.7250 10.7250 10.8544 10.8544 10.8859 10.8859 11.1724 11.1724 11.3162 11.3162 11.5118 11.5118 11.8242 11.8242 11.8799 11.8799 12.0066 12.0066 12.1038 12.1038 12.3894 12.3894 12.4381 12.4381 12.6165 12.6165 12.6860 12.6860 12.7518 12.7518 13.2455 13.2455 13.4488 13.4488 13.6423 13.6423 14.4180 14.4180 14.4430 14.4430 14.6662 14.6662 15.0431 15.0431 15.2146 15.2146 15.6612 15.6612 15.7281 15.7281 16.2192 16.2192 16.4123 16.4123 16.4321 16.4321 16.7047 16.7047 16.8464 16.8464 16.9024 16.9024 17.4381 17.4381 17.6502 17.6502 17.8149 17.8149 18.1862 18.1862 18.2364 18.2364 18.4930 18.4930 18.6586 18.6586 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.2500-0.5000 ( 21278 PWs) bands (ev): -57.1491 -57.1491 -57.1491 -57.1491 -57.1491 -57.1491 -29.7597 -29.7597 -29.7593 -29.7593 -29.7589 -29.7589 -28.3642 -28.3642 -28.3631 -28.3631 -28.3621 -28.3621 -26.6443 -26.6443 -26.6434 -26.6434 -26.6425 -26.6425 -26.5267 -26.5267 -26.5262 -26.5262 -26.5257 -26.5257 -9.4581 -9.4581 -9.4506 -9.4506 -9.4456 -9.4456 -8.0684 -8.0684 -8.0535 -8.0535 -8.0462 -8.0462 -8.0313 -8.0313 -8.0219 -8.0219 -8.0132 -8.0132 -1.1805 -1.1805 -1.1718 -1.1718 -1.1698 -1.1698 -1.1627 -1.1627 -1.1539 -1.1539 -1.1425 -1.1425 -1.1407 -1.1407 -1.1388 -1.1388 -1.1334 -1.1334 -1.1273 -1.1273 -1.1231 -1.1231 -1.1154 -1.1154 -1.1102 -1.1102 -1.0967 -1.0967 -1.0892 -1.0892 -1.0838 -1.0838 -0.9809 -0.9809 -0.9769 -0.9769 -0.7691 -0.7691 -0.7184 -0.7184 -0.7146 -0.7146 -0.7036 -0.7036 -0.6992 -0.6992 -0.6973 -0.6973 -0.6900 -0.6900 -0.6890 -0.6890 -0.6863 -0.6863 -0.6775 -0.6775 -0.6597 -0.6597 -0.6580 -0.6580 -0.6533 -0.6533 -0.6399 -0.6399 -0.6249 -0.6249 -0.6110 -0.6110 -0.5997 -0.5997 -0.5958 -0.5958 -0.5479 -0.5479 -0.5475 -0.5475 -0.5447 -0.5447 -0.5409 -0.5409 -0.5280 -0.5280 -0.5267 -0.5267 -0.5056 -0.5056 -0.5048 -0.5048 -0.4968 -0.4968 4.3757 4.3757 5.2969 5.2969 6.2371 6.2371 6.7277 6.7277 6.9955 6.9955 8.0463 8.0463 8.1269 8.1269 8.8102 8.8102 9.1092 9.1092 9.6991 9.6991 10.1771 10.1771 10.3384 10.3384 10.7114 10.7114 10.8953 10.8953 10.9924 10.9924 11.1922 11.1922 11.2256 11.2256 11.5767 11.5767 11.7652 11.7652 11.9530 11.9530 12.0460 12.0460 12.1325 12.1325 12.3282 12.3282 12.4537 12.4537 12.5714 12.5714 12.6768 12.6768 12.9931 12.9931 13.1496 13.1496 13.5229 13.5229 13.7803 13.7803 14.0230 14.0230 14.3901 14.3901 14.6468 14.6468 14.8575 14.8575 15.1248 15.1248 15.9470 15.9470 16.0944 16.0944 16.2292 16.2292 16.4249 16.4249 16.6051 16.6051 16.6254 16.6254 16.8338 16.8338 17.0885 17.0885 17.2312 17.2312 17.2429 17.2429 17.3788 17.3788 17.7525 17.7525 17.9529 17.9529 18.3096 18.3096 18.9498 18.9498 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.2148 0.2148 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000-0.5000-0.5000 ( 21296 PWs) bands (ev): -57.1491 -57.1491 -57.1491 -57.1491 -57.1491 -57.1491 -29.7597 -29.7597 -29.7596 -29.7596 -29.7590 -29.7590 -28.3640 -28.3640 -28.3635 -28.3635 -28.3623 -28.3623 -26.6444 -26.6444 -26.6430 -26.6430 -26.6424 -26.6424 -26.5264 -26.5264 -26.5259 -26.5259 -26.5253 -26.5253 -9.4534 -9.4534 -9.4524 -9.4524 -9.4514 -9.4514 -8.0673 -8.0673 -8.0540 -8.0540 -8.0502 -8.0502 -8.0296 -8.0296 -8.0294 -8.0294 -8.0113 -8.0113 -1.1775 -1.1775 -1.1700 -1.1700 -1.1649 -1.1649 -1.1622 -1.1622 -1.1488 -1.1488 -1.1451 -1.1451 -1.1421 -1.1421 -1.1402 -1.1402 -1.1314 -1.1314 -1.1264 -1.1264 -1.1252 -1.1252 -1.1121 -1.1121 -1.1092 -1.1092 -1.0921 -1.0921 -1.0880 -1.0880 -1.0861 -1.0861 -0.9800 -0.9800 -0.9736 -0.9736 -0.7735 -0.7735 -0.7205 -0.7205 -0.7135 -0.7135 -0.7036 -0.7036 -0.6974 -0.6974 -0.6965 -0.6965 -0.6873 -0.6873 -0.6859 -0.6859 -0.6842 -0.6842 -0.6739 -0.6739 -0.6593 -0.6593 -0.6550 -0.6550 -0.6526 -0.6526 -0.6396 -0.6396 -0.6273 -0.6273 -0.6126 -0.6126 -0.6020 -0.6020 -0.5938 -0.5938 -0.5551 -0.5551 -0.5527 -0.5527 -0.5490 -0.5490 -0.5443 -0.5443 -0.5328 -0.5328 -0.5313 -0.5313 -0.5044 -0.5044 -0.5038 -0.5038 -0.4977 -0.4977 4.6877 4.6877 5.6537 5.6537 5.6638 5.6638 6.3757 6.3757 6.6700 6.6700 8.2868 8.2868 8.2952 8.2952 8.6784 8.6784 9.4023 9.4023 10.1049 10.1049 10.1203 10.1203 10.4051 10.4051 10.4072 10.4072 10.9911 10.9911 11.0355 11.0355 11.3754 11.3754 11.4652 11.4652 11.5858 11.5858 11.6846 11.6846 11.8429 11.8429 11.8517 11.8517 12.1464 12.1464 12.2128 12.2128 12.2333 12.2333 12.3260 12.3260 12.8173 12.8173 13.4282 13.4282 13.4958 13.4958 13.5362 13.5362 13.8090 13.8090 13.8710 13.8710 13.8945 13.8945 15.0828 15.0828 15.4066 15.4066 15.5611 15.5611 15.5988 15.5988 15.9802 15.9802 15.9820 15.9820 16.0982 16.0982 16.5073 16.5073 16.6090 16.6090 16.8392 16.8392 17.1545 17.1545 17.2129 17.2129 17.6200 17.6200 17.6271 17.6271 17.9194 17.9194 17.9699 17.9699 18.1579 18.1579 18.1798 18.1798 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0320 0.0320 0.0003 0.0003 0.0001 0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500 0.2500 0.2500 ( 21266 PWs) bands (ev): -57.1491 -57.1491 -57.1491 -57.1491 -57.1491 -57.1491 -29.7596 -29.7596 -29.7594 -29.7594 -29.7588 -29.7588 -28.3646 -28.3646 -28.3628 -28.3628 -28.3621 -28.3621 -26.6446 -26.6446 -26.6430 -26.6430 -26.6425 -26.6425 -26.5264 -26.5264 -26.5262 -26.5262 -26.5259 -26.5259 -9.4563 -9.4563 -9.4556 -9.4556 -9.4425 -9.4425 -8.0732 -8.0732 -8.0511 -8.0511 -8.0455 -8.0455 -8.0351 -8.0351 -8.0155 -8.0155 -8.0139 -8.0139 -1.1768 -1.1768 -1.1761 -1.1761 -1.1699 -1.1699 -1.1585 -1.1585 -1.1573 -1.1573 -1.1422 -1.1422 -1.1405 -1.1405 -1.1404 -1.1404 -1.1323 -1.1323 -1.1245 -1.1245 -1.1226 -1.1226 -1.1216 -1.1216 -1.1089 -1.1089 -1.1039 -1.1039 -1.0845 -1.0845 -1.0799 -1.0799 -0.9791 -0.9791 -0.9788 -0.9788 -0.7678 -0.7678 -0.7161 -0.7161 -0.7161 -0.7161 -0.7019 -0.7019 -0.6972 -0.6972 -0.6961 -0.6961 -0.6938 -0.6938 -0.6892 -0.6892 -0.6854 -0.6854 -0.6833 -0.6833 -0.6628 -0.6628 -0.6603 -0.6603 -0.6466 -0.6466 -0.6442 -0.6442 -0.6233 -0.6233 -0.6086 -0.6086 -0.5959 -0.5959 -0.5945 -0.5945 -0.5489 -0.5489 -0.5452 -0.5452 -0.5448 -0.5448 -0.5354 -0.5354 -0.5342 -0.5342 -0.5297 -0.5297 -0.5059 -0.5059 -0.5051 -0.5051 -0.4968 -0.4968 4.1968 4.1968 5.9886 5.9886 6.2356 6.2356 6.2585 6.2585 7.1236 7.1236 7.7674 7.7674 7.7764 7.7764 8.8474 8.8474 9.1947 9.1947 10.2175 10.2175 10.2255 10.2255 10.5193 10.5193 10.5308 10.5308 10.6710 10.6710 11.0392 11.0392 11.2888 11.2888 11.3002 11.3002 11.6003 11.6003 11.6067 11.6067 12.0366 12.0366 12.0972 12.0972 12.1910 12.1910 12.3720 12.3720 12.4594 12.4594 12.4709 12.4709 12.7608 12.7608 12.8246 12.8246 13.2538 13.2538 13.2622 13.2622 14.0134 14.0134 14.1447 14.1447 14.2065 14.2065 14.4644 14.4644 14.8058 14.8058 14.8564 14.8564 16.0621 16.0621 16.0959 16.0959 16.1116 16.1116 16.5188 16.5188 16.5630 16.5630 16.6308 16.6308 16.6377 16.6377 17.2304 17.2304 17.4098 17.4098 17.4500 17.4500 17.9844 17.9844 18.0120 18.0120 18.1964 18.1964 18.4081 18.4081 18.4997 18.4997 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500 0.2500-0.5000 ( 21300 PWs) bands (ev): -57.1491 -57.1491 -57.1491 -57.1491 -57.1491 -57.1491 -29.7598 -29.7598 -29.7595 -29.7595 -29.7590 -29.7590 -28.3645 -28.3645 -28.3630 -28.3630 -28.3623 -28.3623 -26.6446 -26.6446 -26.6429 -26.6429 -26.6423 -26.6423 -26.5262 -26.5262 -26.5259 -26.5259 -26.5255 -26.5255 -9.4572 -9.4572 -9.4519 -9.4519 -9.4483 -9.4483 -8.0723 -8.0723 -8.0515 -8.0515 -8.0472 -8.0472 -8.0410 -8.0410 -8.0159 -8.0159 -8.0137 -8.0137 -1.1749 -1.1749 -1.1692 -1.1692 -1.1677 -1.1677 -1.1587 -1.1587 -1.1534 -1.1534 -1.1428 -1.1428 -1.1413 -1.1413 -1.1375 -1.1375 -1.1313 -1.1313 -1.1265 -1.1265 -1.1239 -1.1239 -1.1167 -1.1167 -1.1066 -1.1066 -1.0980 -1.0980 -1.0885 -1.0885 -1.0835 -1.0835 -0.9783 -0.9783 -0.9761 -0.9761 -0.7708 -0.7708 -0.7177 -0.7177 -0.7155 -0.7155 -0.7010 -0.7010 -0.6971 -0.6971 -0.6953 -0.6953 -0.6890 -0.6890 -0.6868 -0.6868 -0.6831 -0.6831 -0.6793 -0.6793 -0.6588 -0.6588 -0.6567 -0.6567 -0.6519 -0.6519 -0.6423 -0.6423 -0.6269 -0.6269 -0.6116 -0.6116 -0.5981 -0.5981 -0.5950 -0.5950 -0.5509 -0.5509 -0.5494 -0.5494 -0.5480 -0.5480 -0.5466 -0.5466 -0.5365 -0.5365 -0.5320 -0.5320 -0.5057 -0.5057 -0.5051 -0.5051 -0.4976 -0.4976 4.5456 4.5456 5.4930 5.4930 6.2226 6.2226 6.3786 6.3786 6.9682 6.9682 7.5721 7.5721 7.9078 7.9078 8.5466 8.5466 9.5406 9.5406 10.1235 10.1235 10.4740 10.4740 10.5224 10.5224 10.8317 10.8317 10.9358 10.9358 11.1803 11.1803 11.2350 11.2350 11.2850 11.2850 11.6341 11.6341 11.8020 11.8020 11.9411 11.9411 12.0710 12.0710 12.1782 12.1782 12.2903 12.2903 12.4680 12.4680 12.7318 12.7318 12.7724 12.7724 12.9533 12.9533 13.0466 13.0466 13.4202 13.4202 13.4908 13.4908 13.5874 13.5874 13.7904 13.7904 14.9307 14.9307 15.2460 15.2460 15.2670 15.2670 15.7492 15.7492 15.9403 15.9403 16.1222 16.1222 16.4326 16.4326 16.5631 16.5631 16.5862 16.5862 17.0523 17.0523 17.1551 17.1551 17.2621 17.2621 17.4328 17.4328 17.5028 17.5028 17.8970 17.8970 17.9610 17.9610 18.2329 18.2329 18.2853 18.2853 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.1150 0.1150 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500-0.5000-0.5000 ( 21336 PWs) bands (ev): -57.1491 -57.1491 -57.1491 -57.1491 -57.1491 -57.1491 -29.7598 -29.7598 -29.7598 -29.7598 -29.7590 -29.7590 -28.3647 -28.3647 -28.3629 -28.3629 -28.3625 -28.3625 -26.6447 -26.6447 -26.6425 -26.6425 -26.6423 -26.6423 -26.5260 -26.5260 -26.5257 -26.5257 -26.5252 -26.5252 -9.4545 -9.4545 -9.4533 -9.4533 -9.4527 -9.4527 -8.0751 -8.0751 -8.0512 -8.0512 -8.0499 -8.0499 -8.0451 -8.0451 -8.0159 -8.0159 -8.0114 -8.0114 -1.1710 -1.1710 -1.1661 -1.1661 -1.1637 -1.1637 -1.1568 -1.1568 -1.1498 -1.1498 -1.1430 -1.1430 -1.1414 -1.1414 -1.1377 -1.1377 -1.1304 -1.1304 -1.1289 -1.1289 -1.1227 -1.1227 -1.1145 -1.1145 -1.1062 -1.1062 -1.0984 -1.0984 -1.0853 -1.0853 -1.0853 -1.0853 -0.9771 -0.9771 -0.9739 -0.9739 -0.7724 -0.7724 -0.7181 -0.7181 -0.7147 -0.7147 -0.6982 -0.6982 -0.6965 -0.6965 -0.6929 -0.6929 -0.6881 -0.6881 -0.6852 -0.6852 -0.6815 -0.6815 -0.6785 -0.6785 -0.6565 -0.6565 -0.6543 -0.6543 -0.6533 -0.6533 -0.6419 -0.6419 -0.6297 -0.6297 -0.6126 -0.6126 -0.5977 -0.5977 -0.5923 -0.5923 -0.5577 -0.5577 -0.5542 -0.5542 -0.5539 -0.5539 -0.5497 -0.5497 -0.5435 -0.5435 -0.5356 -0.5356 -0.5054 -0.5054 -0.5051 -0.5051 -0.4982 -0.4982 4.8032 4.8032 5.8165 5.8165 5.8292 5.8292 6.3722 6.3722 6.5698 6.5698 7.7486 7.7486 7.7590 7.7590 7.9705 7.9705 10.1177 10.1177 10.4588 10.4588 10.4636 10.4636 10.5118 10.5118 10.9283 10.9283 11.2616 11.2616 11.3100 11.3100 11.5029 11.5029 11.5882 11.5882 11.6919 11.6919 11.7291 11.7291 11.7759 11.7759 11.7810 11.7810 12.2859 12.2859 12.3467 12.3467 12.5906 12.5906 12.6987 12.6987 12.7512 12.7512 13.0434 13.0434 13.1125 13.1125 13.1381 13.1381 13.1647 13.1647 13.3537 13.3537 13.5208 13.5208 15.2958 15.2958 15.3678 15.3678 15.5319 15.5319 15.5734 15.5734 16.0916 16.0916 16.2214 16.2214 16.2512 16.2512 16.3254 16.3254 16.4500 16.4500 16.9889 16.9889 16.9897 16.9897 17.1589 17.1589 17.3438 17.3438 17.3913 17.3913 17.7251 17.7251 17.7301 17.7301 17.7512 17.7512 18.1967 18.1967 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.5000-0.5000-0.5000 ( 21368 PWs) bands (ev): -57.1491 -57.1491 -57.1491 -57.1491 -57.1491 -57.1491 -29.7600 -29.7600 -29.7600 -29.7600 -29.7591 -29.7591 -28.3652 -28.3652 -28.3626 -28.3626 -28.3626 -28.3626 -26.6450 -26.6450 -26.6421 -26.6421 -26.6421 -26.6421 -26.5255 -26.5255 -26.5255 -26.5255 -26.5249 -26.5249 -9.4558 -9.4558 -9.4540 -9.4540 -9.4540 -9.4540 -8.0805 -8.0805 -8.0556 -8.0556 -8.0487 -8.0487 -8.0487 -8.0487 -8.0110 -8.0110 -8.0110 -8.0110 -1.1632 -1.1632 -1.1632 -1.1632 -1.1616 -1.1616 -1.1507 -1.1507 -1.1507 -1.1507 -1.1406 -1.1406 -1.1406 -1.1406 -1.1357 -1.1357 -1.1333 -1.1333 -1.1308 -1.1308 -1.1174 -1.1174 -1.1174 -1.1174 -1.1030 -1.1030 -1.1030 -1.1030 -1.0847 -1.0847 -1.0847 -1.0847 -0.9742 -0.9742 -0.9742 -0.9742 -0.7711 -0.7711 -0.7153 -0.7153 -0.7153 -0.7153 -0.6924 -0.6924 -0.6924 -0.6924 -0.6902 -0.6902 -0.6896 -0.6896 -0.6847 -0.6847 -0.6829 -0.6829 -0.6829 -0.6829 -0.6546 -0.6546 -0.6546 -0.6546 -0.6465 -0.6465 -0.6465 -0.6465 -0.6331 -0.6331 -0.6126 -0.6126 -0.5909 -0.5909 -0.5909 -0.5909 -0.5622 -0.5622 -0.5622 -0.5622 -0.5555 -0.5555 -0.5555 -0.5555 -0.5542 -0.5542 -0.5398 -0.5398 -0.5059 -0.5059 -0.5059 -0.5059 -0.4988 -0.4988 4.9605 4.9605 6.0492 6.0492 6.0492 6.0492 6.0793 6.0793 7.0151 7.0151 7.2542 7.2542 7.2542 7.2542 7.2831 7.2831 10.5913 10.5913 10.5913 10.5913 10.6280 10.6280 10.6567 10.6567 11.6614 11.6614 11.6837 11.6837 11.6837 11.6837 11.8165 11.8165 11.8165 11.8165 11.9074 11.9074 11.9355 11.9355 11.9355 11.9355 11.9708 11.9708 11.9708 11.9708 12.4235 12.4235 12.4562 12.4562 12.4892 12.4892 12.4892 12.4892 12.5614 12.5614 12.5614 12.5614 12.7894 12.7894 13.1843 13.1843 13.2481 13.2481 13.2481 13.2481 15.3576 15.3576 15.4411 15.4411 15.4411 15.4411 15.5475 15.5475 15.8165 15.8165 15.8288 15.8288 15.8288 15.8288 16.5008 16.5008 16.5386 16.5386 16.5386 16.5386 17.4071 17.4071 17.4071 17.4071 17.4599 17.4599 17.6209 17.6209 17.6466 17.6466 17.6466 17.6466 18.1231 18.1231 18.1231 18.2089 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 the Fermi energy is 13.7626 ev ! total energy = -2355.29390897 Ry Harris-Foulkes estimate = -2355.29390897 Ry estimated scf accuracy < 1.6E-10 Ry The total energy is the sum of the following terms: one-electron contribution = -1048.70545181 Ry hartree contribution = 706.43723389 Ry xc contribution = -506.69223347 Ry ewald contribution = -1506.33310613 Ry smearing contrib. (-TS) = -0.00035145 Ry convergence has been achieved in 11 iterations Writing output data file YGa3Ru.save init_run : 6.70s CPU 6.86s WALL ( 1 calls) electrons : 198.38s CPU 199.97s WALL ( 1 calls) Called by init_run: wfcinit : 5.78s CPU 5.87s WALL ( 1 calls) potinit : 0.02s CPU 0.03s WALL ( 1 calls) Called by electrons: c_bands : 174.12s CPU 175.40s WALL ( 12 calls) sum_band : 22.14s CPU 22.40s WALL ( 12 calls) v_of_rho : 0.07s CPU 0.07s WALL ( 12 calls) v_h : 0.00s CPU 0.01s WALL ( 12 calls) v_xc : 0.06s CPU 0.06s WALL ( 12 calls) newd : 2.15s CPU 2.18s WALL ( 12 calls) mix_rho : 0.06s CPU 0.06s WALL ( 12 calls) Called by c_bands: init_us_2 : 0.37s CPU 0.34s WALL ( 250 calls) cegterg : 168.33s CPU 169.52s WALL ( 120 calls) Called by sum_band: sum_band:bec : 2.00s CPU 2.00s WALL ( 120 calls) addusdens : 0.73s CPU 0.73s WALL ( 12 calls) Called by *egterg: h_psi : 96.16s CPU 97.29s WALL ( 487 calls) s_psi : 13.04s CPU 13.03s WALL ( 487 calls) g_psi : 0.18s CPU 0.16s WALL ( 357 calls) cdiaghg : 38.00s CPU 38.06s WALL ( 467 calls) cegterg:over : 9.40s CPU 9.40s WALL ( 357 calls) cegterg:upda : 6.65s CPU 6.69s WALL ( 357 calls) cegterg:last : 3.12s CPU 3.11s WALL ( 120 calls) cdiaghg:chol : 1.88s CPU 1.90s WALL ( 467 calls) cdiaghg:inve : 1.63s CPU 1.59s WALL ( 467 calls) cdiaghg:para : 3.21s CPU 3.16s WALL ( 934 calls) Called by h_psi: h_psi:vloc : 71.88s CPU 72.99s WALL ( 487 calls) h_psi:vnl : 23.80s CPU 23.81s WALL ( 487 calls) add_vuspsi : 12.18s CPU 12.18s WALL ( 487 calls) General routines calbec : 16.21s CPU 16.23s WALL ( 607 calls) fft : 0.10s CPU 0.11s WALL ( 230 calls) fftw : 83.17s CPU 84.56s WALL ( 345652 calls) Parallel routines fft_scatter : 54.02s CPU 54.81s WALL ( 345882 calls) PWSCF : 3m36.62s CPU 3m41.65s WALL This run was terminated on: 21:31:29 31Jan2017 =------------------------------------------------------------------------------= JOB DONE. =------------------------------------------------------------------------------=