Program PWSCF v.5.3.0 (svn rev. 11974) starts on 5Jan2017 at 16:55:17 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 63 32 9 2277 810 131 Max 64 33 10 2281 827 136 Sum 2285 1153 349 82057 29423 4801 bravais-lattice index = 14 lattice parameter (alat) = 8.4439 a.u. unit-cell volume = 602.0374 (a.u.)^3 number of atoms/cell = 5 number of atomic types = 3 number of electrons = 50.00 number of Kohn-Sham states= 60 kinetic-energy cutoff = 51.0000 Ry charge density cutoff = 402.0000 Ry convergence threshold = 1.0E-08 mixing beta = 0.7000 number of iterations used = 8 plain mixing Exchange-correlation = PBE ( 1 4 3 4 0 0) Non magnetic calculation with spin-orbit celldm(1)= 8.443863 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 C read from file: /users/gautes/Pseudo/C.rel-pbe-n-rrkjus_psl.1.0.0.UPF MD5 check sum: de79cff2a1a990998107dfc0a7a38bf3 Pseudo is Ultrasoft + core correction, Zval = 4.0 Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9656 Using radial grid of 1073 points, 6 beta functions with: l(1) = 0 l(2) = 0 l(3) = 1 l(4) = 1 l(5) = 1 l(6) = 1 Q(r) pseudized with 0 coefficients PseudoPot. # 3 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) C 4.00 12.01070 C( 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: 82057 G-vectors FFT dimensions: ( 54, 54, 54) Smooth grid: 29423 G-vectors FFT dimensions: ( 40, 40, 40) Largest allocated arrays est. size (Mb) dimensions Kohn-Sham Wavefunctions 0.20 Mb ( 220, 60) NL pseudopotentials 0.25 Mb ( 110, 150) Each V/rho on FFT grid 0.09 Mb ( 5832) Each G-vector array 0.02 Mb ( 2279) G-vector shells 0.00 Mb ( 486) Largest temporary arrays est. size (Mb) dimensions Auxiliary wavefunctions 0.81 Mb ( 220, 240) Each subspace H/S matrix 0.05 Mb ( 60, 60) Each matrix 0.27 Mb ( 150, 2, 60) Arrays for rho mixing 0.71 Mb ( 5832, 8) Check: negative/imaginary core charge= -0.000010 0.000000 Initial potential from superposition of free atoms starting charge 49.98956, renormalised to 50.00000 Starting wfc are 86 randomized atomic wfcs total cpu time spent up to now is 3.8 secs per-process dynamical memory: 52.1 Mb Self-consistent Calculation iteration # 1 ecut= 51.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.00E-02, avg # of iterations = 3.0 total cpu time spent up to now is 6.3 secs total energy = -476.50282979 Ry Harris-Foulkes estimate = -477.64454607 Ry estimated scf accuracy < 1.43882376 Ry iteration # 2 ecut= 51.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.88E-03, avg # of iterations = 5.5 total cpu time spent up to now is 9.7 secs total energy = -476.60700790 Ry Harris-Foulkes estimate = -478.32241863 Ry estimated scf accuracy < 4.29610508 Ry iteration # 3 ecut= 51.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.88E-03, avg # of iterations = 5.0 total cpu time spent up to now is 12.7 secs total energy = -477.34793896 Ry Harris-Foulkes estimate = -477.35189485 Ry estimated scf accuracy < 0.02389842 Ry iteration # 4 ecut= 51.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 4.78E-05, avg # of iterations = 5.3 total cpu time spent up to now is 16.1 secs total energy = -477.35067057 Ry Harris-Foulkes estimate = -477.35612646 Ry estimated scf accuracy < 0.01753822 Ry iteration # 5 ecut= 51.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.51E-05, avg # of iterations = 1.2 total cpu time spent up to now is 18.1 secs total energy = -477.34955441 Ry Harris-Foulkes estimate = -477.35140923 Ry estimated scf accuracy < 0.00557401 Ry iteration # 6 ecut= 51.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.11E-05, avg # of iterations = 5.7 total cpu time spent up to now is 22.2 secs total energy = -477.35153660 Ry Harris-Foulkes estimate = -477.35336121 Ry estimated scf accuracy < 0.00852291 Ry iteration # 7 ecut= 51.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.11E-05, avg # of iterations = 1.0 total cpu time spent up to now is 24.2 secs total energy = -477.34906002 Ry Harris-Foulkes estimate = -477.35165142 Ry estimated scf accuracy < 0.00511450 Ry iteration # 8 ecut= 51.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.02E-05, avg # of iterations = 4.5 total cpu time spent up to now is 27.3 secs total energy = -477.35061083 Ry Harris-Foulkes estimate = -477.35083608 Ry estimated scf accuracy < 0.00081250 Ry iteration # 9 ecut= 51.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.62E-06, avg # of iterations = 2.6 total cpu time spent up to now is 29.5 secs total energy = -477.35043869 Ry Harris-Foulkes estimate = -477.35065263 Ry estimated scf accuracy < 0.00033735 Ry iteration # 10 ecut= 51.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 6.75E-07, avg # of iterations = 5.2 total cpu time spent up to now is 32.8 secs total energy = -477.35056054 Ry Harris-Foulkes estimate = -477.35073355 Ry estimated scf accuracy < 0.00045148 Ry iteration # 11 ecut= 51.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 6.75E-07, avg # of iterations = 3.7 total cpu time spent up to now is 35.5 secs total energy = -477.35060549 Ry Harris-Foulkes estimate = -477.35061480 Ry estimated scf accuracy < 0.00002767 Ry iteration # 12 ecut= 51.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 5.53E-08, avg # of iterations = 5.9 total cpu time spent up to now is 39.0 secs total energy = -477.35062100 Ry Harris-Foulkes estimate = -477.35062099 Ry estimated scf accuracy < 0.00000032 Ry iteration # 13 ecut= 51.00 Ry beta=0.70 Davidson diagonalization with overlap c_bands: 1 eigenvalues not converged ethr = 6.49E-10, avg # of iterations = 6.3 total cpu time spent up to now is 43.3 secs total energy = -477.35062050 Ry Harris-Foulkes estimate = -477.35062191 Ry estimated scf accuracy < 0.00000299 Ry iteration # 14 ecut= 51.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 6.49E-10, avg # of iterations = 5.6 total cpu time spent up to now is 47.2 secs total energy = -477.35062112 Ry Harris-Foulkes estimate = -477.35062113 Ry estimated scf accuracy < 0.00000003 Ry iteration # 15 ecut= 51.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 5.62E-11, avg # of iterations = 5.8 total cpu time spent up to now is 50.6 secs total energy = -477.35062113 Ry Harris-Foulkes estimate = -477.35062113 Ry estimated scf accuracy < 0.00000002 Ry iteration # 16 ecut= 51.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 4.28E-11, avg # of iterations = 1.1 total cpu time spent up to now is 52.5 secs total energy = -477.35062112 Ry Harris-Foulkes estimate = -477.35062113 Ry estimated scf accuracy < 0.00000001 Ry iteration # 17 ecut= 51.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.02E-11, avg # of iterations = 4.5 total cpu time spent up to now is 55.3 secs End of self-consistent calculation k = 0.0000 0.0000 0.0000 ( 3743 PWs) bands (ev): -38.8219 -38.8219 -38.7279 -38.7279 -38.7279 -38.7279 -17.8572 -17.8572 -17.8572 -17.8572 -17.6684 -17.6684 -17.3448 -17.3448 -17.3435 -17.3435 -17.3435 -17.3435 -17.2534 -17.2534 -17.0533 -17.0533 -17.0533 -17.0533 -3.6683 -3.6683 -3.6683 -3.6683 -3.2087 -3.2087 -3.2087 -3.2087 -3.2085 -3.2085 -0.0570 -0.0570 3.8304 3.8304 9.2416 9.2416 9.2416 9.2416 9.2564 9.2564 9.9353 9.9353 9.9353 9.9353 10.2844 10.2844 10.2844 10.2844 10.2847 10.2847 12.5520 12.5520 12.6844 12.6844 12.6844 12.6845 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 0.0002 0.0002 0.0002 0.0002 0.0002 0.0002 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.0000 0.1667 ( 3755 PWs) bands (ev): -38.8163 -38.8163 -38.7334 -38.7334 -38.7278 -38.7278 -17.8535 -17.8535 -17.8414 -17.8414 -17.6720 -17.6720 -17.3529 -17.3529 -17.3370 -17.3370 -17.3310 -17.3310 -17.2573 -17.2573 -17.0780 -17.0780 -17.0620 -17.0620 -3.6678 -3.6678 -3.6668 -3.6668 -3.2082 -3.2082 -3.2078 -3.2078 -3.2065 -3.2065 0.0933 0.0933 3.9556 3.9556 8.5103 8.5103 9.1256 9.1256 9.1392 9.1392 9.8510 9.8510 10.1451 10.1451 10.1519 10.1519 10.1686 10.1686 10.3641 10.3641 11.8431 11.8431 12.5616 12.5616 12.6019 12.6020 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.8592 0.8592 0.7872 0.7872 0.5203 0.5203 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.0000 0.3333 ( 3683 PWs) bands (ev): -38.8020 -38.8020 -38.7477 -38.7477 -38.7277 -38.7277 -17.8458 -17.8458 -17.8001 -17.8001 -17.6892 -17.6892 -17.3702 -17.3702 -17.3181 -17.3181 -17.2892 -17.2892 -17.2696 -17.2696 -17.1420 -17.1420 -17.0801 -17.0801 -3.6663 -3.6663 -3.6633 -3.6633 -3.2070 -3.2070 -3.2057 -3.2057 -3.2018 -3.2018 0.4325 0.4325 4.2112 4.2112 7.6724 7.6724 8.7619 8.7619 8.9297 8.9297 8.9481 8.9481 9.9116 9.9116 9.9468 9.9468 10.5528 10.5528 10.6811 10.6811 11.8910 11.8910 12.5857 12.8038 12.8040 12.8261 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 0.0000-0.5000 ( 3668 PWs) bands (ev): -38.7905 -38.7905 -38.7592 -38.7592 -38.7276 -38.7276 -17.8422 -17.8422 -17.7651 -17.7651 -17.7127 -17.7127 -17.3787 -17.3787 -17.2967 -17.2967 -17.2876 -17.2876 -17.2253 -17.2253 -17.2167 -17.2167 -17.0895 -17.0895 -3.6657 -3.6657 -3.6617 -3.6617 -3.2064 -3.2064 -3.2048 -3.2048 -3.1996 -3.1996 0.6284 0.6284 4.3235 4.3235 7.6192 7.6192 7.9020 7.9020 8.8442 8.8442 8.8640 8.8640 9.8040 9.8040 9.8447 9.8447 10.6698 10.6698 11.0707 11.0707 12.1417 12.1418 12.4093 12.4094 12.9760 12.9761 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 ( 3731 PWs) bands (ev): -38.8111 -38.8111 -38.7357 -38.7357 -38.7307 -38.7307 -17.8462 -17.8462 -17.8343 -17.8343 -17.6772 -17.6772 -17.3522 -17.3522 -17.3426 -17.3426 -17.3198 -17.3198 -17.2554 -17.2554 -17.1045 -17.1045 -17.0618 -17.0618 -3.6669 -3.6669 -3.6656 -3.6656 -3.2079 -3.2079 -3.2064 -3.2064 -3.2050 -3.2050 0.2428 0.2428 4.0805 4.0805 8.2469 8.2469 8.7636 8.7636 9.0001 9.0001 9.4855 9.4855 9.8931 9.8931 10.0321 10.0321 10.5107 10.5107 10.5579 10.5579 12.1041 12.1041 12.3025 12.3025 12.3392 12.3392 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 0.3333 ( 3692 PWs) bands (ev): -38.7974 -38.7974 -38.7481 -38.7481 -38.7318 -38.7318 -17.8384 -17.8384 -17.8045 -17.8045 -17.6979 -17.6979 -17.3673 -17.3673 -17.3329 -17.3329 -17.2920 -17.2920 -17.2480 -17.2480 -17.1545 -17.1545 -17.0758 -17.0758 -3.6656 -3.6656 -3.6632 -3.6632 -3.2069 -3.2069 -3.2048 -3.2048 -3.2013 -3.2013 0.5803 0.5803 4.3398 4.3398 7.5399 7.5399 8.3377 8.3377 8.7796 8.7796 8.7865 8.7865 9.6912 9.6912 9.8792 9.8792 10.8108 10.8108 10.9344 10.9344 12.0802 12.0802 12.2060 12.2060 12.7625 12.7626 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 ( 3700 PWs) bands (ev): -38.7862 -38.7862 -38.7591 -38.7591 -38.7318 -38.7318 -17.8355 -17.8355 -17.7761 -17.7761 -17.7219 -17.7219 -17.3756 -17.3756 -17.3257 -17.3257 -17.2726 -17.2726 -17.2346 -17.2346 -17.1921 -17.1921 -17.0863 -17.0863 -3.6651 -3.6651 -3.6620 -3.6620 -3.2064 -3.2064 -3.2044 -3.2044 -3.1994 -3.1994 0.7755 0.7755 4.4568 4.4568 7.5413 7.5413 7.5856 7.5856 8.6442 8.6442 8.6919 8.6919 9.6316 9.6316 9.8094 9.8094 10.9429 10.9429 11.2624 11.2625 12.1249 12.1249 12.1425 12.1425 12.9958 12.9961 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 0.3333 0.3333 ( 3696 PWs) bands (ev): -38.7855 -38.7855 -38.7512 -38.7512 -38.7404 -38.7404 -17.8208 -17.8208 -17.8088 -17.8088 -17.7239 -17.7239 -17.3595 -17.3595 -17.3507 -17.3507 -17.2922 -17.2922 -17.2142 -17.2142 -17.1835 -17.1835 -17.0708 -17.0708 -3.6642 -3.6642 -3.6626 -3.6626 -3.2073 -3.2073 -3.2031 -3.2031 -3.1993 -3.1993 0.9152 0.9152 4.6357 4.6357 7.0486 7.0486 7.5467 7.5467 8.5421 8.5421 8.7929 8.7929 9.3168 9.3168 9.8044 9.8044 11.2427 11.2427 11.3793 11.3793 11.9372 11.9372 12.1433 12.1433 12.8855 12.8856 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 0.3333-0.5000 ( 3702 PWs) bands (ev): -38.7747 -38.7747 -38.7590 -38.7590 -38.7432 -38.7432 -17.8183 -17.8183 -17.7960 -17.7960 -17.7464 -17.7464 -17.3635 -17.3635 -17.3474 -17.3474 -17.2883 -17.2883 -17.2115 -17.2115 -17.1894 -17.1894 -17.0706 -17.0706 -3.6637 -3.6637 -3.6622 -3.6622 -3.2075 -3.2075 -3.2026 -3.2026 -3.1979 -3.1979 1.1096 1.1096 4.8017 4.8017 6.9461 6.9461 6.9531 6.9531 8.4421 8.4421 8.8082 8.8082 9.2460 9.2460 9.7690 9.7690 11.4624 11.4624 11.7152 11.7152 11.8409 11.8409 12.0535 12.0535 12.6976 12.6976 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000-0.5000-0.5000 ( 3676 PWs) bands (ev): -38.7589 -38.7589 -38.7589 -38.7589 -38.7589 -38.7589 -17.8075 -17.8075 -17.7998 -17.7998 -17.7668 -17.7668 -17.3604 -17.3604 -17.3469 -17.3469 -17.2955 -17.2955 -17.2149 -17.2149 -17.1838 -17.1838 -17.0605 -17.0605 -3.6631 -3.6631 -3.6620 -3.6620 -3.2079 -3.2079 -3.2019 -3.2019 -3.1967 -3.1967 1.3039 1.3039 5.0584 5.0584 6.5637 6.5637 6.5637 6.5637 8.3398 8.3398 9.0560 9.0560 9.0783 9.0783 9.7473 9.7473 11.7417 11.7417 11.7492 11.7492 12.0087 12.0087 12.0252 12.0252 12.4317 12.4317 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1667 0.1667 0.1667 ( 3713 PWs) bands (ev): -38.8062 -38.8062 -38.7356 -38.7356 -38.7356 -38.7356 -17.8443 -17.8443 -17.8271 -17.8271 -17.6845 -17.6845 -17.3606 -17.3606 -17.3291 -17.3291 -17.3226 -17.3226 -17.2497 -17.2497 -17.1224 -17.1224 -17.0611 -17.0611 -3.6663 -3.6663 -3.6647 -3.6647 -3.2078 -3.2078 -3.2050 -3.2050 -3.2040 -3.2040 0.3912 0.3912 4.2022 4.2022 8.2375 8.2375 8.2444 8.2444 8.7504 8.7504 9.3928 9.3928 9.7677 9.7677 9.7844 9.7844 10.7313 10.7313 10.7321 10.7321 12.1439 12.1439 12.4613 12.4613 12.4930 12.4930 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 ( 3697 PWs) bands (ev): -38.7933 -38.7933 -38.7483 -38.7483 -38.7355 -38.7355 -17.8383 -17.8383 -17.8067 -17.8067 -17.7097 -17.7097 -17.3729 -17.3729 -17.3357 -17.3357 -17.2916 -17.2916 -17.2376 -17.2376 -17.1525 -17.1525 -17.0718 -17.0718 -3.6652 -3.6652 -3.6630 -3.6630 -3.2074 -3.2074 -3.2038 -3.2038 -3.2008 -3.2008 0.7275 0.7275 4.4565 4.4565 7.4671 7.4671 8.1278 8.1278 8.1961 8.1961 8.9465 8.9465 9.6410 9.6410 9.6848 9.6848 11.0124 11.0124 11.0913 11.0913 12.2012 12.2012 12.2352 12.2352 12.8401 12.8404 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 ( 3712 PWs) bands (ev): -38.7825 -38.7825 -38.7590 -38.7590 -38.7354 -38.7354 -17.8353 -17.8353 -17.7851 -17.7851 -17.7349 -17.7349 -17.3797 -17.3797 -17.3375 -17.3375 -17.2668 -17.2668 -17.2383 -17.2383 -17.1643 -17.1643 -17.0830 -17.0830 -3.6647 -3.6647 -3.6622 -3.6622 -3.2071 -3.2071 -3.2035 -3.2035 -3.1993 -3.1993 0.9226 0.9226 4.5724 4.5724 7.3496 7.3496 7.5356 7.5356 8.1598 8.1598 8.7678 8.7678 9.6073 9.6073 9.6634 9.6634 11.1673 11.1673 11.3926 11.3926 12.1244 12.1245 12.1703 12.1703 12.7379 12.7380 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 ( 3702 PWs) bands (ev): -38.7825 -38.7825 -38.7511 -38.7511 -38.7432 -38.7432 -17.8349 -17.8349 -17.8078 -17.8078 -17.7407 -17.7407 -17.3844 -17.3844 -17.3448 -17.3448 -17.2776 -17.2776 -17.2205 -17.2205 -17.1497 -17.1497 -17.0673 -17.0673 -3.6644 -3.6644 -3.6626 -3.6626 -3.2082 -3.2082 -3.2024 -3.2024 -3.1994 -3.1994 1.0623 1.0623 4.7191 4.7191 7.0598 7.0598 7.4082 7.4082 7.9652 7.9652 8.9775 8.9775 9.3049 9.3049 9.6596 9.6596 11.3830 11.3830 11.4360 11.4360 12.1171 12.1171 12.2296 12.2297 12.7002 12.7002 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 ( 3714 PWs) bands (ev): -38.7725 -38.7725 -38.7589 -38.7589 -38.7453 -38.7453 -17.8315 -17.8315 -17.8022 -17.8022 -17.7646 -17.7646 -17.3911 -17.3911 -17.3480 -17.3480 -17.2642 -17.2642 -17.2203 -17.2203 -17.1437 -17.1437 -17.0679 -17.0679 -3.6640 -3.6640 -3.6626 -3.6626 -3.2085 -3.2085 -3.2020 -3.2020 -3.1984 -3.1984 1.2575 1.2575 4.8610 4.8610 6.8613 6.8613 6.9810 6.9810 7.9120 7.9120 8.9129 8.9129 9.2705 9.2705 9.6624 9.6624 11.5979 11.5979 11.7297 11.7297 12.0066 12.0066 12.1007 12.1007 12.4566 12.4567 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1667-0.5000-0.5000 ( 3688 PWs) bands (ev): -38.7588 -38.7588 -38.7588 -38.7588 -38.7588 -38.7588 -17.8253 -17.8253 -17.8110 -17.8110 -17.7829 -17.7829 -17.3982 -17.3982 -17.3493 -17.3493 -17.2574 -17.2574 -17.2164 -17.2164 -17.1392 -17.1392 -17.0575 -17.0575 -3.6634 -3.6634 -3.6627 -3.6627 -3.2091 -3.2091 -3.2014 -3.2014 -3.1975 -3.1975 1.4533 1.4533 5.0609 5.0609 6.5757 6.5757 6.5758 6.5758 7.8815 7.8815 9.0893 9.0893 9.1133 9.1133 9.6727 9.6727 11.8507 11.8507 11.8569 11.8569 12.0279 12.0279 12.0450 12.0450 12.2572 12.2572 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 = 0.3333 0.3333 0.3333 ( 3710 PWs) bands (ev): -38.7745 -38.7745 -38.7510 -38.7510 -38.7510 -38.7510 -17.8536 -17.8536 -17.8112 -17.8112 -17.7764 -17.7764 -17.4134 -17.4134 -17.3482 -17.3482 -17.2477 -17.2477 -17.2135 -17.2135 -17.1096 -17.1096 -17.0606 -17.0606 -3.6645 -3.6645 -3.6630 -3.6630 -3.2099 -3.2099 -3.2009 -3.2009 -3.1995 -3.1995 1.3991 1.3991 4.8992 4.8992 7.0576 7.0576 7.0610 7.0610 7.1572 7.1572 9.1227 9.1227 9.3773 9.3773 9.4058 9.4058 11.6459 11.6459 11.6478 11.6478 12.1590 12.1591 12.2791 12.2791 12.2798 12.2798 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 = 0.3333 0.3333-0.5000 ( 3680 PWs) bands (ev): -38.7666 -38.7666 -38.7588 -38.7588 -38.7509 -38.7509 -17.8600 -17.8600 -17.8122 -17.8122 -17.7968 -17.7968 -17.4253 -17.4253 -17.3489 -17.3489 -17.2311 -17.2311 -17.2120 -17.2120 -17.0910 -17.0910 -17.0593 -17.0593 -3.6641 -3.6641 -3.6632 -3.6632 -3.2105 -3.2105 -3.2005 -3.2005 -3.1989 -3.1989 1.5976 1.5976 4.9920 4.9920 6.6789 6.6789 6.9793 6.9793 7.0488 7.0488 9.1155 9.1155 9.3403 9.3403 9.4906 9.4906 11.8184 11.8184 11.9085 11.9085 12.0064 12.0064 12.0559 12.0559 12.1006 12.1006 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 = 0.3333-0.5000-0.5000 ( 3708 PWs) bands (ev): -38.7587 -38.7587 -38.7587 -38.7587 -38.7587 -38.7587 -17.8745 -17.8745 -17.8183 -17.8183 -17.8100 -17.8100 -17.4386 -17.4386 -17.3483 -17.3483 -17.2168 -17.2168 -17.2079 -17.2079 -17.0741 -17.0741 -17.0506 -17.0506 -3.6642 -3.6642 -3.6639 -3.6639 -3.2118 -3.2118 -3.2002 -3.2002 -3.1989 -3.1989 1.7990 1.7990 5.0661 5.0661 6.5801 6.5801 6.5802 6.5802 7.0102 7.0102 9.2705 9.2705 9.2996 9.2996 9.5285 9.5285 11.8898 11.8898 11.9090 11.9090 11.9129 11.9130 12.0148 12.0148 12.0264 12.0265 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 =-0.5000-0.5000-0.5000 ( 3648 PWs) bands (ev): -38.7586 -38.7586 -38.7586 -38.7586 -38.7586 -38.7586 -17.8975 -17.8975 -17.8220 -17.8220 -17.8220 -17.8220 -17.4530 -17.4530 -17.3467 -17.3467 -17.2024 -17.2024 -17.2024 -17.2024 -17.0464 -17.0464 -17.0464 -17.0464 -3.6643 -3.6643 -3.6643 -3.6643 -3.2129 -3.2129 -3.1993 -3.1993 -3.1993 -3.1993 2.0059 2.0059 5.0689 5.0689 6.5731 6.5731 6.5731 6.5731 6.5736 6.5736 9.4256 9.4256 9.4713 9.4713 9.4713 9.4713 11.7229 11.7229 11.7350 11.7350 11.7350 11.7350 12.0666 12.0666 12.0673 12.0692 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 the Fermi energy is 10.1697 ev ! total energy = -477.35062113 Ry Harris-Foulkes estimate = -477.35062113 Ry estimated scf accuracy < 5.3E-10 Ry The total energy is the sum of the following terms: one-electron contribution = -192.81800820 Ry hartree contribution = 122.44383073 Ry xc contribution = -100.68518045 Ry ewald contribution = -306.29117329 Ry smearing contrib. (-TS) = -0.00008991 Ry convergence has been achieved in 17 iterations Writing output data file Sc3GaC.save init_run : 1.21s CPU 1.47s WALL ( 1 calls) electrons : 49.52s CPU 51.59s WALL ( 1 calls) Called by init_run: wfcinit : 0.91s CPU 1.02s WALL ( 1 calls) potinit : 0.02s CPU 0.03s WALL ( 1 calls) Called by electrons: c_bands : 41.26s CPU 43.02s WALL ( 17 calls) sum_band : 6.67s CPU 6.76s WALL ( 17 calls) v_of_rho : 0.08s CPU 0.08s WALL ( 18 calls) v_h : 0.00s CPU 0.01s WALL ( 18 calls) v_xc : 0.07s CPU 0.07s WALL ( 18 calls) newd : 1.48s CPU 1.51s WALL ( 18 calls) mix_rho : 0.05s CPU 0.05s WALL ( 17 calls) Called by c_bands: init_us_2 : 0.08s CPU 0.10s WALL ( 700 calls) cegterg : 39.65s CPU 40.22s WALL ( 340 calls) Called by sum_band: sum_band:bec : 1.46s CPU 1.48s WALL ( 340 calls) addusdens : 1.04s CPU 1.04s WALL ( 17 calls) Called by *egterg: h_psi : 22.53s CPU 22.97s WALL ( 1798 calls) s_psi : 1.40s CPU 1.54s WALL ( 1798 calls) g_psi : 0.05s CPU 0.05s WALL ( 1438 calls) cdiaghg : 13.02s CPU 13.00s WALL ( 1778 calls) cegterg:over : 1.23s CPU 1.17s WALL ( 1438 calls) cegterg:upda : 1.00s CPU 1.07s WALL ( 1438 calls) cegterg:last : 0.30s CPU 0.35s WALL ( 352 calls) cdiaghg:chol : 0.75s CPU 0.76s WALL ( 1778 calls) cdiaghg:inve : 0.52s CPU 0.48s WALL ( 1778 calls) cdiaghg:para : 0.82s CPU 0.81s WALL ( 3556 calls) Called by h_psi: h_psi:vloc : 19.12s CPU 19.48s WALL ( 1798 calls) h_psi:vnl : 3.37s CPU 3.43s WALL ( 1798 calls) add_vuspsi : 1.88s CPU 1.83s WALL ( 1798 calls) General routines calbec : 1.97s CPU 2.06s WALL ( 2138 calls) fft : 0.15s CPU 0.17s WALL ( 542 calls) ffts : 0.02s CPU 0.02s WALL ( 140 calls) fftw : 20.78s CPU 21.32s WALL ( 270956 calls) interpolate : 0.07s CPU 0.07s WALL ( 140 calls) Parallel routines fft_scatter : 7.95s CPU 8.05s WALL ( 271638 calls) PWSCF : 53.73s CPU 57.40s WALL This run was terminated on: 16:56:14 5Jan2017 =------------------------------------------------------------------------------= JOB DONE. =------------------------------------------------------------------------------=