Program PWSCF v.5.3.0 (svn rev. 11974) starts on 5Jan2017 at 16:46:52 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 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 2289 825 135 Max 64 33 10 2294 843 140 Sum 2289 1177 349 82519 29855 4945 bravais-lattice index = 14 lattice parameter (alat) = 8.4660 a.u. unit-cell volume = 606.7790 (a.u.)^3 number of atoms/cell = 5 number of atomic types = 3 number of electrons = 40.00 number of Kohn-Sham states= 48 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)= 8.465972 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 Al read from file: /users/gautes/Pseudo/Al.rel-pbe-n-rrkjus_psl.1.0.0.UPF MD5 check sum: d344aa71f13a435d235890da883ec65e Pseudo is Ultrasoft + core correction, Zval = 3.0 Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9656 Using radial grid of 1135 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) Al 3.00 26.98150 Al( 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: 82519 G-vectors FFT dimensions: ( 60, 60, 60) Smooth grid: 29855 G-vectors FFT dimensions: ( 40, 40, 40) Largest allocated arrays est. size (Mb) dimensions Kohn-Sham Wavefunctions 0.16 Mb ( 216, 48) NL pseudopotentials 0.25 Mb ( 108, 150) Each V/rho on FFT grid 0.11 Mb ( 7200) Each G-vector array 0.02 Mb ( 2291) G-vector shells 0.00 Mb ( 475) Largest temporary arrays est. size (Mb) dimensions Auxiliary wavefunctions 0.63 Mb ( 216, 192) Each subspace H/S matrix 0.04 Mb ( 48, 48) Each matrix 0.22 Mb ( 150, 2, 48) Arrays for rho mixing 0.88 Mb ( 7200, 8) Check: negative/imaginary core charge= -0.000010 0.000000 Initial potential from superposition of free atoms starting charge 39.99001, renormalised to 40.00000 Starting wfc are 76 randomized atomic wfcs total cpu time spent up to now is 3.6 secs per-process dynamical memory: 52.3 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 5.5 secs total energy = -310.50860749 Ry Harris-Foulkes estimate = -311.60795061 Ry estimated scf accuracy < 1.39049521 Ry iteration # 2 ecut= 51.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.48E-03, avg # of iterations = 5.9 total cpu time spent up to now is 8.3 secs total energy = -310.61652099 Ry Harris-Foulkes estimate = -312.30820454 Ry estimated scf accuracy < 4.27909240 Ry iteration # 3 ecut= 51.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.48E-03, avg # of iterations = 5.0 total cpu time spent up to now is 10.8 secs total energy = -311.33986974 Ry Harris-Foulkes estimate = -311.34386908 Ry estimated scf accuracy < 0.02262038 Ry iteration # 4 ecut= 51.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 5.66E-05, avg # of iterations = 6.5 total cpu time spent up to now is 14.0 secs total energy = -311.35475563 Ry Harris-Foulkes estimate = -311.35560482 Ry estimated scf accuracy < 0.01869470 Ry iteration # 5 ecut= 51.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 4.67E-05, avg # of iterations = 1.0 total cpu time spent up to now is 15.6 secs total energy = -311.34646841 Ry Harris-Foulkes estimate = -311.35485164 Ry estimated scf accuracy < 0.01690204 Ry iteration # 6 ecut= 51.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 4.23E-05, avg # of iterations = 5.0 total cpu time spent up to now is 18.7 secs total energy = -311.35831800 Ry Harris-Foulkes estimate = -311.35878454 Ry estimated scf accuracy < 0.03487588 Ry iteration # 7 ecut= 51.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 4.23E-05, avg # of iterations = 1.1 total cpu time spent up to now is 20.3 secs total energy = -311.35276554 Ry Harris-Foulkes estimate = -311.35837232 Ry estimated scf accuracy < 0.03382084 Ry iteration # 8 ecut= 51.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 4.23E-05, avg # of iterations = 1.0 total cpu time spent up to now is 21.9 secs total energy = -311.34479641 Ry Harris-Foulkes estimate = -311.35303681 Ry estimated scf accuracy < 0.02232449 Ry iteration # 9 ecut= 51.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 4.23E-05, avg # of iterations = 4.0 total cpu time spent up to now is 24.2 secs total energy = -311.34947339 Ry Harris-Foulkes estimate = -311.34954815 Ry estimated scf accuracy < 0.00083181 Ry iteration # 10 ecut= 51.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.08E-06, avg # of iterations = 7.9 total cpu time spent up to now is 27.6 secs total energy = -311.34957037 Ry Harris-Foulkes estimate = -311.34970002 Ry estimated scf accuracy < 0.00055046 Ry iteration # 11 ecut= 51.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.38E-06, avg # of iterations = 3.1 total cpu time spent up to now is 29.6 secs total energy = -311.34954842 Ry Harris-Foulkes estimate = -311.34962854 Ry estimated scf accuracy < 0.00032241 Ry iteration # 12 ecut= 51.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 8.06E-07, avg # of iterations = 1.1 total cpu time spent up to now is 31.3 secs total energy = -311.34958814 Ry Harris-Foulkes estimate = -311.34955489 Ry estimated scf accuracy < 0.00018099 Ry iteration # 13 ecut= 51.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 4.52E-07, avg # of iterations = 4.2 total cpu time spent up to now is 33.6 secs total energy = -311.34952376 Ry Harris-Foulkes estimate = -311.34962059 Ry estimated scf accuracy < 0.00041461 Ry iteration # 14 ecut= 51.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 4.52E-07, avg # of iterations = 1.1 total cpu time spent up to now is 35.3 secs total energy = -311.34942175 Ry Harris-Foulkes estimate = -311.34953050 Ry estimated scf accuracy < 0.00023891 Ry iteration # 15 ecut= 51.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 4.52E-07, avg # of iterations = 5.0 total cpu time spent up to now is 38.0 secs total energy = -311.34949233 Ry Harris-Foulkes estimate = -311.34952148 Ry estimated scf accuracy < 0.00005363 Ry iteration # 16 ecut= 51.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.34E-07, avg # of iterations = 3.0 total cpu time spent up to now is 39.9 secs total energy = -311.34949630 Ry Harris-Foulkes estimate = -311.34949831 Ry estimated scf accuracy < 0.00000259 Ry iteration # 17 ecut= 51.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 6.47E-09, avg # of iterations = 5.2 total cpu time spent up to now is 43.3 secs total energy = -311.34950394 Ry Harris-Foulkes estimate = -311.34950754 Ry estimated scf accuracy < 0.00001627 Ry iteration # 18 ecut= 51.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 6.47E-09, avg # of iterations = 3.8 total cpu time spent up to now is 45.4 secs total energy = -311.34950192 Ry Harris-Foulkes estimate = -311.34950434 Ry estimated scf accuracy < 0.00000724 Ry iteration # 19 ecut= 51.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 6.47E-09, avg # of iterations = 4.8 total cpu time spent up to now is 48.1 secs total energy = -311.34950299 Ry Harris-Foulkes estimate = -311.34950304 Ry estimated scf accuracy < 0.00000025 Ry iteration # 20 ecut= 51.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 6.20E-10, avg # of iterations = 3.0 total cpu time spent up to now is 50.0 secs total energy = -311.34950298 Ry Harris-Foulkes estimate = -311.34950301 Ry estimated scf accuracy < 0.00000016 Ry iteration # 21 ecut= 51.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.97E-10, avg # of iterations = 4.1 total cpu time spent up to now is 52.1 secs total energy = -311.34950299 Ry Harris-Foulkes estimate = -311.34950299 Ry estimated scf accuracy < 0.00000005 Ry iteration # 22 ecut= 51.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.22E-10, avg # of iterations = 4.5 total cpu time spent up to now is 54.4 secs total energy = -311.34950298 Ry Harris-Foulkes estimate = -311.34950300 Ry estimated scf accuracy < 0.00000003 Ry iteration # 23 ecut= 51.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 8.16E-11, avg # of iterations = 5.0 total cpu time spent up to now is 57.0 secs End of self-consistent calculation k = 0.0000 0.0000 0.0000 ( 3743 PWs) bands (ev): -39.5448 -39.5448 -39.4534 -39.4534 -39.4534 -39.4534 -18.5804 -18.5804 -18.5804 -18.5804 -18.3926 -18.3926 -18.0736 -18.0736 -18.0667 -18.0667 -18.0667 -18.0667 -17.9776 -17.9776 -17.7845 -17.7845 -17.7845 -17.7845 -0.7869 -0.7869 3.7198 3.7198 8.4559 8.4559 8.4559 8.4559 8.4847 8.4847 8.9472 8.9472 8.9472 8.9472 9.4531 9.4531 9.4548 9.4548 9.4548 9.4548 11.8737 11.8737 11.9102 11.9102 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 0.0008 0.0008 0.0007 0.0007 0.0007 0.0007 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.0000 0.1667 ( 3771 PWs) bands (ev): -39.5394 -39.5394 -39.4588 -39.4588 -39.4534 -39.4534 -18.5769 -18.5769 -18.5650 -18.5650 -18.3965 -18.3965 -18.0784 -18.0784 -18.0603 -18.0603 -18.0571 -18.0571 -17.9815 -17.9815 -17.8087 -17.8087 -17.7930 -17.7930 -0.6409 -0.6409 3.8579 3.8579 7.7022 7.7022 8.3374 8.3374 8.3573 8.3573 8.9895 8.9895 9.1594 9.1594 9.3502 9.3502 9.3537 9.3537 9.5483 9.5483 11.2151 11.2152 11.8261 11.8271 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 0.6152 0.6152 0.5518 0.5518 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.0000 0.3333 ( 3731 PWs) bands (ev): -39.5254 -39.5254 -39.4727 -39.4727 -39.4533 -39.4533 -18.5694 -18.5694 -18.5246 -18.5246 -18.4144 -18.4144 -18.0941 -18.0941 -18.0416 -18.0416 -18.0162 -18.0162 -17.9937 -17.9937 -17.8715 -17.8715 -17.8108 -17.8108 -0.3132 -0.3132 4.1400 4.1400 6.8881 6.8881 8.0844 8.0844 8.1374 8.1374 8.1581 8.1581 9.1528 9.1528 9.1622 9.1622 9.6976 9.6976 9.7793 9.7793 11.1835 11.1835 11.6508 11.6508 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.0000-0.5000 ( 3764 PWs) bands (ev): -39.5142 -39.5142 -39.4838 -39.4838 -39.4532 -39.4532 -18.5657 -18.5657 -18.4904 -18.4904 -18.4383 -18.4383 -18.1018 -18.1018 -18.0203 -18.0203 -18.0114 -18.0114 -17.9537 -17.9537 -17.9449 -17.9449 -17.8202 -17.8202 -0.1257 -0.1257 4.2535 4.2535 6.8314 6.8314 7.3037 7.3037 8.0502 8.0502 8.0710 8.0710 9.0623 9.0623 9.0735 9.0735 9.9315 9.9315 10.0814 10.0814 11.3825 11.3826 11.4346 11.4347 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.1667 0.1667 ( 3743 PWs) bands (ev): -39.5342 -39.5342 -39.4610 -39.4610 -39.4562 -39.4562 -18.5696 -18.5696 -18.5580 -18.5580 -18.4021 -18.4021 -18.0777 -18.0777 -18.0657 -18.0657 -18.0453 -18.0453 -17.9796 -17.9796 -17.8346 -17.8346 -17.7930 -17.7930 -0.4955 -0.4955 3.9968 3.9968 7.4477 7.4477 7.9723 7.9723 8.2176 8.2176 8.7231 8.7231 9.0227 9.0227 9.2488 9.2488 9.6126 9.6126 9.7255 9.7255 11.4804 11.4804 11.5555 11.5557 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 0.9996 0.9996 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.1667 0.3333 ( 3735 PWs) bands (ev): -39.5210 -39.5210 -39.4730 -39.4730 -39.4572 -39.4572 -18.5621 -18.5621 -18.5286 -18.5286 -18.4233 -18.4233 -18.0912 -18.0912 -18.0563 -18.0563 -18.0177 -18.0177 -17.9727 -17.9727 -17.8838 -17.8838 -17.8070 -17.8070 -0.1689 -0.1689 4.2853 4.2853 6.7657 6.7657 7.6409 7.6409 8.0042 8.0042 8.0367 8.0367 8.8863 8.8863 9.1150 9.1150 10.0041 10.0041 10.0192 10.0192 11.3370 11.3370 11.3671 11.3671 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.1667-0.5000 ( 3712 PWs) bands (ev): -39.5101 -39.5101 -39.4838 -39.4838 -39.4572 -39.4572 -18.5593 -18.5593 -18.5006 -18.5006 -18.4472 -18.4472 -18.0987 -18.0987 -18.0489 -18.0489 -17.9973 -17.9973 -17.9605 -17.9605 -17.9210 -17.9210 -17.8174 -17.8174 0.0186 0.0186 4.4025 4.4025 6.7559 6.7559 6.9996 6.9996 7.8586 7.8586 7.9140 7.9140 8.8527 8.8527 9.0519 9.0519 10.1761 10.1761 10.3372 10.3372 11.2194 11.2194 11.3792 11.3793 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.3333 0.3333 ( 3744 PWs) bands (ev): -39.5094 -39.5094 -39.4760 -39.4760 -39.4656 -39.4656 -18.5450 -18.5450 -18.5324 -18.5324 -18.4494 -18.4494 -18.0832 -18.0832 -18.0738 -18.0738 -18.0167 -18.0167 -17.9397 -17.9397 -17.9125 -17.9125 -17.8029 -17.8029 0.1569 0.1569 4.6305 4.6305 6.2783 6.2783 6.9098 6.9098 7.7769 7.7769 8.0259 8.0259 8.5291 8.5291 9.0481 9.0481 10.4021 10.4021 10.5125 10.5125 11.1139 11.1139 11.3816 11.3817 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.3333-0.5000 ( 3722 PWs) bands (ev): -39.4989 -39.4989 -39.4836 -39.4836 -39.4683 -39.4683 -18.5422 -18.5422 -18.5197 -18.5197 -18.4717 -18.4717 -18.0866 -18.0866 -18.0709 -18.0709 -18.0122 -18.0122 -17.9391 -17.9391 -17.9163 -17.9163 -17.8031 -17.8031 0.3452 0.3452 4.8185 4.8185 6.1838 6.1838 6.3387 6.3387 7.6817 7.6817 8.0304 8.0304 8.4723 8.4723 9.0152 9.0152 10.6421 10.6421 10.8765 10.8765 10.9751 10.9751 11.2971 11.2971 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000-0.5000-0.5000 ( 3724 PWs) bands (ev): -39.4836 -39.4836 -39.4836 -39.4836 -39.4836 -39.4836 -18.5304 -18.5304 -18.5247 -18.5247 -18.4919 -18.4919 -18.0830 -18.0830 -18.0712 -18.0712 -18.0191 -18.0191 -17.9435 -17.9435 -17.9097 -17.9097 -17.7938 -17.7938 0.5346 0.5346 5.2508 5.2508 5.8002 5.8002 5.8074 5.8074 7.5852 7.5852 8.3013 8.3013 8.3031 8.3031 8.9947 8.9947 10.8877 10.8878 10.8958 10.8959 11.2532 11.2533 11.2698 11.2698 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 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): -39.5295 -39.5295 -39.4609 -39.4609 -39.4609 -39.4609 -18.5677 -18.5677 -18.5508 -18.5508 -18.4096 -18.4096 -18.0845 -18.0845 -18.0552 -18.0552 -18.0460 -18.0460 -17.9740 -17.9740 -17.8524 -17.8524 -17.7923 -17.7923 -0.3509 -0.3509 4.1340 4.1340 7.4420 7.4420 7.4556 7.4556 8.0014 8.0014 8.7033 8.7033 8.9237 8.9237 8.9260 8.9260 9.8844 9.8844 9.8865 9.8865 11.4495 11.4496 11.6993 11.7037 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1667 0.1667 0.3333 ( 3737 PWs) bands (ev): -39.5170 -39.5170 -39.4733 -39.4733 -39.4608 -39.4608 -18.5619 -18.5619 -18.5307 -18.5307 -18.4351 -18.4351 -18.0959 -18.0959 -18.0601 -18.0601 -18.0164 -18.0164 -17.9623 -17.9623 -17.8826 -17.8826 -17.8032 -17.8032 -0.0250 -0.0250 4.4209 4.4209 6.7041 6.7041 7.4093 7.4093 7.4596 7.4596 8.1927 8.1927 8.8642 8.8642 8.8715 8.8715 10.1962 10.1962 10.2255 10.2255 11.3771 11.3771 11.4493 11.4494 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1667 0.1667-0.5000 ( 3746 PWs) bands (ev): -39.5065 -39.5065 -39.4837 -39.4837 -39.4607 -39.4607 -18.5590 -18.5590 -18.5093 -18.5093 -18.4601 -18.4601 -18.1023 -18.1023 -18.0614 -18.0614 -17.9917 -17.9917 -17.9635 -17.9635 -17.8942 -17.8942 -17.8143 -17.8143 0.1628 0.1628 4.5359 4.5359 6.7525 6.7525 6.7641 6.7641 7.3752 7.3752 7.9986 7.9986 8.8523 8.8523 8.8632 8.8632 10.3832 10.3832 10.5203 10.5204 11.2149 11.2149 11.3915 11.3916 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1667 0.3333 0.3333 ( 3742 PWs) bands (ev): -39.5065 -39.5065 -39.4760 -39.4760 -39.4683 -39.4683 -18.5586 -18.5586 -18.5315 -18.5315 -18.4657 -18.4657 -18.1066 -18.1066 -18.0694 -18.0694 -18.0022 -18.0022 -17.9459 -17.9459 -17.8799 -17.8799 -17.7993 -17.7993 0.3014 0.3014 4.7376 4.7376 6.2886 6.2886 6.7527 6.7527 7.2015 7.2015 8.2181 8.2181 8.5149 8.5149 8.8772 8.8772 10.5509 10.5509 10.6084 10.6084 11.2581 11.2582 11.4321 11.4321 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1667 0.3333-0.5000 ( 3732 PWs) bands (ev): -39.4968 -39.4968 -39.4836 -39.4836 -39.4703 -39.4703 -18.5553 -18.5553 -18.5256 -18.5256 -18.4891 -18.4891 -18.1129 -18.1129 -18.0723 -18.0723 -17.9888 -17.9888 -17.9466 -17.9466 -17.8732 -17.8732 -17.8003 -17.8003 0.4908 0.4908 4.9009 4.9009 6.2104 6.2104 6.2343 6.2343 7.1395 7.1395 8.1418 8.1418 8.4955 8.4955 8.8872 8.8872 10.7773 10.7773 10.9273 10.9273 11.1120 11.1120 11.3063 11.3064 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1667-0.5000-0.5000 ( 3748 PWs) bands (ev): -39.4835 -39.4835 -39.4835 -39.4835 -39.4835 -39.4835 -18.5496 -18.5496 -18.5339 -18.5339 -18.5072 -18.5072 -18.1199 -18.1199 -18.0737 -18.0737 -17.9822 -17.9822 -17.9435 -17.9435 -17.8682 -17.8682 -17.7907 -17.7907 0.6820 0.6820 5.2540 5.2540 5.8100 5.8100 5.8154 5.8154 7.1164 7.1164 8.3288 8.3288 8.3326 8.3326 8.9034 8.9034 10.9991 10.9992 11.0070 11.0070 11.2105 11.2105 11.2412 11.2413 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 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): -39.4987 -39.4987 -39.4758 -39.4758 -39.4758 -39.4758 -18.5767 -18.5767 -18.5345 -18.5345 -18.5002 -18.5002 -18.1347 -18.1347 -18.0728 -18.0728 -17.9730 -17.9730 -17.9393 -17.9393 -17.8411 -17.8411 -17.7925 -17.7925 0.6315 0.6315 4.9830 4.9830 6.2842 6.2842 6.2890 6.2890 6.4778 6.4778 8.3630 8.3630 8.5953 8.5953 8.5985 8.5985 10.8224 10.8224 10.8269 10.8269 11.2437 11.2438 11.4107 11.4113 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3333 0.3333-0.5000 ( 3726 PWs) bands (ev): -39.4910 -39.4910 -39.4834 -39.4834 -39.4758 -39.4758 -18.5832 -18.5832 -18.5353 -18.5353 -18.5202 -18.5202 -18.1464 -18.1464 -18.0736 -18.0736 -17.9570 -17.9570 -17.9384 -17.9384 -17.8226 -17.8226 -17.7916 -17.7916 0.8252 0.8252 5.1066 5.1066 5.9853 5.9853 6.2101 6.2101 6.2752 6.2752 8.3372 8.3372 8.5668 8.5668 8.6930 8.6930 10.9608 10.9608 11.0751 11.0751 11.1217 11.1217 11.1481 11.1482 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3333-0.5000-0.5000 ( 3716 PWs) bands (ev): -39.4834 -39.4834 -39.4833 -39.4833 -39.4833 -39.4833 -18.5972 -18.5972 -18.5410 -18.5410 -18.5330 -18.5330 -18.1594 -18.1594 -18.0730 -18.0730 -17.9430 -17.9430 -17.9346 -17.9346 -17.8057 -17.8057 -17.7833 -17.7833 1.0229 1.0229 5.2600 5.2600 5.8115 5.8115 5.8135 5.8135 6.2397 6.2397 8.4980 8.4980 8.5062 8.5062 8.7396 8.7396 10.9102 10.9102 10.9599 10.9599 10.9687 10.9687 11.2692 11.2693 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 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): -39.4833 -39.4833 -39.4833 -39.4833 -39.4833 -39.4833 -18.6195 -18.6195 -18.5446 -18.5446 -18.5446 -18.5446 -18.1736 -18.1736 -18.0716 -18.0716 -17.9291 -17.9291 -17.9291 -17.9291 -17.7790 -17.7790 -17.7790 -17.7790 1.2264 1.2264 5.2627 5.2627 5.8038 5.8038 5.8042 5.8042 5.8042 5.8042 8.6598 8.6598 8.6598 8.6598 8.6766 8.6766 10.7557 10.7557 10.7691 10.7691 10.7691 10.7691 11.3232 11.3237 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 the Fermi energy is 9.3565 ev ! total energy = -311.34950299 Ry Harris-Foulkes estimate = -311.34950299 Ry estimated scf accuracy < 2.9E-10 Ry The total energy is the sum of the following terms: one-electron contribution = -128.25684646 Ry hartree contribution = 75.51681862 Ry xc contribution = -59.73160682 Ry ewald contribution = -198.87779257 Ry smearing contrib. (-TS) = -0.00007576 Ry convergence has been achieved in 23 iterations Writing output data file Sc3AlC.save init_run : 1.26s CPU 1.34s WALL ( 1 calls) electrons : 51.43s CPU 53.65s WALL ( 1 calls) Called by init_run: wfcinit : 0.76s CPU 0.78s WALL ( 1 calls) potinit : 0.01s CPU 0.02s WALL ( 1 calls) Called by electrons: c_bands : 41.14s CPU 42.99s WALL ( 23 calls) sum_band : 8.10s CPU 8.21s WALL ( 23 calls) v_of_rho : 0.10s CPU 0.12s WALL ( 24 calls) v_h : 0.00s CPU 0.01s WALL ( 24 calls) v_xc : 0.10s CPU 0.11s WALL ( 24 calls) newd : 1.98s CPU 2.01s WALL ( 24 calls) mix_rho : 0.08s CPU 0.08s WALL ( 23 calls) Called by c_bands: init_us_2 : 0.12s CPU 0.12s WALL ( 940 calls) cegterg : 39.13s CPU 39.70s WALL ( 460 calls) Called by sum_band: sum_band:bec : 2.00s CPU 1.98s WALL ( 460 calls) addusdens : 1.40s CPU 1.42s WALL ( 23 calls) Called by *egterg: h_psi : 23.27s CPU 23.79s WALL ( 2246 calls) s_psi : 1.44s CPU 1.57s WALL ( 2246 calls) g_psi : 0.03s CPU 0.05s WALL ( 1766 calls) cdiaghg : 11.83s CPU 11.62s WALL ( 2226 calls) cegterg:over : 1.03s CPU 1.01s WALL ( 1766 calls) cegterg:upda : 0.91s CPU 0.95s WALL ( 1766 calls) cegterg:last : 0.33s CPU 0.30s WALL ( 467 calls) cdiaghg:chol : 0.65s CPU 0.67s WALL ( 2226 calls) cdiaghg:inve : 0.43s CPU 0.41s WALL ( 2226 calls) cdiaghg:para : 0.68s CPU 0.66s WALL ( 4452 calls) Called by h_psi: h_psi:vloc : 19.40s CPU 20.03s WALL ( 2246 calls) h_psi:vnl : 3.82s CPU 3.70s WALL ( 2246 calls) add_vuspsi : 1.95s CPU 1.85s WALL ( 2246 calls) General routines calbec : 2.43s CPU 2.40s WALL ( 2706 calls) fft : 0.24s CPU 0.24s WALL ( 728 calls) ffts : 0.05s CPU 0.03s WALL ( 188 calls) fftw : 21.18s CPU 22.01s WALL ( 280676 calls) interpolate : 0.11s CPU 0.10s WALL ( 188 calls) Parallel routines fft_scatter : 8.14s CPU 8.40s WALL ( 281592 calls) PWSCF : 0m55.50s CPU 1m 0.67s WALL This run was terminated on: 16:47:52 5Jan2017 =------------------------------------------------------------------------------= JOB DONE. =------------------------------------------------------------------------------=