Program PWSCF v.5.3.0 (svn rev. 11974) starts on 5Jan2017 at 16:56:39 This program is part of the open-source Quantum ESPRESSO suite for quantum simulation of materials; please cite "P. Giannozzi et al., J. Phys.:Condens. Matter 21 395502 (2009); URL http://www.quantum-espresso.org", in publications or presentations arising from this work. More details at http://www.quantum-espresso.org/quote Parallel version (MPI), running on 36 processors R & G space division: proc/nbgrp/npool/nimage = 36 Waiting for input... Reading input from standard input Current dimensions of program PWSCF are: Max number of different atomic species (ntypx) = 10 Max number of k-points (npk) = 40000 Max angular momentum in pseudopotentials (lmaxx) = 3 file In.rel-pbe-dn-rrkjus_psl.1.0.0.UPF: wavefunction(s) 5S 4D 4D renormalized file Sc.rel-pbe-spn-rrkjus_psl.1.0.0.UPF: wavefunction(s) 3S 3P 3P renormalized Subspace diagonalization in iterative solution of the eigenvalue problem: one sub-group per k-point group (pool) will be used scalapack distributed-memory algorithm (size of sub-group: 4* 4 procs) Parallelization info -------------------- sticks: dense smooth PW G-vecs: dense smooth PW Min 65 33 9 2379 853 135 Max 66 34 10 2382 873 140 Sum 2361 1201 349 85735 31103 4945 bravais-lattice index = 14 lattice parameter (alat) = 8.5733 a.u. unit-cell volume = 630.1521 (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)= 8.573309 celldm(2)= 1.000000 celldm(3)= 1.000000 celldm(4)= 0.000000 celldm(5)= 0.000000 celldm(6)= 0.000000 crystal axes: (cart. coord. in units of alat) a(1) = ( 1.000000 0.000000 0.000000 ) a(2) = ( 0.000000 1.000000 0.000000 ) a(3) = ( 0.000000 0.000000 1.000000 ) reciprocal axes: (cart. coord. in units 2 pi/alat) b(1) = ( 1.000000 -0.000000 -0.000000 ) b(2) = ( 0.000000 1.000000 -0.000000 ) b(3) = ( 0.000000 0.000000 1.000000 ) PseudoPot. # 1 for In read from file: /users/gautes/Pseudo/In.rel-pbe-dn-rrkjus_psl.1.0.0.UPF MD5 check sum: 52ff8a85f9af3f41268f91f861ab85bf Pseudo is Ultrasoft + core correction, Zval = 13.0 Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9656 Using radial grid of 1241 points, 10 beta functions with: l(1) = 0 l(2) = 0 l(3) = 1 l(4) = 1 l(5) = 1 l(6) = 1 l(7) = 2 l(8) = 2 l(9) = 2 l(10) = 2 Q(r) pseudized with 0 coefficients PseudoPot. # 2 for Sc read from file: /users/gautes/Pseudo/Sc.rel-pbe-spn-rrkjus_psl.1.0.0.UPF MD5 check sum: e27f768e72ba10e20459589e24f2b6a7 Pseudo is Ultrasoft + core correction, Zval = 11.0 Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9656 Using radial grid of 1173 points, 10 beta functions with: l(1) = 0 l(2) = 0 l(3) = 1 l(4) = 1 l(5) = 1 l(6) = 1 l(7) = 2 l(8) = 2 l(9) = 2 l(10) = 2 Q(r) pseudized with 0 coefficients PseudoPot. # 3 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 atomic species valence mass pseudopotential In 13.00 114.81800 In( 1.00) Sc 11.00 44.95590 Sc( 1.00) C 4.00 12.01070 C( 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: 85735 G-vectors FFT dimensions: ( 60, 60, 60) Smooth grid: 31103 G-vectors FFT dimensions: ( 40, 40, 40) Largest allocated arrays est. size (Mb) dimensions Kohn-Sham Wavefunctions 0.22 Mb ( 240, 60) NL pseudopotentials 0.27 Mb ( 120, 150) Each V/rho on FFT grid 0.11 Mb ( 7200) Each G-vector array 0.02 Mb ( 2381) G-vector shells 0.00 Mb ( 492) Largest temporary arrays est. size (Mb) dimensions Auxiliary wavefunctions 0.88 Mb ( 240, 240) Each subspace H/S matrix 0.05 Mb ( 60, 60) Each matrix 0.27 Mb ( 150, 2, 60) Arrays for rho mixing 0.88 Mb ( 7200, 8) Check: negative/imaginary core charge= -0.000009 0.000000 Initial potential from superposition of free atoms starting charge 49.98934, renormalised to 50.00000 Starting wfc are 86 randomized atomic wfcs total cpu time spent up to now is 3.6 secs per-process dynamical memory: 53.8 Mb Self-consistent Calculation iteration # 1 ecut= 51.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.00E-02, avg # of iterations = 2.9 total cpu time spent up to now is 5.9 secs total energy = -445.65090452 Ry Harris-Foulkes estimate = -446.78566554 Ry estimated scf accuracy < 1.42320068 Ry iteration # 2 ecut= 51.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.85E-03, avg # of iterations = 5.7 total cpu time spent up to now is 9.3 secs total energy = -445.75146238 Ry Harris-Foulkes estimate = -447.51957857 Ry estimated scf accuracy < 4.48863582 Ry iteration # 3 ecut= 51.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.85E-03, avg # of iterations = 5.0 total cpu time spent up to now is 12.3 secs total energy = -446.50869867 Ry Harris-Foulkes estimate = -446.51306961 Ry estimated scf accuracy < 0.02544795 Ry iteration # 4 ecut= 51.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 5.09E-05, avg # of iterations = 5.4 total cpu time spent up to now is 15.8 secs total energy = -446.51169516 Ry Harris-Foulkes estimate = -446.51735416 Ry estimated scf accuracy < 0.01940870 Ry iteration # 5 ecut= 51.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.88E-05, avg # of iterations = 1.3 total cpu time spent up to now is 17.7 secs total energy = -446.50997772 Ry Harris-Foulkes estimate = -446.51242458 Ry estimated scf accuracy < 0.00739113 Ry iteration # 6 ecut= 51.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.48E-05, avg # of iterations = 5.7 total cpu time spent up to now is 22.0 secs total energy = -446.51285096 Ry Harris-Foulkes estimate = -446.51615856 Ry estimated scf accuracy < 0.01544319 Ry iteration # 7 ecut= 51.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.48E-05, avg # of iterations = 1.0 total cpu time spent up to now is 24.0 secs total energy = -446.50807275 Ry Harris-Foulkes estimate = -446.51303581 Ry estimated scf accuracy < 0.00932572 Ry iteration # 8 ecut= 51.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.48E-05, avg # of iterations = 4.6 total cpu time spent up to now is 27.5 secs total energy = -446.51107330 Ry Harris-Foulkes estimate = -446.51151022 Ry estimated scf accuracy < 0.00130491 Ry iteration # 9 ecut= 51.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.61E-06, avg # of iterations = 2.9 total cpu time spent up to now is 29.8 secs total energy = -446.51088260 Ry Harris-Foulkes estimate = -446.51114507 Ry estimated scf accuracy < 0.00039957 Ry iteration # 10 ecut= 51.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 7.99E-07, avg # of iterations = 6.0 total cpu time spent up to now is 33.6 secs total energy = -446.51106923 Ry Harris-Foulkes estimate = -446.51137699 Ry estimated scf accuracy < 0.00084041 Ry iteration # 11 ecut= 51.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 7.99E-07, avg # of iterations = 4.5 total cpu time spent up to now is 36.5 secs total energy = -446.51114911 Ry Harris-Foulkes estimate = -446.51116564 Ry estimated scf accuracy < 0.00004000 Ry iteration # 12 ecut= 51.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 8.00E-08, avg # of iterations = 6.0 total cpu time spent up to now is 39.9 secs total energy = -446.51116242 Ry Harris-Foulkes estimate = -446.51116281 Ry estimated scf accuracy < 0.00000097 Ry iteration # 13 ecut= 51.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.94E-09, avg # of iterations = 6.2 total cpu time spent up to now is 44.1 secs total energy = -446.51116335 Ry Harris-Foulkes estimate = -446.51116354 Ry estimated scf accuracy < 0.00000032 Ry iteration # 14 ecut= 51.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 6.38E-10, avg # of iterations = 5.4 total cpu time spent up to now is 47.3 secs total energy = -446.51116343 Ry Harris-Foulkes estimate = -446.51116349 Ry estimated scf accuracy < 0.00000010 Ry iteration # 15 ecut= 51.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.05E-10, avg # of iterations = 5.6 total cpu time spent up to now is 50.6 secs total energy = -446.51116346 Ry Harris-Foulkes estimate = -446.51116348 Ry estimated scf accuracy < 0.00000004 Ry iteration # 16 ecut= 51.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 7.34E-11, avg # of iterations = 2.9 total cpu time spent up to now is 53.0 secs End of self-consistent calculation k = 0.0000 0.0000 0.0000 ( 3887 PWs) bands (ev): -38.2970 -38.2970 -38.2190 -38.2190 -38.2190 -38.2190 -17.3213 -17.3213 -17.3213 -17.3213 -17.1603 -17.1603 -16.8239 -16.8239 -16.8239 -16.8239 -16.7973 -16.7973 -16.7469 -16.7469 -16.5480 -16.5480 -16.5480 -16.5480 -3.1516 -3.1516 -3.1516 -3.1516 -2.3040 -2.3040 -2.3040 -2.3040 -2.3010 -2.3010 0.6692 0.6692 4.6133 4.6133 9.7413 9.7413 9.7627 9.7627 9.7627 9.7627 10.5620 10.5620 10.5620 10.5620 10.9331 10.9331 10.9331 10.9331 10.9383 10.9383 13.1171 13.1171 13.4556 13.4557 13.4567 13.4569 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.0000 0.1667 ( 3855 PWs) bands (ev): -38.2924 -38.2924 -38.2236 -38.2236 -38.2190 -38.2190 -17.3186 -17.3186 -17.3082 -17.3082 -17.1649 -17.1649 -16.8258 -16.8258 -16.8178 -16.8178 -16.7892 -16.7892 -16.7501 -16.7501 -16.5693 -16.5693 -16.5553 -16.5553 -3.1500 -3.1500 -3.1473 -3.1473 -2.3019 -2.3019 -2.2992 -2.2992 -2.2977 -2.2977 0.8087 0.8087 4.7423 4.7423 9.0549 9.0549 9.6661 9.6661 9.6705 9.6705 10.4663 10.4663 10.7599 10.7599 10.7650 10.7650 10.8085 10.8085 11.0024 11.0024 12.5377 12.5377 13.1226 13.1226 13.1963 13.1963 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 0.9410 0.9410 0.9161 0.9161 0.3096 0.3096 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.0000 0.3333 ( 3884 PWs) bands (ev): -38.2805 -38.2805 -38.2355 -38.2355 -38.2189 -38.2189 -17.3135 -17.3135 -17.2746 -17.2746 -17.1819 -17.1819 -16.8364 -16.8364 -16.8014 -16.8014 -16.7608 -16.7608 -16.7535 -16.7535 -16.6247 -16.6247 -16.5705 -16.5705 -3.1472 -3.1472 -3.1396 -3.1396 -2.2986 -2.2986 -2.2960 -2.2960 -2.2854 -2.2854 1.1220 1.1220 5.0099 5.0099 8.2298 8.2298 9.4355 9.4355 9.5106 9.5106 9.5230 9.5230 10.4725 10.4725 10.5631 10.5631 11.1598 11.1598 11.2704 11.2704 12.4571 12.4571 13.1250 13.1250 13.3091 13.3091 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 ( 3868 PWs) bands (ev): -38.2709 -38.2709 -38.2450 -38.2450 -38.2189 -38.2189 -17.3108 -17.3108 -17.2464 -17.2464 -17.2022 -17.2022 -16.8425 -16.8425 -16.7825 -16.7825 -16.7762 -16.7762 -16.6963 -16.6963 -16.6906 -16.6906 -16.5785 -16.5785 -3.1457 -3.1457 -3.1355 -3.1355 -2.2971 -2.2971 -2.2938 -2.2938 -2.2791 -2.2791 1.3018 1.3018 5.1304 5.1304 8.1116 8.1116 8.6652 8.6652 9.4399 9.4399 9.4569 9.4569 10.3444 10.3444 10.4507 10.4507 11.2554 11.2554 11.6489 11.6489 12.5926 12.5926 12.9701 12.9702 13.4570 13.4571 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 ( 3868 PWs) bands (ev): -38.2880 -38.2880 -38.2255 -38.2255 -38.2214 -38.2214 -17.3119 -17.3119 -17.3033 -17.3033 -17.1704 -17.1704 -16.8238 -16.8238 -16.8196 -16.8196 -16.7832 -16.7832 -16.7480 -16.7480 -16.5922 -16.5922 -16.5547 -16.5547 -3.1480 -3.1480 -3.1450 -3.1450 -2.3000 -2.3000 -2.2971 -2.2971 -2.2940 -2.2940 0.9473 0.9473 4.8728 4.8728 8.7932 8.7932 9.3399 9.3399 9.5585 9.5585 10.1199 10.1199 10.4957 10.4957 10.6408 10.6408 11.1083 11.1083 11.1917 11.1917 12.7685 12.7685 12.8725 12.8725 12.9107 12.9107 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 ( 3881 PWs) bands (ev): -38.2767 -38.2767 -38.2358 -38.2358 -38.2223 -38.2223 -17.3066 -17.3066 -17.2784 -17.2784 -17.1891 -17.1891 -16.8339 -16.8339 -16.8123 -16.8123 -16.7650 -16.7650 -16.7365 -16.7365 -16.6354 -16.6354 -16.5658 -16.5658 -3.1452 -3.1452 -3.1390 -3.1390 -2.2979 -2.2979 -2.2938 -2.2938 -2.2836 -2.2836 1.2591 1.2591 5.1491 5.1491 8.1085 8.1085 9.0051 9.0051 9.3647 9.3647 9.3779 9.3779 10.2776 10.2776 10.4727 10.4727 11.4150 11.4150 11.5058 11.5058 12.6074 12.6074 12.7524 12.7524 13.3185 13.3185 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 ( 3892 PWs) bands (ev): -38.2674 -38.2674 -38.2449 -38.2449 -38.2223 -38.2223 -17.3049 -17.3049 -17.2552 -17.2552 -17.2087 -17.2087 -16.8405 -16.8405 -16.8068 -16.8068 -16.7571 -16.7571 -16.7163 -16.7163 -16.6675 -16.6675 -16.5740 -16.5740 -3.1439 -3.1439 -3.1360 -3.1360 -2.2966 -2.2966 -2.2927 -2.2927 -2.2782 -2.2782 1.4382 1.4382 5.2774 5.2774 8.0411 8.0411 8.3358 8.3358 9.2522 9.2522 9.2912 9.2912 10.2016 10.2016 10.4006 10.4006 11.5219 11.5219 11.8191 11.8191 12.5983 12.5983 12.6921 12.6922 13.4235 13.4236 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 ( 3890 PWs) bands (ev): -38.2668 -38.2668 -38.2383 -38.2383 -38.2294 -38.2294 -17.2902 -17.2902 -17.2830 -17.2830 -17.2100 -17.2100 -16.8334 -16.8334 -16.8196 -16.8196 -16.7712 -16.7712 -16.7086 -16.7086 -16.6589 -16.6589 -16.5597 -16.5597 -3.1417 -3.1417 -3.1376 -3.1376 -2.2992 -2.2992 -2.2891 -2.2891 -2.2777 -2.2777 1.5677 1.5677 5.4804 5.4804 7.6334 7.6334 8.2317 8.2317 9.1436 9.1436 9.3622 9.3622 9.9060 9.9060 10.3956 10.3956 11.8340 11.8340 11.9172 11.9172 12.4810 12.4810 12.6262 12.6262 13.4203 13.4206 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 ( 3874 PWs) bands (ev): -38.2578 -38.2578 -38.2448 -38.2448 -38.2318 -38.2318 -17.2897 -17.2897 -17.2698 -17.2698 -17.2283 -17.2283 -16.8385 -16.8385 -16.8153 -16.8153 -16.7712 -16.7712 -16.6985 -16.6985 -16.6705 -16.6705 -16.5582 -16.5582 -3.1403 -3.1403 -3.1364 -3.1364 -2.2996 -2.2996 -2.2875 -2.2875 -2.2736 -2.2736 1.7454 1.7454 5.6765 5.6765 7.5223 7.5223 7.6407 7.6407 9.0483 9.0483 9.3908 9.3908 9.8256 9.8256 10.3638 10.3638 12.0288 12.0288 12.2266 12.2266 12.4031 12.4031 12.5257 12.5257 13.1735 13.1735 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 ( 3900 PWs) bands (ev): -38.2448 -38.2448 -38.2448 -38.2448 -38.2447 -38.2447 -17.2845 -17.2845 -17.2649 -17.2649 -17.2484 -17.2484 -16.8417 -16.8417 -16.8069 -16.8069 -16.7831 -16.7831 -16.6850 -16.6850 -16.6816 -16.6816 -16.5492 -16.5492 -3.1390 -3.1390 -3.1366 -3.1366 -2.3015 -2.3015 -2.2859 -2.2859 -2.2706 -2.2706 1.9219 1.9219 6.0153 6.0153 7.1587 7.1587 7.1818 7.1818 8.9486 8.9486 9.6029 9.6029 9.6819 9.6819 10.3476 10.3476 12.3026 12.3026 12.3069 12.3069 12.4811 12.4811 12.4967 12.4967 12.9428 12.9428 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 ( 3881 PWs) bands (ev): -38.2839 -38.2839 -38.2254 -38.2254 -38.2254 -38.2254 -17.3087 -17.3087 -17.2989 -17.2989 -17.1772 -17.1772 -16.8354 -16.8354 -16.8033 -16.8033 -16.7869 -16.7869 -16.7424 -16.7424 -16.6073 -16.6073 -16.5541 -16.5541 -3.1467 -3.1467 -3.1430 -3.1430 -2.2999 -2.2999 -2.2939 -2.2939 -2.2912 -2.2912 1.0851 1.0851 5.0023 5.0023 8.7996 8.7996 8.8129 8.8129 9.3762 9.3762 9.9942 9.9942 10.3600 10.3600 10.4036 10.4036 11.3295 11.3295 11.3326 11.3326 12.7178 12.7178 13.0006 13.0006 13.0636 13.0637 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 ( 3875 PWs) bands (ev): -38.2733 -38.2733 -38.2360 -38.2360 -38.2253 -38.2253 -17.3043 -17.3043 -17.2813 -17.2813 -17.1982 -17.1982 -16.8459 -16.8459 -16.8039 -16.8039 -16.7688 -16.7688 -16.7307 -16.7307 -16.6322 -16.6322 -16.5623 -16.5623 -3.1441 -3.1441 -3.1385 -3.1385 -2.2991 -2.2991 -2.2908 -2.2908 -2.2823 -2.2823 1.3955 1.3955 5.2791 5.2791 8.0615 8.0615 8.7760 8.7760 8.8097 8.8097 9.5339 9.5339 10.2044 10.2044 10.2901 10.2901 11.6024 11.6024 11.6525 11.6525 12.7135 12.7136 12.7671 12.7672 13.3470 13.3471 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 ( 3850 PWs) bands (ev): -38.2643 -38.2643 -38.2449 -38.2449 -38.2253 -38.2253 -17.3028 -17.3028 -17.2627 -17.2627 -17.2183 -17.2183 -16.8509 -16.8509 -16.8072 -16.8072 -16.7502 -16.7502 -16.7288 -16.7288 -16.6426 -16.6426 -16.5705 -16.5705 -3.1426 -3.1426 -3.1361 -3.1361 -2.2982 -2.2982 -2.2897 -2.2897 -2.2773 -2.2773 1.5741 1.5741 5.4094 5.4094 8.0398 8.0398 8.0983 8.0983 8.7928 8.7928 9.3619 9.3619 10.1608 10.1608 10.2636 10.2636 11.7375 11.7375 11.9344 11.9344 12.6338 12.6338 12.6851 12.6851 13.1978 13.1979 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 ( 3876 PWs) bands (ev): -38.2643 -38.2643 -38.2383 -38.2383 -38.2318 -38.2318 -17.2973 -17.2973 -17.2840 -17.2840 -17.2227 -17.2227 -16.8605 -16.8605 -16.8066 -16.8066 -16.7633 -16.7633 -16.7166 -16.7166 -16.6287 -16.6287 -16.5572 -16.5572 -3.1419 -3.1419 -3.1375 -3.1375 -2.3015 -2.3015 -2.2864 -2.2864 -2.2780 -2.2780 1.7030 1.7030 5.5826 5.5826 7.6720 7.6720 8.0959 8.0959 8.5781 8.5781 9.5465 9.5465 9.8740 9.8740 10.2343 10.2343 11.9548 11.9548 11.9741 11.9741 12.6491 12.6491 12.7235 12.7237 13.2137 13.2137 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 ( 3868 PWs) bands (ev): -38.2560 -38.2560 -38.2448 -38.2448 -38.2335 -38.2335 -17.2949 -17.2949 -17.2767 -17.2767 -17.2426 -17.2426 -16.8666 -16.8666 -16.8113 -16.8113 -16.7537 -16.7537 -16.7135 -16.7135 -16.6257 -16.6257 -16.5562 -16.5562 -3.1407 -3.1407 -3.1372 -3.1372 -2.3025 -2.3025 -2.2852 -2.2852 -2.2748 -2.2748 1.8805 1.8805 5.7561 5.7561 7.5593 7.5593 7.5830 7.5830 8.5402 8.5402 9.4745 9.4745 9.8345 9.8345 10.2356 10.2356 12.1511 12.1511 12.2458 12.2458 12.5566 12.5566 12.5877 12.5877 12.9559 12.9560 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 ( 3876 PWs) bands (ev): -38.2447 -38.2447 -38.2447 -38.2447 -38.2447 -38.2447 -17.2872 -17.2872 -17.2798 -17.2798 -17.2624 -17.2624 -16.8734 -16.8734 -16.8144 -16.8144 -16.7505 -16.7505 -16.7071 -16.7071 -16.6235 -16.6235 -16.5469 -16.5469 -3.1396 -3.1396 -3.1379 -3.1379 -2.3046 -2.3046 -2.2839 -2.2839 -2.2725 -2.2725 2.0574 2.0574 6.0270 6.0270 7.2033 7.2033 7.2210 7.2210 8.5154 8.5154 9.6058 9.6058 9.6975 9.6975 10.2488 10.2488 12.3915 12.3915 12.3956 12.3956 12.5259 12.5259 12.5397 12.5397 12.7888 12.7888 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 ( 3884 PWs) bands (ev): -38.2577 -38.2577 -38.2382 -38.2382 -38.2382 -38.2382 -17.3058 -17.3058 -17.2875 -17.2875 -17.2520 -17.2520 -16.8865 -16.8865 -16.8150 -16.8150 -16.7389 -16.7389 -16.7122 -16.7122 -16.5925 -16.5925 -16.5519 -16.5519 -3.1421 -3.1421 -3.1383 -3.1383 -2.3063 -2.3063 -2.2820 -2.2820 -2.2781 -2.2781 2.0097 2.0097 5.8131 5.8131 7.7266 7.7266 7.7284 7.7284 7.8208 7.8208 9.6725 9.6725 9.8842 9.8842 9.9653 9.9653 12.1875 12.1875 12.1879 12.1879 12.6999 12.7000 12.7970 12.7971 12.7978 12.7978 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 ( 3874 PWs) bands (ev): -38.2512 -38.2512 -38.2446 -38.2446 -38.2381 -38.2381 -17.3067 -17.3067 -17.2875 -17.2875 -17.2715 -17.2715 -16.8967 -16.8967 -16.8194 -16.8194 -16.7257 -16.7257 -16.7099 -16.7099 -16.5777 -16.5777 -16.5497 -16.5497 -3.1415 -3.1415 -3.1392 -3.1392 -2.3085 -2.3085 -2.2810 -2.2810 -2.2765 -2.2765 2.1876 2.1876 5.9409 5.9409 7.3859 7.3859 7.6130 7.6130 7.7445 7.7445 9.6211 9.6211 9.8824 9.8824 10.0145 10.0145 12.3566 12.3566 12.4165 12.4165 12.5642 12.5642 12.5954 12.5959 12.6131 12.6131 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 ( 3876 PWs) bands (ev): -38.2446 -38.2446 -38.2446 -38.2446 -38.2446 -38.2446 -17.3119 -17.3119 -17.2929 -17.2929 -17.2857 -17.2857 -16.9080 -16.9080 -16.8225 -16.8225 -16.7148 -16.7148 -16.7053 -16.7053 -16.5634 -16.5634 -16.5419 -16.5419 -3.1413 -3.1413 -3.1408 -3.1408 -2.3117 -2.3117 -2.2798 -2.2798 -2.2762 -2.2762 2.3666 2.3666 6.0536 6.0536 7.2725 7.2725 7.2795 7.2795 7.6999 7.6999 9.7111 9.7111 9.8413 9.8413 10.0540 10.0540 12.4537 12.4537 12.4656 12.4656 12.4660 12.4660 12.5189 12.5189 12.5284 12.5285 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 ( 3912 PWs) bands (ev): -38.2445 -38.2445 -38.2445 -38.2445 -38.2445 -38.2445 -17.3282 -17.3282 -17.2960 -17.2960 -17.2960 -17.2960 -16.9207 -16.9207 -16.8247 -16.8247 -16.7019 -16.7019 -16.7019 -16.7019 -16.5391 -16.5391 -16.5391 -16.5391 -3.1425 -3.1425 -3.1425 -3.1425 -2.3156 -2.3156 -2.2780 -2.2780 -2.2780 -2.2780 2.5477 2.5477 6.0687 6.0687 7.2959 7.2959 7.2959 7.2959 7.2990 7.2990 9.7995 9.7995 9.9890 9.9890 9.9890 9.9890 12.3015 12.3015 12.3040 12.3040 12.3040 12.3040 12.5725 12.5725 12.5730 12.5759 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 10.7975 ev ! total energy = -446.51116346 Ry Harris-Foulkes estimate = -446.51116347 Ry estimated scf accuracy < 6.1E-09 Ry The total energy is the sum of the following terms: one-electron contribution = -129.56538995 Ry hartree contribution = 88.10435293 Ry xc contribution = -103.38350351 Ry ewald contribution = -301.66656005 Ry smearing contrib. (-TS) = -0.00006288 Ry convergence has been achieved in 16 iterations Writing output data file Sc3InC.save init_run : 1.16s CPU 1.26s WALL ( 1 calls) electrons : 47.76s CPU 49.78s WALL ( 1 calls) Called by init_run: wfcinit : 0.87s CPU 0.90s WALL ( 1 calls) potinit : 0.02s CPU 0.02s WALL ( 1 calls) Called by electrons: c_bands : 39.82s CPU 41.34s WALL ( 16 calls) sum_band : 6.39s CPU 6.48s WALL ( 16 calls) v_of_rho : 0.08s CPU 0.08s WALL ( 17 calls) v_h : 0.00s CPU 0.01s WALL ( 17 calls) v_xc : 0.07s CPU 0.07s WALL ( 17 calls) newd : 1.44s CPU 1.46s WALL ( 17 calls) mix_rho : 0.06s CPU 0.05s WALL ( 16 calls) Called by c_bands: init_us_2 : 0.08s CPU 0.10s WALL ( 660 calls) cegterg : 38.28s CPU 38.79s WALL ( 320 calls) Called by sum_band: sum_band:bec : 1.44s CPU 1.42s WALL ( 320 calls) addusdens : 1.01s CPU 1.01s WALL ( 16 calls) Called by *egterg: h_psi : 21.09s CPU 21.58s WALL ( 1759 calls) s_psi : 1.46s CPU 1.46s WALL ( 1759 calls) g_psi : 0.05s CPU 0.05s WALL ( 1419 calls) cdiaghg : 12.90s CPU 13.00s WALL ( 1739 calls) cegterg:over : 1.14s CPU 1.15s WALL ( 1419 calls) cegterg:upda : 1.10s CPU 1.13s WALL ( 1419 calls) cegterg:last : 0.30s CPU 0.31s WALL ( 321 calls) cdiaghg:chol : 0.69s CPU 0.75s WALL ( 1739 calls) cdiaghg:inve : 0.44s CPU 0.48s WALL ( 1739 calls) cdiaghg:para : 0.90s CPU 0.81s WALL ( 3478 calls) Called by h_psi: h_psi:vloc : 17.82s CPU 18.24s WALL ( 1759 calls) h_psi:vnl : 3.20s CPU 3.27s WALL ( 1759 calls) add_vuspsi : 1.71s CPU 1.73s WALL ( 1759 calls) General routines calbec : 1.89s CPU 1.98s WALL ( 2079 calls) fft : 0.15s CPU 0.15s WALL ( 511 calls) ffts : 0.01s CPU 0.02s WALL ( 132 calls) fftw : 19.40s CPU 19.82s WALL ( 254920 calls) interpolate : 0.04s CPU 0.07s WALL ( 132 calls) Parallel routines fft_scatter : 7.23s CPU 7.47s WALL ( 255563 calls) PWSCF : 51.94s CPU 56.74s WALL This run was terminated on: 16:57:35 5Jan2017 =------------------------------------------------------------------------------= JOB DONE. =------------------------------------------------------------------------------=