Program PWSCF v.5.3.0 (svn rev. 11974) starts on 5Jan2017 at 17:31:33 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 Tl.rel-pbe-dn-rrkjus_psl.1.0.0.UPF: wavefunction(s) 6S 5D 5D 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 64 32 9 2344 841 135 Max 65 33 10 2349 857 140 Sum 2337 1185 349 84439 30551 4945 bravais-lattice index = 14 lattice parameter (alat) = 8.5264 a.u. unit-cell volume = 619.8745 (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)= 8.526444 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 Tl read from file: /users/gautes/Pseudo/Tl.rel-pbe-dn-rrkjus_psl.1.0.0.UPF MD5 check sum: cd969aa200d2b9b89aab382fbbb9d684 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 1281 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 Tl 13.00 204.38330 Tl( 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: 84439 G-vectors FFT dimensions: ( 60, 60, 60) Smooth grid: 30551 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 ( 2347) G-vector shells 0.00 Mb ( 500) 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 49.99029, renormalised to 50.00000 Starting wfc are 86 randomized atomic wfcs total cpu time spent up to now is 3.9 secs per-process dynamical memory: 53.4 Mb Self-consistent Calculation iteration # 1 ecut= 51.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.00E-02, avg # of iterations = 2.9 total cpu time spent up to now is 6.2 secs total energy = -421.87952157 Ry Harris-Foulkes estimate = -423.11252110 Ry estimated scf accuracy < 1.53494576 Ry iteration # 2 ecut= 51.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.07E-03, avg # of iterations = 5.5 total cpu time spent up to now is 9.7 secs total energy = -422.00241690 Ry Harris-Foulkes estimate = -423.85980860 Ry estimated scf accuracy < 4.64809158 Ry iteration # 3 ecut= 51.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.07E-03, avg # of iterations = 5.2 total cpu time spent up to now is 12.7 secs total energy = -422.79845039 Ry Harris-Foulkes estimate = -422.80411040 Ry estimated scf accuracy < 0.02984922 Ry iteration # 4 ecut= 51.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 5.97E-05, avg # of iterations = 5.6 total cpu time spent up to now is 16.2 secs total energy = -422.80662848 Ry Harris-Foulkes estimate = -422.81019114 Ry estimated scf accuracy < 0.02049422 Ry iteration # 5 ecut= 51.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 4.10E-05, avg # of iterations = 1.1 total cpu time spent up to now is 18.2 secs total energy = -422.80124238 Ry Harris-Foulkes estimate = -422.80696289 Ry estimated scf accuracy < 0.01209773 Ry iteration # 6 ecut= 51.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.42E-05, avg # of iterations = 4.9 total cpu time spent up to now is 21.7 secs total energy = -422.80461860 Ry Harris-Foulkes estimate = -422.80508337 Ry estimated scf accuracy < 0.00332405 Ry iteration # 7 ecut= 51.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 6.65E-06, avg # of iterations = 3.5 total cpu time spent up to now is 24.1 secs total energy = -422.80337797 Ry Harris-Foulkes estimate = -422.80467002 Ry estimated scf accuracy < 0.00242012 Ry iteration # 8 ecut= 51.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 4.84E-06, avg # of iterations = 5.3 total cpu time spent up to now is 27.2 secs total energy = -422.80394621 Ry Harris-Foulkes estimate = -422.80404413 Ry estimated scf accuracy < 0.00033797 Ry iteration # 9 ecut= 51.00 Ry beta=0.70 Davidson diagonalization with overlap c_bands: 1 eigenvalues not converged ethr = 6.76E-07, avg # of iterations = 5.6 total cpu time spent up to now is 30.2 secs total energy = -422.80392981 Ry Harris-Foulkes estimate = -422.80398050 Ry estimated scf accuracy < 0.00009932 Ry iteration # 10 ecut= 51.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.99E-07, avg # of iterations = 5.3 total cpu time spent up to now is 33.5 secs total energy = -422.80396795 Ry Harris-Foulkes estimate = -422.80398121 Ry estimated scf accuracy < 0.00003706 Ry iteration # 11 ecut= 51.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 7.41E-08, avg # of iterations = 3.5 total cpu time spent up to now is 35.9 secs total energy = -422.80396582 Ry Harris-Foulkes estimate = -422.80397038 Ry estimated scf accuracy < 0.00001083 Ry iteration # 12 ecut= 51.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.17E-08, avg # of iterations = 5.1 total cpu time spent up to now is 39.1 secs total energy = -422.80397170 Ry Harris-Foulkes estimate = -422.80397259 Ry estimated scf accuracy < 0.00000254 Ry iteration # 13 ecut= 51.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 5.08E-09, avg # of iterations = 3.1 total cpu time spent up to now is 41.4 secs total energy = -422.80397167 Ry Harris-Foulkes estimate = -422.80397194 Ry estimated scf accuracy < 0.00000058 Ry iteration # 14 ecut= 51.00 Ry beta=0.70 Davidson diagonalization with overlap c_bands: 1 eigenvalues not converged ethr = 1.15E-09, avg # of iterations = 6.2 total cpu time spent up to now is 45.1 secs total energy = -422.80397205 Ry Harris-Foulkes estimate = -422.80397217 Ry estimated scf accuracy < 0.00000030 Ry iteration # 15 ecut= 51.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 5.93E-10, avg # of iterations = 2.6 total cpu time spent up to now is 47.3 secs total energy = -422.80397205 Ry Harris-Foulkes estimate = -422.80397208 Ry estimated scf accuracy < 0.00000006 Ry iteration # 16 ecut= 51.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.24E-10, avg # of iterations = 5.0 total cpu time spent up to now is 50.6 secs total energy = -422.80397210 Ry Harris-Foulkes estimate = -422.80397211 Ry estimated scf accuracy < 0.00000002 Ry iteration # 17 ecut= 51.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.69E-11, avg # of iterations = 2.4 total cpu time spent up to now is 52.8 secs total energy = -422.80397210 Ry Harris-Foulkes estimate = -422.80397210 Ry estimated scf accuracy < 0.00000001 Ry iteration # 18 ecut= 51.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.22E-11, avg # of iterations = 4.1 total cpu time spent up to now is 55.5 secs End of self-consistent calculation k = 0.0000 0.0000 0.0000 ( 3791 PWs) bands (ev): -37.5494 -37.5494 -37.4658 -37.4658 -37.4658 -37.4658 -16.5816 -16.5816 -16.5816 -16.5816 -16.4168 -16.4168 -16.0840 -16.0840 -16.0840 -16.0840 -16.0486 -16.0486 -16.0035 -16.0035 -15.7911 -15.7911 -15.7911 -15.7911 -0.4275 -0.4275 -0.4275 -0.4275 1.3171 1.3171 1.6940 1.6940 1.6940 1.6940 1.7262 1.7262 4.4240 4.4240 10.3741 10.3741 10.5467 10.5467 10.5467 10.5467 11.5166 11.5166 11.5166 11.5166 11.7240 11.7240 11.7240 11.7240 11.7455 11.7455 13.4078 13.4078 14.3710 14.3710 14.3710 14.3712 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 0.0567 0.0567 0.0567 0.0567 0.0122 0.0122 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.0000 0.1667 ( 3819 PWs) bands (ev): -37.5445 -37.5445 -37.4707 -37.4707 -37.4657 -37.4657 -16.5789 -16.5789 -16.5679 -16.5679 -16.4208 -16.4208 -16.0861 -16.0861 -16.0780 -16.0780 -16.0414 -16.0414 -16.0072 -16.0072 -15.8136 -15.8136 -15.7988 -15.7988 -0.4241 -0.4241 -0.4182 -0.4182 1.4671 1.4671 1.7007 1.7007 1.7128 1.7128 1.7307 1.7307 4.5402 4.5402 9.7889 9.7889 10.3766 10.3766 10.4486 10.4486 11.2476 11.2476 11.5137 11.5137 11.6241 11.6241 11.7088 11.7088 11.7850 11.7850 13.1235 13.1235 13.8453 13.8453 14.0413 14.0414 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 0.9894 0.9894 0.1557 0.1557 0.0007 0.0007 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.0000 0.3333 ( 3824 PWs) bands (ev): -37.5317 -37.5317 -37.4834 -37.4834 -37.4656 -37.4656 -16.5732 -16.5732 -16.5324 -16.5324 -16.4371 -16.4371 -16.0975 -16.0975 -16.0610 -16.0610 -16.0186 -16.0186 -16.0062 -16.0062 -15.8721 -15.8721 -15.8149 -15.8149 -0.4171 -0.4171 -0.3998 -0.3998 1.7141 1.7141 1.7401 1.7401 1.7478 1.7478 1.8118 1.8118 4.7817 4.7817 8.9231 8.9231 10.0362 10.0362 10.2771 10.2771 10.2839 10.2839 11.1044 11.1044 11.3928 11.3928 11.8822 11.8823 12.2102 12.2102 13.1495 13.1495 14.0224 14.0224 14.0273 14.1257 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 ( 3804 PWs) bands (ev): -37.5214 -37.5214 -37.4936 -37.4936 -37.4655 -37.4655 -16.5703 -16.5703 -16.5022 -16.5022 -16.4577 -16.4577 -16.1045 -16.1045 -16.0415 -16.0415 -16.0348 -16.0348 -15.9467 -15.9467 -15.9415 -15.9415 -15.8232 -15.8232 -0.4135 -0.4135 -0.3906 -0.3906 1.7208 1.7208 1.7451 1.7451 1.7678 1.7678 2.0103 2.0103 4.8953 4.8953 8.7517 8.7517 9.2489 9.2489 10.2127 10.2127 10.2220 10.2220 10.9263 10.9263 11.2747 11.2747 11.9461 11.9461 12.5890 12.5890 13.3050 13.3050 13.9014 13.9017 14.1767 14.1770 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 ( 3820 PWs) bands (ev): -37.5398 -37.5398 -37.4727 -37.4727 -37.4683 -37.4683 -16.5718 -16.5718 -16.5628 -16.5628 -16.4259 -16.4259 -16.0843 -16.0843 -16.0796 -16.0796 -16.0365 -16.0365 -16.0049 -16.0049 -15.8379 -15.8379 -15.7980 -15.7980 -0.4194 -0.4194 -0.4124 -0.4124 1.6035 1.6035 1.7108 1.7108 1.7274 1.7274 1.7441 1.7441 4.6565 4.6565 9.5215 9.5215 10.0865 10.0865 10.3016 10.3016 10.7761 10.7761 11.3092 11.3092 11.4357 11.4357 11.9574 11.9574 12.0061 12.0061 13.3568 13.3568 13.6273 13.6273 13.7440 13.7440 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 ( 3817 PWs) bands (ev): -37.5276 -37.5276 -37.4837 -37.4837 -37.4692 -37.4692 -16.5660 -16.5660 -16.5367 -16.5367 -16.4441 -16.4441 -16.0951 -16.0951 -16.0723 -16.0723 -16.0207 -16.0207 -15.9917 -15.9917 -15.8831 -15.8831 -15.8093 -15.8093 -0.4124 -0.4124 -0.3985 -0.3985 1.7171 1.7171 1.7286 1.7286 1.7540 1.7540 1.9761 1.9761 4.9015 4.9015 8.8032 8.8032 9.6407 9.6407 10.0440 10.0440 10.1251 10.1251 10.9688 10.9688 11.2707 11.2707 12.1777 12.1777 12.3725 12.3725 13.3232 13.3233 13.5647 13.5647 14.0667 14.0668 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 ( 3808 PWs) bands (ev): -37.5176 -37.5176 -37.4935 -37.4935 -37.4692 -37.4692 -16.5641 -16.5641 -16.5124 -16.5124 -16.4640 -16.4640 -16.1023 -16.1023 -16.0668 -16.0668 -16.0140 -16.0140 -15.9703 -15.9703 -15.9159 -15.9159 -15.8178 -15.8178 -0.4092 -0.4092 -0.3914 -0.3914 1.7273 1.7273 1.7324 1.7324 1.7709 1.7709 2.1692 2.1692 5.0203 5.0203 8.6870 8.6870 8.9178 8.9178 9.9869 9.9869 10.0351 10.0351 10.8372 10.8372 11.2063 11.2063 12.2490 12.2490 12.6862 12.6862 13.3156 13.3156 13.5567 13.5567 14.1854 14.1857 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 ( 3820 PWs) bands (ev): -37.5170 -37.5170 -37.4865 -37.4865 -37.4769 -37.4769 -16.5485 -16.5485 -16.5425 -16.5425 -16.4651 -16.4651 -16.0952 -16.0952 -16.0796 -16.0796 -16.0285 -16.0285 -15.9628 -15.9628 -15.9076 -15.9076 -15.8018 -15.8018 -0.4042 -0.4042 -0.3953 -0.3953 1.7110 1.7110 1.7423 1.7423 1.7746 1.7746 2.3116 2.3116 5.1781 5.1781 8.3236 8.3236 8.8335 8.8335 9.8665 9.8665 10.0111 10.0111 10.6338 10.6338 11.1475 11.1475 12.6362 12.6362 12.7213 12.7213 13.2700 13.2700 13.3539 13.3539 14.2939 14.2943 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 ( 3800 PWs) bands (ev): -37.5074 -37.5074 -37.4934 -37.4934 -37.4794 -37.4794 -16.5489 -16.5489 -16.5284 -16.5284 -16.4838 -16.4838 -16.1005 -16.1005 -16.0751 -16.0751 -16.0293 -16.0293 -15.9519 -15.9519 -15.9198 -15.9198 -15.7996 -15.7996 -0.4010 -0.4010 -0.3927 -0.3927 1.7094 1.7094 1.7473 1.7473 1.7876 1.7876 2.5043 2.5043 5.3376 5.3376 8.1572 8.1572 8.2784 8.2784 9.7651 9.7651 10.0323 10.0323 10.5419 10.5419 11.1174 11.1174 12.8145 12.8145 12.9984 12.9984 13.2285 13.2286 13.2446 13.2447 14.0382 14.0384 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 ( 3836 PWs) bands (ev): -37.4934 -37.4934 -37.4933 -37.4933 -37.4933 -37.4933 -16.5458 -16.5458 -16.5216 -16.5216 -16.5044 -16.5044 -16.1038 -16.1038 -16.0659 -16.0659 -16.0424 -16.0424 -15.9379 -15.9379 -15.9317 -15.9317 -15.7895 -15.7895 -0.3977 -0.3977 -0.3930 -0.3930 1.7025 1.7025 1.7528 1.7528 1.7987 1.7987 2.6942 2.6942 5.5562 5.5562 7.7928 7.7928 7.9082 7.9082 9.6563 9.6563 10.1325 10.1325 10.4754 10.4754 11.0981 11.0981 13.1198 13.1198 13.1291 13.1291 13.1935 13.1935 13.2073 13.2073 14.0039 14.0039 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 ( 3809 PWs) bands (ev): -37.5354 -37.5354 -37.4726 -37.4726 -37.4726 -37.4726 -16.5687 -16.5687 -16.5579 -16.5579 -16.4323 -16.4323 -16.0965 -16.0965 -16.0630 -16.0630 -16.0412 -16.0412 -15.9988 -15.9988 -15.8534 -15.8534 -15.7972 -15.7972 -0.4162 -0.4162 -0.4074 -0.4074 1.6865 1.6865 1.7187 1.7187 1.7345 1.7345 1.8141 1.8141 4.7702 4.7702 9.4887 9.4887 9.5910 9.5910 10.0931 10.0931 10.5674 10.5674 11.1487 11.1487 11.2839 11.2839 12.1204 12.1204 12.1508 12.1508 13.3861 13.3861 13.7160 13.7161 13.8905 13.8905 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 ( 3819 PWs) bands (ev): -37.5240 -37.5240 -37.4839 -37.4839 -37.4725 -37.4725 -16.5639 -16.5639 -16.5400 -16.5400 -16.4533 -16.4533 -16.1081 -16.1081 -16.0628 -16.0628 -16.0251 -16.0251 -15.9865 -15.9865 -15.8788 -15.8788 -15.8055 -15.8055 -0.4100 -0.4100 -0.3974 -0.3974 1.7186 1.7186 1.7323 1.7323 1.7576 1.7576 2.1217 2.1217 5.0108 5.0108 8.7569 8.7569 9.3791 9.3791 9.5627 9.5627 10.1971 10.1971 10.8739 10.8739 11.1481 11.1481 12.3717 12.3717 12.4684 12.4684 13.4655 13.4655 13.5600 13.5603 14.1307 14.1308 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 ( 3810 PWs) bands (ev): -37.5144 -37.5144 -37.4935 -37.4935 -37.4725 -37.4725 -16.5621 -16.5621 -16.5209 -16.5209 -16.4739 -16.4739 -16.1138 -16.1138 -16.0665 -16.0665 -16.0064 -16.0064 -15.9843 -15.9843 -15.8893 -15.8893 -15.8140 -15.8140 -0.4069 -0.4069 -0.3923 -0.3923 1.7219 1.7219 1.7392 1.7392 1.7712 1.7712 2.3144 2.3144 5.1290 5.1290 8.6268 8.6268 8.7498 8.7498 9.5505 9.5505 10.0490 10.0490 10.7792 10.7792 11.1174 11.1174 12.4809 12.4809 12.7491 12.7491 13.3717 13.3717 13.5532 13.5534 13.9700 13.9704 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 ( 3824 PWs) bands (ev): -37.5143 -37.5143 -37.4864 -37.4864 -37.4794 -37.4794 -16.5570 -16.5570 -16.5433 -16.5433 -16.4787 -16.4787 -16.1240 -16.1240 -16.0650 -16.0650 -16.0205 -16.0205 -15.9713 -15.9713 -15.8748 -15.8748 -15.7994 -15.7994 -0.4050 -0.4050 -0.3953 -0.3953 1.7106 1.7106 1.7461 1.7461 1.7730 1.7730 2.4481 2.4481 5.2567 5.2567 8.3740 8.3740 8.7139 8.7139 9.3017 9.3017 10.1463 10.1463 10.6224 10.6224 11.0310 11.0310 12.7317 12.7318 12.7526 12.7527 13.4650 13.4651 13.4955 13.4956 14.0885 14.0886 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 ( 3810 PWs) bands (ev): -37.5054 -37.5054 -37.4933 -37.4933 -37.4812 -37.4812 -16.5545 -16.5545 -16.5364 -16.5364 -16.4993 -16.4993 -16.1307 -16.1307 -16.0700 -16.0700 -16.0105 -16.0105 -15.9674 -15.9674 -15.8722 -15.8722 -15.7978 -15.7978 -0.4023 -0.4023 -0.3945 -0.3945 1.7065 1.7065 1.7523 1.7523 1.7824 1.7824 2.6379 2.6379 5.3933 5.3933 8.1587 8.1587 8.2955 8.2955 9.2712 9.2712 10.0731 10.0731 10.5636 10.5636 11.0282 11.0282 12.9189 12.9189 12.9951 12.9951 13.3509 13.3509 13.4150 13.4151 13.7986 13.7986 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 ( 3844 PWs) bands (ev): -37.4933 -37.4933 -37.4933 -37.4933 -37.4933 -37.4933 -16.5487 -16.5487 -16.5380 -16.5380 -16.5204 -16.5204 -16.1381 -16.1381 -16.0730 -16.0730 -16.0070 -16.0070 -15.9601 -15.9601 -15.8706 -15.8706 -15.7873 -15.7873 -0.3997 -0.3997 -0.3963 -0.3963 1.6986 1.6986 1.7577 1.7577 1.7903 1.7903 2.8243 2.8243 5.5631 5.5631 7.8638 7.8638 7.9545 7.9545 9.2381 9.2381 10.1030 10.1030 10.5115 10.5115 11.0318 11.0318 13.1402 13.1402 13.1438 13.1438 13.3422 13.3422 13.3484 13.3484 13.7893 13.7893 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 ( 3782 PWs) bands (ev): -37.5072 -37.5072 -37.4863 -37.4863 -37.4863 -37.4863 -16.5666 -16.5666 -16.5473 -16.5473 -16.5102 -16.5102 -16.1518 -16.1518 -16.0729 -16.0729 -15.9941 -15.9941 -15.9659 -15.9659 -15.8358 -15.8358 -15.7937 -15.7937 -0.4051 -0.4051 -0.3969 -0.3969 1.7002 1.7002 1.7573 1.7573 1.7758 1.7758 2.7617 2.7617 5.4253 5.4253 8.4160 8.4160 8.4680 8.4680 8.4988 8.4988 10.1512 10.1512 10.6706 10.6706 10.8392 10.8392 12.9441 12.9441 12.9518 12.9519 13.5737 13.5737 13.6445 13.6445 13.6587 13.6588 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 ( 3818 PWs) bands (ev): -37.5002 -37.5002 -37.4932 -37.4932 -37.4862 -37.4862 -16.5674 -16.5674 -16.5482 -16.5482 -16.5310 -16.5310 -16.1628 -16.1628 -16.0772 -16.0772 -15.9800 -15.9800 -15.9632 -15.9632 -15.8206 -15.8206 -15.7911 -15.7911 -0.4043 -0.4043 -0.3990 -0.3990 1.6926 1.6926 1.7635 1.7635 1.7783 1.7783 2.9458 2.9458 5.5145 5.5145 8.0633 8.0633 8.3292 8.3292 8.4885 8.4885 10.1031 10.1031 10.6606 10.6606 10.8834 10.8834 13.1101 13.1101 13.1413 13.1413 13.4469 13.4469 13.4580 13.4580 13.4805 13.4805 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 ( 3800 PWs) bands (ev): -37.4932 -37.4932 -37.4932 -37.4932 -37.4932 -37.4932 -16.5731 -16.5731 -16.5545 -16.5545 -16.5464 -16.5464 -16.1748 -16.1748 -16.0798 -16.0798 -15.9681 -15.9681 -15.9578 -15.9578 -15.8057 -15.8057 -15.7823 -15.7823 -0.4038 -0.4038 -0.4028 -0.4028 1.6833 1.6833 1.7689 1.7689 1.7787 1.7787 3.1272 3.1272 5.5813 5.5813 7.9834 7.9834 8.0217 8.0217 8.4369 8.4369 10.1115 10.1115 10.7089 10.7089 10.9147 10.9147 13.2346 13.2346 13.2441 13.2441 13.3604 13.3606 13.3805 13.3807 13.4145 13.4146 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 ( 3840 PWs) bands (ev): -37.4931 -37.4931 -37.4931 -37.4931 -37.4931 -37.4931 -16.5909 -16.5909 -16.5577 -16.5577 -16.5577 -16.5577 -16.1882 -16.1882 -16.0815 -16.0815 -15.9541 -15.9541 -15.9541 -15.9541 -15.7796 -15.7796 -15.7796 -15.7796 -0.4062 -0.4062 -0.4062 -0.4062 1.6727 1.6727 1.7747 1.7747 1.7747 1.7747 3.3070 3.3070 5.5927 5.5927 8.0290 8.0290 8.0290 8.0290 8.0490 8.0490 10.1366 10.1366 10.8939 10.8939 10.8939 10.8939 13.2247 13.2247 13.2247 13.2247 13.2677 13.2677 13.2916 13.2916 13.2920 13.2930 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 11.6858 ev ! total energy = -422.80397210 Ry Harris-Foulkes estimate = -422.80397210 Ry estimated scf accuracy < 1.8E-10 Ry The total energy is the sum of the following terms: one-electron contribution = -107.70325722 Ry hartree contribution = 77.71385898 Ry xc contribution = -89.48988521 Ry ewald contribution = -303.32465639 Ry smearing contrib. (-TS) = -0.00003226 Ry convergence has been achieved in 18 iterations Writing output data file Sc3TlC.save init_run : 1.18s CPU 1.46s WALL ( 1 calls) electrons : 49.94s CPU 51.86s WALL ( 1 calls) Called by init_run: wfcinit : 0.88s CPU 0.90s WALL ( 1 calls) potinit : 0.02s CPU 0.02s WALL ( 1 calls) Called by electrons: c_bands : 41.04s CPU 42.61s WALL ( 18 calls) sum_band : 7.19s CPU 7.27s WALL ( 18 calls) v_of_rho : 0.08s CPU 0.09s WALL ( 19 calls) v_h : 0.00s CPU 0.01s WALL ( 19 calls) v_xc : 0.08s CPU 0.08s WALL ( 19 calls) newd : 1.60s CPU 1.62s WALL ( 19 calls) mix_rho : 0.06s CPU 0.06s WALL ( 18 calls) Called by c_bands: init_us_2 : 0.09s CPU 0.11s WALL ( 740 calls) cegterg : 39.36s CPU 39.94s WALL ( 360 calls) Called by sum_band: sum_band:bec : 1.57s CPU 1.59s WALL ( 360 calls) addusdens : 1.12s CPU 1.12s WALL ( 18 calls) Called by *egterg: h_psi : 22.22s CPU 22.63s WALL ( 1915 calls) s_psi : 1.53s CPU 1.55s WALL ( 1915 calls) g_psi : 0.04s CPU 0.05s WALL ( 1535 calls) cdiaghg : 12.69s CPU 12.97s WALL ( 1895 calls) cegterg:over : 1.22s CPU 1.12s WALL ( 1535 calls) cegterg:upda : 1.15s CPU 1.11s WALL ( 1535 calls) cegterg:last : 0.27s CPU 0.33s WALL ( 360 calls) cdiaghg:chol : 0.71s CPU 0.75s WALL ( 1895 calls) cdiaghg:inve : 0.48s CPU 0.47s WALL ( 1895 calls) cdiaghg:para : 0.73s CPU 0.78s WALL ( 3790 calls) Called by h_psi: h_psi:vloc : 18.75s CPU 19.13s WALL ( 1915 calls) h_psi:vnl : 3.40s CPU 3.44s WALL ( 1915 calls) add_vuspsi : 1.82s CPU 1.83s WALL ( 1915 calls) General routines calbec : 2.05s CPU 2.10s WALL ( 2275 calls) fft : 0.17s CPU 0.17s WALL ( 573 calls) ffts : 0.02s CPU 0.02s WALL ( 148 calls) fftw : 20.60s CPU 21.01s WALL ( 270784 calls) interpolate : 0.07s CPU 0.07s WALL ( 148 calls) Parallel routines fft_scatter : 7.56s CPU 7.94s WALL ( 271505 calls) PWSCF : 54.19s CPU 59.14s WALL This run was terminated on: 17:32:32 5Jan2017 =------------------------------------------------------------------------------= JOB DONE. =------------------------------------------------------------------------------=