Program PWSCF v.5.3.0 (svn rev. 11974) starts on 30Jan2017 at 11:17:59 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 I.rel-pbe-n-rrkjus_psl.1.0.0.UPF: wavefunction(s) 5S 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 50 29 8 1604 705 114 Max 51 30 9 1610 718 119 Sum 1801 1049 317 57873 25677 4169 bravais-lattice index = 14 lattice parameter (alat) = 8.3904 a.u. unit-cell volume = 590.6707 (a.u.)^3 number of atoms/cell = 5 number of atomic types = 3 number of electrons = 38.00 number of Kohn-Sham states= 46 kinetic-energy cutoff = 47.0000 Ry charge density cutoff = 324.0000 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)= 8.390383 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 O read from file: /users/gautes/Pseudo/O.rel-pbe-n-rrkjus_psl.1.0.0.UPF MD5 check sum: e551570ea340e0688630c94d366e26e3 Pseudo is Ultrasoft + core correction, Zval = 6.0 Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9656 Using radial grid of 1095 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. # 2 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. # 3 for I read from file: /users/gautes/Pseudo/I.rel-pbe-n-rrkjus_psl.1.0.0.UPF MD5 check sum: 7c65668ffc3f6431347fa26e98076fd5 Pseudo is Ultrasoft + core correction, Zval = 7.0 Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9656 Using radial grid of 1247 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 O 6.00 15.99940 O( 1.00) Tl 13.00 204.38330 Tl( 1.00) I 7.00 126.90450 I( 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: 57873 G-vectors FFT dimensions: ( 50, 50, 50) Smooth grid: 25677 G-vectors FFT dimensions: ( 40, 40, 40) Largest allocated arrays est. size (Mb) dimensions Kohn-Sham Wavefunctions 0.14 Mb ( 196, 46) NL pseudopotentials 0.16 Mb ( 98, 110) Each V/rho on FFT grid 0.08 Mb ( 5000) Each G-vector array 0.01 Mb ( 1610) G-vector shells 0.00 Mb ( 374) Largest temporary arrays est. size (Mb) dimensions Auxiliary wavefunctions 0.55 Mb ( 196, 184) Each subspace H/S matrix 0.03 Mb ( 46, 46) Each matrix 0.15 Mb ( 110, 2, 46) Arrays for rho mixing 0.61 Mb ( 5000, 8) Check: negative/imaginary core charge= -0.000002 0.000000 Initial potential from superposition of free atoms starting charge 37.99793, renormalised to 38.00000 Starting wfc are 50 randomized atomic wfcs total cpu time spent up to now is 3.6 secs per-process dynamical memory: 43.5 Mb Self-consistent Calculation iteration # 1 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.00E-02, avg # of iterations = 2.0 total cpu time spent up to now is 5.0 secs total energy = -245.36701426 Ry Harris-Foulkes estimate = -247.12292294 Ry estimated scf accuracy < 2.23632469 Ry iteration # 2 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 5.89E-03, avg # of iterations = 4.0 total cpu time spent up to now is 7.1 secs total energy = -245.59358874 Ry Harris-Foulkes estimate = -248.27967003 Ry estimated scf accuracy < 6.91993578 Ry iteration # 3 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 5.89E-03, avg # of iterations = 3.8 total cpu time spent up to now is 9.1 secs total energy = -246.69507939 Ry Harris-Foulkes estimate = -246.70064842 Ry estimated scf accuracy < 0.01469105 Ry iteration # 4 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.87E-05, avg # of iterations = 4.3 total cpu time spent up to now is 11.3 secs total energy = -246.70745375 Ry Harris-Foulkes estimate = -246.70810761 Ry estimated scf accuracy < 0.00239575 Ry iteration # 5 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 6.30E-06, avg # of iterations = 2.3 total cpu time spent up to now is 12.8 secs total energy = -246.70777047 Ry Harris-Foulkes estimate = -246.70783149 Ry estimated scf accuracy < 0.00010572 Ry iteration # 6 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.78E-07, avg # of iterations = 4.1 total cpu time spent up to now is 15.1 secs total energy = -246.70783398 Ry Harris-Foulkes estimate = -246.70783622 Ry estimated scf accuracy < 0.00001661 Ry iteration # 7 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 4.37E-08, avg # of iterations = 2.0 total cpu time spent up to now is 16.5 secs total energy = -246.70783512 Ry Harris-Foulkes estimate = -246.70783571 Ry estimated scf accuracy < 0.00000139 Ry iteration # 8 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.67E-09, avg # of iterations = 4.0 total cpu time spent up to now is 18.6 secs total energy = -246.70783625 Ry Harris-Foulkes estimate = -246.70783675 Ry estimated scf accuracy < 0.00000162 Ry iteration # 9 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.67E-09, avg # of iterations = 1.0 total cpu time spent up to now is 19.9 secs total energy = -246.70783621 Ry Harris-Foulkes estimate = -246.70783635 Ry estimated scf accuracy < 0.00000030 Ry iteration # 10 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 8.02E-10, avg # of iterations = 3.6 total cpu time spent up to now is 21.8 secs total energy = -246.70783640 Ry Harris-Foulkes estimate = -246.70783644 Ry estimated scf accuracy < 0.00000015 Ry iteration # 11 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 4.00E-10, avg # of iterations = 1.0 total cpu time spent up to now is 23.1 secs total energy = -246.70783639 Ry Harris-Foulkes estimate = -246.70783640 Ry estimated scf accuracy < 0.00000005 Ry iteration # 12 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.21E-10, avg # of iterations = 3.2 total cpu time spent up to now is 24.9 secs End of self-consistent calculation k = 0.0000 0.0000 0.0000 ( 3191 PWs) bands (ev): -12.7214 -12.7214 -10.2766 -10.2766 -10.2766 -10.2766 -4.3629 -4.3629 -4.2166 -4.2166 -4.2166 -4.2166 -2.0401 -2.0401 -2.0401 -2.0401 -2.0202 -2.0202 -1.2891 -1.2891 -0.7180 -0.7180 -0.7180 -0.7180 2.8867 2.8867 4.5420 4.5420 4.6463 4.6463 4.6463 4.6463 4.8934 4.8934 4.8934 4.8934 4.9098 4.9098 10.9150 10.9150 11.8047 11.8047 11.8047 11.8047 12.1419 12.1419 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.0000 0.1667 ( 3206 PWs) bands (ev): -12.6224 -12.6224 -10.3885 -10.3885 -10.2737 -10.2737 -4.8563 -4.8563 -4.2212 -4.2212 -4.2192 -4.2192 -2.0555 -2.0555 -2.0462 -2.0462 -2.0345 -2.0345 -1.0996 -1.0996 -0.6534 -0.6534 0.0511 0.0511 2.7259 2.7259 4.5385 4.5385 4.6098 4.6098 4.8636 4.8636 4.8730 4.8730 4.8840 4.8840 5.0023 5.0023 10.4036 10.4036 11.3430 11.3430 11.6144 11.6144 11.6780 11.6780 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.0000 0.3333 ( 3214 PWs) bands (ev): -12.3789 -12.3789 -10.6668 -10.6668 -10.2677 -10.2677 -5.4978 -5.4978 -4.2304 -4.2304 -4.2246 -4.2246 -2.0984 -2.0984 -2.0546 -2.0546 -2.0469 -2.0469 -0.9447 -0.9447 -0.5237 -0.5237 1.3086 1.3086 3.1237 3.1237 4.4014 4.4014 4.4624 4.4624 4.8376 4.8376 4.8746 4.8746 4.8982 4.8982 5.5998 5.5998 8.6841 8.6841 10.4477 10.4477 10.9830 10.9830 11.4616 11.4616 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.0000-0.5000 ( 3218 PWs) bands (ev): -12.2162 -12.2162 -10.8514 -10.8514 -10.2647 -10.2647 -5.7345 -5.7345 -4.2350 -4.2350 -4.2273 -4.2273 -2.1193 -2.1193 -2.0572 -2.0572 -2.0518 -2.0518 -0.8786 -0.8786 -0.4579 -0.4579 1.5166 1.5166 4.3120 4.3120 4.3712 4.3712 4.7117 4.7117 4.8178 4.8178 4.8981 4.8981 4.9233 4.9233 5.1232 5.1232 7.6315 7.6315 9.8057 9.8057 10.8750 10.8750 11.3702 11.3702 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.1667 0.1667 ( 3207 PWs) bands (ev): -12.5215 -12.5215 -10.4275 -10.4275 -10.3343 -10.3343 -5.3019 -5.3019 -4.2257 -4.2257 -4.2162 -4.2162 -2.0637 -2.0637 -2.0419 -2.0419 -2.0378 -2.0378 -0.8978 -0.8978 -0.2231 -0.2231 0.3530 0.3530 2.6262 2.6262 4.5339 4.5339 4.6011 4.6011 4.6578 4.6578 4.8161 4.8161 5.0019 5.0019 5.3096 5.3096 10.0787 10.0787 10.7890 10.7890 11.3702 11.3702 11.4027 11.4027 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.1667 0.3333 ( 3219 PWs) bands (ev): -12.2716 -12.2716 -10.6663 -10.6663 -10.3526 -10.3526 -5.9204 -5.9204 -4.2313 -4.2313 -4.2173 -4.2173 -2.0854 -2.0854 -2.0483 -2.0483 -2.0382 -2.0382 -0.7584 -0.7584 0.0758 0.0758 1.3766 1.3766 3.0369 3.0369 4.3523 4.3523 4.4851 4.4851 4.6750 4.6750 4.8051 4.8051 5.0670 5.0670 5.7320 5.7320 8.5355 8.5355 10.1756 10.1756 10.7077 10.7077 11.1655 11.1655 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.1667-0.5000 ( 3220 PWs) bands (ev): -12.1018 -12.1018 -10.8456 -10.8456 -10.3518 -10.3518 -6.1565 -6.1565 -4.2336 -4.2336 -4.2189 -4.2189 -2.0966 -2.0966 -2.0530 -2.0530 -2.0369 -2.0369 -0.7011 -0.7011 0.1625 0.1625 1.5546 1.5546 3.9964 3.9964 4.4017 4.4017 4.5564 4.5564 4.8302 4.8302 4.9425 4.9425 5.0324 5.0324 5.3067 5.3067 7.4459 7.4459 9.8893 9.8893 10.4289 10.4289 11.0730 11.0730 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.3333 0.3333 ( 3203 PWs) bands (ev): -11.9990 -11.9990 -10.7024 -10.7024 -10.5521 -10.5521 -6.5481 -6.5481 -4.2328 -4.2328 -4.2085 -4.2085 -2.0760 -2.0760 -2.0532 -2.0532 -2.0174 -2.0174 -0.6646 -0.6646 1.3782 1.3782 1.5704 1.5704 3.0949 3.0949 4.2569 4.2569 4.5645 4.5645 4.5720 4.5720 4.6617 4.6617 5.3235 5.3235 5.8680 5.8680 8.0087 8.0087 8.7631 8.7631 10.6595 10.6595 10.8845 10.8845 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 0.9999 0.9999 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.3333-0.5000 ( 3230 PWs) bands (ev): -11.8016 -11.8016 -10.8342 -10.8342 -10.6046 -10.6046 -6.7981 -6.7981 -4.2334 -4.2334 -4.2050 -4.2050 -2.0729 -2.0729 -2.0566 -2.0566 -2.0082 -2.0082 -0.6293 -0.6293 1.6391 1.6391 1.8229 1.8229 3.5435 3.5435 4.0967 4.0967 4.5251 4.5251 4.6701 4.6701 5.2483 5.2483 5.3739 5.3739 5.5781 5.5781 6.9894 6.9894 8.3947 8.3947 10.5750 10.5750 10.7941 10.7941 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000-0.5000-0.5000 ( 3216 PWs) bands (ev): -11.5611 -11.5611 -10.8444 -10.8444 -10.8105 -10.8105 -7.0577 -7.0577 -4.2337 -4.2337 -4.1988 -4.1988 -2.0681 -2.0681 -2.0549 -2.0549 -1.9951 -1.9951 -0.6052 -0.6052 1.7124 1.7124 3.2398 3.2398 3.2873 3.2873 3.4250 3.4250 4.5818 4.5818 4.5961 4.5961 5.5782 5.5782 5.7175 5.7175 6.0077 6.0077 6.4058 6.4058 7.0836 7.0836 10.6476 10.6476 10.6925 10.6925 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 0.3857 0.3857 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1667 0.1667 0.1667 ( 3188 PWs) bands (ev): -12.4189 -12.4189 -10.4300 -10.4300 -10.4195 -10.4195 -5.7213 -5.7213 -4.2254 -4.2254 -4.2157 -4.2157 -2.0535 -2.0535 -2.0531 -2.0531 -2.0323 -2.0323 -0.4466 -0.4466 -0.0263 -0.0263 0.5928 0.5928 2.5911 2.5911 4.2875 4.2875 4.3349 4.3349 4.9184 4.9184 4.9375 4.9375 5.0546 5.0546 5.4383 5.4383 9.8095 9.8095 10.5704 10.5704 10.6497 10.6497 11.2963 11.2963 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1667 0.1667 0.3333 ( 3209 PWs) bands (ev): -12.1627 -12.1627 -10.6659 -10.6659 -10.4192 -10.4192 -6.3349 -6.3349 -4.2276 -4.2276 -4.2146 -4.2146 -2.0683 -2.0683 -2.0495 -2.0495 -2.0298 -2.0298 -0.1995 -0.1995 0.2964 0.2964 1.4533 1.4533 3.0634 3.0634 3.9839 3.9839 4.2799 4.2799 4.8543 4.8543 4.9969 4.9969 5.1384 5.1384 5.7348 5.7348 8.3851 8.3851 9.9601 9.9601 10.2798 10.2798 10.9242 10.9242 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1667 0.1667-0.5000 ( 3232 PWs) bands (ev): -11.9856 -11.9856 -10.8407 -10.8407 -10.4166 -10.4166 -6.5764 -6.5764 -4.2281 -4.2281 -4.2151 -4.2151 -2.0739 -2.0739 -2.0518 -2.0518 -2.0277 -2.0277 -0.1270 -0.1270 0.3885 0.3885 1.6212 1.6212 3.8431 3.8431 4.2725 4.2725 4.3678 4.3678 4.8750 4.8750 5.0206 5.0206 5.1647 5.1647 5.3610 5.3610 7.2535 7.2535 9.8218 9.8218 10.1157 10.1157 10.7531 10.7531 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1667 0.3333 0.3333 ( 3215 PWs) bands (ev): -11.8845 -11.8845 -10.7006 -10.7006 -10.5825 -10.5825 -6.9810 -6.9810 -4.2249 -4.2249 -4.2070 -4.2070 -2.0587 -2.0587 -2.0455 -2.0455 -2.0155 -2.0155 0.0706 0.0706 1.4475 1.4475 1.6676 1.6676 3.2134 3.2134 3.8904 3.8904 3.9630 3.9630 4.9456 4.9456 5.0346 5.0346 5.3308 5.3308 5.6849 5.6849 7.8521 7.8521 8.6072 8.6072 10.0320 10.0320 10.8034 10.8034 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1667 0.3333-0.5000 ( 3220 PWs) bands (ev): -11.6793 -11.6793 -10.8314 -10.8314 -10.6207 -10.6207 -7.2474 -7.2474 -4.2240 -4.2240 -4.2033 -4.2033 -2.0539 -2.0539 -2.0473 -2.0473 -2.0074 -2.0074 0.1275 0.1275 1.7663 1.7663 1.8884 1.8884 3.4618 3.4618 3.8323 3.8323 4.5245 4.5245 4.8180 4.8180 5.2601 5.2601 5.3384 5.3384 5.4324 5.4324 6.7961 6.7961 8.2333 8.2333 9.9824 9.9824 10.7860 10.7860 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1667-0.5000-0.5000 ( 3200 PWs) bands (ev): -11.4266 -11.4266 -10.8424 -10.8424 -10.8086 -10.8086 -7.5301 -7.5301 -4.2229 -4.2229 -4.1969 -4.1969 -2.0486 -2.0486 -2.0454 -2.0454 -1.9952 -1.9952 0.1738 0.1738 1.8828 1.8828 3.2069 3.2069 3.2895 3.2895 3.3019 3.3019 4.6159 4.6159 4.7304 4.7304 5.2903 5.2903 5.5732 5.5732 5.9531 5.9531 6.2838 6.2838 6.8782 6.8782 9.9262 9.9262 10.8510 10.8510 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 0.9719 0.9719 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3333 0.3333 0.3333 ( 3235 PWs) bands (ev): -11.5891 -11.5891 -10.7087 -10.7087 -10.6818 -10.6818 -7.7125 -7.7125 -4.2120 -4.2120 -4.2020 -4.2020 -2.0407 -2.0407 -2.0264 -2.0264 -2.0081 -2.0081 1.3999 1.3999 1.7301 1.7301 1.9294 1.9294 3.4194 3.4194 3.4848 3.4848 3.6860 3.6860 5.1849 5.1849 5.2219 5.2219 5.2298 5.2298 5.3839 5.3839 7.3746 7.3746 7.9859 7.9859 8.8443 8.8443 10.9437 10.9437 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3333 0.3333-0.5000 ( 3218 PWs) bands (ev): -11.3585 -11.3585 -10.8262 -10.8262 -10.6914 -10.6914 -8.0406 -8.0406 -4.2071 -4.2071 -4.1979 -4.1979 -2.0337 -2.0337 -2.0192 -2.0192 -2.0013 -2.0013 1.6089 1.6089 2.1197 2.1197 2.2086 2.2086 3.2494 3.2494 3.4284 3.4284 4.4800 4.4800 4.9424 4.9424 5.1073 5.1073 5.2597 5.2597 5.4624 5.4624 6.3612 6.3612 7.5907 7.5907 8.6083 8.6083 11.0789 11.0789 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3333-0.5000-0.5000 ( 3208 PWs) bands (ev): -11.0786 -11.0786 -10.8375 -10.8375 -10.8050 -10.8050 -8.4193 -8.4193 -4.2013 -4.2013 -4.1926 -4.1926 -2.0255 -2.0255 -2.0096 -2.0096 -1.9925 -1.9925 1.9234 1.9234 2.3868 2.3868 3.0807 3.0807 3.1111 3.1111 3.2939 3.2939 4.3290 4.3290 4.7284 4.7284 5.1224 5.1224 5.5625 5.5625 5.6761 5.6761 6.0856 6.0856 6.3629 6.3629 8.2502 8.2502 11.2366 11.2366 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 0.0020 0.0020 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.5000-0.5000-0.5000 ( 3184 PWs) bands (ev): -10.8538 -10.8538 -10.8032 -10.8032 -10.8032 -10.8032 -8.9028 -8.9028 -4.1904 -4.1904 -4.1904 -4.1904 -2.0158 -2.0158 -1.9901 -1.9901 -1.9901 -1.9901 2.9413 2.9413 3.0506 3.0506 3.0506 3.0506 3.2961 3.2961 3.2961 3.2961 3.4955 3.4955 4.5774 4.5774 5.5467 5.5467 5.5651 5.5651 5.5651 5.5651 5.8571 5.8571 5.8571 5.8571 7.2428 7.2428 11.4165 11.4165 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 0.0000 0.0000 0.0000 0.0000 the Fermi energy is 6.0013 ev ! total energy = -246.70783640 Ry Harris-Foulkes estimate = -246.70783640 Ry estimated scf accuracy < 5.3E-10 Ry The total energy is the sum of the following terms: one-electron contribution = -49.28421777 Ry hartree contribution = 50.39768032 Ry xc contribution = -69.81617735 Ry ewald contribution = -178.00509508 Ry smearing contrib. (-TS) = -0.00002652 Ry convergence has been achieved in 12 iterations Writing output data file TlIO3.save init_run : 0.70s CPU 0.77s WALL ( 1 calls) electrons : 20.87s CPU 21.37s WALL ( 1 calls) Called by init_run: wfcinit : 0.46s CPU 0.48s WALL ( 1 calls) potinit : 0.02s CPU 0.02s WALL ( 1 calls) Called by electrons: c_bands : 16.90s CPU 17.30s WALL ( 12 calls) sum_band : 3.20s CPU 3.24s WALL ( 12 calls) v_of_rho : 0.04s CPU 0.05s WALL ( 13 calls) v_h : 0.00s CPU 0.00s WALL ( 13 calls) v_xc : 0.04s CPU 0.04s WALL ( 13 calls) newd : 0.70s CPU 0.72s WALL ( 13 calls) mix_rho : 0.04s CPU 0.03s WALL ( 12 calls) Called by c_bands: init_us_2 : 0.06s CPU 0.04s WALL ( 500 calls) cegterg : 16.29s CPU 16.62s WALL ( 240 calls) Called by sum_band: sum_band:bec : 0.52s CPU 0.55s WALL ( 240 calls) addusdens : 0.53s CPU 0.53s WALL ( 12 calls) Called by *egterg: h_psi : 10.64s CPU 10.79s WALL ( 968 calls) s_psi : 0.48s CPU 0.48s WALL ( 968 calls) g_psi : 0.00s CPU 0.02s WALL ( 708 calls) cdiaghg : 4.28s CPU 4.43s WALL ( 948 calls) cegterg:over : 0.40s CPU 0.42s WALL ( 708 calls) cegterg:upda : 0.39s CPU 0.34s WALL ( 708 calls) cegterg:last : 0.15s CPU 0.13s WALL ( 240 calls) cdiaghg:chol : 0.25s CPU 0.25s WALL ( 948 calls) cdiaghg:inve : 0.15s CPU 0.15s WALL ( 948 calls) cdiaghg:para : 0.20s CPU 0.25s WALL ( 1896 calls) Called by h_psi: h_psi:vloc : 9.47s CPU 9.63s WALL ( 968 calls) h_psi:vnl : 1.16s CPU 1.14s WALL ( 968 calls) add_vuspsi : 0.59s CPU 0.57s WALL ( 968 calls) General routines calbec : 0.76s CPU 0.74s WALL ( 1208 calls) fft : 0.16s CPU 0.12s WALL ( 387 calls) ffts : 0.00s CPU 0.02s WALL ( 100 calls) fftw : 10.54s CPU 10.73s WALL ( 140444 calls) interpolate : 0.04s CPU 0.04s WALL ( 100 calls) Parallel routines fft_scatter : 3.95s CPU 3.94s WALL ( 140931 calls) PWSCF : 24.34s CPU 26.14s WALL This run was terminated on: 11:18:25 30Jan2017 =------------------------------------------------------------------------------= JOB DONE. =------------------------------------------------------------------------------=