Program PWSCF v.5.3.0 (svn rev. 11974) starts on 5Jan2017 at 19:38:47 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 K.rel-pbe-spn-rrkjus_psl.1.0.0.UPF: wavefunction(s) 3S 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 40 23 7 1162 505 85 Max 41 24 8 1167 526 88 Sum 1465 853 261 41923 18613 3119 bravais-lattice index = 14 lattice parameter (alat) = 7.5230 a.u. unit-cell volume = 425.7680 (a.u.)^3 number of atoms/cell = 5 number of atomic types = 3 number of electrons = 40.00 number of Kohn-Sham states= 48 kinetic-energy cutoff = 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)= 7.522999 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 Ta read from file: /users/gautes/Pseudo/Ta.rel-pbe-spn-rrkjus_psl.1.0.0.UPF MD5 check sum: ce7a4fa75595c0f83f911fa846a48acf 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 1273 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 K read from file: /users/gautes/Pseudo/K.rel-pbe-spn-rrkjus_psl.1.0.0.UPF MD5 check sum: 3dd1b7807415f540a701f2a402ca1bb0 Pseudo is Ultrasoft + core correction, Zval = 9.0 Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9656 Using radial grid of 1165 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) Ta 13.00 180.94790 Ta( 1.00) K 9.00 39.09830 K( 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: 41923 G-vectors FFT dimensions: ( 45, 45, 45) Smooth grid: 18613 G-vectors FFT dimensions: ( 36, 36, 36) Largest allocated arrays est. size (Mb) dimensions Kohn-Sham Wavefunctions 0.11 Mb ( 144, 48) NL pseudopotentials 0.12 Mb ( 72, 110) Each V/rho on FFT grid 0.06 Mb ( 4050) Each G-vector array 0.01 Mb ( 1164) G-vector shells 0.00 Mb ( 281) Largest temporary arrays est. size (Mb) dimensions Auxiliary wavefunctions 0.42 Mb ( 144, 192) Each subspace H/S matrix 0.04 Mb ( 48, 48) Each matrix 0.16 Mb ( 110, 2, 48) Arrays for rho mixing 0.49 Mb ( 4050, 8) Check: negative/imaginary core charge= -0.000002 0.000000 Initial potential from superposition of free atoms starting charge 39.98034, renormalised to 40.00000 Starting wfc are 60 randomized atomic wfcs total cpu time spent up to now is 3.2 secs per-process dynamical memory: 37.0 Mb Self-consistent Calculation iteration # 1 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.00E-02, avg # of iterations = 2.8 total cpu time spent up to now is 4.4 secs total energy = -296.05503469 Ry Harris-Foulkes estimate = -297.57423446 Ry estimated scf accuracy < 1.95509963 Ry iteration # 2 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 4.89E-03, avg # of iterations = 4.2 total cpu time spent up to now is 6.2 secs total energy = -295.78183789 Ry Harris-Foulkes estimate = -298.38664957 Ry estimated scf accuracy < 6.91128657 Ry iteration # 3 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 4.89E-03, avg # of iterations = 4.0 total cpu time spent up to now is 7.6 secs total energy = -297.14903270 Ry Harris-Foulkes estimate = -297.18320683 Ry estimated scf accuracy < 0.11273470 Ry iteration # 4 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.82E-04, avg # of iterations = 3.7 total cpu time spent up to now is 9.0 secs total energy = -297.15127103 Ry Harris-Foulkes estimate = -297.17932612 Ry estimated scf accuracy < 0.05099861 Ry iteration # 5 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.27E-04, avg # of iterations = 3.3 total cpu time spent up to now is 10.4 secs total energy = -297.16684900 Ry Harris-Foulkes estimate = -297.16918727 Ry estimated scf accuracy < 0.00653900 Ry iteration # 6 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.63E-05, avg # of iterations = 2.9 total cpu time spent up to now is 11.5 secs total energy = -297.16699558 Ry Harris-Foulkes estimate = -297.16753298 Ry estimated scf accuracy < 0.00080770 Ry iteration # 7 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.02E-06, avg # of iterations = 5.2 total cpu time spent up to now is 13.6 secs total energy = -297.16761327 Ry Harris-Foulkes estimate = -297.16806198 Ry estimated scf accuracy < 0.00131009 Ry iteration # 8 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.02E-06, avg # of iterations = 1.2 total cpu time spent up to now is 14.5 secs total energy = -297.16766532 Ry Harris-Foulkes estimate = -297.16770991 Ry estimated scf accuracy < 0.00022685 Ry iteration # 9 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 5.67E-07, avg # of iterations = 3.9 total cpu time spent up to now is 16.0 secs total energy = -297.16774521 Ry Harris-Foulkes estimate = -297.16774559 Ry estimated scf accuracy < 0.00000233 Ry iteration # 10 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 5.84E-09, avg # of iterations = 3.0 total cpu time spent up to now is 17.3 secs total energy = -297.16774471 Ry Harris-Foulkes estimate = -297.16774549 Ry estimated scf accuracy < 0.00000142 Ry iteration # 11 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.54E-09, avg # of iterations = 3.5 total cpu time spent up to now is 18.7 secs total energy = -297.16774512 Ry Harris-Foulkes estimate = -297.16774519 Ry estimated scf accuracy < 0.00000017 Ry iteration # 12 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 4.17E-10, avg # of iterations = 2.9 total cpu time spent up to now is 19.9 secs total energy = -297.16774516 Ry Harris-Foulkes estimate = -297.16774516 Ry estimated scf accuracy < 0.00000013 Ry iteration # 13 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.35E-10, avg # of iterations = 1.0 total cpu time spent up to now is 20.9 secs total energy = -297.16774513 Ry Harris-Foulkes estimate = -297.16774516 Ry estimated scf accuracy < 0.00000015 Ry iteration # 14 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.35E-10, avg # of iterations = 1.0 total cpu time spent up to now is 21.8 secs total energy = -297.16774513 Ry Harris-Foulkes estimate = -297.16774514 Ry estimated scf accuracy < 0.00000005 Ry iteration # 15 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.19E-10, avg # of iterations = 2.6 total cpu time spent up to now is 23.0 secs total energy = -297.16774513 Ry Harris-Foulkes estimate = -297.16774513 Ry estimated scf accuracy < 0.00000001 Ry iteration # 16 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.69E-11, avg # of iterations = 1.0 total cpu time spent up to now is 23.9 secs total energy = -297.16774513 Ry Harris-Foulkes estimate = -297.16774513 Ry estimated scf accuracy < 0.00000001 Ry iteration # 17 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.57E-11, avg # of iterations = 1.9 total cpu time spent up to now is 24.9 secs End of self-consistent calculation k = 0.0000 0.0000 0.0000 ( 2325 PWs) bands (ev): -58.5122 -58.5122 -31.3911 -31.3911 -22.7256 -22.7256 -22.7256 -22.7256 -18.4266 -18.4266 -8.6750 -8.6750 -7.9764 -7.9764 -7.9764 -7.9764 -2.1580 -2.1580 -1.8903 -1.8903 -1.8903 -1.8903 5.9147 5.9147 6.7045 6.7045 6.7045 6.7045 7.7818 7.7818 7.7818 7.7818 7.7979 7.7979 8.0965 8.0965 8.2689 8.2689 8.2689 8.2689 10.9711 10.9711 10.9711 10.9711 11.3846 11.3846 15.5571 15.5571 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.0000 0.1667 ( 2325 PWs) bands (ev): -58.5120 -58.5120 -31.3937 -31.3937 -22.7501 -22.7501 -22.7243 -22.7243 -18.4191 -18.4191 -8.6065 -8.6065 -7.9705 -7.9705 -7.8192 -7.8192 -2.1386 -2.1386 -1.8810 -1.8810 -1.8626 -1.8626 5.5746 5.5746 6.3711 6.3711 6.6494 6.6494 7.3709 7.3709 7.4265 7.4265 7.5449 7.5449 7.6654 7.6654 8.0355 8.0355 8.1702 8.1702 11.1090 11.1090 11.7715 11.7715 12.0661 12.0661 15.8244 15.8244 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.0000 0.3333 ( 2316 PWs) bands (ev): -58.5117 -58.5117 -31.3988 -31.3988 -22.7981 -22.7981 -22.7217 -22.7217 -18.4042 -18.4042 -8.5696 -8.5696 -7.9588 -7.9588 -7.3483 -7.3483 -2.1026 -2.1026 -1.8626 -1.8626 -1.8032 -1.8032 4.1985 4.1985 6.1842 6.1842 6.4885 6.4885 6.6855 6.6855 6.9098 6.9098 6.9461 6.9461 7.4364 7.4364 7.9436 7.9436 8.0974 8.0974 11.2117 11.2117 13.1455 13.1455 13.4182 13.4182 15.8533 15.8533 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.0000-0.5000 ( 2360 PWs) bands (ev): -58.5116 -58.5116 -31.4014 -31.4014 -22.8218 -22.8218 -22.7206 -22.7206 -18.3969 -18.3969 -8.5760 -8.5760 -7.9529 -7.9529 -7.0509 -7.0509 -2.0861 -2.0861 -1.8535 -1.8535 -1.7719 -1.7719 3.4419 3.4419 6.2738 6.2738 6.2932 6.2932 6.3613 6.3613 6.7535 6.7535 6.7571 6.7571 7.3287 7.3287 7.9092 7.9092 8.0728 8.0728 11.2562 11.2562 13.8289 13.8289 14.1034 14.1034 15.8704 15.8704 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.1667 0.1667 ( 2309 PWs) bands (ev): -58.5118 -58.5118 -31.3962 -31.3962 -22.7614 -22.7614 -22.7357 -22.7357 -18.4126 -18.4126 -8.5101 -8.5101 -7.8766 -7.8766 -7.7711 -7.7711 -2.1292 -2.1292 -1.8836 -1.8836 -1.8353 -1.8353 5.4141 5.4141 5.9796 5.9796 6.4729 6.4729 6.6450 6.6450 7.1696 7.1696 7.5077 7.5077 7.6793 7.6793 7.8545 7.8545 7.9694 7.9694 11.7748 11.7748 12.0029 12.0029 12.4923 12.4923 16.1152 16.1152 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.1667 0.3333 ( 2304 PWs) bands (ev): -58.5115 -58.5115 -31.4012 -31.4012 -22.8044 -22.8044 -22.7376 -22.7376 -18.3998 -18.3998 -8.4372 -8.4372 -7.8366 -7.8366 -7.3517 -7.3517 -2.1058 -2.1058 -1.8657 -1.8657 -1.8076 -1.8076 4.1934 4.1934 5.5751 5.5751 5.9241 5.9241 6.3548 6.3548 6.6869 6.6869 7.2122 7.2122 7.5990 7.5990 7.6899 7.6899 7.9806 7.9806 11.9643 11.9643 13.2425 13.2425 13.6259 13.6259 16.3425 16.3425 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.1667-0.5000 ( 2312 PWs) bands (ev): -58.5113 -58.5113 -31.4038 -31.4038 -22.8274 -22.8274 -22.7367 -22.7367 -18.3935 -18.3935 -8.4323 -8.4323 -7.8309 -7.8309 -7.0595 -7.0595 -2.0915 -2.0915 -1.8509 -1.8509 -1.8013 -1.8013 3.4372 3.4372 5.4040 5.4040 5.7976 5.7976 6.2545 6.2545 6.5097 6.5097 7.1178 7.1178 7.5660 7.5660 7.6511 7.6511 7.9302 7.9302 12.0055 12.0055 13.9080 13.9080 14.2691 14.2691 16.4011 16.4011 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.3333 0.3333 ( 2318 PWs) bands (ev): -58.5112 -58.5112 -31.4063 -31.4063 -22.8303 -22.8303 -22.7556 -22.7556 -18.3912 -18.3912 -8.2932 -8.2932 -7.5087 -7.5087 -7.2665 -7.2665 -2.1096 -2.1096 -1.8672 -1.8672 -1.8191 -1.8191 4.1170 4.1170 4.2958 4.2958 4.9203 4.9203 6.1887 6.1887 6.3565 6.3565 7.2507 7.2507 7.3691 7.3691 7.4830 7.4830 8.4881 8.4881 13.1787 13.1787 13.4360 13.4360 14.3736 14.3736 16.6028 16.6028 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.3333-0.5000 ( 2324 PWs) bands (ev): -58.5111 -58.5111 -31.4088 -31.4088 -22.8484 -22.8484 -22.7591 -22.7591 -18.3868 -18.3868 -8.2580 -8.2580 -7.4533 -7.4533 -7.0424 -7.0424 -2.1087 -2.1087 -1.8716 -1.8716 -1.8208 -1.8208 3.4273 3.4273 4.2125 4.2125 4.6150 4.6150 6.1062 6.1062 6.2014 6.2014 7.2321 7.2321 7.3682 7.3682 7.4408 7.4408 8.6190 8.6190 13.3098 13.3098 13.9880 13.9880 14.8910 14.8910 16.6746 16.6746 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000-0.5000-0.5000 ( 2296 PWs) bands (ev): -58.5109 -58.5109 -31.4112 -31.4112 -22.8635 -22.8635 -22.7650 -22.7650 -18.3834 -18.3834 -8.2083 -8.2083 -7.2816 -7.2816 -6.9437 -6.9437 -2.1192 -2.1192 -1.8924 -1.8924 -1.8123 -1.8123 3.3741 3.3741 3.4742 3.4742 4.3190 4.3190 6.0168 6.0168 6.0654 6.0654 7.1614 7.1614 7.4331 7.4331 7.4456 7.4456 8.8331 8.8331 13.8540 13.8540 14.1107 14.1107 15.3437 15.3437 16.7226 16.7226 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1667 0.1667 0.1667 ( 2298 PWs) bands (ev): -58.5116 -58.5116 -31.3987 -31.3987 -22.7605 -22.7605 -22.7592 -22.7592 -18.4069 -18.4069 -8.3746 -8.3746 -7.8035 -7.8035 -7.7335 -7.7335 -2.1344 -2.1344 -1.9046 -1.9046 -1.8033 -1.8033 5.2902 5.2902 5.8653 5.8653 6.0319 6.0319 6.5838 6.5838 6.6191 6.6191 6.7522 6.7522 7.8607 7.8607 7.8802 7.8802 8.0367 8.0367 12.2443 12.2443 12.3797 12.3797 12.7177 12.7177 16.9191 16.9191 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1667 0.1667 0.3333 ( 2312 PWs) bands (ev): -58.5113 -58.5113 -31.4037 -31.4037 -22.8073 -22.8073 -22.7570 -22.7570 -18.3956 -18.3956 -8.2581 -8.2581 -7.7591 -7.7591 -7.3468 -7.3468 -2.1313 -2.1313 -1.9053 -1.9053 -1.7940 -1.7940 4.1913 4.1913 5.4128 5.4128 5.7518 5.7518 5.9363 5.9363 6.1329 6.1329 6.6963 6.6963 7.8122 7.8122 7.8337 7.8337 8.0805 8.0805 12.4819 12.4819 13.4447 13.4447 13.7463 13.7463 17.3991 17.3991 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1667 0.1667-0.5000 ( 2306 PWs) bands (ev): -58.5112 -58.5112 -31.4062 -31.4062 -22.8305 -22.8305 -22.7555 -22.7555 -18.3900 -18.3900 -8.2458 -8.2458 -7.7489 -7.7489 -7.0590 -7.0590 -2.1250 -2.1250 -1.8823 -1.8823 -1.8169 -1.8169 3.4354 3.4354 5.2697 5.2697 5.6501 5.6501 5.7072 5.7072 6.0552 6.0552 6.7243 6.7243 7.7556 7.7556 7.8036 7.8036 8.0413 8.0413 12.5304 12.5304 14.0683 14.0683 14.3715 14.3715 17.4011 17.4011 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1667 0.3333 0.3333 ( 2322 PWs) bands (ev): -58.5111 -58.5111 -31.4087 -31.4087 -22.8288 -22.8288 -22.7792 -22.7792 -18.3872 -18.3872 -8.0564 -8.0564 -7.4786 -7.4786 -7.2509 -7.2509 -2.1641 -2.1641 -1.9454 -1.9454 -1.8227 -1.8227 4.1239 4.1239 4.3012 4.3012 4.9897 4.9897 5.6682 5.6682 5.8765 5.8765 6.2235 6.2235 7.8546 7.8546 7.9512 7.9512 8.4931 8.4931 13.4788 13.4788 13.7218 13.7218 14.4222 14.4222 17.7511 17.7511 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1667 0.3333-0.5000 ( 2316 PWs) bands (ev): -58.5109 -58.5109 -31.4112 -31.4112 -22.8473 -22.8473 -22.7821 -22.7821 -18.3830 -18.3830 -8.0159 -8.0159 -7.4179 -7.4179 -7.0265 -7.0265 -2.1732 -2.1732 -1.9442 -1.9442 -1.8637 -1.8637 3.4316 3.4316 4.2232 4.2232 4.7267 4.7267 5.6115 5.6115 5.7454 5.7454 6.1999 6.1999 7.8895 7.8895 7.9253 7.9253 8.6258 8.6258 13.6150 13.6150 14.2324 14.2324 14.9344 14.9344 17.8010 17.8010 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1667-0.5000-0.5000 ( 2332 PWs) bands (ev): -58.5108 -58.5108 -31.4137 -31.4137 -22.8621 -22.8621 -22.7886 -22.7886 -18.3795 -18.3795 -7.9611 -7.9611 -7.2434 -7.2434 -6.9227 -6.9227 -2.1901 -2.1901 -1.9602 -1.9602 -1.9060 -1.9060 3.3841 3.3841 3.4783 3.4783 4.4854 4.4854 5.5985 5.5985 5.6495 5.6495 6.1060 6.1060 7.9227 7.9227 7.9601 7.9601 8.8430 8.8430 14.1161 14.1161 14.3652 14.3652 15.3883 15.3883 17.7149 17.7149 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3333 0.3333 0.3333 ( 2329 PWs) bands (ev): -58.5108 -58.5108 -31.4137 -31.4137 -22.8262 -22.8262 -22.8253 -22.8253 -18.3794 -18.3794 -7.6717 -7.6717 -7.3116 -7.3116 -7.1804 -7.1804 -2.2515 -2.2515 -2.0388 -2.0388 -1.9118 -1.9118 4.0940 4.0940 4.3154 4.3154 4.3187 4.3187 5.0546 5.0546 5.3245 5.3245 5.3641 5.3641 8.3589 8.3589 8.3878 8.3878 8.5775 8.5775 14.2053 14.2053 14.3225 14.3225 14.7077 14.7077 18.3038 18.3038 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3333 0.3333-0.5000 ( 2322 PWs) bands (ev): -58.5106 -58.5106 -31.4161 -31.4161 -22.8485 -22.8485 -22.8242 -22.8242 -18.3754 -18.3754 -7.5945 -7.5945 -7.2418 -7.2418 -6.9782 -6.9782 -2.2852 -2.2852 -2.0610 -2.0610 -1.9890 -1.9890 3.4398 3.4398 4.1870 4.1870 4.3319 4.3319 4.8893 4.8893 5.1483 5.1483 5.3494 5.3494 8.4239 8.4239 8.5418 8.5418 8.6872 8.6872 14.3699 14.3699 14.7714 14.7714 15.1472 15.1472 18.3007 18.3007 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3333-0.5000-0.5000 ( 2324 PWs) bands (ev): -58.5105 -58.5105 -31.4186 -31.4186 -22.8590 -22.8590 -22.8349 -22.8349 -18.3716 -18.3716 -7.4966 -7.4966 -7.0762 -7.0762 -6.8796 -6.8796 -2.3322 -2.3322 -2.0956 -2.0956 -2.0810 -2.0810 3.4024 3.4024 3.4862 3.4862 4.2753 4.2753 4.8100 4.8100 5.1331 5.1331 5.1633 5.1633 8.6024 8.6024 8.6238 8.6238 8.8632 8.8632 14.7916 14.7916 14.9894 14.9894 15.5233 15.5233 17.9002 17.9002 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.5000-0.5000-0.5000 ( 2320 PWs) bands (ev): -58.5103 -58.5103 -31.4211 -31.4211 -22.8576 -22.8576 -22.8576 -22.8576 -18.3676 -18.3676 -7.3591 -7.3591 -6.8573 -6.8573 -6.8573 -6.8573 -2.4033 -2.4033 -2.1634 -2.1634 -2.1634 -2.1634 3.3714 3.3714 3.4900 3.4900 3.4900 3.4900 4.9574 4.9574 4.9574 4.9574 4.9979 4.9979 8.8606 8.8606 8.8792 8.8792 8.8792 8.8792 15.2838 15.2838 15.2838 15.2838 15.7671 15.7671 17.6350 17.6350 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 the Fermi energy is 9.9233 ev ! total energy = -297.16774513 Ry Harris-Foulkes estimate = -297.16774513 Ry estimated scf accuracy < 3.0E-09 Ry The total energy is the sum of the following terms: one-electron contribution = -71.58991654 Ry hartree contribution = 56.86526924 Ry xc contribution = -74.69836375 Ry ewald contribution = -207.74473407 Ry smearing contrib. (-TS) = 0.00000000 Ry convergence has been achieved in 17 iterations Writing output data file KTaO3.save init_run : 0.73s CPU 0.81s WALL ( 1 calls) electrons : 21.09s CPU 21.71s WALL ( 1 calls) Called by init_run: wfcinit : 0.36s CPU 0.39s WALL ( 1 calls) potinit : 0.01s CPU 0.01s WALL ( 1 calls) Called by electrons: c_bands : 16.99s CPU 17.50s WALL ( 17 calls) sum_band : 3.22s CPU 3.29s WALL ( 17 calls) v_of_rho : 0.05s CPU 0.05s WALL ( 18 calls) v_h : 0.01s CPU 0.00s WALL ( 18 calls) v_xc : 0.04s CPU 0.05s WALL ( 18 calls) newd : 0.80s CPU 0.81s WALL ( 18 calls) mix_rho : 0.04s CPU 0.04s WALL ( 17 calls) Called by c_bands: init_us_2 : 0.06s CPU 0.05s WALL ( 700 calls) cegterg : 16.32s CPU 16.74s WALL ( 340 calls) Called by sum_band: sum_band:bec : 0.93s CPU 0.78s WALL ( 340 calls) addusdens : 0.50s CPU 0.50s WALL ( 17 calls) Called by *egterg: h_psi : 8.69s CPU 9.01s WALL ( 1323 calls) s_psi : 0.64s CPU 0.62s WALL ( 1323 calls) g_psi : 0.02s CPU 0.02s WALL ( 963 calls) cdiaghg : 5.94s CPU 6.02s WALL ( 1303 calls) cegterg:over : 0.43s CPU 0.45s WALL ( 963 calls) cegterg:upda : 0.29s CPU 0.33s WALL ( 963 calls) cegterg:last : 0.14s CPU 0.15s WALL ( 340 calls) cdiaghg:chol : 0.34s CPU 0.33s WALL ( 1303 calls) cdiaghg:inve : 0.18s CPU 0.20s WALL ( 1303 calls) cdiaghg:para : 0.37s CPU 0.33s WALL ( 2606 calls) Called by h_psi: h_psi:vloc : 7.32s CPU 7.58s WALL ( 1323 calls) h_psi:vnl : 1.34s CPU 1.41s WALL ( 1323 calls) add_vuspsi : 0.64s CPU 0.72s WALL ( 1323 calls) General routines calbec : 1.00s CPU 0.92s WALL ( 1663 calls) fft : 0.13s CPU 0.12s WALL ( 542 calls) ffts : 0.01s CPU 0.01s WALL ( 140 calls) fftw : 7.89s CPU 8.49s WALL ( 196056 calls) interpolate : 0.03s CPU 0.04s WALL ( 140 calls) Parallel routines fft_scatter : 3.96s CPU 4.32s WALL ( 196738 calls) PWSCF : 24.50s CPU 26.02s WALL This run was terminated on: 19:39:13 5Jan2017 =------------------------------------------------------------------------------= JOB DONE. =------------------------------------------------------------------------------=