Program PWSCF v.5.3.0 (svn rev. 11974) starts on 5Jan2017 at 16:26:47 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 Ca.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 36 36 10 1008 982 150 Max 37 37 11 1013 994 153 Sum 1321 1313 373 36377 35585 5449 bravais-lattice index = 14 lattice parameter (alat) = 7.1715 a.u. unit-cell volume = 368.8348 (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 = 80.0000 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)= 7.171510 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 Ca read from file: /users/gautes/Pseudo/Ca.rel-pbe-spn-rrkjus_psl.1.0.0.UPF MD5 check sum: 60bd286d514994a6a955285ae841e6ef Pseudo is Ultrasoft + core correction, Zval = 10.0 Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9656 Using radial grid of 1169 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 Ti read from file: /users/gautes/Pseudo/Ti.rel-pbe-oncvpsp.UPF MD5 check sum: 490816c065db03488b8f3a1c39de4952 Pseudo is Norm-conserving, Zval = 12.0 Generated using ONCVPSP code by D. R. Hamann Using radial grid of 600 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 atomic species valence mass pseudopotential O 6.00 15.99940 O( 1.00) Ca 10.00 40.07800 Ca( 1.00) Ti 12.00 47.86700 Ti( 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 = 0.0029155 k( 2) = ( 0.0000000 0.0000000 0.1428571), wk = 0.0174927 k( 3) = ( 0.0000000 0.0000000 0.2857143), wk = 0.0174927 k( 4) = ( 0.0000000 0.0000000 0.4285714), wk = 0.0174927 k( 5) = ( 0.0000000 0.1428571 0.1428571), wk = 0.0349854 k( 6) = ( 0.0000000 0.1428571 0.2857143), wk = 0.0699708 k( 7) = ( 0.0000000 0.1428571 0.4285714), wk = 0.0699708 k( 8) = ( 0.0000000 0.2857143 0.2857143), wk = 0.0349854 k( 9) = ( 0.0000000 0.2857143 0.4285714), wk = 0.0699708 k( 10) = ( 0.0000000 0.4285714 0.4285714), wk = 0.0349854 k( 11) = ( 0.1428571 0.1428571 0.1428571), wk = 0.0233236 k( 12) = ( 0.1428571 0.1428571 0.2857143), wk = 0.0699708 k( 13) = ( 0.1428571 0.1428571 0.4285714), wk = 0.0699708 k( 14) = ( 0.1428571 0.2857143 0.2857143), wk = 0.0699708 k( 15) = ( 0.1428571 0.2857143 0.4285714), wk = 0.1399417 k( 16) = ( 0.1428571 0.4285714 0.4285714), wk = 0.0699708 k( 17) = ( 0.2857143 0.2857143 0.2857143), wk = 0.0233236 k( 18) = ( 0.2857143 0.2857143 0.4285714), wk = 0.0699708 k( 19) = ( 0.2857143 0.4285714 0.4285714), wk = 0.0699708 k( 20) = ( 0.4285714 0.4285714 0.4285714), wk = 0.0233236 cryst. coord. k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0029155 k( 2) = ( 0.0000000 0.0000000 0.1428571), wk = 0.0174927 k( 3) = ( 0.0000000 0.0000000 0.2857143), wk = 0.0174927 k( 4) = ( 0.0000000 0.0000000 0.4285714), wk = 0.0174927 k( 5) = ( 0.0000000 0.1428571 0.1428571), wk = 0.0349854 k( 6) = ( 0.0000000 0.1428571 0.2857143), wk = 0.0699708 k( 7) = ( 0.0000000 0.1428571 0.4285714), wk = 0.0699708 k( 8) = ( 0.0000000 0.2857143 0.2857143), wk = 0.0349854 k( 9) = ( 0.0000000 0.2857143 0.4285714), wk = 0.0699708 k( 10) = ( 0.0000000 0.4285714 0.4285714), wk = 0.0349854 k( 11) = ( 0.1428571 0.1428571 0.1428571), wk = 0.0233236 k( 12) = ( 0.1428571 0.1428571 0.2857143), wk = 0.0699708 k( 13) = ( 0.1428571 0.1428571 0.4285714), wk = 0.0699708 k( 14) = ( 0.1428571 0.2857143 0.2857143), wk = 0.0699708 k( 15) = ( 0.1428571 0.2857143 0.4285714), wk = 0.1399417 k( 16) = ( 0.1428571 0.4285714 0.4285714), wk = 0.0699708 k( 17) = ( 0.2857143 0.2857143 0.2857143), wk = 0.0233236 k( 18) = ( 0.2857143 0.2857143 0.4285714), wk = 0.0699708 k( 19) = ( 0.2857143 0.4285714 0.4285714), wk = 0.0699708 k( 20) = ( 0.4285714 0.4285714 0.4285714), wk = 0.0233236 Dense grid: 36377 G-vectors FFT dimensions: ( 45, 45, 45) Smooth grid: 35585 G-vectors FFT dimensions: ( 45, 45, 45) Largest allocated arrays est. size (Mb) dimensions Kohn-Sham Wavefunctions 0.19 Mb ( 258, 48) NL pseudopotentials 0.22 Mb ( 129, 110) Each V/rho on FFT grid 0.06 Mb ( 4050) Each G-vector array 0.01 Mb ( 1011) G-vector shells 0.00 Mb ( 244) Largest temporary arrays est. size (Mb) dimensions Auxiliary wavefunctions 0.76 Mb ( 258, 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= -0.000005 0.000000 Initial potential from superposition of free atoms starting charge 39.88321, renormalised to 40.00000 Starting wfc are 40 randomized atomic wfcs + 8 random wfc total cpu time spent up to now is 2.4 secs per-process dynamical memory: 27.3 Mb Self-consistent Calculation iteration # 1 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.00E-02, avg # of iterations = 6.5 total cpu time spent up to now is 6.6 secs total energy = -287.41354611 Ry Harris-Foulkes estimate = -288.77212562 Ry estimated scf accuracy < 1.73992742 Ry iteration # 2 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 4.35E-03, avg # of iterations = 6.2 total cpu time spent up to now is 10.3 secs total energy = -285.39170782 Ry Harris-Foulkes estimate = -290.03534292 Ry estimated scf accuracy < 16.91951292 Ry iteration # 3 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 4.35E-03, avg # of iterations = 6.3 total cpu time spent up to now is 13.3 secs total energy = -288.34678355 Ry Harris-Foulkes estimate = -288.46792975 Ry estimated scf accuracy < 0.37160999 Ry iteration # 4 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 9.29E-04, avg # of iterations = 4.3 total cpu time spent up to now is 15.6 secs total energy = -288.34851290 Ry Harris-Foulkes estimate = -288.40747728 Ry estimated scf accuracy < 0.18783890 Ry iteration # 5 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 4.70E-04, avg # of iterations = 5.0 total cpu time spent up to now is 17.9 secs total energy = -288.35126757 Ry Harris-Foulkes estimate = -288.36800645 Ry estimated scf accuracy < 0.03855031 Ry iteration # 6 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 9.64E-05, avg # of iterations = 7.8 total cpu time spent up to now is 21.4 secs total energy = -288.37558484 Ry Harris-Foulkes estimate = -288.37624230 Ry estimated scf accuracy < 0.00543274 Ry iteration # 7 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.36E-05, avg # of iterations = 2.6 total cpu time spent up to now is 23.4 secs total energy = -288.37478533 Ry Harris-Foulkes estimate = -288.37598828 Ry estimated scf accuracy < 0.00397626 Ry iteration # 8 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 9.94E-06, avg # of iterations = 3.1 total cpu time spent up to now is 25.3 secs total energy = -288.37499663 Ry Harris-Foulkes estimate = -288.37517255 Ry estimated scf accuracy < 0.00037576 Ry iteration # 9 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 9.39E-07, avg # of iterations = 7.5 total cpu time spent up to now is 29.0 secs total energy = -288.37520690 Ry Harris-Foulkes estimate = -288.37521186 Ry estimated scf accuracy < 0.00007115 Ry iteration # 10 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.78E-07, avg # of iterations = 1.4 total cpu time spent up to now is 30.7 secs total energy = -288.37518220 Ry Harris-Foulkes estimate = -288.37520838 Ry estimated scf accuracy < 0.00006030 Ry iteration # 11 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.51E-07, avg # of iterations = 2.8 total cpu time spent up to now is 32.7 secs total energy = -288.37519157 Ry Harris-Foulkes estimate = -288.37519160 Ry estimated scf accuracy < 0.00000249 Ry iteration # 12 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 6.23E-09, avg # of iterations = 5.5 total cpu time spent up to now is 36.0 secs total energy = -288.37519462 Ry Harris-Foulkes estimate = -288.37519490 Ry estimated scf accuracy < 0.00000108 Ry iteration # 13 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.71E-09, avg # of iterations = 1.0 total cpu time spent up to now is 37.6 secs total energy = -288.37519436 Ry Harris-Foulkes estimate = -288.37519465 Ry estimated scf accuracy < 0.00000064 Ry iteration # 14 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.59E-09, avg # of iterations = 4.4 total cpu time spent up to now is 40.2 secs total energy = -288.37519453 Ry Harris-Foulkes estimate = -288.37519454 Ry estimated scf accuracy < 0.00000007 Ry iteration # 15 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.86E-10, avg # of iterations = 5.3 total cpu time spent up to now is 42.5 secs total energy = -288.37519453 Ry Harris-Foulkes estimate = -288.37519455 Ry estimated scf accuracy < 0.00000004 Ry iteration # 16 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.05E-10, avg # of iterations = 2.2 total cpu time spent up to now is 44.3 secs total energy = -288.37519453 Ry Harris-Foulkes estimate = -288.37519454 Ry estimated scf accuracy < 0.00000001 Ry iteration # 17 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.88E-11, avg # of iterations = 4.3 total cpu time spent up to now is 46.6 secs End of self-consistent calculation k = 0.0000 0.0000 0.0000 ( 4457 PWs) bands (ev): -45.8792 -45.8792 -28.9895 -28.9895 -22.6630 -22.6630 -22.0169 -22.0169 -22.0169 -22.0169 -10.2086 -10.2086 -9.8294 -9.8294 -9.8294 -9.8294 -7.6736 -7.6736 -6.5361 -6.5361 -6.5361 -6.5361 6.9713 6.9713 7.0220 7.0220 7.0220 7.0220 8.8886 8.8886 8.8886 8.8886 8.9050 8.9050 9.7313 9.7313 9.7865 9.7865 9.7865 9.7865 12.2193 12.2193 12.2193 12.2193 12.2456 12.2456 14.8552 14.8552 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 0.1429 ( 4465 PWs) bands (ev): -45.8788 -45.8788 -28.9880 -28.9880 -22.6688 -22.6688 -22.0305 -22.0305 -22.0160 -22.0160 -10.2316 -10.2316 -9.8760 -9.8760 -9.8267 -9.8267 -7.5242 -7.5242 -6.5274 -6.5274 -6.4540 -6.4540 6.7601 6.7601 6.9935 6.9935 7.0232 7.0232 8.6008 8.6008 8.6100 8.6100 8.7068 8.7068 9.0853 9.0853 9.6372 9.6372 9.6752 9.6752 12.2682 12.2682 12.7205 12.7205 12.7397 12.7397 15.0721 15.0721 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 0.2857 ( 4448 PWs) bands (ev): -45.8777 -45.8777 -28.9847 -28.9847 -22.6829 -22.6829 -22.0597 -22.0597 -22.0139 -22.0139 -10.3017 -10.3017 -9.9463 -9.9463 -9.8207 -9.8207 -7.1962 -7.1962 -6.5077 -6.5077 -6.2600 -6.2600 6.1666 6.1666 7.0284 7.0284 7.0544 7.0544 7.9854 7.9854 8.0147 8.0147 8.0260 8.0260 8.3325 8.3325 9.5115 9.5115 9.5513 9.5513 12.3633 12.3633 13.6594 13.6594 13.6816 13.6816 15.1976 15.1976 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 0.4286 ( 4456 PWs) bands (ev): -45.8769 -45.8769 -28.9821 -28.9821 -22.6952 -22.6952 -22.0817 -22.0817 -22.0123 -22.0123 -10.3717 -10.3717 -9.9771 -9.9771 -9.8159 -9.8159 -6.9425 -6.9425 -6.4917 -6.4917 -6.0861 -6.0861 5.6155 5.6155 7.1577 7.1577 7.1761 7.1761 7.3681 7.3681 7.5165 7.5165 7.5337 7.5337 8.0679 8.0679 9.4474 9.4474 9.4879 9.4879 12.4443 12.4443 14.3423 14.3423 14.3676 14.3676 15.2161 15.2161 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 0.1429 0.1429 ( 4467 PWs) bands (ev): -45.8783 -45.8783 -28.9865 -28.9865 -22.6746 -22.6746 -22.0372 -22.0372 -22.0223 -22.0223 -10.2474 -10.2474 -9.8975 -9.8975 -9.8412 -9.8412 -7.3906 -7.3906 -6.4850 -6.4850 -6.4094 -6.4094 6.5903 6.5903 6.9142 6.9142 7.0090 7.0090 8.0299 8.0299 8.3950 8.3950 8.8894 8.8894 8.9612 8.9612 9.2303 9.2303 9.4854 9.4854 12.6912 12.6912 12.8239 12.8239 13.0059 13.0059 15.3657 15.3657 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 0.1429 0.2857 ( 4459 PWs) bands (ev): -45.8773 -45.8773 -28.9831 -28.9831 -22.6884 -22.6884 -22.0644 -22.0644 -22.0230 -22.0230 -10.2992 -10.2992 -9.9544 -9.9544 -9.8384 -9.8384 -7.1007 -7.1007 -6.4530 -6.4530 -6.2278 -6.2278 6.0970 6.0970 6.7229 6.7229 7.0313 7.0313 7.3327 7.3327 7.9061 7.9061 8.1632 8.1632 8.8850 8.8850 9.0630 9.0630 9.2937 9.2937 12.8204 12.8204 13.6850 13.6850 13.7220 13.7220 15.6088 15.6088 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 0.1429 0.4286 ( 4466 PWs) bands (ev): -45.8764 -45.8764 -28.9804 -28.9804 -22.7005 -22.7005 -22.0864 -22.0864 -22.0218 -22.0218 -10.3548 -10.3548 -9.9828 -9.9828 -9.8313 -9.8313 -6.8871 -6.8871 -6.4301 -6.4301 -6.0469 -6.0469 5.6078 5.6078 6.3947 6.3947 7.0578 7.0578 7.1439 7.1439 7.4564 7.4564 7.7814 7.7814 8.7876 8.7876 8.9586 8.9586 9.2085 9.2085 12.8866 12.8866 14.3355 14.3355 14.3638 14.3638 15.6454 15.6454 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 0.2857 0.2857 ( 4466 PWs) bands (ev): -45.8762 -45.8762 -28.9795 -28.9795 -22.7018 -22.7018 -22.0831 -22.0831 -22.0335 -22.0335 -10.3070 -10.3070 -9.9812 -9.9812 -9.8523 -9.8523 -6.9336 -6.9336 -6.3021 -6.3021 -6.1203 -6.1203 5.7669 5.7669 6.3564 6.3564 6.5257 6.5257 7.0254 7.0254 7.6101 7.6101 8.1562 8.1562 8.3801 8.3801 8.9608 8.9608 9.4559 9.4559 13.6307 13.6307 13.7954 13.7954 14.0471 14.0471 15.9987 15.9987 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 0.2857 0.4286 ( 4450 PWs) bands (ev): -45.8754 -45.8754 -28.9767 -28.9767 -22.7135 -22.7135 -22.1027 -22.1027 -22.0360 -22.0360 -10.3286 -10.3286 -9.9988 -9.9988 -9.8487 -9.8487 -6.8551 -6.8551 -6.1814 -6.1814 -5.9586 -5.9586 5.4755 5.4755 5.6838 5.6838 6.3491 6.3491 7.0892 7.0892 7.2942 7.2942 7.9659 7.9659 8.3379 8.3379 8.8001 8.8001 9.6041 9.6041 13.7403 13.7403 14.3636 14.3636 14.4848 14.4848 16.1073 16.1073 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 0.4286 0.4286 ( 4444 PWs) bands (ev): -45.8745 -45.8745 -28.9736 -28.9736 -22.7248 -22.7248 -22.1201 -22.1201 -22.0417 -22.0417 -10.3232 -10.3232 -10.0074 -10.0074 -9.8489 -9.8489 -6.8773 -6.8773 -5.9195 -5.9195 -5.8796 -5.8796 5.0733 5.0733 5.5387 5.5387 5.7211 5.7211 7.0644 7.0644 7.1352 7.1352 8.0909 8.0909 8.1441 8.1441 8.5740 8.5740 9.9832 9.9832 14.3523 14.3523 14.3869 14.3869 14.7580 14.7581 16.2227 16.2227 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 = 0.1429 0.1429 0.1429 ( 4479 PWs) bands (ev): -45.8778 -45.8778 -28.9850 -28.9850 -22.6802 -22.6802 -22.0365 -22.0365 -22.0362 -22.0362 -10.2585 -10.2585 -9.9065 -9.9065 -9.8612 -9.8612 -7.2657 -7.2657 -6.4112 -6.4112 -6.4040 -6.4040 6.4319 6.4319 6.8857 6.8857 6.9091 6.9091 7.9107 7.9107 7.9114 7.9114 8.6203 8.6203 9.1134 9.1134 9.1893 9.1893 9.2120 9.2120 12.9691 12.9691 13.0696 13.0696 13.0879 13.0879 15.6599 15.6606 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 = 0.1429 0.1429 0.2857 ( 4460 PWs) bands (ev): -45.8768 -45.8768 -28.9815 -28.9815 -22.6938 -22.6938 -22.0666 -22.0666 -22.0345 -22.0345 -10.2971 -10.2971 -9.9542 -9.9542 -9.8586 -9.8586 -6.9948 -6.9948 -6.4037 -6.4037 -6.2119 -6.2119 6.0237 6.0237 6.6405 6.6405 6.8079 6.8079 7.2394 7.2394 7.3987 7.3987 8.3192 8.3192 8.8831 8.8831 9.0976 9.0976 9.1179 9.1179 13.1191 13.1191 13.7462 13.7462 13.7670 13.7670 16.1185 16.1185 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 = 0.1429 0.1429 0.4286 ( 4434 PWs) bands (ev): -45.8760 -45.8760 -28.9788 -28.9788 -22.7057 -22.7057 -22.0893 -22.0893 -22.0330 -22.0330 -10.3413 -10.3413 -9.9822 -9.9822 -9.8482 -9.8482 -6.7961 -6.7961 -6.4004 -6.4004 -6.0203 -6.0203 5.6013 5.6013 6.2690 6.2690 6.6497 6.6497 6.8596 6.8596 7.2194 7.2194 8.3910 8.3910 8.6033 8.6033 8.9484 8.9484 9.0653 9.0653 13.1915 13.1915 14.3540 14.3540 14.3839 14.3839 16.1829 16.1829 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 = 0.1429 0.2857 0.2857 ( 4451 PWs) bands (ev): -45.8758 -45.8758 -28.9780 -28.9780 -22.7068 -22.7068 -22.0822 -22.0822 -22.0484 -22.0484 -10.3034 -10.3034 -9.9696 -9.9696 -9.8750 -9.8750 -6.8025 -6.8025 -6.2743 -6.2743 -6.1325 -6.1325 5.7465 5.7465 6.3439 6.3439 6.5053 6.5053 6.7317 6.7317 7.0691 7.0691 7.8803 7.8803 8.8815 8.8815 8.9160 8.9160 9.4847 9.4847 13.7706 13.7706 13.8869 13.8869 14.0978 14.0978 16.5038 16.5038 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 = 0.1429 0.2857 0.4286 ( 4448 PWs) bands (ev): -45.8749 -45.8749 -28.9751 -28.9751 -22.7182 -22.7182 -22.1023 -22.1023 -22.0505 -22.0505 -10.3209 -10.3209 -9.9869 -9.9869 -9.8683 -9.8683 -6.7107 -6.7107 -6.1963 -6.1963 -5.9599 -5.9599 5.5038 5.5038 5.7114 5.7114 6.3148 6.3148 6.5509 6.5509 6.8643 6.8643 7.9015 7.9015 8.7204 8.7204 8.8843 8.8843 9.6239 9.6239 13.8859 13.8859 14.4233 14.4233 14.5339 14.5339 16.6652 16.6652 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 = 0.1429 0.4286 0.4286 ( 4466 PWs) bands (ev): -45.8741 -45.8741 -28.9722 -28.9722 -22.7292 -22.7292 -22.1189 -22.1189 -22.0568 -22.0568 -10.3172 -10.3172 -9.9929 -9.9929 -9.8679 -9.8679 -6.7216 -6.7216 -5.9399 -5.9399 -5.9017 -5.9017 5.1653 5.1653 5.5515 5.5515 5.7245 5.7245 6.5431 6.5431 6.5931 6.5931 7.8483 7.8483 8.7533 8.7533 8.7715 8.7715 10.0011 10.0011 14.4469 14.4469 14.4790 14.4790 14.8152 14.8152 16.4926 16.4926 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 = 0.2857 0.2857 0.2857 ( 4440 PWs) bands (ev): -45.8747 -45.8747 -28.9745 -28.9745 -22.7190 -22.7190 -22.0804 -22.0804 -22.0800 -22.0800 -10.3021 -10.3021 -9.9531 -9.9531 -9.9084 -9.9084 -6.5390 -6.5390 -6.1711 -6.1711 -6.1510 -6.1510 5.6409 5.6409 6.2095 6.2095 6.2109 6.2109 6.5723 6.5723 6.5844 6.5844 6.8265 6.8265 9.2305 9.2305 9.2463 9.2463 9.6418 9.6418 14.1792 14.1792 14.2147 14.2147 14.2368 14.2368 16.6160 16.6160 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 = 0.2857 0.2857 0.4286 ( 4473 PWs) bands (ev): -45.8739 -45.8739 -28.9716 -28.9716 -22.7297 -22.7297 -22.1044 -22.1044 -22.0786 -22.0786 -10.3094 -10.3094 -9.9641 -9.9641 -9.9016 -9.9016 -6.4126 -6.4126 -6.1845 -6.1845 -5.9621 -5.9621 5.5111 5.5111 5.7505 5.7505 5.9530 5.9530 6.0983 6.0983 6.4952 6.4952 6.7830 6.7830 9.3097 9.3097 9.4115 9.4115 9.7592 9.7592 14.2998 14.2998 14.6233 14.6233 14.6635 14.6635 16.6785 16.6786 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 = 0.2857 0.4286 0.4286 ( 4470 PWs) bands (ev): -45.8731 -45.8731 -28.9689 -28.9689 -22.7399 -22.7399 -22.1164 -22.1164 -22.0895 -22.0895 -10.3073 -10.3073 -9.9600 -9.9600 -9.9058 -9.9058 -6.3507 -6.3507 -5.9865 -5.9865 -5.9513 -5.9513 5.3691 5.3691 5.5805 5.5805 5.7290 5.7290 5.9309 5.9309 5.9671 5.9671 6.5906 6.5906 9.5404 9.5404 9.5727 9.5727 10.0452 10.0452 14.7187 14.7187 14.7442 14.7442 14.9469 14.9469 16.3878 16.3878 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 = 0.4286 0.4286 0.4286 ( 4470 PWs) bands (ev): -45.8722 -45.8722 -28.9662 -28.9662 -22.7493 -22.7493 -22.1144 -22.1144 -22.1142 -22.1142 -10.3039 -10.3039 -9.9350 -9.9350 -9.9286 -9.9286 -6.0549 -6.0549 -6.0042 -6.0042 -5.9841 -5.9841 5.4725 5.4725 5.5993 5.5993 5.6059 5.6059 5.6078 5.6078 5.7508 5.7508 5.7538 5.7538 10.0053 10.0053 10.0191 10.0191 10.1084 10.1084 15.0252 15.0252 15.0499 15.0499 15.0770 15.0770 16.2622 16.2633 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 10.8359 ev ! total energy = -288.37519453 Ry Harris-Foulkes estimate = -288.37519454 Ry estimated scf accuracy < 2.1E-09 Ry The total energy is the sum of the following terms: one-electron contribution = -83.46133616 Ry hartree contribution = 62.98171019 Ry xc contribution = -49.22914051 Ry ewald contribution = -218.66642805 Ry smearing contrib. (-TS) = 0.00000000 Ry convergence has been achieved in 17 iterations Writing output data file CaTiO3.save init_run : 0.76s CPU 1.03s WALL ( 1 calls) electrons : 41.27s CPU 44.44s WALL ( 1 calls) Called by init_run: wfcinit : 0.57s CPU 0.70s WALL ( 1 calls) potinit : 0.01s CPU 0.02s WALL ( 1 calls) Called by electrons: c_bands : 35.99s CPU 38.58s WALL ( 17 calls) sum_band : 4.59s CPU 4.67s WALL ( 17 calls) v_of_rho : 0.05s CPU 0.05s WALL ( 18 calls) v_h : 0.00s CPU 0.00s WALL ( 18 calls) v_xc : 0.05s CPU 0.05s WALL ( 18 calls) newd : 0.56s CPU 0.57s WALL ( 18 calls) mix_rho : 0.04s CPU 0.04s WALL ( 17 calls) Called by c_bands: init_us_2 : 0.10s CPU 0.09s WALL ( 700 calls) cegterg : 34.83s CPU 35.30s WALL ( 340 calls) Called by sum_band: sum_band:bec : 0.43s CPU 0.44s WALL ( 340 calls) addusdens : 0.24s CPU 0.24s WALL ( 17 calls) Called by *egterg: h_psi : 21.52s CPU 21.83s WALL ( 1886 calls) s_psi : 0.60s CPU 0.67s WALL ( 1886 calls) g_psi : 0.04s CPU 0.05s WALL ( 1526 calls) cdiaghg : 10.22s CPU 10.16s WALL ( 1866 calls) cegterg:over : 0.88s CPU 0.96s WALL ( 1526 calls) cegterg:upda : 0.91s CPU 0.95s WALL ( 1526 calls) cegterg:last : 0.32s CPU 0.35s WALL ( 378 calls) cdiaghg:chol : 0.70s CPU 0.58s WALL ( 1866 calls) cdiaghg:inve : 0.33s CPU 0.36s WALL ( 1866 calls) cdiaghg:para : 0.56s CPU 0.59s WALL ( 3732 calls) Called by h_psi: h_psi:vloc : 19.33s CPU 19.63s WALL ( 1886 calls) h_psi:vnl : 2.11s CPU 2.15s WALL ( 1886 calls) add_vuspsi : 0.98s CPU 1.02s WALL ( 1886 calls) General routines calbec : 1.41s CPU 1.41s WALL ( 2226 calls) fft : 0.10s CPU 0.11s WALL ( 542 calls) ffts : 0.02s CPU 0.03s WALL ( 140 calls) fftw : 21.52s CPU 21.89s WALL ( 219728 calls) interpolate : 0.05s CPU 0.06s WALL ( 140 calls) Parallel routines fft_scatter : 7.24s CPU 7.39s WALL ( 220410 calls) PWSCF : 44.06s CPU 50.83s WALL This run was terminated on: 16:27:38 5Jan2017 =------------------------------------------------------------------------------= JOB DONE. =------------------------------------------------------------------------------=