Program PWSCF v.5.3.0 (svn rev. 11974) starts on 5Jan2017 at 16:26:49 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 27 16 5 661 295 53 Max 28 17 6 666 306 56 Sum 1005 593 185 23871 10779 1935 bravais-lattice index = 14 lattice parameter (alat) = 6.2516 a.u. unit-cell volume = 244.3272 (a.u.)^3 number of atoms/cell = 5 number of atomic types = 3 number of electrons = 32.00 number of Kohn-Sham states= 40 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)= 6.251592 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 Si read from file: /users/gautes/Pseudo/Si.rel-pbe-n-rrkjus_psl.1.0.0.UPF MD5 check sum: b835890840a210e39275f4497a2439d5 Pseudo is Ultrasoft + core correction, Zval = 4.0 Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9656 Using radial grid of 1141 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) Ca 10.00 40.07800 Ca( 1.00) Si 4.00 28.08550 Si( 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= 35 Fermi-Dirac smearing, width (Ry)= 0.0010 cart. coord. in units 2pi/alat k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0019531 k( 2) = ( 0.0000000 0.0000000 0.1250000), wk = 0.0117188 k( 3) = ( 0.0000000 0.0000000 0.2500000), wk = 0.0117188 k( 4) = ( 0.0000000 0.0000000 0.3750000), wk = 0.0117188 k( 5) = ( 0.0000000 0.0000000 -0.5000000), wk = 0.0058594 k( 6) = ( 0.0000000 0.1250000 0.1250000), wk = 0.0234375 k( 7) = ( 0.0000000 0.1250000 0.2500000), wk = 0.0468750 k( 8) = ( 0.0000000 0.1250000 0.3750000), wk = 0.0468750 k( 9) = ( 0.0000000 0.1250000 -0.5000000), wk = 0.0234375 k( 10) = ( 0.0000000 0.2500000 0.2500000), wk = 0.0234375 k( 11) = ( 0.0000000 0.2500000 0.3750000), wk = 0.0468750 k( 12) = ( 0.0000000 0.2500000 -0.5000000), wk = 0.0234375 k( 13) = ( 0.0000000 0.3750000 0.3750000), wk = 0.0234375 k( 14) = ( 0.0000000 0.3750000 -0.5000000), wk = 0.0234375 k( 15) = ( 0.0000000 -0.5000000 -0.5000000), wk = 0.0058594 k( 16) = ( 0.1250000 0.1250000 0.1250000), wk = 0.0156250 k( 17) = ( 0.1250000 0.1250000 0.2500000), wk = 0.0468750 k( 18) = ( 0.1250000 0.1250000 0.3750000), wk = 0.0468750 k( 19) = ( 0.1250000 0.1250000 -0.5000000), wk = 0.0234375 k( 20) = ( 0.1250000 0.2500000 0.2500000), wk = 0.0468750 k( 21) = ( 0.1250000 0.2500000 0.3750000), wk = 0.0937500 k( 22) = ( 0.1250000 0.2500000 -0.5000000), wk = 0.0468750 k( 23) = ( 0.1250000 0.3750000 0.3750000), wk = 0.0468750 k( 24) = ( 0.1250000 0.3750000 -0.5000000), wk = 0.0468750 k( 25) = ( 0.1250000 -0.5000000 -0.5000000), wk = 0.0117188 k( 26) = ( 0.2500000 0.2500000 0.2500000), wk = 0.0156250 k( 27) = ( 0.2500000 0.2500000 0.3750000), wk = 0.0468750 k( 28) = ( 0.2500000 0.2500000 -0.5000000), wk = 0.0234375 k( 29) = ( 0.2500000 0.3750000 0.3750000), wk = 0.0468750 k( 30) = ( 0.2500000 0.3750000 -0.5000000), wk = 0.0468750 k( 31) = ( 0.2500000 -0.5000000 -0.5000000), wk = 0.0117188 k( 32) = ( 0.3750000 0.3750000 0.3750000), wk = 0.0156250 k( 33) = ( 0.3750000 0.3750000 -0.5000000), wk = 0.0234375 k( 34) = ( 0.3750000 -0.5000000 -0.5000000), wk = 0.0117188 k( 35) = ( -0.5000000 -0.5000000 -0.5000000), wk = 0.0019531 cryst. coord. k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0019531 k( 2) = ( 0.0000000 0.0000000 0.1250000), wk = 0.0117188 k( 3) = ( 0.0000000 0.0000000 0.2500000), wk = 0.0117188 k( 4) = ( 0.0000000 0.0000000 0.3750000), wk = 0.0117188 k( 5) = ( 0.0000000 0.0000000 -0.5000000), wk = 0.0058594 k( 6) = ( 0.0000000 0.1250000 0.1250000), wk = 0.0234375 k( 7) = ( 0.0000000 0.1250000 0.2500000), wk = 0.0468750 k( 8) = ( 0.0000000 0.1250000 0.3750000), wk = 0.0468750 k( 9) = ( 0.0000000 0.1250000 -0.5000000), wk = 0.0234375 k( 10) = ( 0.0000000 0.2500000 0.2500000), wk = 0.0234375 k( 11) = ( 0.0000000 0.2500000 0.3750000), wk = 0.0468750 k( 12) = ( 0.0000000 0.2500000 -0.5000000), wk = 0.0234375 k( 13) = ( 0.0000000 0.3750000 0.3750000), wk = 0.0234375 k( 14) = ( 0.0000000 0.3750000 -0.5000000), wk = 0.0234375 k( 15) = ( 0.0000000 -0.5000000 -0.5000000), wk = 0.0058594 k( 16) = ( 0.1250000 0.1250000 0.1250000), wk = 0.0156250 k( 17) = ( 0.1250000 0.1250000 0.2500000), wk = 0.0468750 k( 18) = ( 0.1250000 0.1250000 0.3750000), wk = 0.0468750 k( 19) = ( 0.1250000 0.1250000 -0.5000000), wk = 0.0234375 k( 20) = ( 0.1250000 0.2500000 0.2500000), wk = 0.0468750 k( 21) = ( 0.1250000 0.2500000 0.3750000), wk = 0.0937500 k( 22) = ( 0.1250000 0.2500000 -0.5000000), wk = 0.0468750 k( 23) = ( 0.1250000 0.3750000 0.3750000), wk = 0.0468750 k( 24) = ( 0.1250000 0.3750000 -0.5000000), wk = 0.0468750 k( 25) = ( 0.1250000 -0.5000000 -0.5000000), wk = 0.0117188 k( 26) = ( 0.2500000 0.2500000 0.2500000), wk = 0.0156250 k( 27) = ( 0.2500000 0.2500000 0.3750000), wk = 0.0468750 k( 28) = ( 0.2500000 0.2500000 -0.5000000), wk = 0.0234375 k( 29) = ( 0.2500000 0.3750000 0.3750000), wk = 0.0468750 k( 30) = ( 0.2500000 0.3750000 -0.5000000), wk = 0.0468750 k( 31) = ( 0.2500000 -0.5000000 -0.5000000), wk = 0.0117188 k( 32) = ( 0.3750000 0.3750000 0.3750000), wk = 0.0156250 k( 33) = ( 0.3750000 0.3750000 -0.5000000), wk = 0.0234375 k( 34) = ( 0.3750000 -0.5000000 -0.5000000), wk = 0.0117188 k( 35) = ( -0.5000000 -0.5000000 -0.5000000), wk = 0.0019531 Dense grid: 23871 G-vectors FFT dimensions: ( 36, 36, 36) Smooth grid: 10779 G-vectors FFT dimensions: ( 27, 27, 27) Largest allocated arrays est. size (Mb) dimensions Kohn-Sham Wavefunctions 0.05 Mb ( 76, 40) NL pseudopotentials 0.06 Mb ( 38, 110) Each V/rho on FFT grid 0.02 Mb ( 1296) Each G-vector array 0.01 Mb ( 664) G-vector shells 0.00 Mb ( 182) Largest temporary arrays est. size (Mb) dimensions Auxiliary wavefunctions 0.19 Mb ( 76, 160) Each subspace H/S matrix 0.02 Mb ( 40, 40) Each matrix 0.13 Mb ( 110, 2, 40) Arrays for rho mixing 0.16 Mb ( 1296, 8) Check: negative/imaginary core charge= -0.000004 0.000000 Initial potential from superposition of free atoms starting charge 31.99459, renormalised to 32.00000 Starting wfc are 48 randomized atomic wfcs total cpu time spent up to now is 3.4 secs per-process dynamical memory: 28.7 Mb Self-consistent Calculation iteration # 1 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.00E-02, avg # of iterations = 7.7 total cpu time spent up to now is 6.6 secs total energy = -183.68919274 Ry Harris-Foulkes estimate = -184.37855419 Ry estimated scf accuracy < 0.96465192 Ry iteration # 2 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.01E-03, avg # of iterations = 5.1 total cpu time spent up to now is 9.1 secs total energy = -183.98133651 Ry Harris-Foulkes estimate = -184.30905542 Ry estimated scf accuracy < 0.61977563 Ry iteration # 3 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.94E-03, avg # of iterations = 2.3 total cpu time spent up to now is 10.5 secs total energy = -184.04729470 Ry Harris-Foulkes estimate = -184.06442047 Ry estimated scf accuracy < 0.04129988 Ry iteration # 4 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.29E-04, avg # of iterations = 5.5 total cpu time spent up to now is 13.4 secs total energy = -184.11628243 Ry Harris-Foulkes estimate = -184.13024990 Ry estimated scf accuracy < 0.03273346 Ry iteration # 5 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.02E-04, avg # of iterations = 1.1 total cpu time spent up to now is 14.7 secs total energy = -184.11593192 Ry Harris-Foulkes estimate = -184.11820856 Ry estimated scf accuracy < 0.00611232 Ry iteration # 6 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.91E-05, avg # of iterations = 4.6 total cpu time spent up to now is 17.1 secs total energy = -184.12019002 Ry Harris-Foulkes estimate = -184.12019384 Ry estimated scf accuracy < 0.00039131 Ry iteration # 7 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap c_bands: 1 eigenvalues not converged ethr = 1.22E-06, avg # of iterations = 5.4 total cpu time spent up to now is 19.3 secs total energy = -184.12006061 Ry Harris-Foulkes estimate = -184.12022376 Ry estimated scf accuracy < 0.00042139 Ry iteration # 8 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.22E-06, avg # of iterations = 1.2 total cpu time spent up to now is 20.5 secs total energy = -184.12001188 Ry Harris-Foulkes estimate = -184.12008143 Ry estimated scf accuracy < 0.00010461 Ry iteration # 9 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.27E-07, avg # of iterations = 3.9 total cpu time spent up to now is 22.8 secs total energy = -184.12009403 Ry Harris-Foulkes estimate = -184.12010902 Ry estimated scf accuracy < 0.00007246 Ry iteration # 10 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.26E-07, avg # of iterations = 1.0 total cpu time spent up to now is 24.1 secs total energy = -184.12007618 Ry Harris-Foulkes estimate = -184.12009475 Ry estimated scf accuracy < 0.00004387 Ry iteration # 11 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.37E-07, avg # of iterations = 3.1 total cpu time spent up to now is 25.8 secs total energy = -184.12008360 Ry Harris-Foulkes estimate = -184.12008411 Ry estimated scf accuracy < 0.00000101 Ry iteration # 12 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.16E-09, avg # of iterations = 4.8 total cpu time spent up to now is 28.2 secs total energy = -184.12008508 Ry Harris-Foulkes estimate = -184.12008515 Ry estimated scf accuracy < 0.00000013 Ry iteration # 13 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 4.14E-10, avg # of iterations = 3.4 total cpu time spent up to now is 30.1 secs End of self-consistent calculation k = 0.0000 0.0000 0.0000 ( 1357 PWs) bands (ev): -23.0155 -23.0155 -7.5392 -7.5392 -4.3548 -4.3548 -3.9971 -3.9971 -3.9971 -3.9971 -2.7368 -2.7368 -2.7368 -2.7368 6.4553 6.4553 6.4904 6.4904 6.4904 6.4904 12.8719 12.8719 12.8719 12.8719 12.8891 12.8891 13.9064 13.9064 13.9625 13.9625 13.9625 13.9625 20.1603 20.1603 20.1603 20.1603 21.5036 21.5036 21.5036 21.5095 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.0000 0.1250 ( 1341 PWs) bands (ev): -23.0037 -23.0037 -7.5608 -7.5608 -4.4019 -4.4019 -4.1009 -4.1009 -3.9753 -3.9753 -2.7142 -2.7142 -2.6129 -2.6129 6.4869 6.4869 6.5094 6.5094 6.6237 6.6237 12.5778 12.5778 12.6561 12.6561 12.6694 12.6694 13.5651 13.5651 13.7746 13.7746 13.8080 13.8080 20.4607 20.4607 20.6154 20.6154 21.6206 21.6206 21.9907 21.9907 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.0000 0.2500 ( 1318 PWs) bands (ev): -22.9750 -22.9750 -7.6344 -7.6344 -4.5460 -4.5460 -4.1415 -4.1415 -3.9220 -3.9220 -2.6587 -2.6587 -2.4912 -2.4912 6.5375 6.5375 6.5525 6.5525 7.0711 7.0711 11.9541 11.9541 12.1981 12.1981 12.2167 12.2167 12.6352 12.6352 13.4226 13.4226 13.4543 13.4543 21.2670 21.2670 21.6356 21.6356 21.9261 21.9261 23.1440 23.1440 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.0000 0.3750 ( 1326 PWs) bands (ev): -22.9460 -22.9460 -7.7370 -7.7370 -4.5987 -4.5987 -4.1174 -4.1174 -3.8678 -3.8678 -2.6019 -2.6019 -2.5204 -2.5204 6.5828 6.5828 6.5904 6.5904 7.7479 7.7479 11.4222 11.4222 11.5612 11.5612 11.8190 11.8190 11.8461 11.8461 13.0814 13.0814 13.1075 13.1075 22.2676 22.2676 22.2924 22.2924 22.5961 22.5961 24.3246 24.3246 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.0000-0.5000 ( 1342 PWs) bands (ev): -22.9340 -22.9340 -7.7872 -7.7872 -4.5866 -4.5866 -4.1054 -4.1054 -3.8451 -3.8451 -2.5780 -2.5780 -2.5667 -2.5667 6.6000 6.6000 6.6041 6.6041 8.1728 8.1728 10.9924 10.9924 11.2210 11.2210 11.6829 11.6829 11.7149 11.7149 12.9388 12.9388 12.9618 12.9618 22.4710 22.4710 22.7868 22.7868 22.9857 22.9857 24.8409 24.8409 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.1250 0.1250 ( 1317 PWs) bands (ev): -22.9922 -22.9922 -7.5568 -7.5568 -4.6039 -4.6039 -4.1000 -4.1000 -3.8734 -3.8734 -2.6847 -2.6847 -2.5617 -2.5617 6.1875 6.1875 6.5314 6.5314 7.1192 7.1192 11.9421 11.9421 12.4607 12.4607 12.8626 12.8626 13.0862 13.0862 13.6119 13.6119 13.9026 13.9026 20.7680 20.7680 20.8270 20.8270 22.0529 22.0529 22.1307 22.1307 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.1250 0.2500 ( 1315 PWs) bands (ev): -22.9643 -22.9643 -7.5698 -7.5698 -4.8960 -4.8960 -4.0538 -4.0538 -3.7194 -3.7194 -2.7275 -2.7275 -2.4730 -2.4730 6.0922 6.0922 6.6098 6.6098 7.7556 7.7556 11.1147 11.1147 12.0273 12.0273 12.2729 12.2729 12.7814 12.7814 13.2072 13.2072 13.6800 13.6800 21.4446 21.4446 21.6981 21.6981 22.3494 22.3494 23.2099 23.2100 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.1250 0.3750 ( 1334 PWs) bands (ev): -22.9361 -22.9361 -7.6186 -7.6186 -5.0260 -5.0260 -4.0029 -4.0029 -3.5679 -3.5679 -2.8100 -2.8100 -2.4999 -2.4999 6.2050 6.2050 6.6875 6.6875 8.3793 8.3793 10.3908 10.3908 11.5540 11.5540 11.6666 11.6666 12.6701 12.6701 12.8103 12.8103 13.2248 13.2248 22.4096 22.4096 22.6467 22.6467 22.6608 22.6608 24.1652 24.1654 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.1250-0.5000 ( 1334 PWs) bands (ev): -22.9243 -22.9243 -7.6496 -7.6496 -5.0413 -5.0413 -3.9818 -3.9818 -3.4979 -3.4979 -2.8577 -2.8577 -2.5389 -2.5389 6.2929 6.2929 6.7190 6.7190 8.7232 8.7232 10.0236 10.0236 11.2613 11.2613 11.5384 11.5384 12.6424 12.6424 12.7466 12.7466 12.8854 12.8854 22.8019 22.8019 22.9250 22.9250 23.0894 23.0894 24.4816 24.4816 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.2500 0.2500 ( 1318 PWs) bands (ev): -22.9382 -22.9382 -7.4173 -7.4173 -5.3406 -5.3406 -3.9949 -3.9949 -3.3984 -3.3984 -3.0136 -3.0136 -2.4002 -2.4002 5.7934 5.7934 6.7767 6.7767 8.6843 8.6843 10.0647 10.0647 11.6309 11.6309 11.9622 11.9622 12.6697 12.6697 12.8269 12.8269 13.9537 13.9537 21.7126 21.7126 22.4179 22.4179 23.3178 23.3178 23.4088 23.4088 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.2500 0.3750 ( 1330 PWs) bands (ev): -22.9120 -22.9120 -7.2874 -7.2874 -5.5703 -5.5703 -3.9490 -3.9490 -3.4171 -3.4171 -3.0757 -3.0757 -2.4093 -2.4093 5.7920 5.7920 6.9614 6.9614 9.1975 9.1975 9.4774 9.4774 11.2926 11.2926 11.6925 11.6925 12.1301 12.1301 12.7431 12.7431 13.9266 13.9266 22.4083 22.4083 23.2889 23.2889 23.5353 23.5353 23.9605 23.9605 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.2500-0.5000 ( 1328 PWs) bands (ev): -22.9010 -22.9010 -7.2490 -7.2490 -5.6048 -5.6048 -3.9339 -3.9339 -3.5902 -3.5902 -2.9349 -2.9349 -2.4600 -2.4600 5.8531 5.8531 7.0443 7.0443 8.8783 8.8783 9.7662 9.7662 11.1754 11.1754 11.5967 11.5967 11.8943 11.8943 12.6949 12.6949 13.8424 13.8424 22.9541 22.9541 23.6127 23.6127 23.7120 23.7120 23.8399 23.8399 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.3750 0.3750 ( 1314 PWs) bands (ev): -22.8876 -22.8876 -6.8550 -6.8550 -5.9240 -5.9240 -4.1431 -4.1431 -3.8897 -3.8897 -2.7119 -2.7119 -2.3496 -2.3496 5.5956 5.5956 7.2990 7.2990 8.3910 8.3910 10.3784 10.3784 10.9569 10.9569 11.4184 11.4184 11.8395 11.8395 12.5495 12.5495 14.4309 14.4309 22.6562 22.6562 23.6803 23.6803 24.0734 24.0735 24.4224 24.4453 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.3750-0.5000 ( 1324 PWs) bands (ev): -22.8775 -22.8775 -6.6379 -6.6379 -5.9957 -5.9957 -4.5218 -4.5218 -3.8775 -3.8775 -2.5402 -2.5402 -2.3636 -2.3636 5.5505 5.5505 7.4688 7.4688 8.0755 8.0755 10.7852 10.7852 10.8410 10.8410 11.0878 11.0878 11.9382 11.9382 12.3800 12.3800 14.5848 14.5848 23.0228 23.0228 23.3502 23.3502 24.4493 24.4493 24.4624 24.4624 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000-0.5000-0.5000 ( 1356 PWs) bands (ev): -22.8678 -22.8678 -6.1887 -6.1887 -6.0876 -6.0876 -5.1375 -5.1375 -3.8624 -3.8624 -2.4235 -2.4235 -2.2943 -2.2943 5.4430 5.4430 7.6995 7.6995 7.7849 7.7849 10.7082 10.7082 10.7087 10.7087 11.3566 11.3566 12.0807 12.0807 12.0816 12.0816 14.8452 14.8452 23.0772 23.0772 23.1737 23.1737 24.8123 24.8152 24.8205 24.8327 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1250 0.1250 0.1250 ( 1319 PWs) bands (ev): -22.9810 -22.9810 -7.5354 -7.5354 -4.6167 -4.6167 -4.4125 -4.4125 -3.6364 -3.6364 -2.6283 -2.6283 -2.5747 -2.5747 5.7712 5.7712 7.1436 7.1436 7.1605 7.1605 11.8235 11.8235 11.8298 11.8298 12.4682 12.4682 13.1566 13.1566 13.7878 13.7878 13.8216 13.8216 20.9527 20.9527 20.9593 20.9593 22.2460 22.2460 22.6707 22.6709 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1250 0.1250 0.2500 ( 1335 PWs) bands (ev): -22.9539 -22.9539 -7.5018 -7.5018 -4.9513 -4.9513 -4.3447 -4.3447 -3.4507 -3.4507 -2.7114 -2.7114 -2.5283 -2.5283 5.5421 5.5421 7.2335 7.2335 7.9667 7.9667 11.0551 11.0551 11.1964 11.1964 11.9256 11.9256 13.1364 13.1364 13.5404 13.5404 13.6197 13.6197 21.5878 21.5878 21.6243 21.6243 22.6846 22.6846 23.2891 23.2891 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1250 0.1250 0.3750 ( 1330 PWs) bands (ev): -22.9264 -22.9264 -7.5018 -7.5018 -5.1638 -5.1638 -4.1641 -4.1641 -3.3150 -3.3150 -2.8472 -2.8472 -2.6152 -2.6152 5.5975 5.5975 7.3175 7.3175 8.6686 8.6686 10.3028 10.3028 10.5311 10.5311 11.9148 11.9148 12.9446 12.9446 13.0469 13.0469 13.2445 13.2445 22.4188 22.4188 22.5668 22.5668 23.1396 23.1396 24.0550 24.0550 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1250 0.1250-0.5000 ( 1310 PWs) bands (ev): -22.9149 -22.9149 -7.5135 -7.5135 -5.2119 -5.2119 -4.0727 -4.0727 -3.2454 -3.2454 -2.9205 -2.9205 -2.7008 -2.7008 5.6801 5.6801 7.3529 7.3529 9.0023 9.0023 9.8650 9.8650 10.3503 10.3503 12.1593 12.1593 12.5452 12.5452 12.8530 12.8530 13.1105 13.1105 22.7630 22.7630 23.0447 23.0447 23.4641 23.4641 24.3793 24.3794 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1250 0.2500 0.2500 ( 1328 PWs) bands (ev): -22.9285 -22.9285 -7.3351 -7.3351 -5.2477 -5.2477 -4.3867 -4.3867 -3.2147 -3.2147 -2.9336 -2.9336 -2.5111 -2.5111 5.1335 5.1335 7.6491 7.6491 8.7316 8.7316 10.1000 10.1000 11.0974 11.0974 11.1370 11.1370 13.3051 13.3051 13.3231 13.3231 13.9042 13.9042 21.8310 21.8310 22.1765 22.1765 23.1733 23.1733 23.8437 23.8437 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1250 0.2500 0.3750 ( 1330 PWs) bands (ev): -22.9029 -22.9029 -7.1753 -7.1753 -5.5114 -5.5114 -4.2101 -4.2101 -3.3368 -3.3368 -3.0045 -3.0045 -2.5637 -2.5637 5.0552 5.0552 7.8567 7.8567 9.2638 9.2638 9.5160 9.5160 10.5239 10.5239 11.2525 11.2525 12.9085 12.9085 13.2014 13.2014 13.9213 13.9213 22.5007 22.5007 22.9418 22.9418 23.6402 23.6402 24.1201 24.1201 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1250 0.2500-0.5000 ( 1318 PWs) bands (ev): -22.8922 -22.8922 -7.1177 -7.1177 -5.5829 -5.5829 -4.0775 -4.0775 -3.5559 -3.5559 -2.8905 -2.8905 -2.6569 -2.6569 5.0859 5.0859 7.9373 7.9373 8.9506 8.9506 9.7812 9.7812 10.3006 10.3006 11.4717 11.4717 12.6089 12.6089 13.1261 13.1261 13.8651 13.8651 22.9964 22.9964 23.2925 23.2925 23.8141 23.8141 24.1455 24.1455 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1250 0.3750 0.3750 ( 1324 PWs) bands (ev): -22.8791 -22.8791 -6.7447 -6.7447 -5.8133 -5.8133 -4.2284 -4.2284 -3.9066 -3.9066 -2.7896 -2.7896 -2.5098 -2.5098 4.7819 4.7819 8.2150 8.2150 8.5334 8.5334 10.2150 10.2150 10.6099 10.6099 10.7958 10.7958 12.7622 12.7622 13.0290 13.0290 14.4537 14.4537 22.7495 22.7495 23.6156 23.6156 23.6749 23.6749 24.2433 24.2433 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1250 0.3750-0.5000 ( 1330 PWs) bands (ev): -22.8692 -22.8692 -6.5151 -6.5151 -5.8998 -5.8998 -4.4466 -4.4466 -4.0022 -4.0022 -2.6704 -2.6704 -2.5363 -2.5363 4.7079 4.7079 8.2576 8.2576 8.3739 8.3739 10.3078 10.3078 10.4239 10.4239 11.0840 11.0840 12.6636 12.6636 12.9079 12.9079 14.6141 14.6141 23.1351 23.1351 23.3086 23.3086 23.9824 23.9824 24.4584 24.4585 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1250-0.5000-0.5000 ( 1332 PWs) bands (ev): -22.8597 -22.8597 -6.0744 -6.0744 -5.9712 -5.9712 -5.0442 -5.0442 -3.9709 -3.9709 -2.6026 -2.6026 -2.4777 -2.4777 4.5759 4.5759 8.0130 8.0130 8.5943 8.5943 10.2861 10.2861 10.2961 10.2961 11.3637 11.3637 12.7087 12.7087 12.7159 12.7159 14.8764 14.8764 23.1195 23.1195 23.2060 23.2060 24.4396 24.4396 24.4487 24.4487 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500 0.2500 0.2500 ( 1319 PWs) bands (ev): -22.9047 -22.9047 -7.1175 -7.1175 -5.0429 -5.0429 -4.8942 -4.8942 -3.1159 -3.1159 -2.8489 -2.8489 -2.7918 -2.7918 4.4988 4.4988 8.8547 8.8547 8.8602 8.8602 9.9414 9.9414 10.3828 10.3828 10.3929 10.3929 13.7445 13.7445 13.7702 13.7702 13.8810 13.8810 22.2052 22.2052 22.2176 22.2176 23.2275 23.2275 24.3097 24.3135 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500 0.2500 0.3750 ( 1332 PWs) bands (ev): -22.8807 -22.8807 -6.8612 -6.8612 -5.4085 -5.4085 -4.5659 -4.5659 -3.3100 -3.3100 -3.0616 -3.0616 -2.8253 -2.8253 4.2171 4.2171 9.0142 9.0142 9.2424 9.2424 9.6805 9.6805 9.8977 9.8977 10.6708 10.6708 13.6484 13.6484 13.7012 13.7012 14.0660 14.0660 22.7679 22.7679 22.7852 22.7852 23.4310 23.4310 24.2775 24.2775 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500 0.2500-0.5000 ( 1332 PWs) bands (ev): -22.8707 -22.8707 -6.7366 -6.7366 -5.5718 -5.5718 -4.2734 -4.2734 -3.6115 -3.6115 -3.1091 -3.1091 -2.8316 -2.8316 4.1568 4.1568 8.9640 8.9640 9.1022 9.1022 9.7092 9.7092 9.8538 9.8538 11.0269 11.0269 13.5209 13.5209 13.6022 13.6022 14.0892 14.0892 23.0382 23.0383 23.3676 23.3676 23.6149 23.6149 23.9174 23.9174 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500 0.3750 0.3750 ( 1338 PWs) bands (ev): -22.8584 -22.8584 -6.4325 -6.4325 -5.4920 -5.4920 -4.5699 -4.5699 -3.7765 -3.7765 -3.0660 -3.0660 -2.9330 -2.9330 3.6920 3.6920 8.8637 8.8637 9.4899 9.4899 9.8184 9.8184 9.9929 9.9929 10.7420 10.7420 13.7334 13.7334 13.8294 13.8294 14.5266 14.5266 22.9373 22.9373 23.1944 23.1944 23.3019 23.3019 24.0468 24.0468 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500 0.3750-0.5000 ( 1338 PWs) bands (ev): -22.8491 -22.8491 -6.1595 -6.1595 -5.6347 -5.6347 -4.3048 -4.3048 -4.2275 -4.2275 -3.1124 -3.1124 -2.9303 -2.9303 3.5152 3.5152 8.6930 8.6930 9.6522 9.6522 9.7144 9.7144 9.9889 9.9889 11.1112 11.1112 13.7361 13.7361 13.7813 13.7813 14.6932 14.6932 23.1303 23.1303 23.2572 23.2572 23.6133 23.6133 23.6725 23.6725 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500-0.5000-0.5000 ( 1332 PWs) bands (ev): -22.8401 -22.8401 -5.7419 -5.7419 -5.6310 -5.6310 -4.7993 -4.7993 -4.2211 -4.2211 -3.0898 -3.0898 -2.9772 -2.9772 3.2831 3.2831 8.5637 8.5637 9.7585 9.7585 9.7804 9.7804 9.9548 9.9548 11.3808 11.3808 13.7713 13.7713 13.7833 13.7833 14.9532 14.9532 22.9163 22.9163 23.5412 23.5412 23.5930 23.5930 23.5993 23.5993 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3750 0.3750 0.3750 ( 1337 PWs) bands (ev): -22.8376 -22.8376 -5.9844 -5.9844 -5.0511 -5.0511 -4.9179 -4.9179 -3.6818 -3.6818 -3.5583 -3.5583 -3.3349 -3.3349 2.9143 2.9143 9.0905 9.0905 9.5115 9.5115 9.5359 9.5359 10.7613 10.7613 10.7647 10.7647 14.3342 14.3342 14.3518 14.3518 14.6955 14.6955 22.9201 22.9201 22.9799 22.9799 22.9953 22.9953 24.1124 24.1199 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3750 0.3750-0.5000 ( 1326 PWs) bands (ev): -22.8289 -22.8289 -5.6231 -5.6231 -5.3012 -5.3012 -4.4716 -4.4716 -4.1780 -4.1780 -3.6490 -3.6490 -3.4049 -3.4049 2.6298 2.6298 9.0752 9.0752 9.4225 9.4225 9.5568 9.5568 10.7764 10.7764 11.2000 11.2000 14.4491 14.4491 14.5247 14.5247 14.8387 14.8387 22.8069 22.8069 22.9200 22.9200 22.9989 22.9989 23.8762 23.8762 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3750-0.5000-0.5000 ( 1352 PWs) bands (ev): -22.8205 -22.8205 -5.2279 -5.2279 -5.0949 -5.0949 -4.5181 -4.5181 -4.4526 -4.4526 -3.7595 -3.7595 -3.6688 -3.6688 2.2982 2.2982 9.1175 9.1175 9.4392 9.4392 9.4694 9.4694 11.0051 11.0051 11.3980 11.3980 14.6850 14.6850 14.6989 14.6989 15.0328 15.0328 22.5990 22.5990 22.7741 22.7741 22.7810 22.7810 23.9261 23.9267 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.5000-0.5000-0.5000 ( 1328 PWs) bands (ev): -22.8123 -22.8123 -4.7737 -4.7737 -4.4367 -4.4367 -4.4367 -4.4367 -4.3925 -4.3925 -4.3848 -4.3848 -4.3848 -4.3848 1.9241 1.9241 9.3164 9.3164 9.3688 9.3688 9.3688 9.3688 11.4053 11.4053 11.4053 11.4053 15.0524 15.0524 15.0733 15.0733 15.0733 15.0733 22.4297 22.4297 22.4297 22.4297 22.4386 22.4386 24.1018 24.1018 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 the Fermi energy is 18.8793 ev ! total energy = -184.12008512 Ry Harris-Foulkes estimate = -184.12008512 Ry estimated scf accuracy < 3.6E-09 Ry The total energy is the sum of the following terms: one-electron contribution = -1.58654258 Ry hartree contribution = 27.75721355 Ry xc contribution = -42.48449999 Ry ewald contribution = -167.80625610 Ry smearing contrib. (-TS) = 0.00000000 Ry convergence has been achieved in 13 iterations Writing output data file CaSiO3.save init_run : 0.76s CPU 1.13s WALL ( 1 calls) electrons : 23.22s CPU 26.98s WALL ( 1 calls) Called by init_run: wfcinit : 0.43s CPU 0.59s WALL ( 1 calls) potinit : 0.01s CPU 0.01s WALL ( 1 calls) Called by electrons: c_bands : 19.92s CPU 23.07s WALL ( 13 calls) sum_band : 2.82s CPU 2.89s WALL ( 13 calls) v_of_rho : 0.01s CPU 0.02s WALL ( 14 calls) v_h : 0.00s CPU 0.00s WALL ( 14 calls) v_xc : 0.01s CPU 0.01s WALL ( 14 calls) newd : 0.47s CPU 0.47s WALL ( 14 calls) mix_rho : 0.01s CPU 0.01s WALL ( 13 calls) Called by c_bands: init_us_2 : 0.04s CPU 0.06s WALL ( 945 calls) cegterg : 19.44s CPU 19.88s WALL ( 455 calls) Called by sum_band: sum_band:bec : 0.99s CPU 1.02s WALL ( 455 calls) addusdens : 0.21s CPU 0.22s WALL ( 13 calls) Called by *egterg: h_psi : 8.57s CPU 8.85s WALL ( 2205 calls) s_psi : 0.57s CPU 0.63s WALL ( 2205 calls) g_psi : 0.02s CPU 0.02s WALL ( 1715 calls) cdiaghg : 9.10s CPU 9.29s WALL ( 2170 calls) cegterg:over : 0.52s CPU 0.50s WALL ( 1715 calls) cegterg:upda : 0.38s CPU 0.33s WALL ( 1715 calls) cegterg:last : 0.16s CPU 0.13s WALL ( 464 calls) cdiaghg:chol : 0.39s CPU 0.48s WALL ( 2170 calls) cdiaghg:inve : 0.26s CPU 0.27s WALL ( 2170 calls) cdiaghg:para : 0.52s CPU 0.54s WALL ( 4340 calls) Called by h_psi: h_psi:vloc : 7.12s CPU 7.32s WALL ( 2205 calls) h_psi:vnl : 1.45s CPU 1.52s WALL ( 2205 calls) add_vuspsi : 0.72s CPU 0.79s WALL ( 2205 calls) General routines calbec : 0.93s CPU 0.96s WALL ( 2660 calls) fft : 0.03s CPU 0.03s WALL ( 418 calls) ffts : 0.00s CPU 0.01s WALL ( 108 calls) fftw : 8.03s CPU 8.25s WALL ( 244036 calls) interpolate : 0.00s CPU 0.02s WALL ( 108 calls) Parallel routines fft_scatter : 4.50s CPU 4.74s WALL ( 244562 calls) PWSCF : 26.76s CPU 38.79s WALL This run was terminated on: 16:27:27 5Jan2017 =------------------------------------------------------------------------------= JOB DONE. =------------------------------------------------------------------------------=