Program PWSCF v.6.3MaX starts on 16May2019 at 9:36:53 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); "P. Giannozzi et al., J. Phys.:Condens. Matter 29 465901 (2017); 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 & OpenMP), running on 12 processor cores Number of MPI processes: 12 Threads/MPI process: 1 MPI processes distributed on 1 nodes R & G space division: proc/nbgrp/npool/nimage = 12 Waiting for input... Reading input from standard input Warning: card &IONS ignored Warning: card / ignored 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 Atomic positions and unit cell read from directory: ./SI.save/ file Si.pbe-mt_fhi.UPF: wavefunction(s) 4f renormalized Subspace diagonalization in iterative solution of the eigenvalue problem: one sub-group per band group will be used scalapack distributed-memory algorithm (size of sub-group: 2* 2 procs) Parallelization info -------------------- sticks: dense smooth PW G-vecs: dense smooth PW Min 275 275 76 10525 10525 1493 Max 276 276 77 10528 10528 1495 Sum 3307 3307 913 126309 126309 17933 bravais-lattice index = 2 lattice parameter (alat) = 28.3459 a.u. unit-cell volume = 5693.9140 (a.u.)^3 number of atoms/cell = 2 number of atomic types = 1 number of electrons = 8.00 number of Kohn-Sham states= 8 kinetic-energy cutoff = 30.0000 Ry charge density cutoff = 120.0000 Ry Exchange-correlation = PBE ( 1 4 3 4 0 0) celldm(1)= 28.345903 celldm(2)= 0.000000 celldm(3)= 0.000000 celldm(4)= 0.000000 celldm(5)= 0.000000 celldm(6)= 0.000000 crystal axes: (cart. coord. in units of alat) a(1) = ( -0.500000 0.000000 0.500000 ) a(2) = ( 0.000000 0.500000 0.500000 ) a(3) = ( -0.500000 0.500000 0.000000 ) reciprocal axes: (cart. coord. in units 2 pi/alat) b(1) = ( -1.000000 -1.000000 1.000000 ) b(2) = ( 1.000000 1.000000 1.000000 ) b(3) = ( -1.000000 1.000000 -1.000000 ) PseudoPot. # 1 for Si read from file: ./Si.pbe-mt_fhi.UPF MD5 check sum: 259057c2adf9952f9ced37ae3d9e311d Pseudo is Norm-conserving, Zval = 4.0 Generated using FHI98PP, converted with fhi2upf.x v.5.0.2 Using radial grid of 495 points, 3 beta functions with: l(1) = 0 l(2) = 1 l(3) = 3 atomic species valence mass pseudopotential Si 4.00 28.08600 Si( 1.00) 48 Sym. Ops., with inversion, found (24 have fractional translation) 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) = ( 0 1 -1 ) ( 1 0 -1 ) ( 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 ) ( -1 0 1 ) ( -1 1 0 ) 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) = ( 0 -1 1 ) ( 0 -1 0 ) ( 1 -1 0 ) 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 ) f =( -0.2500000 ) ( -1 0 0 ) ( -0.2500000 ) ( 0 0 -1 ) ( -0.2500000 ) cart. s( 5) = ( 0.0000000 1.0000000 0.0000000 ) f =( 0.2500000 ) ( 1.0000000 0.0000000 -0.0000000 ) ( -0.2500000 ) ( 0.0000000 0.0000000 -1.0000000 ) ( -0.2500000 ) isym = 6 180 deg rotation - cart. axis [1,-1,0] cryst. s( 6) = ( -1 0 1 ) f =( -0.2500000 ) ( 0 -1 1 ) ( -0.2500000 ) ( 0 0 1 ) ( -0.2500000 ) cart. s( 6) = ( -0.0000000 -1.0000000 0.0000000 ) f =( 0.2500000 ) ( -1.0000000 -0.0000000 -0.0000000 ) ( -0.2500000 ) ( -0.0000000 -0.0000000 -1.0000000 ) ( -0.2500000 ) isym = 7 90 deg rotation - cart. axis [0,0,-1] cryst. s( 7) = ( 0 1 0 ) f =( -0.2500000 ) ( 0 1 -1 ) ( -0.2500000 ) ( -1 1 0 ) ( -0.2500000 ) cart. s( 7) = ( -0.0000000 1.0000000 -0.0000000 ) f =( 0.2500000 ) ( -1.0000000 0.0000000 0.0000000 ) ( -0.2500000 ) ( -0.0000000 0.0000000 1.0000000 ) ( -0.2500000 ) isym = 8 90 deg rotation - cart. axis [0,0,1] cryst. s( 8) = ( 1 0 -1 ) f =( -0.2500000 ) ( 1 0 0 ) ( -0.2500000 ) ( 1 -1 0 ) ( -0.2500000 ) cart. s( 8) = ( 0.0000000 -1.0000000 -0.0000000 ) f =( 0.2500000 ) ( 1.0000000 -0.0000000 0.0000000 ) ( -0.2500000 ) ( 0.0000000 -0.0000000 1.0000000 ) ( -0.2500000 ) isym = 9 180 deg rotation - cart. axis [1,0,1] cryst. s( 9) = ( -1 0 0 ) f =( -0.2500000 ) ( 0 0 -1 ) ( -0.2500000 ) ( 0 -1 0 ) ( -0.2500000 ) cart. s( 9) = ( -0.0000000 -0.0000000 1.0000000 ) f =( 0.2500000 ) ( 0.0000000 -1.0000000 0.0000000 ) ( -0.2500000 ) ( 1.0000000 -0.0000000 0.0000000 ) ( -0.2500000 ) isym = 10 180 deg rotation - cart. axis [-1,0,1] cryst. s(10) = ( 1 0 0 ) f =( -0.2500000 ) ( 1 -1 0 ) ( -0.2500000 ) ( 1 0 -1 ) ( -0.2500000 ) cart. s(10) = ( 0.0000000 -0.0000000 -1.0000000 ) f =( 0.2500000 ) ( -0.0000000 -1.0000000 -0.0000000 ) ( -0.2500000 ) ( -1.0000000 -0.0000000 -0.0000000 ) ( -0.2500000 ) isym = 11 90 deg rotation - cart. axis [0,1,0] cryst. s(11) = ( 0 1 -1 ) f =( -0.2500000 ) ( -1 1 0 ) ( -0.2500000 ) ( 0 1 0 ) ( -0.2500000 ) cart. s(11) = ( 0.0000000 0.0000000 1.0000000 ) f =( 0.2500000 ) ( -0.0000000 1.0000000 0.0000000 ) ( -0.2500000 ) ( -1.0000000 0.0000000 0.0000000 ) ( -0.2500000 ) isym = 12 90 deg rotation - cart. axis [0,-1,0] cryst. s(12) = ( 0 -1 1 ) f =( -0.2500000 ) ( 0 0 1 ) ( -0.2500000 ) ( -1 0 1 ) ( -0.2500000 ) cart. s(12) = ( -0.0000000 0.0000000 -1.0000000 ) f =( 0.2500000 ) ( 0.0000000 1.0000000 -0.0000000 ) ( -0.2500000 ) ( 1.0000000 0.0000000 -0.0000000 ) ( -0.2500000 ) isym = 13 180 deg rotation - cart. axis [0,1,1] cryst. s(13) = ( -1 1 0 ) f =( -0.2500000 ) ( 0 1 0 ) ( -0.2500000 ) ( 0 1 -1 ) ( -0.2500000 ) cart. s(13) = ( -1.0000000 -0.0000000 0.0000000 ) f =( 0.2500000 ) ( -0.0000000 0.0000000 1.0000000 ) ( -0.2500000 ) ( -0.0000000 1.0000000 0.0000000 ) ( -0.2500000 ) isym = 14 180 deg rotation - cart. axis [0,1,-1] cryst. s(14) = ( 0 0 -1 ) f =( -0.2500000 ) ( 0 -1 0 ) ( -0.2500000 ) ( -1 0 0 ) ( -0.2500000 ) cart. s(14) = ( -1.0000000 0.0000000 -0.0000000 ) f =( 0.2500000 ) ( -0.0000000 -0.0000000 -1.0000000 ) ( -0.2500000 ) ( -0.0000000 -1.0000000 -0.0000000 ) ( -0.2500000 ) isym = 15 90 deg rotation - cart. axis [-1,0,0] cryst. s(15) = ( 0 0 1 ) f =( -0.2500000 ) ( -1 0 1 ) ( -0.2500000 ) ( 0 -1 1 ) ( -0.2500000 ) cart. s(15) = ( 1.0000000 0.0000000 0.0000000 ) f =( 0.2500000 ) ( 0.0000000 -0.0000000 1.0000000 ) ( -0.2500000 ) ( 0.0000000 -1.0000000 0.0000000 ) ( -0.2500000 ) isym = 16 90 deg rotation - cart. axis [1,0,0] cryst. s(16) = ( 1 -1 0 ) f =( -0.2500000 ) ( 1 0 -1 ) ( -0.2500000 ) ( 1 0 0 ) ( -0.2500000 ) cart. s(16) = ( 1.0000000 -0.0000000 -0.0000000 ) f =( 0.2500000 ) ( 0.0000000 0.0000000 -1.0000000 ) ( -0.2500000 ) ( 0.0000000 1.0000000 -0.0000000 ) ( -0.2500000 ) isym = 17 120 deg rotation - cart. axis [-1,-1,-1] cryst. s(17) = ( -1 0 1 ) ( -1 1 0 ) ( -1 0 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 1 0 ) ( 0 0 1 ) ( 1 0 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) = ( 1 0 -1 ) ( 0 0 -1 ) ( 0 1 -1 ) 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 -1 0 ) ( 1 -1 0 ) ( 0 -1 1 ) 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 0 -1 ) ( 0 1 -1 ) ( 1 0 -1 ) 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) = ( -1 1 0 ) ( -1 0 0 ) ( -1 0 1 ) 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 0 1 ) ( 1 0 0 ) ( 0 1 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) = ( 1 -1 0 ) ( 0 -1 1 ) ( 0 -1 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 ) f =( -0.2500000 ) ( 0 -1 0 ) ( -0.2500000 ) ( 0 0 -1 ) ( -0.2500000 ) cart. s(25) = ( -1.0000000 -0.0000000 0.0000000 ) f =( 0.2500000 ) ( -0.0000000 -1.0000000 -0.0000000 ) ( -0.2500000 ) ( -0.0000000 -0.0000000 -1.0000000 ) ( -0.2500000 ) isym = 26 inv. 180 deg rotation - cart. axis [0,0,1] cryst. s(26) = ( 0 -1 1 ) f =( -0.2500000 ) ( -1 0 1 ) ( -0.2500000 ) ( 0 0 1 ) ( -0.2500000 ) cart. s(26) = ( 1.0000000 0.0000000 0.0000000 ) f =( 0.2500000 ) ( 0.0000000 1.0000000 -0.0000000 ) ( -0.2500000 ) ( 0.0000000 0.0000000 -1.0000000 ) ( -0.2500000 ) isym = 27 inv. 180 deg rotation - cart. axis [0,1,0] cryst. s(27) = ( 1 0 0 ) f =( -0.2500000 ) ( 1 0 -1 ) ( -0.2500000 ) ( 1 -1 0 ) ( -0.2500000 ) cart. s(27) = ( 1.0000000 -0.0000000 -0.0000000 ) f =( 0.2500000 ) ( 0.0000000 -1.0000000 0.0000000 ) ( -0.2500000 ) ( 0.0000000 -0.0000000 1.0000000 ) ( -0.2500000 ) isym = 28 inv. 180 deg rotation - cart. axis [1,0,0] cryst. s(28) = ( 0 1 -1 ) f =( -0.2500000 ) ( 0 1 0 ) ( -0.2500000 ) ( -1 1 0 ) ( -0.2500000 ) cart. s(28) = ( -1.0000000 0.0000000 -0.0000000 ) f =( 0.2500000 ) ( -0.0000000 1.0000000 0.0000000 ) ( -0.2500000 ) ( -0.0000000 0.0000000 1.0000000 ) ( -0.2500000 ) 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) = ( 1 0 -1 ) ( 0 1 -1 ) ( 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 ) ( 0 -1 1 ) ( 1 -1 0 ) 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) = ( -1 0 1 ) ( -1 0 0 ) ( -1 1 0 ) 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) = ( 1 0 0 ) ( 0 0 1 ) ( 0 1 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) = ( -1 0 0 ) ( -1 1 0 ) ( -1 0 1 ) 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 -1 1 ) ( 1 -1 0 ) ( 0 -1 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 1 -1 ) ( 0 0 -1 ) ( 1 0 -1 ) 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 -1 0 ) ( 0 -1 0 ) ( 0 -1 1 ) 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) = ( 0 0 1 ) ( 0 1 0 ) ( 1 0 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) = ( 0 0 -1 ) ( 1 0 -1 ) ( 0 1 -1 ) 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 1 0 ) ( -1 0 1 ) ( -1 0 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) = ( 1 0 -1 ) f =( -0.2500000 ) ( 1 -1 0 ) ( -0.2500000 ) ( 1 0 0 ) ( -0.2500000 ) cart. s(41) = ( 0.0000000 -1.0000000 -0.0000000 ) f =( 0.2500000 ) ( -0.0000000 -0.0000000 -1.0000000 ) ( -0.2500000 ) ( -1.0000000 -0.0000000 -0.0000000 ) ( -0.2500000 ) isym = 42 inv. 120 deg rotation - cart. axis [-1,1,1] cryst. s(42) = ( 0 -1 0 ) f =( -0.2500000 ) ( 0 0 -1 ) ( -0.2500000 ) ( -1 0 0 ) ( -0.2500000 ) cart. s(42) = ( -0.0000000 1.0000000 -0.0000000 ) f =( 0.2500000 ) ( 0.0000000 0.0000000 -1.0000000 ) ( -0.2500000 ) ( 1.0000000 0.0000000 -0.0000000 ) ( -0.2500000 ) isym = 43 inv. 120 deg rotation - cart. axis [1,1,-1] cryst. s(43) = ( -1 0 1 ) f =( -0.2500000 ) ( 0 0 1 ) ( -0.2500000 ) ( 0 -1 1 ) ( -0.2500000 ) cart. s(43) = ( -0.0000000 -1.0000000 0.0000000 ) f =( 0.2500000 ) ( 0.0000000 -0.0000000 1.0000000 ) ( -0.2500000 ) ( 1.0000000 -0.0000000 0.0000000 ) ( -0.2500000 ) isym = 44 inv. 120 deg rotation - cart. axis [1,-1,1] cryst. s(44) = ( 0 1 0 ) f =( -0.2500000 ) ( -1 1 0 ) ( -0.2500000 ) ( 0 1 -1 ) ( -0.2500000 ) cart. s(44) = ( 0.0000000 1.0000000 0.0000000 ) f =( 0.2500000 ) ( -0.0000000 0.0000000 1.0000000 ) ( -0.2500000 ) ( -1.0000000 0.0000000 0.0000000 ) ( -0.2500000 ) isym = 45 inv. 120 deg rotation - cart. axis [1,1,1] cryst. s(45) = ( 0 0 1 ) f =( -0.2500000 ) ( 0 -1 1 ) ( -0.2500000 ) ( -1 0 1 ) ( -0.2500000 ) cart. s(45) = ( -0.0000000 0.0000000 -1.0000000 ) f =( 0.2500000 ) ( -1.0000000 -0.0000000 -0.0000000 ) ( -0.2500000 ) ( -0.0000000 -1.0000000 -0.0000000 ) ( -0.2500000 ) isym = 46 inv. 120 deg rotation - cart. axis [-1,1,-1] cryst. s(46) = ( 1 -1 0 ) f =( -0.2500000 ) ( 1 0 0 ) ( -0.2500000 ) ( 1 0 -1 ) ( -0.2500000 ) cart. s(46) = ( 0.0000000 -0.0000000 -1.0000000 ) f =( 0.2500000 ) ( 1.0000000 0.0000000 -0.0000000 ) ( -0.2500000 ) ( 0.0000000 1.0000000 -0.0000000 ) ( -0.2500000 ) isym = 47 inv. 120 deg rotation - cart. axis [1,-1,-1] cryst. s(47) = ( 0 0 -1 ) f =( -0.2500000 ) ( -1 0 0 ) ( -0.2500000 ) ( 0 -1 0 ) ( -0.2500000 ) cart. s(47) = ( 0.0000000 0.0000000 1.0000000 ) f =( 0.2500000 ) ( 1.0000000 -0.0000000 0.0000000 ) ( -0.2500000 ) ( 0.0000000 -1.0000000 0.0000000 ) ( -0.2500000 ) isym = 48 inv. 120 deg rotation - cart. axis [-1,-1,1] cryst. s(48) = ( -1 1 0 ) f =( -0.2500000 ) ( 0 1 -1 ) ( -0.2500000 ) ( 0 1 0 ) ( -0.2500000 ) cart. s(48) = ( -0.0000000 -0.0000000 1.0000000 ) f =( 0.2500000 ) ( -1.0000000 0.0000000 0.0000000 ) ( -0.2500000 ) ( -0.0000000 1.0000000 0.0000000 ) ( -0.2500000 ) point group O_h (m-3m) there are 10 classes the character table: E 8C3 3C2 6C4 6C2' i 8S6 3s_h 6S4 6s_d A_1g 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 A_2g 1.00 1.00 1.00 -1.00 -1.00 1.00 1.00 1.00 -1.00 -1.00 E_g 2.00 -1.00 2.00 0.00 0.00 2.00 -1.00 2.00 0.00 0.00 T_1g 3.00 0.00 -1.00 1.00 -1.00 3.00 0.00 -1.00 1.00 -1.00 T_2g 3.00 0.00 -1.00 -1.00 1.00 3.00 0.00 -1.00 -1.00 1.00 A_1u 1.00 1.00 1.00 1.00 1.00 -1.00 -1.00 -1.00 -1.00 -1.00 A_2u 1.00 1.00 1.00 -1.00 -1.00 -1.00 -1.00 -1.00 1.00 1.00 E_u 2.00 -1.00 2.00 0.00 0.00 -2.00 1.00 -2.00 0.00 0.00 T_1u 3.00 0.00 -1.00 1.00 -1.00 -3.00 0.00 1.00 -1.00 1.00 T_2u 3.00 0.00 -1.00 -1.00 1.00 -3.00 0.00 1.00 1.00 -1.00 the symmetry operations in each class and the name of the first element: E 1 identity 8C3 17 19 20 18 24 21 22 23 120 deg rotation - cart. axis [-1,-1,-1] 3C2 2 4 3 180 deg rotation - cart. axis [0,0,1] 6C4 7 8 15 16 12 11 90 deg rotation - cart. axis [0,0,-1] 6C2' 5 6 14 13 10 9 180 deg rotation - cart. axis [1,1,0] i 25 inversion 8S6 41 43 44 42 48 45 46 47 inv. 120 deg rotation - cart. axis [-1,-1,-1] 3s_h 26 28 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] 6s_d 29 30 38 37 34 33 inv. 180 deg rotation - cart. axis [1,1,0] Cartesian axes site n. atom positions (alat units) 1 Si tau( 1) = ( 0.0000000 0.0000000 0.0000000 ) 2 Si tau( 2) = ( -0.2500000 0.2500000 0.2500000 ) Crystallographic axes site n. atom positions (cryst. coord.) 1 Si tau( 1) = ( 0.0000000 0.0000000 0.0000000 ) 2 Si tau( 2) = ( 0.2500000 0.2500000 0.2500000 ) number of k points= 100 gaussian smearing, width (Ry)= 0.0010 cart. coord. in units 2pi/alat k( 1) = ( -0.5000000 0.5000000 0.5000000), wk = 0.0200000 k( 2) = ( -0.4888889 0.4888889 0.4888889), wk = 0.0200000 k( 3) = ( -0.4777778 0.4777778 0.4777778), wk = 0.0200000 k( 4) = ( -0.4666667 0.4666667 0.4666667), wk = 0.0200000 k( 5) = ( -0.4555556 0.4555556 0.4555556), wk = 0.0200000 k( 6) = ( -0.4444444 0.4444444 0.4444444), wk = 0.0200000 k( 7) = ( -0.4333333 0.4333333 0.4333333), wk = 0.0200000 k( 8) = ( -0.4222222 0.4222222 0.4222222), wk = 0.0200000 k( 9) = ( -0.4111111 0.4111111 0.4111111), wk = 0.0200000 k( 10) = ( -0.4000000 0.4000000 0.4000000), wk = 0.0200000 k( 11) = ( -0.3888889 0.3888889 0.3888889), wk = 0.0200000 k( 12) = ( -0.3777778 0.3777778 0.3777778), wk = 0.0200000 k( 13) = ( -0.3666667 0.3666667 0.3666667), wk = 0.0200000 k( 14) = ( -0.3555556 0.3555556 0.3555556), wk = 0.0200000 k( 15) = ( -0.3444444 0.3444444 0.3444444), wk = 0.0200000 k( 16) = ( -0.3333333 0.3333333 0.3333333), wk = 0.0200000 k( 17) = ( -0.3222222 0.3222222 0.3222222), wk = 0.0200000 k( 18) = ( -0.3111111 0.3111111 0.3111111), wk = 0.0200000 k( 19) = ( -0.3000000 0.3000000 0.3000000), wk = 0.0200000 k( 20) = ( -0.2888889 0.2888889 0.2888889), wk = 0.0200000 k( 21) = ( -0.2777778 0.2777778 0.2777778), wk = 0.0200000 k( 22) = ( -0.2666667 0.2666667 0.2666667), wk = 0.0200000 k( 23) = ( -0.2555556 0.2555556 0.2555556), wk = 0.0200000 k( 24) = ( -0.2444444 0.2444444 0.2444444), wk = 0.0200000 k( 25) = ( -0.2333333 0.2333333 0.2333333), wk = 0.0200000 k( 26) = ( -0.2222222 0.2222222 0.2222222), wk = 0.0200000 k( 27) = ( -0.2111111 0.2111111 0.2111111), wk = 0.0200000 k( 28) = ( -0.2000000 0.2000000 0.2000000), wk = 0.0200000 k( 29) = ( -0.1888889 0.1888889 0.1888889), wk = 0.0200000 k( 30) = ( -0.1777778 0.1777778 0.1777778), wk = 0.0200000 k( 31) = ( -0.1666667 0.1666667 0.1666667), wk = 0.0200000 k( 32) = ( -0.1555556 0.1555556 0.1555556), wk = 0.0200000 k( 33) = ( -0.1444444 0.1444444 0.1444444), wk = 0.0200000 k( 34) = ( -0.1333333 0.1333333 0.1333333), wk = 0.0200000 k( 35) = ( -0.1222222 0.1222222 0.1222222), wk = 0.0200000 k( 36) = ( -0.1111111 0.1111111 0.1111111), wk = 0.0200000 k( 37) = ( -0.1000000 0.1000000 0.1000000), wk = 0.0200000 k( 38) = ( -0.0888889 0.0888889 0.0888889), wk = 0.0200000 k( 39) = ( -0.0777778 0.0777778 0.0777778), wk = 0.0200000 k( 40) = ( -0.0666667 0.0666667 0.0666667), wk = 0.0200000 k( 41) = ( -0.0555556 0.0555556 0.0555556), wk = 0.0200000 k( 42) = ( -0.0444444 0.0444444 0.0444444), wk = 0.0200000 k( 43) = ( -0.0333333 0.0333333 0.0333333), wk = 0.0200000 k( 44) = ( -0.0222222 0.0222222 0.0222222), wk = 0.0200000 k( 45) = ( -0.0111111 0.0111111 0.0111111), wk = 0.0200000 k( 46) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0200000 k( 47) = ( -0.0185185 -0.0000000 0.0000000), wk = 0.0200000 k( 48) = ( -0.0370370 -0.0000000 0.0000000), wk = 0.0200000 k( 49) = ( -0.0555556 -0.0000000 0.0000000), wk = 0.0200000 k( 50) = ( -0.0740741 -0.0000000 0.0000000), wk = 0.0200000 k( 51) = ( -0.0925926 0.0000000 -0.0000000), wk = 0.0200000 k( 52) = ( -0.1111111 -0.0000000 0.0000000), wk = 0.0200000 k( 53) = ( -0.1296296 -0.0000000 0.0000000), wk = 0.0200000 k( 54) = ( -0.1481481 -0.0000000 0.0000000), wk = 0.0200000 k( 55) = ( -0.1666667 -0.0000000 0.0000000), wk = 0.0200000 k( 56) = ( -0.1851852 0.0000000 -0.0000000), wk = 0.0200000 k( 57) = ( -0.2037037 0.0000000 -0.0000000), wk = 0.0200000 k( 58) = ( -0.2222222 -0.0000000 0.0000000), wk = 0.0200000 k( 59) = ( -0.2407407 -0.0000000 0.0000000), wk = 0.0200000 k( 60) = ( -0.2592593 -0.0000000 0.0000000), wk = 0.0200000 k( 61) = ( -0.2777778 -0.0000000 0.0000000), wk = 0.0200000 k( 62) = ( -0.2962963 -0.0000000 0.0000000), wk = 0.0200000 k( 63) = ( -0.3148148 -0.0000000 0.0000000), wk = 0.0200000 k( 64) = ( -0.3333333 0.0000000 -0.0000000), wk = 0.0200000 k( 65) = ( -0.3518519 0.0000000 -0.0000000), wk = 0.0200000 k( 66) = ( -0.3703704 0.0000000 -0.0000000), wk = 0.0200000 k( 67) = ( -0.3888889 0.0000000 -0.0000000), wk = 0.0200000 k( 68) = ( -0.4074074 0.0000000 -0.0000000), wk = 0.0200000 k( 69) = ( -0.4259259 -0.0000000 0.0000000), wk = 0.0200000 k( 70) = ( -0.4444444 -0.0000000 0.0000000), wk = 0.0200000 k( 71) = ( -0.4629630 -0.0000000 0.0000000), wk = 0.0200000 k( 72) = ( -0.4814815 -0.0000000 0.0000000), wk = 0.0200000 k( 73) = ( -0.5000000 0.0000000 0.0000000), wk = 0.0200000 k( 74) = ( -0.5185185 -0.0000000 0.0000000), wk = 0.0200000 k( 75) = ( -0.5370370 0.0000000 -0.0000000), wk = 0.0200000 k( 76) = ( -0.5555556 -0.0000000 0.0000000), wk = 0.0200000 k( 77) = ( -0.5740741 0.0000000 -0.0000000), wk = 0.0200000 k( 78) = ( -0.5925926 -0.0000000 0.0000000), wk = 0.0200000 k( 79) = ( -0.6111111 0.0000000 -0.0000000), wk = 0.0200000 k( 80) = ( -0.6296296 -0.0000000 0.0000000), wk = 0.0200000 k( 81) = ( -0.6481481 0.0000000 -0.0000000), wk = 0.0200000 k( 82) = ( -0.6666667 -0.0000000 0.0000000), wk = 0.0200000 k( 83) = ( -0.6851852 -0.0000000 0.0000000), wk = 0.0200000 k( 84) = ( -0.7037037 0.0000000 -0.0000000), wk = 0.0200000 k( 85) = ( -0.7222222 -0.0000000 0.0000000), wk = 0.0200000 k( 86) = ( -0.7407407 0.0000000 -0.0000000), wk = 0.0200000 k( 87) = ( -0.7592593 -0.0000000 0.0000000), wk = 0.0200000 k( 88) = ( -0.7777778 0.0000000 -0.0000000), wk = 0.0200000 k( 89) = ( -0.7962963 -0.0000000 0.0000000), wk = 0.0200000 k( 90) = ( -0.8148148 0.0000000 -0.0000000), wk = 0.0200000 k( 91) = ( -0.8333333 0.0000000 -0.0000000), wk = 0.0200000 k( 92) = ( -0.8518519 -0.0000000 0.0000000), wk = 0.0200000 k( 93) = ( -0.8703704 0.0000000 -0.0000000), wk = 0.0200000 k( 94) = ( -0.8888889 -0.0000000 0.0000000), wk = 0.0200000 k( 95) = ( -0.9074074 0.0000000 -0.0000000), wk = 0.0200000 k( 96) = ( -0.9259259 -0.0000000 0.0000000), wk = 0.0200000 k( 97) = ( -0.9444444 0.0000000 -0.0000000), wk = 0.0200000 k( 98) = ( -0.9629630 -0.0000000 0.0000000), wk = 0.0200000 k( 99) = ( -0.9814815 0.0000000 -0.0000000), wk = 0.0200000 k( 100) = ( -1.0000000 0.0000000 0.0000000), wk = 0.0200000 cryst. coord. k( 1) = ( 0.5000000 0.5000000 0.5000000), wk = 0.0200000 k( 2) = ( 0.4888889 0.4888889 0.4888889), wk = 0.0200000 k( 3) = ( 0.4777778 0.4777778 0.4777778), wk = 0.0200000 k( 4) = ( 0.4666667 0.4666667 0.4666667), wk = 0.0200000 k( 5) = ( 0.4555556 0.4555556 0.4555556), wk = 0.0200000 k( 6) = ( 0.4444444 0.4444444 0.4444444), wk = 0.0200000 k( 7) = ( 0.4333333 0.4333333 0.4333333), wk = 0.0200000 k( 8) = ( 0.4222222 0.4222222 0.4222222), wk = 0.0200000 k( 9) = ( 0.4111111 0.4111111 0.4111111), wk = 0.0200000 k( 10) = ( 0.4000000 0.4000000 0.4000000), wk = 0.0200000 k( 11) = ( 0.3888889 0.3888889 0.3888889), wk = 0.0200000 k( 12) = ( 0.3777778 0.3777778 0.3777778), wk = 0.0200000 k( 13) = ( 0.3666667 0.3666667 0.3666667), wk = 0.0200000 k( 14) = ( 0.3555556 0.3555556 0.3555556), wk = 0.0200000 k( 15) = ( 0.3444444 0.3444444 0.3444444), wk = 0.0200000 k( 16) = ( 0.3333333 0.3333333 0.3333333), wk = 0.0200000 k( 17) = ( 0.3222222 0.3222222 0.3222222), wk = 0.0200000 k( 18) = ( 0.3111111 0.3111111 0.3111111), wk = 0.0200000 k( 19) = ( 0.3000000 0.3000000 0.3000000), wk = 0.0200000 k( 20) = ( 0.2888889 0.2888889 0.2888889), wk = 0.0200000 k( 21) = ( 0.2777778 0.2777778 0.2777778), wk = 0.0200000 k( 22) = ( 0.2666667 0.2666667 0.2666667), wk = 0.0200000 k( 23) = ( 0.2555556 0.2555556 0.2555556), wk = 0.0200000 k( 24) = ( 0.2444444 0.2444444 0.2444444), wk = 0.0200000 k( 25) = ( 0.2333333 0.2333333 0.2333333), wk = 0.0200000 k( 26) = ( 0.2222222 0.2222222 0.2222222), wk = 0.0200000 k( 27) = ( 0.2111111 0.2111111 0.2111111), wk = 0.0200000 k( 28) = ( 0.2000000 0.2000000 0.2000000), wk = 0.0200000 k( 29) = ( 0.1888889 0.1888889 0.1888889), wk = 0.0200000 k( 30) = ( 0.1777778 0.1777778 0.1777778), wk = 0.0200000 k( 31) = ( 0.1666667 0.1666667 0.1666667), wk = 0.0200000 k( 32) = ( 0.1555556 0.1555556 0.1555556), wk = 0.0200000 k( 33) = ( 0.1444444 0.1444444 0.1444444), wk = 0.0200000 k( 34) = ( 0.1333333 0.1333333 0.1333333), wk = 0.0200000 k( 35) = ( 0.1222222 0.1222222 0.1222222), wk = 0.0200000 k( 36) = ( 0.1111111 0.1111111 0.1111111), wk = 0.0200000 k( 37) = ( 0.1000000 0.1000000 0.1000000), wk = 0.0200000 k( 38) = ( 0.0888889 0.0888889 0.0888889), wk = 0.0200000 k( 39) = ( 0.0777778 0.0777778 0.0777778), wk = 0.0200000 k( 40) = ( 0.0666667 0.0666667 0.0666667), wk = 0.0200000 k( 41) = ( 0.0555556 0.0555556 0.0555556), wk = 0.0200000 k( 42) = ( 0.0444444 0.0444444 0.0444444), wk = 0.0200000 k( 43) = ( 0.0333333 0.0333333 0.0333333), wk = 0.0200000 k( 44) = ( 0.0222222 0.0222222 0.0222222), wk = 0.0200000 k( 45) = ( 0.0111111 0.0111111 0.0111111), wk = 0.0200000 k( 46) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0200000 k( 47) = ( 0.0092593 -0.0000000 0.0092593), wk = 0.0200000 k( 48) = ( 0.0185185 -0.0000000 0.0185185), wk = 0.0200000 k( 49) = ( 0.0277778 0.0000000 0.0277778), wk = 0.0200000 k( 50) = ( 0.0370370 -0.0000000 0.0370370), wk = 0.0200000 k( 51) = ( 0.0462963 0.0000000 0.0462963), wk = 0.0200000 k( 52) = ( 0.0555556 0.0000000 0.0555556), wk = 0.0200000 k( 53) = ( 0.0648148 0.0000000 0.0648148), wk = 0.0200000 k( 54) = ( 0.0740741 0.0000000 0.0740741), wk = 0.0200000 k( 55) = ( 0.0833333 -0.0000000 0.0833333), wk = 0.0200000 k( 56) = ( 0.0925926 0.0000000 0.0925926), wk = 0.0200000 k( 57) = ( 0.1018518 -0.0000000 0.1018518), wk = 0.0200000 k( 58) = ( 0.1111111 -0.0000000 0.1111111), wk = 0.0200000 k( 59) = ( 0.1203704 0.0000000 0.1203704), wk = 0.0200000 k( 60) = ( 0.1296296 0.0000000 0.1296296), wk = 0.0200000 k( 61) = ( 0.1388889 0.0000000 0.1388889), wk = 0.0200000 k( 62) = ( 0.1481482 0.0000000 0.1481482), wk = 0.0200000 k( 63) = ( 0.1574074 -0.0000000 0.1574074), wk = 0.0200000 k( 64) = ( 0.1666667 0.0000000 0.1666667), wk = 0.0200000 k( 65) = ( 0.1759259 -0.0000000 0.1759259), wk = 0.0200000 k( 66) = ( 0.1851852 -0.0000000 0.1851852), wk = 0.0200000 k( 67) = ( 0.1944444 -0.0000000 0.1944444), wk = 0.0200000 k( 68) = ( 0.2037037 -0.0000000 0.2037037), wk = 0.0200000 k( 69) = ( 0.2129630 0.0000000 0.2129630), wk = 0.0200000 k( 70) = ( 0.2222222 -0.0000000 0.2222222), wk = 0.0200000 k( 71) = ( 0.2314815 0.0000000 0.2314815), wk = 0.0200000 k( 72) = ( 0.2407407 0.0000000 0.2407407), wk = 0.0200000 k( 73) = ( 0.2500000 0.0000000 0.2500000), wk = 0.0200000 k( 74) = ( 0.2592593 0.0000000 0.2592593), wk = 0.0200000 k( 75) = ( 0.2685185 -0.0000000 0.2685185), wk = 0.0200000 k( 76) = ( 0.2777778 0.0000000 0.2777778), wk = 0.0200000 k( 77) = ( 0.2870370 -0.0000000 0.2870370), wk = 0.0200000 k( 78) = ( 0.2962963 0.0000000 0.2962963), wk = 0.0200000 k( 79) = ( 0.3055556 0.0000000 0.3055556), wk = 0.0200000 k( 80) = ( 0.3148148 0.0000000 0.3148148), wk = 0.0200000 k( 81) = ( 0.3240741 -0.0000000 0.3240741), wk = 0.0200000 k( 82) = ( 0.3333333 -0.0000000 0.3333333), wk = 0.0200000 k( 83) = ( 0.3425926 0.0000000 0.3425926), wk = 0.0200000 k( 84) = ( 0.3518519 -0.0000000 0.3518519), wk = 0.0200000 k( 85) = ( 0.3611111 -0.0000000 0.3611111), wk = 0.0200000 k( 86) = ( 0.3703704 -0.0000000 0.3703704), wk = 0.0200000 k( 87) = ( 0.3796296 0.0000000 0.3796296), wk = 0.0200000 k( 88) = ( 0.3888889 0.0000000 0.3888889), wk = 0.0200000 k( 89) = ( 0.3981481 0.0000000 0.3981481), wk = 0.0200000 k( 90) = ( 0.4074074 -0.0000000 0.4074074), wk = 0.0200000 k( 91) = ( 0.4166667 0.0000000 0.4166667), wk = 0.0200000 k( 92) = ( 0.4259259 0.0000000 0.4259259), wk = 0.0200000 k( 93) = ( 0.4351852 -0.0000000 0.4351852), wk = 0.0200000 k( 94) = ( 0.4444444 -0.0000000 0.4444444), wk = 0.0200000 k( 95) = ( 0.4537037 -0.0000000 0.4537037), wk = 0.0200000 k( 96) = ( 0.4629630 0.0000000 0.4629630), wk = 0.0200000 k( 97) = ( 0.4722222 -0.0000000 0.4722222), wk = 0.0200000 k( 98) = ( 0.4814815 0.0000000 0.4814815), wk = 0.0200000 k( 99) = ( 0.4907407 -0.0000000 0.4907407), wk = 0.0200000 k( 100) = ( 0.5000000 0.0000000 0.5000000), wk = 0.0200000 Dense grid: 126309 G-vectors FFT dimensions: ( 72, 72, 72) Dynamical RAM for wfc: 0.16 MB Dynamical RAM for wfc (w. buffer): 0.16 MB Dynamical RAM for str. fact: 0.16 MB Dynamical RAM for local pot: 0.00 MB Dynamical RAM for nlocal pot: 0.44 MB Dynamical RAM for qrad: 1.58 MB Dynamical RAM for rho,v,vnew: 1.19 MB Dynamical RAM for G-vectors: 0.68 MB Dynamical RAM for h,s,v(r/c): 0.01 MB Dynamical RAM for : 0.00 MB Dynamical RAM for psi: 0.64 MB Dynamical RAM for hpsi: 0.64 MB Dynamical RAM for wfcinit/wfcrot: 1.31 MB Estimated static dynamical RAM per process > 5.73 MB Estimated max dynamical RAM per process > 7.04 MB Estimated total dynamical RAM > 84.49 MB The potential is recalculated from file : ./SI.save/charge-density.dat Starting wfcs are 32 randomized atomic wfcs Band Structure Calculation Davidson diagonalization with overlap Computing kpt #: 1 total cpu time spent up to now is 0.6 secs Computing kpt #: 2 total cpu time spent up to now is 0.7 secs Computing kpt #: 3 total cpu time spent up to now is 0.8 secs Computing kpt #: 4 total cpu time spent up to now is 0.9 secs Computing kpt #: 5 total cpu time spent up to now is 1.1 secs Computing kpt #: 6 total cpu time spent up to now is 1.2 secs Computing kpt #: 7 total cpu time spent up to now is 1.3 secs Computing kpt #: 8 total cpu time spent up to now is 1.4 secs Computing kpt #: 9 total cpu time spent up to now is 1.5 secs Computing kpt #: 10 total cpu time spent up to now is 1.6 secs Computing kpt #: 11 total cpu time spent up to now is 1.7 secs Computing kpt #: 12 total cpu time spent up to now is 1.8 secs Computing kpt #: 13 total cpu time spent up to now is 1.9 secs Computing kpt #: 14 total cpu time spent up to now is 2.0 secs Computing kpt #: 15 total cpu time spent up to now is 2.1 secs Computing kpt #: 16 total cpu time spent up to now is 2.3 secs Computing kpt #: 17 total cpu time spent up to now is 2.4 secs Computing kpt #: 18 total cpu time spent up to now is 2.5 secs Computing kpt #: 19 total cpu time spent up to now is 2.6 secs Computing kpt #: 20 total cpu time spent up to now is 2.7 secs Computing kpt #: 21 total cpu time spent up to now is 2.8 secs Computing kpt #: 22 total cpu time spent up to now is 2.9 secs Computing kpt #: 23 total cpu time spent up to now is 3.1 secs Computing kpt #: 24 total cpu time spent up to now is 3.2 secs Computing kpt #: 25 total cpu time spent up to now is 3.3 secs Computing kpt #: 26 total cpu time spent up to now is 3.4 secs Computing kpt #: 27 total cpu time spent up to now is 3.5 secs Computing kpt #: 28 total cpu time spent up to now is 3.6 secs Computing kpt #: 29 total cpu time spent up to now is 3.8 secs Computing kpt #: 30 total cpu time spent up to now is 3.9 secs Computing kpt #: 31 total cpu time spent up to now is 4.0 secs Computing kpt #: 32 total cpu time spent up to now is 4.1 secs Computing kpt #: 33 total cpu time spent up to now is 4.2 secs Computing kpt #: 34 total cpu time spent up to now is 4.3 secs Computing kpt #: 35 total cpu time spent up to now is 4.4 secs Computing kpt #: 36 total cpu time spent up to now is 4.5 secs Computing kpt #: 37 total cpu time spent up to now is 4.7 secs Computing kpt #: 38 total cpu time spent up to now is 4.8 secs Computing kpt #: 39 total cpu time spent up to now is 4.9 secs Computing kpt #: 40 total cpu time spent up to now is 5.0 secs Computing kpt #: 41 total cpu time spent up to now is 5.1 secs Computing kpt #: 42 total cpu time spent up to now is 5.2 secs Computing kpt #: 43 total cpu time spent up to now is 5.3 secs Computing kpt #: 44 total cpu time spent up to now is 5.4 secs Computing kpt #: 45 total cpu time spent up to now is 5.6 secs Computing kpt #: 46 total cpu time spent up to now is 5.7 secs Computing kpt #: 47 total cpu time spent up to now is 5.8 secs Computing kpt #: 48 total cpu time spent up to now is 5.9 secs Computing kpt #: 49 total cpu time spent up to now is 6.0 secs Computing kpt #: 50 total cpu time spent up to now is 6.1 secs Computing kpt #: 51 total cpu time spent up to now is 6.2 secs Computing kpt #: 52 total cpu time spent up to now is 6.3 secs Computing kpt #: 53 total cpu time spent up to now is 6.5 secs Computing kpt #: 54 total cpu time spent up to now is 6.6 secs Computing kpt #: 55 total cpu time spent up to now is 6.7 secs Computing kpt #: 56 total cpu time spent up to now is 6.8 secs Computing kpt #: 57 total cpu time spent up to now is 6.9 secs Computing kpt #: 58 total cpu time spent up to now is 7.0 secs Computing kpt #: 59 total cpu time spent up to now is 7.1 secs Computing kpt #: 60 total cpu time spent up to now is 7.2 secs Computing kpt #: 61 total cpu time spent up to now is 7.4 secs Computing kpt #: 62 total cpu time spent up to now is 7.5 secs Computing kpt #: 63 total cpu time spent up to now is 7.6 secs Computing kpt #: 64 total cpu time spent up to now is 7.7 secs Computing kpt #: 65 total cpu time spent up to now is 7.8 secs Computing kpt #: 66 total cpu time spent up to now is 7.9 secs Computing kpt #: 67 total cpu time spent up to now is 8.0 secs Computing kpt #: 68 total cpu time spent up to now is 8.1 secs Computing kpt #: 69 total cpu time spent up to now is 8.3 secs Computing kpt #: 70 total cpu time spent up to now is 8.4 secs Computing kpt #: 71 total cpu time spent up to now is 8.5 secs Computing kpt #: 72 total cpu time spent up to now is 8.6 secs Computing kpt #: 73 total cpu time spent up to now is 8.7 secs Computing kpt #: 74 total cpu time spent up to now is 8.8 secs Computing kpt #: 75 total cpu time spent up to now is 8.9 secs Computing kpt #: 76 total cpu time spent up to now is 9.1 secs Computing kpt #: 77 total cpu time spent up to now is 9.2 secs Computing kpt #: 78 total cpu time spent up to now is 9.3 secs Computing kpt #: 79 total cpu time spent up to now is 9.4 secs Computing kpt #: 80 total cpu time spent up to now is 9.5 secs Computing kpt #: 81 total cpu time spent up to now is 9.6 secs Computing kpt #: 82 total cpu time spent up to now is 9.7 secs Computing kpt #: 83 total cpu time spent up to now is 9.9 secs Computing kpt #: 84 total cpu time spent up to now is 10.0 secs Computing kpt #: 85 total cpu time spent up to now is 10.1 secs Computing kpt #: 86 total cpu time spent up to now is 10.2 secs Computing kpt #: 87 total cpu time spent up to now is 10.3 secs Computing kpt #: 88 total cpu time spent up to now is 10.4 secs Computing kpt #: 89 total cpu time spent up to now is 10.5 secs Computing kpt #: 90 total cpu time spent up to now is 10.6 secs Computing kpt #: 91 total cpu time spent up to now is 10.8 secs Computing kpt #: 92 total cpu time spent up to now is 10.9 secs Computing kpt #: 93 total cpu time spent up to now is 11.0 secs Computing kpt #: 94 total cpu time spent up to now is 11.1 secs Computing kpt #: 95 total cpu time spent up to now is 11.2 secs Computing kpt #: 96 total cpu time spent up to now is 11.3 secs Computing kpt #: 97 total cpu time spent up to now is 11.4 secs Computing kpt #: 98 total cpu time spent up to now is 11.6 secs Computing kpt #: 99 total cpu time spent up to now is 11.7 secs Computing kpt #: 100 total cpu time spent up to now is 11.8 secs ethr = 1.25E-10, avg # of iterations = 10.9 total cpu time spent up to now is 11.8 secs End of band structure calculation k =-0.5000 0.5000 0.5000 ( 15808 PWs) bands (ev): -10.3560 -10.3479 -3.6651 -3.6651 -3.6592 -3.5574 -3.5438 -3.5438 k =-0.4889 0.4889 0.4889 ( 15820 PWs) bands (ev): -10.3560 -10.3480 -3.6651 -3.6651 -3.6592 -3.5574 -3.5438 -3.5438 k =-0.4778 0.4778 0.4778 ( 15814 PWs) bands (ev): -10.3560 -10.3480 -3.6650 -3.6650 -3.6592 -3.5574 -3.5438 -3.5438 k =-0.4667 0.4667 0.4667 ( 15811 PWs) bands (ev): -10.3560 -10.3479 -3.6649 -3.6649 -3.6592 -3.5574 -3.5439 -3.5439 k =-0.4556 0.4556 0.4556 ( 15796 PWs) bands (ev): -10.3560 -10.3479 -3.6648 -3.6648 -3.6591 -3.5574 -3.5440 -3.5440 k =-0.4444 0.4444 0.4444 ( 15796 PWs) bands (ev): -10.3561 -10.3478 -3.6647 -3.6647 -3.6590 -3.5574 -3.5441 -3.5441 k =-0.4333 0.4333 0.4333 ( 15805 PWs) bands (ev): -10.3562 -10.3477 -3.6646 -3.6646 -3.6589 -3.5574 -3.5443 -3.5443 k =-0.4222 0.4222 0.4222 ( 15805 PWs) bands (ev): -10.3562 -10.3476 -3.6644 -3.6644 -3.6587 -3.5574 -3.5445 -3.5445 k =-0.4111 0.4111 0.4111 ( 15805 PWs) bands (ev): -10.3563 -10.3476 -3.6642 -3.6642 -3.6586 -3.5574 -3.5447 -3.5447 k =-0.4000 0.4000 0.4000 ( 15781 PWs) bands (ev): -10.3564 -10.3473 -3.6639 -3.6639 -3.6584 -3.5575 -3.5449 -3.5449 k =-0.3889 0.3889 0.3889 ( 15799 PWs) bands (ev): -10.3565 -10.3473 -3.6637 -3.6637 -3.6583 -3.5575 -3.5452 -3.5452 k =-0.3778 0.3778 0.3778 ( 15805 PWs) bands (ev): -10.3567 -10.3472 -3.6634 -3.6634 -3.6581 -3.5575 -3.5454 -3.5454 k =-0.3667 0.3667 0.3667 ( 15814 PWs) bands (ev): -10.3568 -10.3471 -3.6631 -3.6631 -3.6578 -3.5575 -3.5458 -3.5458 k =-0.3556 0.3556 0.3556 ( 15811 PWs) bands (ev): -10.3569 -10.3470 -3.6627 -3.6627 -3.6576 -3.5575 -3.5461 -3.5461 k =-0.3444 0.3444 0.3444 ( 15817 PWs) bands (ev): -10.3571 -10.3468 -3.6624 -3.6624 -3.6574 -3.5576 -3.5464 -3.5464 k =-0.3333 0.3333 0.3333 ( 15787 PWs) bands (ev): -10.3572 -10.3466 -3.6620 -3.6620 -3.6572 -3.5576 -3.5468 -3.5468 k =-0.3222 0.3222 0.3222 ( 15829 PWs) bands (ev): -10.3574 -10.3466 -3.6616 -3.6616 -3.6569 -3.5576 -3.5472 -3.5472 k =-0.3111 0.3111 0.3111 ( 15838 PWs) bands (ev): -10.3576 -10.3465 -3.6612 -3.6612 -3.6567 -3.5576 -3.5476 -3.5476 k =-0.3000 0.3000 0.3000 ( 15820 PWs) bands (ev): -10.3577 -10.3463 -3.6608 -3.6608 -3.6564 -3.5576 -3.5480 -3.5480 k =-0.2889 0.2889 0.2889 ( 15820 PWs) bands (ev): -10.3578 -10.3462 -3.6604 -3.6604 -3.6561 -3.5576 -3.5484 -3.5484 k =-0.2778 0.2778 0.2778 ( 15814 PWs) bands (ev): -10.3579 -10.3460 -3.6600 -3.6600 -3.6559 -3.5576 -3.5489 -3.5489 k =-0.2667 0.2667 0.2667 ( 15808 PWs) bands (ev): -10.3580 -10.3459 -3.6595 -3.6595 -3.6556 -3.5576 -3.5493 -3.5493 k =-0.2556 0.2556 0.2556 ( 15803 PWs) bands (ev): -10.3582 -10.3457 -3.6590 -3.6590 -3.6553 -3.5576 -3.5498 -3.5498 k =-0.2444 0.2444 0.2444 ( 15800 PWs) bands (ev): -10.3583 -10.3455 -3.6586 -3.6586 -3.6551 -3.5576 -3.5502 -3.5502 k =-0.2333 0.2333 0.2333 ( 15812 PWs) bands (ev): -10.3585 -10.3455 -3.6581 -3.6581 -3.6548 -3.5576 -3.5507 -3.5507 k =-0.2222 0.2222 0.2222 ( 15809 PWs) bands (ev): -10.3586 -10.3453 -3.6577 -3.6577 -3.6546 -3.5576 -3.5512 -3.5512 k =-0.2111 0.2111 0.2111 ( 15809 PWs) bands (ev): -10.3587 -10.3452 -3.6572 -3.6572 -3.6543 -3.5575 -3.5516 -3.5516 k =-0.2000 0.2000 0.2000 ( 15812 PWs) bands (ev): -10.3588 -10.3451 -3.6567 -3.6567 -3.6541 -3.5575 -3.5521 -3.5521 k =-0.1889 0.1889 0.1889 ( 15821 PWs) bands (ev): -10.3589 -10.3450 -3.6563 -3.6563 -3.6538 -3.5575 -3.5526 -3.5526 k =-0.1778 0.1778 0.1778 ( 15839 PWs) bands (ev): -10.3591 -10.3449 -3.6558 -3.6558 -3.6536 -3.5575 -3.5530 -3.5530 k =-0.1667 0.1667 0.1667 ( 15839 PWs) bands (ev): -10.3592 -10.3449 -3.6554 -3.6554 -3.6534 -3.5574 -3.5534 -3.5534 k =-0.1556 0.1556 0.1556 ( 15845 PWs) bands (ev): -10.3593 -10.3448 -3.6550 -3.6550 -3.6532 -3.5574 -3.5539 -3.5539 k =-0.1444 0.1444 0.1444 ( 15857 PWs) bands (ev): -10.3595 -10.3447 -3.6546 -3.6546 -3.6530 -3.5574 -3.5543 -3.5543 k =-0.1333 0.1333 0.1333 ( 15845 PWs) bands (ev): -10.3595 -10.3446 -3.6542 -3.6542 -3.6528 -3.5574 -3.5546 -3.5546 k =-0.1222 0.1222 0.1222 ( 15845 PWs) bands (ev): -10.3596 -10.3445 -3.6538 -3.6538 -3.6526 -3.5573 -3.5550 -3.5550 k =-0.1111 0.1111 0.1111 ( 15821 PWs) bands (ev): -10.3597 -10.3443 -3.6535 -3.6535 -3.6525 -3.5573 -3.5553 -3.5553 k =-0.1000 0.1000 0.1000 ( 15827 PWs) bands (ev): -10.3597 -10.3443 -3.6532 -3.6532 -3.6523 -3.5573 -3.5557 -3.5557 k =-0.0889 0.0889 0.0889 ( 15821 PWs) bands (ev): -10.3598 -10.3442 -3.6529 -3.6529 -3.6522 -3.5572 -3.5560 -3.5560 k =-0.0778 0.0778 0.0778 ( 15824 PWs) bands (ev): -10.3598 -10.3442 -3.6526 -3.6526 -3.6521 -3.5572 -3.5562 -3.5562 k =-0.0667 0.0667 0.0667 ( 15794 PWs) bands (ev): -10.3598 -10.3440 -3.6524 -3.6524 -3.6520 -3.5572 -3.5564 -3.5564 k =-0.0556 0.0556 0.0556 ( 15794 PWs) bands (ev): -10.3598 -10.3440 -3.6522 -3.6522 -3.6519 -3.5572 -3.5566 -3.5566 k =-0.0444 0.0444 0.0444 ( 15806 PWs) bands (ev): -10.3599 -10.3440 -3.6520 -3.6520 -3.6519 -3.5571 -3.5568 -3.5568 k =-0.0333 0.0333 0.0333 ( 15797 PWs) bands (ev): -10.3600 -10.3439 -3.6519 -3.6519 -3.6518 -3.5571 -3.5569 -3.5569 k =-0.0222 0.0222 0.0222 ( 15764 PWs) bands (ev): -10.3600 -10.3437 -3.6518 -3.6518 -3.6518 -3.5571 -3.5570 -3.5570 k =-0.0111 0.0111 0.0111 ( 15725 PWs) bands (ev): -10.3599 -10.3435 -3.6517 -3.6517 -3.6517 -3.5571 -3.5571 -3.5571 k = 0.0000 0.0000 0.0000 ( 15665 PWs) bands (ev): -10.3598 -10.3434 -3.6517 -3.6517 -3.6517 -3.5571 -3.5571 -3.5571 k =-0.0185-0.0000 0.0000 ( 15729 PWs) bands (ev): -10.3599 -10.3436 -3.6518 -3.6518 -3.6517 -3.5571 -3.5571 -3.5571 k =-0.0370-0.0000 0.0000 ( 15777 PWs) bands (ev): -10.3600 -10.3437 -3.6518 -3.6518 -3.6517 -3.5572 -3.5570 -3.5570 k =-0.0556-0.0000 0.0000 ( 15801 PWs) bands (ev): -10.3600 -10.3439 -3.6520 -3.6520 -3.6516 -3.5573 -3.5568 -3.5568 k =-0.0741-0.0000 0.0000 ( 15805 PWs) bands (ev): -10.3599 -10.3440 -3.6522 -3.6522 -3.6515 -3.5575 -3.5566 -3.5566 k =-0.0926 0.0000-0.0000 ( 15813 PWs) bands (ev): -10.3599 -10.3440 -3.6525 -3.6525 -3.6513 -3.5577 -3.5564 -3.5564 k =-0.1111-0.0000 0.0000 ( 15805 PWs) bands (ev): -10.3598 -10.3441 -3.6528 -3.6528 -3.6511 -3.5580 -3.5561 -3.5561 k =-0.1296-0.0000 0.0000 ( 15817 PWs) bands (ev): -10.3598 -10.3441 -3.6531 -3.6531 -3.6509 -3.5583 -3.5557 -3.5557 k =-0.1481-0.0000 0.0000 ( 15817 PWs) bands (ev): -10.3598 -10.3442 -3.6535 -3.6535 -3.6506 -3.5587 -3.5553 -3.5553 k =-0.1667-0.0000 0.0000 ( 15809 PWs) bands (ev): -10.3597 -10.3442 -3.6540 -3.6540 -3.6504 -3.5591 -3.5549 -3.5549 k =-0.1852 0.0000-0.0000 ( 15829 PWs) bands (ev): -10.3597 -10.3443 -3.6545 -3.6545 -3.6500 -3.5596 -3.5544 -3.5544 k =-0.2037 0.0000-0.0000 ( 15833 PWs) bands (ev): -10.3596 -10.3444 -3.6550 -3.6550 -3.6497 -3.5601 -3.5538 -3.5538 k =-0.2222-0.0000 0.0000 ( 15833 PWs) bands (ev): -10.3595 -10.3445 -3.6556 -3.6556 -3.6493 -3.5607 -3.5533 -3.5533 k =-0.2407-0.0000 0.0000 ( 15841 PWs) bands (ev): -10.3594 -10.3446 -3.6562 -3.6562 -3.6489 -3.5613 -3.5526 -3.5526 k =-0.2593-0.0000 0.0000 ( 15841 PWs) bands (ev): -10.3594 -10.3447 -3.6569 -3.6569 -3.6484 -3.5620 -3.5520 -3.5520 k =-0.2778-0.0000 0.0000 ( 15837 PWs) bands (ev): -10.3592 -10.3449 -3.6576 -3.6576 -3.6480 -3.5626 -3.5513 -3.5513 k =-0.2963-0.0000 0.0000 ( 15845 PWs) bands (ev): -10.3591 -10.3450 -3.6583 -3.6583 -3.6474 -3.5634 -3.5506 -3.5506 k =-0.3148-0.0000 0.0000 ( 15829 PWs) bands (ev): -10.3590 -10.3450 -3.6590 -3.6590 -3.6469 -3.5642 -3.5499 -3.5499 k =-0.3333 0.0000-0.0000 ( 15845 PWs) bands (ev): -10.3589 -10.3452 -3.6597 -3.6597 -3.6463 -3.5650 -3.5492 -3.5492 k =-0.3519 0.0000-0.0000 ( 15845 PWs) bands (ev): -10.3588 -10.3453 -3.6605 -3.6605 -3.6457 -3.5658 -3.5485 -3.5485 k =-0.3704 0.0000-0.0000 ( 15853 PWs) bands (ev): -10.3587 -10.3455 -3.6612 -3.6612 -3.6451 -3.5667 -3.5477 -3.5477 k =-0.3889 0.0000-0.0000 ( 15841 PWs) bands (ev): -10.3585 -10.3456 -3.6620 -3.6620 -3.6444 -3.5677 -3.5469 -3.5469 k =-0.4074 0.0000-0.0000 ( 15829 PWs) bands (ev): -10.3583 -10.3457 -3.6628 -3.6628 -3.6437 -3.5686 -3.5462 -3.5462 k =-0.4259-0.0000 0.0000 ( 15821 PWs) bands (ev): -10.3581 -10.3458 -3.6636 -3.6636 -3.6430 -3.5696 -3.5454 -3.5454 k =-0.4444-0.0000 0.0000 ( 15821 PWs) bands (ev): -10.3580 -10.3460 -3.6644 -3.6644 -3.6423 -3.5706 -3.5446 -3.5446 k =-0.4630-0.0000 0.0000 ( 15797 PWs) bands (ev): -10.3578 -10.3460 -3.6652 -3.6652 -3.6415 -3.5717 -3.5438 -3.5438 k =-0.4815-0.0000 0.0000 ( 15821 PWs) bands (ev): -10.3578 -10.3462 -3.6659 -3.6659 -3.6407 -3.5728 -3.5431 -3.5431 k =-0.5000 0.0000 0.0000 ( 15865 PWs) bands (ev): -10.3577 -10.3465 -3.6667 -3.6667 -3.6398 -3.5739 -3.5423 -3.5423 k =-0.5185-0.0000 0.0000 ( 15805 PWs) bands (ev): -10.3574 -10.3465 -3.6675 -3.6675 -3.6390 -3.5750 -3.5416 -3.5416 k =-0.5370 0.0000-0.0000 ( 15797 PWs) bands (ev): -10.3572 -10.3466 -3.6682 -3.6682 -3.6381 -3.5762 -3.5408 -3.5408 k =-0.5556-0.0000 0.0000 ( 15801 PWs) bands (ev): -10.3571 -10.3468 -3.6690 -3.6690 -3.6372 -3.5774 -3.5401 -3.5401 k =-0.5741 0.0000-0.0000 ( 15801 PWs) bands (ev): -10.3569 -10.3470 -3.6697 -3.6697 -3.6362 -3.5786 -3.5394 -3.5394 k =-0.5926-0.0000 0.0000 ( 15809 PWs) bands (ev): -10.3567 -10.3472 -3.6704 -3.6704 -3.6353 -3.5798 -3.5387 -3.5387 k =-0.6111 0.0000-0.0000 ( 15781 PWs) bands (ev): -10.3565 -10.3473 -3.6711 -3.6711 -3.6343 -3.5811 -3.5380 -3.5380 k =-0.6296-0.0000 0.0000 ( 15781 PWs) bands (ev): -10.3563 -10.3475 -3.6717 -3.6717 -3.6333 -3.5823 -3.5373 -3.5373 k =-0.6481 0.0000-0.0000 ( 15789 PWs) bands (ev): -10.3561 -10.3477 -3.6724 -3.6724 -3.6322 -3.5836 -3.5367 -3.5367 k =-0.6667-0.0000 0.0000 ( 15801 PWs) bands (ev): -10.3559 -10.3479 -3.6730 -3.6730 -3.6312 -3.5849 -3.5361 -3.5361 k =-0.6852-0.0000 0.0000 ( 15781 PWs) bands (ev): -10.3557 -10.3481 -3.6736 -3.6736 -3.6301 -3.5862 -3.5355 -3.5355 k =-0.7037 0.0000-0.0000 ( 15781 PWs) bands (ev): -10.3555 -10.3483 -3.6742 -3.6742 -3.6290 -3.5875 -3.5349 -3.5349 k =-0.7222-0.0000 0.0000 ( 15776 PWs) bands (ev): -10.3552 -10.3485 -3.6747 -3.6747 -3.6279 -3.5889 -3.5344 -3.5344 k =-0.7407 0.0000-0.0000 ( 15768 PWs) bands (ev): -10.3550 -10.3487 -3.6752 -3.6752 -3.6268 -3.5902 -3.5339 -3.5339 k =-0.7593-0.0000 0.0000 ( 15764 PWs) bands (ev): -10.3548 -10.3489 -3.6757 -3.6757 -3.6256 -3.5915 -3.5334 -3.5334 k =-0.7778 0.0000-0.0000 ( 15764 PWs) bands (ev): -10.3545 -10.3492 -3.6761 -3.6761 -3.6244 -3.5929 -3.5330 -3.5330 k =-0.7963-0.0000 0.0000 ( 15780 PWs) bands (ev): -10.3544 -10.3494 -3.6766 -3.6766 -3.6232 -3.5943 -3.5326 -3.5326 k =-0.8148 0.0000-0.0000 ( 15764 PWs) bands (ev): -10.3541 -10.3496 -3.6769 -3.6769 -3.6220 -3.5956 -3.5322 -3.5322 k =-0.8333 0.0000-0.0000 ( 15760 PWs) bands (ev): -10.3539 -10.3498 -3.6773 -3.6773 -3.6208 -3.5970 -3.5319 -3.5319 k =-0.8519-0.0000 0.0000 ( 15784 PWs) bands (ev): -10.3537 -10.3501 -3.6776 -3.6776 -3.6196 -3.5984 -3.5316 -3.5316 k =-0.8704 0.0000-0.0000 ( 15800 PWs) bands (ev): -10.3535 -10.3503 -3.6779 -3.6779 -3.6183 -3.5997 -3.5313 -3.5313 k =-0.8889-0.0000 0.0000 ( 15800 PWs) bands (ev): -10.3533 -10.3506 -3.6781 -3.6781 -3.6170 -3.6011 -3.5311 -3.5311 k =-0.9074 0.0000-0.0000 ( 15792 PWs) bands (ev): -10.3531 -10.3508 -3.6783 -3.6783 -3.6158 -3.6024 -3.5309 -3.5309 k =-0.9259-0.0000 0.0000 ( 15768 PWs) bands (ev): -10.3527 -10.3510 -3.6785 -3.6785 -3.6145 -3.6038 -3.5307 -3.5307 k =-0.9444 0.0000-0.0000 ( 15772 PWs) bands (ev): -10.3526 -10.3512 -3.6786 -3.6786 -3.6132 -3.6052 -3.5306 -3.5306 k =-0.9630-0.0000 0.0000 ( 15780 PWs) bands (ev): -10.3523 -10.3514 -3.6787 -3.6787 -3.6119 -3.6065 -3.5305 -3.5305 k =-0.9815 0.0000-0.0000 ( 15796 PWs) bands (ev): -10.3522 -10.3517 -3.6788 -3.6788 -3.6105 -3.6079 -3.5304 -3.5304 k =-1.0000 0.0000 0.0000 ( 15804 PWs) bands (ev): -10.3519 -10.3519 -3.6788 -3.6788 -3.6092 -3.6092 -3.5304 -3.5304 Writing output data file SI.save/ init_run : 0.16s CPU 0.23s WALL ( 1 calls) electrons : 11.00s CPU 11.31s WALL ( 1 calls) Called by init_run: wfcinit : 0.00s CPU 0.01s WALL ( 1 calls) wfcinit:atom : 0.05s CPU 0.05s WALL ( 100 calls) wfcinit:wfcr : 2.62s CPU 2.74s WALL ( 100 calls) potinit : 0.02s CPU 0.06s WALL ( 1 calls) hinit0 : 0.02s CPU 0.04s WALL ( 1 calls) Called by electrons: c_bands : 10.99s CPU 11.31s WALL ( 1 calls) v_of_rho : 0.02s CPU 0.02s WALL ( 1 calls) v_h : 0.00s CPU 0.00s WALL ( 1 calls) v_xc : 0.02s CPU 0.02s WALL ( 1 calls) Called by c_bands: init_us_2 : 0.04s CPU 0.05s WALL ( 100 calls) cegterg : 7.92s CPU 8.12s WALL ( 100 calls) Called by sum_band: Called by *egterg: h_psi : 8.85s CPU 9.00s WALL ( 1291 calls) g_psi : 0.10s CPU 0.09s WALL ( 1091 calls) cdiaghg : 0.71s CPU 0.87s WALL ( 1191 calls) cegterg:over : 0.26s CPU 0.31s WALL ( 1091 calls) cegterg:upda : 0.30s CPU 0.29s WALL ( 1091 calls) cegterg:last : 0.11s CPU 0.09s WALL ( 313 calls) cdiaghg:chol : 0.08s CPU 0.08s WALL ( 1191 calls) cdiaghg:inve : 0.02s CPU 0.02s WALL ( 1191 calls) cdiaghg:para : 0.09s CPU 0.09s WALL ( 2382 calls) Called by h_psi: h_psi:pot : 8.78s CPU 8.94s WALL ( 1291 calls) h_psi:calbec : 0.25s CPU 0.27s WALL ( 1291 calls) vloc_psi : 8.41s CPU 8.52s WALL ( 1291 calls) add_vuspsi : 0.12s CPU 0.14s WALL ( 1291 calls) General routines calbec : 0.25s CPU 0.27s WALL ( 1291 calls) fft : 0.00s CPU 0.03s WALL ( 11 calls) fftw : 7.39s CPU 7.48s WALL ( 22224 calls) davcio : 0.04s CPU 0.04s WALL ( 200 calls) Parallel routines fft_scatt_xy : 0.91s CPU 0.92s WALL ( 22235 calls) fft_scatt_yz : 2.08s CPU 2.15s WALL ( 22235 calls) PWSCF : 11.54s CPU 13.29s WALL This run was terminated on: 9:37: 6 16May2019 =------------------------------------------------------------------------------= JOB DONE. =------------------------------------------------------------------------------=