Program PWSCF v.6.3MaX starts on 16May2019 at 9:36:47 This program is part of the open-source Quantum ESPRESSO suite for quantum simulation of materials; please cite "P. Giannozzi et al., J. Phys.:Condens. Matter 21 395502 (2009); "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) Found symmetry operation: I + ( 0.0000 0.5000 0.5000) This is a supercell, fractional translations are disabled Parallelization info -------------------- sticks: dense smooth PW G-vecs: dense smooth PW Min 83 83 25 1989 1989 338 Max 85 85 27 1990 1990 340 Sum 1005 1005 305 23871 23871 4067 bravais-lattice index = 1 lattice parameter (alat) = 10.2612 a.u. unit-cell volume = 1080.4299 (a.u.)^3 number of atoms/cell = 8 number of atomic types = 1 number of electrons = 32.00 number of Kohn-Sham states= 20 kinetic-energy cutoff = 30.0000 Ry charge density cutoff = 120.0000 Ry Exchange-correlation = PBE ( 1 4 3 4 0 0) celldm(1)= 10.261217 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) = ( 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 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) 24 Sym. Ops. (no 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 = 5 120 deg rotation - cart. axis [-1,-1,-1] cryst. s( 5) = ( 0 0 1 ) ( 1 0 0 ) ( 0 1 0 ) cart. s( 5) = ( 0.0000000 1.0000000 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) ( 1.0000000 0.0000000 0.0000000 ) isym = 6 120 deg rotation - cart. axis [-1,1,1] cryst. s( 6) = ( 0 0 -1 ) ( -1 0 0 ) ( 0 1 0 ) cart. s( 6) = ( 0.0000000 -1.0000000 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) ( -1.0000000 0.0000000 0.0000000 ) isym = 7 120 deg rotation - cart. axis [1,1,-1] cryst. s( 7) = ( 0 0 -1 ) ( 1 0 0 ) ( 0 -1 0 ) cart. s( 7) = ( 0.0000000 1.0000000 0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) ( -1.0000000 0.0000000 0.0000000 ) isym = 8 120 deg rotation - cart. axis [1,-1,1] cryst. s( 8) = ( 0 0 1 ) ( -1 0 0 ) ( 0 -1 0 ) cart. s( 8) = ( 0.0000000 -1.0000000 0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) ( 1.0000000 0.0000000 0.0000000 ) isym = 9 120 deg rotation - cart. axis [1,1,1] cryst. s( 9) = ( 0 1 0 ) ( 0 0 1 ) ( 1 0 0 ) cart. s( 9) = ( 0.0000000 0.0000000 1.0000000 ) ( 1.0000000 0.0000000 0.0000000 ) ( 0.0000000 1.0000000 0.0000000 ) isym = 10 120 deg rotation - cart. axis [-1,1,-1] cryst. s(10) = ( 0 -1 0 ) ( 0 0 -1 ) ( 1 0 0 ) cart. s(10) = ( 0.0000000 0.0000000 1.0000000 ) ( -1.0000000 0.0000000 0.0000000 ) ( 0.0000000 -1.0000000 0.0000000 ) isym = 11 120 deg rotation - cart. axis [1,-1,-1] cryst. s(11) = ( 0 -1 0 ) ( 0 0 1 ) ( -1 0 0 ) cart. s(11) = ( 0.0000000 0.0000000 -1.0000000 ) ( -1.0000000 0.0000000 0.0000000 ) ( 0.0000000 1.0000000 0.0000000 ) isym = 12 120 deg rotation - cart. axis [-1,-1,1] cryst. s(12) = ( 0 1 0 ) ( 0 0 -1 ) ( -1 0 0 ) cart. s(12) = ( 0.0000000 0.0000000 -1.0000000 ) ( 1.0000000 0.0000000 0.0000000 ) ( 0.0000000 -1.0000000 0.0000000 ) isym = 13 inv. 180 deg rotation - cart. axis [1,1,0] cryst. s(13) = ( 0 -1 0 ) ( -1 0 0 ) ( 0 0 1 ) cart. s(13) = ( 0.0000000 -1.0000000 0.0000000 ) ( -1.0000000 0.0000000 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) isym = 14 inv. 180 deg rotation - cart. axis [1,-1,0] cryst. s(14) = ( 0 1 0 ) ( 1 0 0 ) ( 0 0 1 ) cart. s(14) = ( 0.0000000 1.0000000 0.0000000 ) ( 1.0000000 0.0000000 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) isym = 15 inv. 90 deg rotation - cart. axis [0,0,-1] cryst. s(15) = ( 0 1 0 ) ( -1 0 0 ) ( 0 0 -1 ) cart. s(15) = ( 0.0000000 -1.0000000 0.0000000 ) ( 1.0000000 0.0000000 0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) isym = 16 inv. 90 deg rotation - cart. axis [0,0,1] cryst. s(16) = ( 0 -1 0 ) ( 1 0 0 ) ( 0 0 -1 ) cart. s(16) = ( 0.0000000 1.0000000 0.0000000 ) ( -1.0000000 0.0000000 0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) isym = 17 inv. 180 deg rotation - cart. axis [1,0,1] cryst. s(17) = ( 0 0 -1 ) ( 0 1 0 ) ( -1 0 0 ) cart. s(17) = ( 0.0000000 0.0000000 -1.0000000 ) ( 0.0000000 1.0000000 0.0000000 ) ( -1.0000000 0.0000000 0.0000000 ) isym = 18 inv. 180 deg rotation - cart. axis [-1,0,1] cryst. s(18) = ( 0 0 1 ) ( 0 1 0 ) ( 1 0 0 ) cart. s(18) = ( 0.0000000 0.0000000 1.0000000 ) ( 0.0000000 1.0000000 0.0000000 ) ( 1.0000000 0.0000000 0.0000000 ) isym = 19 inv. 90 deg rotation - cart. axis [0,1,0] cryst. s(19) = ( 0 0 1 ) ( 0 -1 0 ) ( -1 0 0 ) cart. s(19) = ( 0.0000000 0.0000000 -1.0000000 ) ( 0.0000000 -1.0000000 0.0000000 ) ( 1.0000000 0.0000000 0.0000000 ) isym = 20 inv. 90 deg rotation - cart. axis [0,-1,0] cryst. s(20) = ( 0 0 -1 ) ( 0 -1 0 ) ( 1 0 0 ) cart. s(20) = ( 0.0000000 0.0000000 1.0000000 ) ( 0.0000000 -1.0000000 0.0000000 ) ( -1.0000000 0.0000000 0.0000000 ) isym = 21 inv. 180 deg rotation - cart. axis [0,1,1] cryst. s(21) = ( 1 0 0 ) ( 0 0 -1 ) ( 0 -1 0 ) cart. s(21) = ( 1.0000000 0.0000000 0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) ( 0.0000000 -1.0000000 0.0000000 ) isym = 22 inv. 180 deg rotation - cart. axis [0,1,-1] cryst. s(22) = ( 1 0 0 ) ( 0 0 1 ) ( 0 1 0 ) cart. s(22) = ( 1.0000000 0.0000000 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) ( 0.0000000 1.0000000 0.0000000 ) isym = 23 inv. 90 deg rotation - cart. axis [-1,0,0] cryst. s(23) = ( -1 0 0 ) ( 0 0 1 ) ( 0 -1 0 ) cart. s(23) = ( -1.0000000 0.0000000 0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) ( 0.0000000 1.0000000 0.0000000 ) isym = 24 inv. 90 deg rotation - cart. axis [1,0,0] cryst. s(24) = ( -1 0 0 ) ( 0 0 -1 ) ( 0 1 0 ) cart. s(24) = ( -1.0000000 0.0000000 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) ( 0.0000000 -1.0000000 0.0000000 ) point group T_d (-43m) there are 5 classes the character table: E 8C3 3C2 6S4 6s_d A_1 1.00 1.00 1.00 1.00 1.00 A_2 1.00 1.00 1.00 -1.00 -1.00 E 2.00 -1.00 2.00 0.00 0.00 T_1 3.00 0.00 -1.00 1.00 -1.00 T_2 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 5 7 8 6 12 9 10 11 120 deg rotation - cart. axis [-1,-1,-1] 3C2 2 3 4 180 deg rotation - cart. axis [0,0,1] 6S4 15 16 20 19 23 24 inv. 90 deg rotation - cart. axis [0,0,-1] 6s_d 13 14 17 18 21 22 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) = ( 0.0000000 0.5000000 0.5000000 ) 3 Si tau( 3) = ( 0.5000000 0.0000000 0.5000000 ) 4 Si tau( 4) = ( 0.5000000 0.5000000 0.0000000 ) 5 Si tau( 5) = ( 0.7500000 0.2500000 0.7500000 ) 6 Si tau( 6) = ( 0.2500000 0.2500000 0.2500000 ) 7 Si tau( 7) = ( 0.2500000 0.7500000 0.7500000 ) 8 Si tau( 8) = ( 0.7500000 0.7500000 0.2500000 ) Crystallographic axes site n. atom positions (cryst. coord.) 1 Si tau( 1) = ( 0.0000000 0.0000000 0.0000000 ) 2 Si tau( 2) = ( 0.0000000 0.5000000 0.5000000 ) 3 Si tau( 3) = ( 0.5000000 0.0000000 0.5000000 ) 4 Si tau( 4) = ( 0.5000000 0.5000000 0.0000000 ) 5 Si tau( 5) = ( 0.7500000 0.2500000 0.7500000 ) 6 Si tau( 6) = ( 0.2500000 0.2500000 0.2500000 ) 7 Si tau( 7) = ( 0.2500000 0.7500000 0.7500000 ) 8 Si tau( 8) = ( 0.7500000 0.7500000 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) = ( -0.0185185 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 Dense grid: 23871 G-vectors FFT dimensions: ( 36, 36, 36) Dynamical RAM for wfc: 0.08 MB Dynamical RAM for wfc (w. buffer): 0.08 MB Dynamical RAM for str. fact: 0.03 MB Dynamical RAM for local pot: 0.00 MB Dynamical RAM for nlocal pot: 0.33 MB Dynamical RAM for qrad: 0.57 MB Dynamical RAM for rho,v,vnew: 0.18 MB Dynamical RAM for G-vectors: 0.13 MB Dynamical RAM for h,s,v(r/c): 0.07 MB Dynamical RAM for : 0.03 MB Dynamical RAM for psi: 0.30 MB Dynamical RAM for hpsi: 0.30 MB Dynamical RAM for wfcinit/wfcrot: 1.35 MB Estimated static dynamical RAM per process > 1.53 MB Estimated max dynamical RAM per process > 2.88 MB Estimated total dynamical RAM > 34.58 MB The potential is recalculated from file : ./SI.save/charge-density.dat Starting wfcs are 128 randomized atomic wfcs Band Structure Calculation Davidson diagonalization with overlap Computing kpt #: 1 total cpu time spent up to now is 0.4 secs Computing kpt #: 2 total cpu time spent up to now is 0.5 secs Computing kpt #: 3 total cpu time spent up to now is 0.6 secs Computing kpt #: 4 total cpu time spent up to now is 0.7 secs Computing kpt #: 5 total cpu time spent up to now is 0.8 secs Computing kpt #: 6 total cpu time spent up to now is 0.9 secs Computing kpt #: 7 total cpu time spent up to now is 1.0 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 2.2 secs Computing kpt #: 17 total cpu time spent up to now is 2.3 secs Computing kpt #: 18 total cpu time spent up to now is 2.4 secs Computing kpt #: 19 total cpu time spent up to now is 2.5 secs Computing kpt #: 20 total cpu time spent up to now is 2.6 secs Computing kpt #: 21 total cpu time spent up to now is 2.7 secs Computing kpt #: 22 total cpu time spent up to now is 2.8 secs Computing kpt #: 23 total cpu time spent up to now is 2.9 secs Computing kpt #: 24 total cpu time spent up to now is 3.0 secs Computing kpt #: 25 total cpu time spent up to now is 3.1 secs Computing kpt #: 26 total cpu time spent up to now is 3.2 secs Computing kpt #: 27 total cpu time spent up to now is 3.3 secs Computing kpt #: 28 total cpu time spent up to now is 3.3 secs Computing kpt #: 29 total cpu time spent up to now is 3.4 secs Computing kpt #: 30 total cpu time spent up to now is 3.6 secs Computing kpt #: 31 total cpu time spent up to now is 3.7 secs Computing kpt #: 32 total cpu time spent up to now is 3.8 secs Computing kpt #: 33 total cpu time spent up to now is 3.9 secs Computing kpt #: 34 total cpu time spent up to now is 4.0 secs Computing kpt #: 35 total cpu time spent up to now is 4.1 secs Computing kpt #: 36 total cpu time spent up to now is 4.2 secs Computing kpt #: 37 total cpu time spent up to now is 4.3 secs Computing kpt #: 38 total cpu time spent up to now is 4.4 secs Computing kpt #: 39 total cpu time spent up to now is 4.5 secs Computing kpt #: 40 total cpu time spent up to now is 4.6 secs Computing kpt #: 41 total cpu time spent up to now is 4.7 secs Computing kpt #: 42 total cpu time spent up to now is 4.8 secs Computing kpt #: 43 total cpu time spent up to now is 4.9 secs Computing kpt #: 44 total cpu time spent up to now is 5.0 secs Computing kpt #: 45 total cpu time spent up to now is 5.1 secs Computing kpt #: 46 total cpu time spent up to now is 5.2 secs Computing kpt #: 47 total cpu time spent up to now is 5.3 secs Computing kpt #: 48 total cpu time spent up to now is 5.4 secs Computing kpt #: 49 total cpu time spent up to now is 5.6 secs Computing kpt #: 50 total cpu time spent up to now is 5.7 secs Computing kpt #: 51 total cpu time spent up to now is 5.8 secs Computing kpt #: 52 total cpu time spent up to now is 6.1 secs Computing kpt #: 53 total cpu time spent up to now is 6.2 secs Computing kpt #: 54 total cpu time spent up to now is 6.3 secs Computing kpt #: 55 total cpu time spent up to now is 6.4 secs Computing kpt #: 56 total cpu time spent up to now is 6.5 secs Computing kpt #: 57 total cpu time spent up to now is 6.6 secs Computing kpt #: 58 total cpu time spent up to now is 6.7 secs Computing kpt #: 59 total cpu time spent up to now is 6.8 secs Computing kpt #: 60 total cpu time spent up to now is 6.9 secs Computing kpt #: 61 total cpu time spent up to now is 7.0 secs Computing kpt #: 62 total cpu time spent up to now is 7.1 secs Computing kpt #: 63 total cpu time spent up to now is 7.2 secs Computing kpt #: 64 total cpu time spent up to now is 7.3 secs Computing kpt #: 65 total cpu time spent up to now is 7.4 secs Computing kpt #: 66 total cpu time spent up to now is 7.5 secs Computing kpt #: 67 total cpu time spent up to now is 7.6 secs Computing kpt #: 68 total cpu time spent up to now is 7.7 secs Computing kpt #: 69 total cpu time spent up to now is 7.9 secs Computing kpt #: 70 total cpu time spent up to now is 8.0 secs Computing kpt #: 71 total cpu time spent up to now is 8.1 secs Computing kpt #: 72 total cpu time spent up to now is 8.2 secs Computing kpt #: 73 total cpu time spent up to now is 8.3 secs Computing kpt #: 74 total cpu time spent up to now is 8.4 secs Computing kpt #: 75 total cpu time spent up to now is 8.5 secs Computing kpt #: 76 total cpu time spent up to now is 8.6 secs Computing kpt #: 77 total cpu time spent up to now is 8.8 secs Computing kpt #: 78 total cpu time spent up to now is 8.9 secs Computing kpt #: 79 total cpu time spent up to now is 9.0 secs Computing kpt #: 80 total cpu time spent up to now is 9.1 secs Computing kpt #: 81 total cpu time spent up to now is 9.2 secs Computing kpt #: 82 total cpu time spent up to now is 9.3 secs Computing kpt #: 83 total cpu time spent up to now is 9.4 secs Computing kpt #: 84 total cpu time spent up to now is 9.5 secs Computing kpt #: 85 total cpu time spent up to now is 9.6 secs Computing kpt #: 86 total cpu time spent up to now is 9.7 secs Computing kpt #: 87 total cpu time spent up to now is 9.8 secs Computing kpt #: 88 total cpu time spent up to now is 9.9 secs Computing kpt #: 89 total cpu time spent up to now is 10.0 secs Computing kpt #: 90 total cpu time spent up to now is 10.1 secs Computing kpt #: 91 total cpu time spent up to now is 10.2 secs Computing kpt #: 92 total cpu time spent up to now is 10.3 secs Computing kpt #: 93 total cpu time spent up to now is 10.4 secs Computing kpt #: 94 total cpu time spent up to now is 10.5 secs Computing kpt #: 95 total cpu time spent up to now is 10.7 secs Computing kpt #: 96 total cpu time spent up to now is 10.8 secs Computing kpt #: 97 total cpu time spent up to now is 10.9 secs Computing kpt #: 98 total cpu time spent up to now is 11.0 secs Computing kpt #: 99 total cpu time spent up to now is 11.1 secs Computing kpt #: 100 total cpu time spent up to now is 11.2 secs ethr = 3.13E-11, avg # of iterations = 19.5 total cpu time spent up to now is 11.2 secs End of band structure calculation k =-0.5000 0.5000 0.5000 ( 3016 PWs) bands (ev): -3.4008 -3.4008 -3.4008 -3.4008 -0.7429 -0.7429 -0.7429 -0.7429 5.0273 5.0273 5.0273 5.0273 5.0273 5.0273 5.0273 5.0273 7.7525 7.7525 7.7525 7.7525 k =-0.4889 0.4889 0.4889 ( 3016 PWs) bands (ev): -3.4079 -3.4001 -3.4001 -3.4001 -0.7410 -0.7410 -0.7410 -0.7327 5.0142 5.0142 5.0142 5.0239 5.0239 5.0239 5.0282 5.0282 7.7535 7.7656 7.7656 7.7656 k =-0.4778 0.4778 0.4778 ( 3016 PWs) bands (ev): -3.4290 -3.3982 -3.3982 -3.3982 -0.7353 -0.7353 -0.7353 -0.7024 4.9759 4.9759 4.9759 5.0137 5.0137 5.0137 5.0308 5.0308 7.7566 7.8038 7.8038 7.8038 k =-0.4667 0.4667 0.4667 ( 3028 PWs) bands (ev): -3.4633 -3.3951 -3.3951 -3.3951 -0.7258 -0.7258 -0.7258 -0.6532 4.9147 4.9147 4.9147 4.9969 4.9969 4.9969 5.0353 5.0353 7.7616 7.8641 7.8641 7.8641 k =-0.4556 0.4556 0.4556 ( 3028 PWs) bands (ev): -3.5094 -3.3905 -3.3905 -3.3905 -0.7126 -0.7126 -0.7126 -0.5862 4.8338 4.8338 4.8338 4.9739 4.9739 4.9739 5.0415 5.0415 7.7686 7.9424 7.9424 7.9424 k =-0.4444 0.4444 0.4444 ( 3028 PWs) bands (ev): -3.5649 -3.3849 -3.3849 -3.3849 -0.6958 -0.6958 -0.6958 -0.5030 4.7368 4.7368 4.7368 4.9450 4.9450 4.9450 5.0495 5.0495 7.7782 8.0328 8.0328 8.0328 k =-0.4333 0.4333 0.4333 ( 3013 PWs) bands (ev): -3.6289 -3.3775 -3.3775 -3.3775 -0.6754 -0.6754 -0.6754 -0.4057 4.6272 4.6272 4.6272 4.9107 4.9107 4.9107 5.0592 5.0592 7.7893 8.1291 8.1291 8.1291 k =-0.4222 0.4222 0.4222 ( 3013 PWs) bands (ev): -3.6994 -3.3687 -3.3687 -3.3687 -0.6520 -0.6519 -0.6519 -0.2958 4.5081 4.5081 4.5081 4.8716 4.8716 4.8716 5.0707 5.0707 7.8025 8.2226 8.2226 8.2226 k =-0.4111 0.4111 0.4111 ( 3025 PWs) bands (ev): -3.7749 -3.3588 -3.3588 -3.3588 -0.6254 -0.6254 -0.6254 -0.1747 4.3819 4.3819 4.3819 4.8282 4.8282 4.8282 5.0840 5.0840 7.8176 8.3056 8.3056 8.3056 k =-0.4000 0.4000 0.4000 ( 3028 PWs) bands (ev): -3.8542 -3.3471 -3.3471 -3.3471 -0.5960 -0.5960 -0.5960 -0.0439 4.2509 4.2509 4.2509 4.7811 4.7811 4.7811 5.0991 5.0991 7.8347 8.3696 8.3696 8.3696 k =-0.3889 0.3889 0.3889 ( 3028 PWs) bands (ev): -3.9362 -3.3338 -3.3338 -3.3338 -0.5639 -0.5639 -0.5639 0.0957 4.1171 4.1171 4.1171 4.7308 4.7308 4.7308 5.1159 5.1159 7.8538 8.4085 8.4085 8.4085 k =-0.3778 0.3778 0.3778 ( 3022 PWs) bands (ev): -4.0200 -3.3189 -3.3189 -3.3189 -0.5295 -0.5295 -0.5295 0.2429 3.9819 3.9819 3.9819 4.6780 4.6780 4.6780 5.1344 5.1344 7.8748 8.4203 8.4203 8.4203 k =-0.3667 0.3667 0.3667 ( 3016 PWs) bands (ev): -4.1047 -3.3022 -3.3022 -3.3022 -0.4932 -0.4932 -0.4932 0.3970 3.8466 3.8466 3.8466 4.6231 4.6231 4.6231 5.1547 5.1547 7.8977 8.4077 8.4077 8.4077 k =-0.3556 0.3556 0.3556 ( 3001 PWs) bands (ev): -4.1897 -3.2838 -3.2838 -3.2838 -0.4554 -0.4554 -0.4554 0.5576 3.7124 3.7124 3.7124 4.5666 4.5666 4.5666 5.1767 5.1767 7.9236 8.3758 8.3758 8.3758 k =-0.3444 0.3444 0.3444 ( 3013 PWs) bands (ev): -4.2744 -3.2639 -3.2639 -3.2639 -0.4168 -0.4168 -0.4168 0.7234 3.5804 3.5804 3.5804 4.5089 4.5089 4.5089 5.2005 5.2005 7.9502 8.3295 8.3295 8.3295 k =-0.3333 0.3333 0.3333 ( 3013 PWs) bands (ev): -4.3584 -3.2420 -3.2420 -3.2420 -0.3776 -0.3776 -0.3776 0.8944 3.4516 3.4516 3.4516 4.4505 4.4505 4.4505 5.2259 5.2259 7.9787 8.2736 8.2736 8.2736 k =-0.3222 0.3222 0.3222 ( 3007 PWs) bands (ev): -4.4411 -3.2183 -3.2183 -3.2183 -0.3387 -0.3387 -0.3387 1.0700 3.3270 3.3270 3.3270 4.3918 4.3918 4.3918 5.2530 5.2530 8.0100 8.2110 8.2110 8.2110 k =-0.3111 0.3111 0.3111 ( 3001 PWs) bands (ev): -4.5232 -3.1925 -3.1925 -3.1925 -0.3007 -0.3007 -0.3007 1.2498 3.2077 3.2077 3.2077 4.3330 4.3330 4.3330 5.2817 5.2817 8.0420 8.1440 8.1440 8.1440 k =-0.3000 0.3000 0.3000 ( 2998 PWs) bands (ev): -4.6031 -3.1650 -3.1650 -3.1650 -0.2644 -0.2644 -0.2644 1.4336 3.0948 3.0948 3.0948 4.2746 4.2746 4.2746 5.3120 5.3120 8.0744 8.0744 8.0744 8.0756 k =-0.2889 0.2889 0.2889 ( 2998 PWs) bands (ev): -4.6811 -3.1353 -3.1353 -3.1353 -0.2312 -0.2312 -0.2312 1.6210 2.9892 2.9892 2.9892 4.2167 4.2167 4.2167 5.3438 5.3438 8.0034 8.0034 8.0034 8.1108 k =-0.2778 0.2778 0.2778 ( 3010 PWs) bands (ev): -4.7570 -3.1037 -3.1037 -3.1037 -0.2021 -0.2021 -0.2021 1.8117 2.8921 2.8921 2.8921 4.1596 4.1596 4.1596 5.3772 5.3772 7.9320 7.9320 7.9320 8.1475 k =-0.2667 0.2667 0.2667 ( 3010 PWs) bands (ev): -4.8307 -3.0698 -3.0698 -3.0698 -0.1779 -0.1779 -0.1779 2.0056 2.8048 2.8048 2.8048 4.1036 4.1036 4.1036 5.4120 5.4120 7.8608 7.8608 7.8608 8.1856 k =-0.2556 0.2556 0.2556 ( 2998 PWs) bands (ev): -4.9018 -3.0337 -3.0337 -3.0337 -0.1598 -0.1598 -0.1598 2.2023 2.7285 2.7285 2.7285 4.0488 4.0488 4.0488 5.4483 5.4483 7.7908 7.7908 7.7908 8.2251 k =-0.2444 0.2444 0.2444 ( 2998 PWs) bands (ev): -4.9707 -2.9955 -2.9955 -2.9955 -0.1492 -0.1492 -0.1492 2.4016 2.6642 2.6642 2.6642 3.9954 3.9954 3.9954 5.4858 5.4858 7.7219 7.7219 7.7219 8.2657 k =-0.2333 0.2333 0.2333 ( 3004 PWs) bands (ev): -5.0369 -2.9551 -2.9551 -2.9551 -0.1471 -0.1471 -0.1471 2.6032 2.6130 2.6130 2.6130 3.9436 3.9436 3.9436 5.5246 5.5246 7.6546 7.6546 7.6546 8.3074 k =-0.2222 0.2222 0.2222 ( 3007 PWs) bands (ev): -5.1004 -2.9125 -2.9125 -2.9125 -0.1543 -0.1543 -0.1543 2.5755 2.5755 2.5755 2.8070 3.8934 3.8934 3.8934 5.5646 5.5646 7.5891 7.5891 7.5891 8.3500 k =-0.2111 0.2111 0.2111 ( 3007 PWs) bands (ev): -5.1614 -2.8675 -2.8675 -2.8675 -0.1711 -0.1711 -0.1711 2.5524 2.5524 2.5524 3.0125 3.8452 3.8452 3.8452 5.6055 5.6055 7.5261 7.5261 7.5261 8.3930 k =-0.2000 0.2000 0.2000 ( 3019 PWs) bands (ev): -5.2194 -2.8207 -2.8207 -2.8207 -0.1982 -0.1982 -0.1982 2.5434 2.5434 2.5434 3.2199 3.7988 3.7988 3.7989 5.6473 5.6473 7.4654 7.4654 7.4654 8.4374 k =-0.1889 0.1889 0.1889 ( 3013 PWs) bands (ev): -5.2745 -2.7709 -2.7709 -2.7709 -0.2349 -0.2349 -0.2349 2.5484 2.5484 2.5484 3.4281 3.7546 3.7546 3.7546 5.6899 5.6899 7.4075 7.4075 7.4075 8.4812 k =-0.1778 0.1778 0.1778 ( 3007 PWs) bands (ev): -5.3270 -2.7191 -2.7191 -2.7191 -0.2808 -0.2808 -0.2808 2.5665 2.5665 2.5665 3.6370 3.7125 3.7125 3.7125 5.7329 5.7329 7.3527 7.3527 7.3527 8.5251 k =-0.1667 0.1667 0.1667 ( 2995 PWs) bands (ev): -5.3757 -2.6649 -2.6649 -2.6649 -0.3355 -0.3355 -0.3355 2.5966 2.5966 2.5966 3.6725 3.6725 3.6726 3.8468 5.7764 5.7764 7.3005 7.3005 7.3005 8.5699 k =-0.1556 0.1556 0.1556 ( 3002 PWs) bands (ev): -5.4219 -2.6084 -2.6084 -2.6084 -0.3980 -0.3980 -0.3980 2.6374 2.6374 2.6374 3.6349 3.6349 3.6349 4.0564 5.8199 5.8199 7.2512 7.2512 7.2512 8.6127 k =-0.1444 0.1444 0.1444 ( 2996 PWs) bands (ev): -5.4651 -2.5495 -2.5495 -2.5495 -0.4670 -0.4670 -0.4670 2.6875 2.6875 2.6875 3.5997 3.5997 3.5997 4.2659 5.8633 5.8633 7.2051 7.2051 7.2051 8.5397 k =-0.1333 0.1333 0.1333 ( 2996 PWs) bands (ev): -5.5050 -2.4884 -2.4884 -2.4884 -0.5415 -0.5415 -0.5415 2.7451 2.7451 2.7451 3.5668 3.5668 3.5668 4.4738 5.9061 5.9061 7.1622 7.1622 7.1622 8.3445 k =-0.1222 0.1222 0.1222 ( 2984 PWs) bands (ev): -5.5419 -2.4248 -2.4248 -2.4248 -0.6204 -0.6204 -0.6204 2.8087 2.8087 2.8087 3.5364 3.5364 3.5364 4.6797 5.9482 5.9482 7.1228 7.1228 7.1228 8.1573 k =-0.1111 0.1111 0.1111 ( 2990 PWs) bands (ev): -5.5757 -2.3591 -2.3591 -2.3591 -0.7032 -0.7032 -0.7032 2.8766 2.8766 2.8766 3.5086 3.5086 3.5086 4.8825 5.9890 5.9890 7.0865 7.0865 7.0865 7.9789 k =-0.1000 0.1000 0.1000 ( 2972 PWs) bands (ev): -5.6061 -2.2909 -2.2909 -2.2909 -0.7885 -0.7885 -0.7885 2.9469 2.9469 2.9469 3.4832 3.4832 3.4832 5.0817 6.0281 6.0281 7.0538 7.0538 7.0538 7.8108 k =-0.0889 0.0889 0.0889 ( 2984 PWs) bands (ev): -5.6335 -2.2210 -2.2210 -2.2210 -0.8761 -0.8761 -0.8761 3.0178 3.0178 3.0178 3.4605 3.4605 3.4605 5.2745 6.0652 6.0652 7.0244 7.0244 7.0244 7.6531 k =-0.0778 0.0778 0.0778 ( 2984 PWs) bands (ev): -5.6578 -2.1487 -2.1487 -2.1487 -0.9650 -0.9650 -0.9650 3.0874 3.0874 3.0874 3.4403 3.4403 3.4403 5.4594 6.0997 6.0997 6.9986 6.9986 6.9986 7.5082 k =-0.0667 0.0667 0.0667 ( 2981 PWs) bands (ev): -5.6788 -2.0743 -2.0743 -2.0743 -1.0545 -1.0545 -1.0545 3.1539 3.1539 3.1539 3.4228 3.4228 3.4228 5.6339 6.1310 6.1310 6.9765 6.9765 6.9765 7.3768 k =-0.0556 0.0556 0.0556 ( 2981 PWs) bands (ev): -5.6967 -1.9978 -1.9978 -1.9978 -1.1446 -1.1446 -1.1446 3.2150 3.2150 3.2150 3.4080 3.4080 3.4080 5.7946 6.1587 6.1587 6.9583 6.9583 6.9583 7.2610 k =-0.0444 0.0444 0.0444 ( 2969 PWs) bands (ev): -5.7113 -1.9191 -1.9191 -1.9191 -1.2344 -1.2344 -1.2344 3.2688 3.2688 3.2688 3.3958 3.3958 3.3958 5.9374 6.1822 6.1822 6.9442 6.9442 6.9442 7.1623 k =-0.0333 0.0333 0.0333 ( 2963 PWs) bands (ev): -5.7226 -1.8386 -1.8386 -1.8386 -1.3240 -1.3240 -1.3240 3.3133 3.3133 3.3133 3.3863 3.3863 3.3863 6.0574 6.2011 6.2011 6.9349 6.9349 6.9349 7.0815 k =-0.0222 0.0222 0.0222 ( 2957 PWs) bands (ev): -5.7307 -1.7565 -1.7565 -1.7565 -1.4127 -1.4127 -1.4127 3.3465 3.3465 3.3465 3.3795 3.3795 3.3795 6.1488 6.2149 6.2149 6.9312 6.9312 6.9312 7.0194 k =-0.0111 0.0111 0.0111 ( 2957 PWs) bands (ev): -5.7356 -1.6726 -1.6726 -1.6726 -1.5006 -1.5006 -1.5006 3.3671 3.3671 3.3671 3.3755 3.3755 3.3755 6.2065 6.2234 6.2234 6.9348 6.9348 6.9348 6.9757 k = 0.0000 0.0000 0.0000 ( 2969 PWs) bands (ev): -5.7381 -1.5873 -1.5873 -1.5873 -1.5873 -1.5873 -1.5873 3.3741 3.3741 3.3741 3.3741 3.3741 3.3741 6.2261 6.2261 6.2261 6.9485 6.9485 6.9485 6.9485 k =-0.0185 0.0000 0.0000 ( 2961 PWs) bands (ev): -5.7360 -1.7298 -1.5868 -1.5868 -1.5868 -1.5868 -1.4430 3.3695 3.3695 3.3695 3.3695 3.3755 3.3755 6.2156 6.2196 6.2196 6.9175 6.9569 6.9569 6.9569 k =-0.0370 0.0000 0.0000 ( 2961 PWs) bands (ev): -5.7315 -1.8705 -1.5853 -1.5853 -1.5853 -1.5853 -1.2969 3.3559 3.3559 3.3559 3.3559 3.3795 3.3795 6.1847 6.2002 6.2002 6.8904 6.9818 6.9818 6.9818 k =-0.0556 0.0000 0.0000 ( 2962 PWs) bands (ev): -5.7240 -2.0094 -1.5828 -1.5828 -1.5828 -1.5828 -1.1492 3.3337 3.3337 3.3337 3.3337 3.3863 3.3863 6.1344 6.1688 6.1688 6.8674 7.0228 7.0228 7.0228 k =-0.0741 0.0000 0.0000 ( 2974 PWs) bands (ev): -5.7134 -2.1463 -1.5794 -1.5794 -1.5794 -1.5794 -1.0002 3.3036 3.3036 3.3036 3.3036 3.3958 3.3958 6.0664 6.1263 6.1263 6.8482 7.0791 7.0791 7.0791 k =-0.0926 0.0000 0.0000 ( 2982 PWs) bands (ev): -5.6999 -2.2811 -1.5752 -1.5752 -1.5752 -1.5752 -0.8494 3.2665 3.2665 3.2665 3.2665 3.4080 3.4080 5.9828 6.0742 6.0742 6.8330 7.1500 7.1500 7.1500 k =-0.1111 0.0000 0.0000 ( 2986 PWs) bands (ev): -5.6834 -2.4139 -1.5700 -1.5700 -1.5700 -1.5700 -0.6970 3.2235 3.2235 3.2235 3.2235 3.4229 3.4229 5.8855 6.0140 6.0140 6.8215 7.2211 7.2346 7.2346 k =-0.1296 0.0000 0.0000 ( 2998 PWs) bands (ev): -5.6633 -2.5447 -1.5642 -1.5642 -1.5642 -1.5642 -0.5435 3.1754 3.1754 3.1754 3.1754 3.4406 3.4406 5.7770 5.9469 5.9469 6.8139 7.2813 7.3317 7.3317 k =-0.1481 0.0000 0.0000 ( 2990 PWs) bands (ev): -5.6408 -2.6732 -1.5571 -1.5571 -1.5571 -1.5571 -0.3885 3.1235 3.1235 3.1235 3.1235 3.4608 3.4608 5.6584 5.8743 5.8743 6.8099 7.3458 7.4409 7.4409 k =-0.1667 0.0000 0.0000 ( 2990 PWs) bands (ev): -5.6152 -2.7995 -1.5496 -1.5496 -1.5496 -1.5496 -0.2322 3.0688 3.0688 3.0688 3.0688 3.4838 3.4838 5.5317 5.7973 5.7973 6.8097 7.4147 7.5603 7.5603 k =-0.1852 0.0000 0.0000 ( 2998 PWs) bands (ev): -5.5869 -2.9235 -1.5414 -1.5414 -1.5414 -1.5414 -0.0750 3.0122 3.0122 3.0122 3.0122 3.5095 3.5095 5.3981 5.7170 5.7170 6.8130 7.4876 7.6894 7.6894 k =-0.2037 0.0000 0.0000 ( 2982 PWs) bands (ev): -5.5554 -3.0453 -1.5324 -1.5324 -1.5324 -1.5324 0.0835 2.9546 2.9546 2.9546 2.9546 3.5378 3.5378 5.2589 5.6343 5.6343 6.8199 7.5651 7.8277 7.8277 k =-0.2222 0.0000 0.0000 ( 2990 PWs) bands (ev): -5.5212 -3.1647 -1.5233 -1.5233 -1.5233 -1.5233 0.2432 2.8968 2.8968 2.8968 2.8968 3.5688 3.5688 5.1147 5.5496 5.5496 6.8304 7.6470 7.9736 7.9736 k =-0.2407 0.0000 0.0000 ( 2990 PWs) bands (ev): -5.4838 -3.2818 -1.5140 -1.5140 -1.5140 -1.5140 0.4038 2.8396 2.8396 2.8396 2.8396 3.6024 3.6024 4.9669 5.4640 5.4640 6.8444 7.7333 8.1269 8.1269 k =-0.2593 0.0000 0.0000 ( 2990 PWs) bands (ev): -5.4434 -3.3964 -1.5043 -1.5043 -1.5043 -1.5043 0.5652 2.7837 2.7837 2.7837 2.7837 3.6386 3.6386 4.8152 5.3778 5.3778 6.8617 7.8240 8.2143 8.2870 k =-0.2778 0.0000 0.0000 ( 2990 PWs) bands (ev): -5.4001 -3.5086 -1.4948 -1.4948 -1.4948 -1.4948 0.7275 2.7296 2.7296 2.7296 2.7296 3.6774 3.6774 4.6614 5.2914 5.2914 6.8824 7.9189 8.1466 8.4531 k =-0.2963 0.0000 0.0000 ( 2986 PWs) bands (ev): -5.3538 -3.6178 -1.4853 -1.4853 -1.4853 -1.4853 0.8902 2.6780 2.6780 2.6780 2.6780 3.7189 3.7189 4.5054 5.2053 5.2053 6.9068 8.0183 8.0783 8.6248 k =-0.3148 0.0000 0.0000 ( 2994 PWs) bands (ev): -5.3049 -3.7250 -1.4761 -1.4761 -1.4761 -1.4761 1.0538 2.6292 2.6292 2.6292 2.6292 3.7629 3.7629 4.3470 5.1196 5.1196 6.9340 8.0092 8.1219 8.8016 k =-0.3333 0.0000 0.0000 ( 2986 PWs) bands (ev): -5.2528 -3.8297 -1.4672 -1.4672 -1.4672 -1.4672 1.2181 2.5838 2.5838 2.5838 2.5838 3.8094 3.8094 4.1879 5.0348 5.0348 6.9643 7.9405 8.2297 8.9831 k =-0.3519 0.0000 0.0000 ( 2994 PWs) bands (ev): -5.1974 -3.9318 -1.4591 -1.4591 -1.4591 -1.4591 1.3829 2.5421 2.5421 2.5421 2.5421 3.8585 3.8585 4.0273 4.9511 4.9511 6.9978 7.8722 8.3416 9.1685 k =-0.3704 0.0000 0.0000 ( 2982 PWs) bands (ev): -5.1395 -4.0314 -1.4512 -1.4512 -1.4512 -1.4512 1.5485 2.5044 2.5044 2.5044 2.5044 3.8652 3.9100 3.9100 4.8686 4.8686 7.0342 7.8044 8.4576 9.3576 k =-0.3889 0.0000 0.0000 ( 2982 PWs) bands (ev): -5.0786 -4.1283 -1.4441 -1.4441 -1.4441 -1.4441 1.7141 2.4712 2.4712 2.4712 2.4712 3.7023 3.9640 3.9640 4.7875 4.7875 7.0736 7.7375 8.5775 9.5493 k =-0.4074 0.0000 0.0000 ( 2982 PWs) bands (ev): -5.0149 -4.2226 -1.4380 -1.4380 -1.4380 -1.4380 1.8800 2.4426 2.4426 2.4426 2.4426 3.5385 4.0205 4.0205 4.7079 4.7079 7.1158 7.6717 8.7011 9.7426 k =-0.4259 0.0000 0.0000 ( 2970 PWs) bands (ev): -4.9483 -4.3141 -1.4325 -1.4325 -1.4325 -1.4325 2.0460 2.4189 2.4189 2.4189 2.4189 3.3740 4.0793 4.0793 4.6301 4.6301 7.1608 7.6073 8.8283 9.9259 k =-0.4444 0.0000 0.0000 ( 2978 PWs) bands (ev): -4.8789 -4.4030 -1.4286 -1.4286 -1.4286 -1.4286 2.2122 2.4003 2.4003 2.4003 2.4003 3.2090 4.1405 4.1405 4.5540 4.5540 7.2085 7.5444 8.9588 9.7875 k =-0.4630 0.0000 0.0000 ( 2970 PWs) bands (ev): -4.8066 -4.4888 -1.4255 -1.4255 -1.4255 -1.4255 2.3791 2.3869 2.3869 2.3869 2.3869 3.0436 4.2040 4.2040 4.4799 4.4799 7.2593 7.4833 9.0928 9.6475 k =-0.4815 0.0000 0.0000 ( 2950 PWs) bands (ev): -4.7311 -4.5723 -1.4237 -1.4237 -1.4237 -1.4237 2.3788 2.3788 2.3788 2.3788 2.5460 2.8782 4.2697 4.2697 4.4078 4.4078 7.3120 7.4242 9.2294 9.5073 k =-0.5000 0.0000 0.0000 ( 2946 PWs) bands (ev): -4.6529 -4.6529 -1.4231 -1.4231 -1.4231 -1.4231 2.3761 2.3761 2.3761 2.3761 2.7122 2.7122 4.3377 4.3377 4.3377 4.3377 7.3670 7.3670 9.3676 9.3676 k =-0.5185 0.0000 0.0000 ( 2950 PWs) bands (ev): -4.7311 -4.5723 -1.4237 -1.4237 -1.4237 -1.4237 2.3788 2.3788 2.3788 2.3788 2.5460 2.8782 4.2697 4.2697 4.4078 4.4078 7.3120 7.4242 9.2294 9.5073 k =-0.5370 0.0000 0.0000 ( 2970 PWs) bands (ev): -4.8066 -4.4888 -1.4255 -1.4255 -1.4255 -1.4255 2.3791 2.3869 2.3869 2.3869 2.3869 3.0436 4.2040 4.2040 4.4799 4.4799 7.2593 7.4833 9.0928 9.6475 k =-0.5556 0.0000 0.0000 ( 2978 PWs) bands (ev): -4.8789 -4.4030 -1.4286 -1.4286 -1.4286 -1.4286 2.2122 2.4003 2.4003 2.4003 2.4003 3.2090 4.1405 4.1405 4.5540 4.5540 7.2085 7.5444 8.9588 9.7875 k =-0.5741 0.0000 0.0000 ( 2970 PWs) bands (ev): -4.9483 -4.3141 -1.4325 -1.4325 -1.4325 -1.4325 2.0460 2.4189 2.4189 2.4189 2.4189 3.3740 4.0793 4.0793 4.6301 4.6301 7.1608 7.6073 8.8283 9.9259 k =-0.5926 0.0000 0.0000 ( 2982 PWs) bands (ev): -5.0149 -4.2226 -1.4380 -1.4380 -1.4380 -1.4380 1.8800 2.4426 2.4426 2.4426 2.4426 3.5385 4.0205 4.0205 4.7079 4.7079 7.1158 7.6717 8.7011 9.7426 k =-0.6111 0.0000 0.0000 ( 2982 PWs) bands (ev): -5.0786 -4.1283 -1.4441 -1.4441 -1.4441 -1.4441 1.7141 2.4712 2.4712 2.4712 2.4712 3.7023 3.9640 3.9640 4.7875 4.7875 7.0736 7.7375 8.5775 9.5493 k =-0.6296 0.0000 0.0000 ( 2982 PWs) bands (ev): -5.1395 -4.0314 -1.4512 -1.4512 -1.4512 -1.4512 1.5485 2.5044 2.5044 2.5044 2.5044 3.8652 3.9100 3.9100 4.8686 4.8686 7.0342 7.8044 8.4576 9.3576 k =-0.6481 0.0000 0.0000 ( 2994 PWs) bands (ev): -5.1974 -3.9318 -1.4591 -1.4591 -1.4591 -1.4591 1.3829 2.5421 2.5421 2.5421 2.5421 3.8585 3.8585 4.0273 4.9511 4.9511 6.9978 7.8722 8.3416 9.1685 k =-0.6667 0.0000 0.0000 ( 2986 PWs) bands (ev): -5.2528 -3.8297 -1.4672 -1.4672 -1.4672 -1.4672 1.2181 2.5838 2.5838 2.5838 2.5838 3.8094 3.8094 4.1879 5.0348 5.0348 6.9643 7.9405 8.2297 8.9831 k =-0.6852 0.0000 0.0000 ( 2994 PWs) bands (ev): -5.3049 -3.7250 -1.4761 -1.4761 -1.4761 -1.4761 1.0538 2.6292 2.6292 2.6292 2.6292 3.7629 3.7629 4.3470 5.1196 5.1196 6.9340 8.0092 8.1219 8.8016 k =-0.7037 0.0000 0.0000 ( 2986 PWs) bands (ev): -5.3538 -3.6178 -1.4853 -1.4853 -1.4853 -1.4853 0.8902 2.6780 2.6780 2.6780 2.6780 3.7189 3.7189 4.5054 5.2053 5.2053 6.9068 8.0183 8.0783 8.6248 k =-0.7222 0.0000 0.0000 ( 2990 PWs) bands (ev): -5.4001 -3.5086 -1.4948 -1.4948 -1.4948 -1.4948 0.7275 2.7296 2.7296 2.7296 2.7296 3.6774 3.6774 4.6614 5.2914 5.2914 6.8824 7.9189 8.1466 8.4531 k =-0.7407 0.0000 0.0000 ( 2990 PWs) bands (ev): -5.4434 -3.3964 -1.5043 -1.5043 -1.5043 -1.5043 0.5652 2.7837 2.7837 2.7837 2.7837 3.6386 3.6386 4.8152 5.3778 5.3778 6.8617 7.8240 8.2143 8.2870 k =-0.7593 0.0000 0.0000 ( 2990 PWs) bands (ev): -5.4838 -3.2818 -1.5140 -1.5140 -1.5140 -1.5140 0.4038 2.8396 2.8396 2.8396 2.8396 3.6024 3.6024 4.9669 5.4640 5.4640 6.8444 7.7333 8.1269 8.1269 k =-0.7778 0.0000 0.0000 ( 2990 PWs) bands (ev): -5.5212 -3.1647 -1.5233 -1.5233 -1.5233 -1.5233 0.2432 2.8968 2.8968 2.8968 2.8968 3.5688 3.5688 5.1147 5.5496 5.5496 6.8304 7.6470 7.9736 7.9736 k =-0.7963 0.0000 0.0000 ( 2982 PWs) bands (ev): -5.5554 -3.0453 -1.5324 -1.5324 -1.5324 -1.5324 0.0835 2.9546 2.9546 2.9546 2.9546 3.5378 3.5378 5.2589 5.6343 5.6343 6.8199 7.5651 7.8277 7.8277 k =-0.8148 0.0000 0.0000 ( 2998 PWs) bands (ev): -5.5869 -2.9235 -1.5414 -1.5414 -1.5414 -1.5414 -0.0750 3.0122 3.0122 3.0122 3.0122 3.5095 3.5095 5.3981 5.7170 5.7170 6.8130 7.4876 7.6894 7.6894 k =-0.8333 0.0000 0.0000 ( 2990 PWs) bands (ev): -5.6152 -2.7995 -1.5496 -1.5496 -1.5496 -1.5496 -0.2322 3.0688 3.0688 3.0688 3.0688 3.4838 3.4838 5.5317 5.7973 5.7973 6.8097 7.4147 7.5603 7.5603 k =-0.8519 0.0000 0.0000 ( 2990 PWs) bands (ev): -5.6408 -2.6732 -1.5571 -1.5571 -1.5571 -1.5571 -0.3885 3.1235 3.1235 3.1235 3.1235 3.4608 3.4608 5.6584 5.8743 5.8743 6.8099 7.3458 7.4409 7.4409 k =-0.8704 0.0000 0.0000 ( 2998 PWs) bands (ev): -5.6633 -2.5447 -1.5642 -1.5642 -1.5642 -1.5642 -0.5435 3.1754 3.1754 3.1754 3.1754 3.4406 3.4406 5.7770 5.9469 5.9469 6.8139 7.2813 7.3317 7.3317 k =-0.8889 0.0000 0.0000 ( 2986 PWs) bands (ev): -5.6834 -2.4139 -1.5700 -1.5700 -1.5700 -1.5700 -0.6970 3.2235 3.2235 3.2235 3.2235 3.4229 3.4229 5.8855 6.0140 6.0140 6.8215 7.2211 7.2346 7.2346 k =-0.9074 0.0000 0.0000 ( 2982 PWs) bands (ev): -5.6999 -2.2811 -1.5752 -1.5752 -1.5752 -1.5752 -0.8494 3.2665 3.2665 3.2665 3.2665 3.4080 3.4080 5.9828 6.0742 6.0742 6.8330 7.1500 7.1500 7.1500 k =-0.9259 0.0000 0.0000 ( 2974 PWs) bands (ev): -5.7134 -2.1463 -1.5794 -1.5794 -1.5794 -1.5794 -1.0002 3.3036 3.3036 3.3036 3.3036 3.3958 3.3958 6.0664 6.1263 6.1263 6.8482 7.0791 7.0791 7.0791 k =-0.9444 0.0000 0.0000 ( 2962 PWs) bands (ev): -5.7240 -2.0094 -1.5828 -1.5828 -1.5828 -1.5828 -1.1492 3.3337 3.3337 3.3337 3.3337 3.3863 3.3863 6.1344 6.1688 6.1688 6.8674 7.0228 7.0228 7.0228 k =-0.9630 0.0000 0.0000 ( 2961 PWs) bands (ev): -5.7315 -1.8705 -1.5853 -1.5853 -1.5853 -1.5853 -1.2969 3.3559 3.3559 3.3559 3.3559 3.3795 3.3795 6.1847 6.2002 6.2002 6.8904 6.9818 6.9818 6.9818 k =-0.9815 0.0000 0.0000 ( 2961 PWs) bands (ev): -5.7360 -1.7298 -1.5868 -1.5868 -1.5868 -1.5868 -1.4430 3.3695 3.3695 3.3695 3.3695 3.3755 3.3755 6.2156 6.2196 6.2196 6.9175 6.9569 6.9569 6.9569 k =-1.0000 0.0000 0.0000 ( 2969 PWs) bands (ev): -5.7381 -1.5873 -1.5873 -1.5873 -1.5873 -1.5873 -1.5873 3.3741 3.3741 3.3741 3.3741 3.3741 3.3741 6.2261 6.2261 6.2261 6.9485 6.9485 6.9485 6.9485 Writing output data file SI.save/ init_run : 0.02s CPU 0.06s WALL ( 1 calls) electrons : 9.91s CPU 10.89s WALL ( 1 calls) Called by init_run: wfcinit : 0.00s CPU 0.00s WALL ( 1 calls) wfcinit:atom : 0.03s CPU 0.03s WALL ( 100 calls) wfcinit:wfcr : 2.59s CPU 2.83s WALL ( 100 calls) potinit : 0.00s CPU 0.02s WALL ( 1 calls) hinit0 : 0.00s CPU 0.02s WALL ( 1 calls) Called by electrons: c_bands : 9.91s CPU 10.89s WALL ( 1 calls) v_of_rho : 0.00s CPU 0.00s WALL ( 1 calls) v_h : 0.00s CPU 0.00s WALL ( 1 calls) v_xc : 0.00s CPU 0.00s WALL ( 1 calls) Called by c_bands: init_us_2 : 0.02s CPU 0.02s WALL ( 100 calls) cegterg : 6.81s CPU 7.22s WALL ( 122 calls) Called by sum_band: Called by *egterg: h_psi : 5.39s CPU 5.75s WALL ( 2172 calls) g_psi : 0.04s CPU 0.05s WALL ( 1950 calls) cdiaghg : 2.99s CPU 3.26s WALL ( 2050 calls) cegterg:over : 0.37s CPU 0.37s WALL ( 1950 calls) cegterg:upda : 0.22s CPU 0.22s WALL ( 1950 calls) cegterg:last : 0.09s CPU 0.10s WALL ( 422 calls) cdiaghg:chol : 0.18s CPU 0.19s WALL ( 2050 calls) cdiaghg:inve : 0.05s CPU 0.05s WALL ( 2050 calls) cdiaghg:para : 0.34s CPU 0.35s WALL ( 4100 calls) Called by h_psi: h_psi:pot : 5.36s CPU 5.72s WALL ( 2172 calls) h_psi:calbec : 0.36s CPU 0.36s WALL ( 2172 calls) vloc_psi : 4.78s CPU 5.11s WALL ( 2172 calls) add_vuspsi : 0.20s CPU 0.24s WALL ( 2172 calls) General routines calbec : 0.35s CPU 0.35s WALL ( 2172 calls) fft : 0.00s CPU 0.02s WALL ( 11 calls) fftw : 4.42s CPU 4.74s WALL ( 73634 calls) davcio : 0.02s CPU 0.02s WALL ( 200 calls) Parallel routines fft_scatt_xy : 0.40s CPU 0.44s WALL ( 73645 calls) fft_scatt_yz : 2.31s CPU 2.52s WALL ( 73645 calls) PWSCF : 10.21s CPU 12.09s WALL This run was terminated on: 9:36:59 16May2019 =------------------------------------------------------------------------------= JOB DONE. =------------------------------------------------------------------------------=