Program PWSCF v.5.4.0 starts on 15Mar2017 at 13: 1:25 This program is part of the open-source Quantum ESPRESSO suite for quantum simulation of materials; please cite "P. Giannozzi et al., J. Phys.:Condens. Matter 21 395502 (2009); URL http://www.quantum-espresso.org", in publications or presentations arising from this work. More details at http://www.quantum-espresso.org/quote Parallel version (MPI & OpenMP), running on 144 processor cores Number of MPI processes: 72 Threads/MPI process: 2 R & G space division: proc/nbgrp/npool/nimage = 72 Waiting for input... Reading input from standard input Current dimensions of program PWSCF are: Max number of different atomic species (ntypx) = 10 Max number of k-points (npk) = 40000 Max angular momentum in pseudopotentials (lmaxx) = 3 file I.rel-pbe-n-rrkjus_psl.1.0.0.UPF: wavefunction(s) 5S 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: 6* 6 procs) Parallelization info -------------------- sticks: dense smooth PW G-vecs: dense smooth PW Min 11 11 3 214 214 35 Max 12 12 4 220 220 39 Sum 823 823 253 15593 15593 2637 Message from routine sym_rho_init: likely internal error: no G-vectors found Message from routine sym_rho_init: likely internal error: no G-vectors found Message from routine sym_rho_init: likely internal error: no G-vectors found bravais-lattice index = 14 lattice parameter (alat) = 8.0627 a.u. unit-cell volume = 370.6217 (a.u.)^3 number of atoms/cell = 2 number of atomic types = 2 number of electrons = 18.00 number of Kohn-Sham states= 26 kinetic-energy cutoff = 46.0000 Ry charge density cutoff = 184.0000 Ry convergence threshold = 1.0E-08 mixing beta = 0.7000 number of iterations used = 8 plain mixing Exchange-correlation = PBE ( 1 4 3 4 0 0) Non magnetic calculation with spin-orbit celldm(1)= 8.062727 celldm(2)= 1.000000 celldm(3)= 1.000000 celldm(4)= 0.500000 celldm(5)= 0.500000 celldm(6)= 0.500000 crystal axes: (cart. coord. in units of alat) a(1) = ( 1.000000 0.000000 0.000000 ) a(2) = ( 0.500000 0.866025 0.000000 ) a(3) = ( 0.500000 0.288675 0.816497 ) reciprocal axes: (cart. coord. in units 2 pi/alat) b(1) = ( 1.000000 -0.577350 -0.408248 ) b(2) = ( 0.000000 1.154701 -0.408248 ) b(3) = ( 0.000000 0.000000 1.224745 ) PseudoPot. # 1 for I read from file: /users/gautes/Pseudo/I.rel-pbe-n-rrkjus_psl.1.0.0.UPF MD5 check sum: 7c65668ffc3f6431347fa26e98076fd5 Pseudo is Ultrasoft + core correction, Zval = 7.0 Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9656 Using radial grid of 1247 points, 10 beta functions with: l(1) = 0 l(2) = 0 l(3) = 1 l(4) = 1 l(5) = 1 l(6) = 1 l(7) = 2 l(8) = 2 l(9) = 2 l(10) = 2 Q(r) pseudized with 0 coefficients PseudoPot. # 2 for Ag read from file: /users/gautes/Pseudo/Ag.rel-pbe-n-rrkjus_psl.1.0.0.UPF MD5 check sum: 30ab375624a706b88a092e30a79375fd Pseudo is Ultrasoft + core correction, Zval = 11.0 Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9656 Using radial grid of 1237 points, 10 beta functions with: l(1) = 0 l(2) = 0 l(3) = 1 l(4) = 1 l(5) = 1 l(6) = 1 l(7) = 2 l(8) = 2 l(9) = 2 l(10) = 2 Q(r) pseudized with 0 coefficients atomic species valence mass pseudopotential I 7.00 126.90450 I( 1.00) Ag 11.00 107.86820 Ag( 1.00) 12 Sym. Ops., with inversion, found s frac. trans. isym = 1 identity cryst. s( 1) = ( 1 0 0 ) ( 0 1 0 ) ( 0 0 1 ) cart. s( 1) = ( 1.0000000 -0.0000000 0.0000000 ) ( 0.0000000 1.0000000 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) isym = 2 180 deg rotation - cart. axis [1,0,0] cryst. s( 2) = ( 1 0 0 ) ( 1 -1 0 ) ( 1 0 -1 ) cart. s( 2) = ( 1.0000000 -0.0000000 -0.0000000 ) ( 0.0000000 -1.0000000 -0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) isym = 3 120 deg rotation - cryst. axis [0,0,1] cryst. s( 3) = ( -1 1 0 ) ( -1 0 0 ) ( -1 0 1 ) cart. s( 3) = ( -0.5000000 -0.8660254 0.0000000 ) ( 0.8660254 -0.5000000 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) isym = 4 120 deg rotation - cryst. axis [0,0,-1] cryst. s( 4) = ( 0 -1 0 ) ( 1 -1 0 ) ( 0 -1 1 ) cart. s( 4) = ( -0.5000000 0.8660254 0.0000000 ) ( -0.8660254 -0.5000000 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) isym = 5 180 deg rotation - cryst. axis [0,1,0] cryst. s( 5) = ( 0 -1 0 ) ( -1 0 0 ) ( 0 0 -1 ) cart. s( 5) = ( -0.5000000 -0.8660254 -0.0000000 ) ( -0.8660254 0.5000000 -0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) isym = 6 180 deg rotation - cryst. axis [1,1,0] cryst. s( 6) = ( -1 1 0 ) ( 0 1 0 ) ( 0 1 -1 ) cart. s( 6) = ( -0.5000000 0.8660254 -0.0000000 ) ( 0.8660254 0.5000000 -0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) isym = 7 inversion cryst. s( 7) = ( -1 0 0 ) ( 0 -1 0 ) ( 0 0 -1 ) cart. s( 7) = ( -1.0000000 0.0000000 -0.0000000 ) ( 0.0000000 -1.0000000 -0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) isym = 8 inv. 180 deg rotation - cart. axis [1,0,0] cryst. s( 8) = ( -1 0 0 ) ( -1 1 0 ) ( -1 0 1 ) cart. s( 8) = ( -1.0000000 0.0000000 0.0000000 ) ( 0.0000000 1.0000000 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) isym = 9 inv. 120 deg rotation - cryst. axis [0,0,1] cryst. s( 9) = ( 1 -1 0 ) ( 1 0 0 ) ( 1 0 -1 ) cart. s( 9) = ( 0.5000000 0.8660254 -0.0000000 ) ( -0.8660254 0.5000000 -0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) isym = 10 inv. 120 deg rotation - cryst. axis [0,0,-1] cryst. s(10) = ( 0 1 0 ) ( -1 1 0 ) ( 0 1 -1 ) cart. s(10) = ( 0.5000000 -0.8660254 -0.0000000 ) ( 0.8660254 0.5000000 -0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) isym = 11 inv. 180 deg rotation - cryst. axis [0,1,0] cryst. s(11) = ( 0 1 0 ) ( 1 0 0 ) ( 0 0 1 ) cart. s(11) = ( 0.5000000 0.8660254 0.0000000 ) ( 0.8660254 -0.5000000 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) isym = 12 inv. 180 deg rotation - cryst. axis [1,1,0] cryst. s(12) = ( 1 -1 0 ) ( 0 -1 0 ) ( 0 -1 1 ) cart. s(12) = ( 0.5000000 -0.8660254 0.0000000 ) ( -0.8660254 -0.5000000 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) double point group D_3d (-3m) there are 12 classes and 6 irreducible representations the character table: E -E 2C3 -2C3 3C2' -3C2' i -i 2S6 -2S6 3s_v -3s_v G_4+ 2.00 -2.00 1.00 -1.00 0.00 0.00 2.00 -2.00 1.00 -1.00 0.00 0.00 G_5+ 1.00 -1.00 -1.00 1.00 0.00 0.00 1.00 -1.00 -1.00 1.00 0.00 0.00 G_6+ 1.00 -1.00 -1.00 1.00 0.00 0.00 1.00 -1.00 -1.00 1.00 0.00 0.00 G_4- 2.00 -2.00 1.00 -1.00 0.00 0.00 -2.00 2.00 -1.00 1.00 0.00 0.00 G_5- 1.00 -1.00 -1.00 1.00 0.00 0.00 -1.00 1.00 1.00 -1.00 0.00 0.00 G_6- 1.00 -1.00 -1.00 1.00 0.00 0.00 -1.00 1.00 1.00 -1.00 0.00 0.00 imaginary part E -E 2C3 -2C3 3C2' -3C2' i -i 2S6 -2S6 3s_v -3s_v G_4+ 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 G_5+ 0.00 0.00 0.00 0.00 1.00 -1.00 0.00 0.00 0.00 0.00 1.00 -1.00 G_6+ 0.00 0.00 0.00 0.00 -1.00 1.00 0.00 0.00 0.00 0.00 -1.00 1.00 G_4- 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 G_5- 0.00 0.00 0.00 0.00 1.00 -1.00 0.00 0.00 0.00 0.00 -1.00 1.00 G_6- 0.00 0.00 0.00 0.00 -1.00 1.00 0.00 0.00 0.00 0.00 1.00 -1.00 the symmetry operations in each class and the name of the first element: E 1 identity -E -1 identity E 2C3 3 4 120 deg rotation - cryst. axis [0,0,1] -2C3 -3 -4 120 deg rotation - cryst. axis [0,0,1] E 3C2' 2 5 -6 180 deg rotation - cart. axis [1,0,0] 3C2' 6 -5 -2 180 deg rotation - cryst. axis [1,1,0] i 7 inversion -i -7 inversion E 2S6 9 10 inv. 120 deg rotation - cryst. axis [0,0,1] -2S6 -9 -10 inv. 120 deg rotation - cryst. axis [0,0,1] E 3s_v 8 11 -12 inv. 180 deg rotation - cart. axis [1,0,0] 3s_v 12 -11 -8 inv. 180 deg rotation - cryst. axis [1,1,0] Cartesian axes number of k points= 44 Fermi-Dirac smearing, width (Ry)= 0.0010 cart. coord. in units 2pi/alat k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0029155 k( 2) = ( 0.0000000 0.0000000 0.1749636), wk = 0.0058309 k( 3) = ( 0.0000000 0.0000000 0.3499271), wk = 0.0058309 k( 4) = ( 0.0000000 0.0000000 0.5248907), wk = 0.0058309 k( 5) = ( 0.0000000 0.1649572 -0.0583212), wk = 0.0174927 k( 6) = ( 0.0000000 0.1649572 0.1166424), wk = 0.0174927 k( 7) = ( 0.0000000 0.1649572 0.2916059), wk = 0.0174927 k( 8) = ( 0.0000000 0.1649572 0.4665695), wk = 0.0174927 k( 9) = ( 0.0000000 0.1649572 -0.5832118), wk = 0.0174927 k( 10) = ( 0.0000000 0.1649572 -0.4082483), wk = 0.0174927 k( 11) = ( 0.0000000 0.1649572 -0.2332847), wk = 0.0174927 k( 12) = ( 0.0000000 0.3299144 -0.1166424), wk = 0.0174927 k( 13) = ( 0.0000000 0.3299144 0.0583212), wk = 0.0174927 k( 14) = ( 0.0000000 0.3299144 0.2332847), wk = 0.0174927 k( 15) = ( 0.0000000 0.3299144 0.4082483), wk = 0.0174927 k( 16) = ( 0.0000000 0.3299144 -0.6415330), wk = 0.0174927 k( 17) = ( 0.0000000 0.3299144 -0.4665695), wk = 0.0174927 k( 18) = ( 0.0000000 0.3299144 -0.2916059), wk = 0.0174927 k( 19) = ( 0.0000000 0.4948717 -0.1749636), wk = 0.0174927 k( 20) = ( 0.0000000 0.4948717 -0.0000000), wk = 0.0174927 k( 21) = ( 0.0000000 0.4948717 0.1749636), wk = 0.0174927 k( 22) = ( 0.0000000 0.4948717 0.3499271), wk = 0.0174927 k( 23) = ( 0.0000000 0.4948717 -0.6998542), wk = 0.0174927 k( 24) = ( 0.0000000 0.4948717 -0.5248907), wk = 0.0174927 k( 25) = ( 0.0000000 0.4948717 -0.3499271), wk = 0.0174927 k( 26) = ( 0.1428571 0.2474358 -0.1749636), wk = 0.0349854 k( 27) = ( 0.1428571 0.2474358 -0.0000000), wk = 0.0174927 k( 28) = ( 0.1428571 0.2474358 0.3499271), wk = 0.0349854 k( 29) = ( 0.1428571 0.2474358 -0.6998542), wk = 0.0349854 k( 30) = ( 0.1428571 0.4123930 -0.2332847), wk = 0.0349854 k( 31) = ( 0.1428571 0.4123930 -0.0583212), wk = 0.0349854 k( 32) = ( 0.1428571 0.4123930 0.1166424), wk = 0.0349854 k( 33) = ( 0.1428571 0.4123930 0.2916059), wk = 0.0349854 k( 34) = ( 0.1428571 0.4123930 -0.7581754), wk = 0.0349854 k( 35) = ( 0.1428571 0.4123930 -0.5832118), wk = 0.0349854 k( 36) = ( 0.1428571 0.4123930 -0.4082483), wk = 0.0349854 k( 37) = ( 0.1428571 -0.5773503 0.1166424), wk = 0.0349854 k( 38) = ( 0.1428571 -0.5773503 0.4665695), wk = 0.0349854 k( 39) = ( 0.1428571 -0.5773503 0.6415330), wk = 0.0349854 k( 40) = ( 0.1428571 -0.5773503 -0.4082483), wk = 0.0174927 k( 41) = ( 0.2857143 -0.6598289 0.0583212), wk = 0.0349854 k( 42) = ( 0.2857143 -0.6598289 0.2332847), wk = 0.0349854 k( 43) = ( 0.2857143 -0.6598289 0.4082483), wk = 0.0174927 k( 44) = ( 0.2857143 -0.6598289 -0.2916059), wk = 0.0349854 cryst. coord. k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0029155 k( 2) = ( 0.0000000 0.0000000 0.1428571), wk = 0.0058309 k( 3) = ( 0.0000000 0.0000000 0.2857143), wk = 0.0058309 k( 4) = ( 0.0000000 0.0000000 0.4285714), wk = 0.0058309 k( 5) = ( 0.0000000 0.1428571 -0.0000000), wk = 0.0174927 k( 6) = ( 0.0000000 0.1428571 0.1428571), wk = 0.0174927 k( 7) = ( 0.0000000 0.1428571 0.2857143), wk = 0.0174927 k( 8) = ( 0.0000000 0.1428571 0.4285714), wk = 0.0174927 k( 9) = ( 0.0000000 0.1428571 -0.4285714), wk = 0.0174927 k( 10) = ( 0.0000000 0.1428571 -0.2857143), wk = 0.0174927 k( 11) = ( 0.0000000 0.1428571 -0.1428571), wk = 0.0174927 k( 12) = ( 0.0000000 0.2857143 -0.0000000), wk = 0.0174927 k( 13) = ( 0.0000000 0.2857143 0.1428571), wk = 0.0174927 k( 14) = ( 0.0000000 0.2857143 0.2857143), wk = 0.0174927 k( 15) = ( 0.0000000 0.2857143 0.4285714), wk = 0.0174927 k( 16) = ( 0.0000000 0.2857143 -0.4285714), wk = 0.0174927 k( 17) = ( 0.0000000 0.2857143 -0.2857143), wk = 0.0174927 k( 18) = ( 0.0000000 0.2857143 -0.1428571), wk = 0.0174927 k( 19) = ( 0.0000000 0.4285714 0.0000000), wk = 0.0174927 k( 20) = ( 0.0000000 0.4285714 0.1428571), wk = 0.0174927 k( 21) = ( 0.0000000 0.4285714 0.2857143), wk = 0.0174927 k( 22) = ( 0.0000000 0.4285714 0.4285714), wk = 0.0174927 k( 23) = ( 0.0000000 0.4285714 -0.4285714), wk = 0.0174927 k( 24) = ( 0.0000000 0.4285714 -0.2857143), wk = 0.0174927 k( 25) = ( 0.0000000 0.4285714 -0.1428571), wk = 0.0174927 k( 26) = ( 0.1428571 0.2857143 0.0000000), wk = 0.0349854 k( 27) = ( 0.1428571 0.2857143 0.1428571), wk = 0.0174927 k( 28) = ( 0.1428571 0.2857143 0.4285714), wk = 0.0349854 k( 29) = ( 0.1428571 0.2857143 -0.4285714), wk = 0.0349854 k( 30) = ( 0.1428571 0.4285714 0.0000000), wk = 0.0349854 k( 31) = ( 0.1428571 0.4285714 0.1428571), wk = 0.0349854 k( 32) = ( 0.1428571 0.4285714 0.2857143), wk = 0.0349854 k( 33) = ( 0.1428571 0.4285714 0.4285714), wk = 0.0349854 k( 34) = ( 0.1428571 0.4285714 -0.4285714), wk = 0.0349854 k( 35) = ( 0.1428571 0.4285714 -0.2857143), wk = 0.0349854 k( 36) = ( 0.1428571 0.4285714 -0.1428571), wk = 0.0349854 k( 37) = ( 0.1428571 -0.4285714 -0.0000000), wk = 0.0349854 k( 38) = ( 0.1428571 -0.4285714 0.2857143), wk = 0.0349854 k( 39) = ( 0.1428571 -0.4285714 0.4285714), wk = 0.0349854 k( 40) = ( 0.1428571 -0.4285714 -0.4285714), wk = 0.0174927 k( 41) = ( 0.2857143 -0.4285714 0.0000000), wk = 0.0349854 k( 42) = ( 0.2857143 -0.4285714 0.1428571), wk = 0.0349854 k( 43) = ( 0.2857143 -0.4285714 0.2857143), wk = 0.0174927 k( 44) = ( 0.2857143 -0.4285714 -0.2857143), wk = 0.0349854 Dense grid: 15593 G-vectors FFT dimensions: ( 36, 36, 36) Largest allocated arrays est. size (Mb) dimensions Kohn-Sham Wavefunctions 0.02 Mb ( 60, 26) NL pseudopotentials 0.03 Mb ( 30, 68) Each V/rho on FFT grid 0.02 Mb ( 1296) Each G-vector array 0.00 Mb ( 215) G-vector shells 0.00 Mb ( 125) Largest temporary arrays est. size (Mb) dimensions Auxiliary wavefunctions 0.10 Mb ( 60, 104) Each subspace H/S matrix 0.00 Mb ( 17, 17) Each matrix 0.05 Mb ( 68, 2, 26) Arrays for rho mixing 0.16 Mb ( 1296, 8) Initial potential from superposition of free atoms starting charge 17.99952, renormalised to 18.00000 Starting wfc are 26 randomized atomic wfcs total cpu time spent up to now is 4.4 secs per-process dynamical memory: 8.5 Mb Self-consistent Calculation iteration # 1 ecut= 46.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.00E-02, avg # of iterations = 4.1 Threshold (ethr) on eigenvalues was too large: Diagonalizing with lowered threshold Davidson diagonalization with overlap ethr = 1.26E-04, avg # of iterations = 2.6 total cpu time spent up to now is 13.9 secs total energy = -117.69706710 Ry Harris-Foulkes estimate = -117.71029907 Ry estimated scf accuracy < 0.01859180 Ry iteration # 2 ecut= 46.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.03E-04, avg # of iterations = 2.1 total cpu time spent up to now is 18.1 secs total energy = -117.70115397 Ry Harris-Foulkes estimate = -117.71175464 Ry estimated scf accuracy < 0.02023636 Ry iteration # 3 ecut= 46.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.03E-04, avg # of iterations = 2.0 total cpu time spent up to now is 22.2 secs total energy = -117.70579907 Ry Harris-Foulkes estimate = -117.70580063 Ry estimated scf accuracy < 0.00013909 Ry iteration # 4 ecut= 46.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 7.73E-07, avg # of iterations = 2.2 total cpu time spent up to now is 26.5 secs total energy = -117.70582892 Ry Harris-Foulkes estimate = -117.70582812 Ry estimated scf accuracy < 0.00000391 Ry iteration # 5 ecut= 46.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.17E-08, avg # of iterations = 2.6 total cpu time spent up to now is 30.6 secs total energy = -117.70582974 Ry Harris-Foulkes estimate = -117.70582973 Ry estimated scf accuracy < 0.00000007 Ry iteration # 6 ecut= 46.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.89E-10, avg # of iterations = 2.7 total cpu time spent up to now is 36.1 secs End of self-consistent calculation k = 0.0000 0.0000 0.0000 ( 1917 PWs) bands (ev): -6.1192 -6.1192 3.4020 3.4020 3.4020 3.4020 3.9209 3.9209 3.9209 3.9209 3.9519 3.9519 4.8322 4.8322 5.9864 5.9864 5.9864 5.9864 8.1260 8.1260 15.2065 15.2065 15.2065 15.2066 15.3167 15.3168 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.0000 0.1750 ( 1952 PWs) bands (ev): -6.0093 -6.0093 3.2709 3.2709 3.2990 3.2990 3.5099 3.5099 3.8850 3.8850 3.9116 3.9116 4.6952 4.6952 5.7593 5.7593 6.2722 6.2722 9.2269 9.2269 13.9377 13.9377 14.6969 14.6969 14.8281 14.8281 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.0000 0.3499 ( 1961 PWs) bands (ev): -5.7390 -5.7390 2.5562 2.5562 2.9503 2.9503 2.9665 2.9665 3.8727 3.8727 3.9238 3.9238 4.4109 4.4109 6.3151 6.3151 6.8333 6.8333 10.3723 10.3723 13.0340 13.0340 13.3208 13.3208 13.4486 13.4486 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.0000 0.5249 ( 1943 PWs) bands (ev): -5.4919 -5.4919 1.7578 1.7578 2.6935 2.6935 2.7503 2.7503 3.9138 3.9138 3.9888 3.9888 4.4274 4.4274 6.7710 6.7710 7.2643 7.2643 10.3615 10.3615 12.3615 12.3615 12.5345 12.5345 13.2423 13.2423 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.1650-0.0583 ( 1952 PWs) bands (ev): -6.0093 -6.0093 3.2709 3.2709 3.2990 3.2990 3.5099 3.5099 3.8850 3.8850 3.9116 3.9116 4.6952 4.6952 5.7593 5.7593 6.2722 6.2722 9.2269 9.2269 13.9377 13.9377 14.6969 14.6969 14.8281 14.8281 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.1650 0.1166 ( 1965 PWs) bands (ev): -5.9767 -5.9767 3.0103 3.0103 3.3954 3.3954 3.5686 3.5686 3.9135 3.9135 3.9215 3.9215 4.9802 4.9802 5.5550 5.5550 5.8685 5.8685 9.6537 9.6537 13.6439 13.6440 14.0826 14.0826 14.8922 14.8922 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.1650 0.2916 ( 1960 PWs) bands (ev): -5.7692 -5.7692 2.5580 2.5580 3.2336 3.2336 3.2596 3.2596 3.8499 3.8499 3.9480 3.9480 4.5677 4.5677 5.6603 5.6603 6.2971 6.2971 10.5132 10.5132 12.3987 12.3987 13.5583 13.5583 14.5109 14.5109 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.1650 0.4666 ( 1953 PWs) bands (ev): -5.5192 -5.5192 2.0583 2.0583 2.8000 2.8000 2.9131 2.9131 3.8727 3.8727 3.9892 3.9892 4.4191 4.4191 6.1598 6.1598 6.5861 6.5861 10.5988 10.5988 11.7442 11.7442 13.5209 13.5209 14.1453 14.1453 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.1650-0.5832 ( 1962 PWs) bands (ev): -5.4316 -5.4316 1.8371 1.8371 2.7075 2.7075 2.7850 2.7850 3.9087 3.9087 3.9969 3.9969 4.4236 4.4236 6.1248 6.1248 6.8769 6.8769 10.8075 10.8075 11.5844 11.5844 12.8526 12.8526 14.4415 14.4415 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.1650-0.4082 ( 1953 PWs) bands (ev): -5.5915 -5.5915 2.1939 2.1939 2.7747 2.7747 3.0708 3.0708 3.8758 3.8758 3.9811 3.9811 4.4702 4.4702 5.6552 5.6552 7.0540 7.0540 11.2196 11.2196 11.8557 11.8557 12.8930 12.8930 13.7659 13.7659 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.1650-0.2333 ( 1957 PWs) bands (ev): -5.8491 -5.8491 2.8615 2.8615 3.0108 3.0108 3.3766 3.3766 3.8602 3.8602 3.9487 3.9487 4.6741 4.6741 5.4157 5.4157 6.7023 6.7023 10.3467 10.3467 13.1125 13.1125 13.6220 13.6220 13.8012 13.8012 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.3299-0.1166 ( 1961 PWs) bands (ev): -5.7390 -5.7390 2.5562 2.5562 2.9503 2.9503 2.9665 2.9665 3.8727 3.8727 3.9238 3.9238 4.4109 4.4109 6.3151 6.3151 6.8333 6.8333 10.3723 10.3723 13.0340 13.0340 13.3208 13.3208 13.4486 13.4486 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.3299 0.0583 ( 1960 PWs) bands (ev): -5.7692 -5.7692 2.5580 2.5580 3.2336 3.2336 3.2596 3.2596 3.8499 3.8499 3.9480 3.9480 4.5677 4.5677 5.6603 5.6603 6.2971 6.2971 10.5132 10.5132 12.3987 12.3987 13.5583 13.5583 14.5109 14.5109 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.3299 0.2333 ( 1960 PWs) bands (ev): -5.6630 -5.6630 2.3786 2.3786 3.3825 3.3825 3.5194 3.5194 3.8867 3.8867 3.9645 3.9645 4.8443 4.8443 5.1635 5.1635 5.4500 5.4500 9.4207 9.4207 13.0971 13.0971 13.7319 13.7319 15.3757 15.3757 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.3299 0.4082 ( 1958 PWs) bands (ev): -5.4912 -5.4912 2.3421 2.3421 3.2142 3.2142 3.2598 3.2598 3.8410 3.8410 4.0351 4.0351 4.4458 4.4458 5.2150 5.2150 5.5381 5.5381 8.9358 8.9358 12.9102 12.9102 14.3683 14.3683 15.3532 15.3532 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.3299-0.6415 ( 1941 PWs) bands (ev): -5.3828 -5.3828 2.3472 2.3472 2.8436 2.8436 2.9556 2.9556 3.8668 3.8668 4.0107 4.0107 4.3991 4.3991 5.0609 5.0609 5.9750 5.9750 9.5181 9.5181 12.9154 12.9154 14.4335 14.4335 14.7412 14.7413 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.3299-0.4666 ( 1953 PWs) bands (ev): -5.4297 -5.4297 2.1223 2.1223 2.7505 2.7505 3.0491 3.0491 3.9012 3.9012 4.0087 4.0087 4.6153 4.6153 4.7936 4.7936 6.7090 6.7090 10.4935 10.4935 12.6032 12.6032 13.4622 13.4622 14.0161 14.0161 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.3299-0.2916 ( 1953 PWs) bands (ev): -5.5915 -5.5915 2.1939 2.1939 2.7747 2.7747 3.0708 3.0708 3.8758 3.8758 3.9811 3.9811 4.4702 4.4702 5.6552 5.6552 7.0540 7.0540 11.2196 11.2196 11.8557 11.8557 12.8930 12.8930 13.7659 13.7659 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.4949-0.1750 ( 1943 PWs) bands (ev): -5.4919 -5.4919 1.7578 1.7578 2.6935 2.6935 2.7503 2.7503 3.9138 3.9138 3.9888 3.9888 4.4274 4.4274 6.7710 6.7710 7.2643 7.2643 10.3615 10.3615 12.3615 12.3615 12.5345 12.5345 13.2423 13.2423 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.4949-0.0000 ( 1953 PWs) bands (ev): -5.5192 -5.5192 2.0583 2.0583 2.8000 2.8000 2.9131 2.9131 3.8727 3.8727 3.9892 3.9892 4.4191 4.4191 6.1598 6.1598 6.5861 6.5861 10.5988 10.5988 11.7442 11.7442 13.5209 13.5209 14.1453 14.1453 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.4949 0.1750 ( 1958 PWs) bands (ev): -5.4912 -5.4912 2.3421 2.3421 3.2142 3.2142 3.2598 3.2598 3.8410 3.8410 4.0351 4.0351 4.4458 4.4458 5.2150 5.2150 5.5380 5.5380 8.9358 8.9358 12.9102 12.9102 14.3683 14.3683 15.3532 15.3532 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.4949 0.3499 ( 1968 PWs) bands (ev): -5.4289 -5.4289 2.5389 2.5389 3.3671 3.3671 3.7062 3.7062 3.9052 3.9052 4.1635 4.1635 4.3434 4.3434 4.6062 4.6062 4.8849 4.8849 7.8121 7.8121 12.6257 12.6257 16.1074 16.1074 16.6981 16.6981 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.4949-0.6999 ( 1948 PWs) bands (ev): -5.3809 -5.3809 2.6829 2.6829 3.2155 3.2155 3.3693 3.3693 3.8068 3.8068 4.1108 4.1108 4.3064 4.3064 4.5901 4.5901 5.0757 5.0757 8.2520 8.2520 12.7967 12.7967 15.8977 15.8977 16.2748 16.2748 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.4949-0.5249 ( 1941 PWs) bands (ev): -5.3828 -5.3828 2.3472 2.3472 2.8436 2.8436 2.9556 2.9556 3.8668 3.8668 4.0107 4.0107 4.3991 4.3991 5.0609 5.0609 5.9750 5.9750 9.5181 9.5181 12.9154 12.9154 14.4335 14.4335 14.7412 14.7412 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.4949-0.3499 ( 1962 PWs) bands (ev): -5.4316 -5.4316 1.8371 1.8371 2.7075 2.7075 2.7850 2.7850 3.9087 3.9087 3.9969 3.9969 4.4236 4.4236 6.1248 6.1248 6.8769 6.8769 10.8075 10.8075 11.5844 11.5844 12.8526 12.8526 14.4415 14.4415 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1429 0.2474-0.1750 ( 1960 PWs) bands (ev): -5.7692 -5.7692 2.5580 2.5580 3.2336 3.2336 3.2596 3.2596 3.8499 3.8499 3.9480 3.9480 4.5677 4.5677 5.6603 5.6603 6.2971 6.2971 10.5132 10.5132 12.3987 12.3987 13.5583 13.5583 14.5109 14.5109 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1429 0.2474-0.0000 ( 1957 PWs) bands (ev): -5.8491 -5.8491 2.8615 2.8615 3.0108 3.0108 3.3766 3.3766 3.8602 3.8602 3.9487 3.9487 4.6741 4.6741 5.4157 5.4157 6.7023 6.7023 10.3467 10.3467 13.1125 13.1125 13.6220 13.6220 13.8012 13.8012 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1429 0.2474 0.3499 ( 1957 PWs) bands (ev): -5.5793 -5.5793 2.2816 2.2816 2.9518 2.9518 3.2626 3.2626 3.8673 3.8673 4.0106 4.0106 4.6159 4.6159 5.0726 5.0726 6.4442 6.4442 10.2952 10.2952 12.5161 12.5161 13.3122 13.3122 14.5144 14.5144 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1429 0.2474-0.6999 ( 1945 PWs) bands (ev): -5.4150 -5.4150 2.1728 2.1728 2.7837 2.7837 2.9859 2.9859 3.8854 3.8854 4.0183 4.0183 4.4333 4.4333 5.2668 5.2668 6.1761 6.1761 10.4627 10.4627 12.0406 12.0406 13.8816 13.8816 14.5070 14.5070 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1429 0.4124-0.2333 ( 1953 PWs) bands (ev): -5.5192 -5.5192 2.0583 2.0583 2.8000 2.8000 2.9131 2.9131 3.8727 3.8727 3.9892 3.9892 4.4191 4.4191 6.1598 6.1598 6.5861 6.5861 10.5988 10.5988 11.7442 11.7442 13.5209 13.5209 14.1453 14.1453 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1429 0.4124-0.0583 ( 1953 PWs) bands (ev): -5.5915 -5.5915 2.1939 2.1939 2.7747 2.7747 3.0708 3.0708 3.8758 3.8758 3.9811 3.9811 4.4702 4.4702 5.6552 5.6552 7.0540 7.0540 11.2196 11.2196 11.8557 11.8557 12.8930 12.8930 13.7659 13.7659 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1429 0.4124 0.1166 ( 1957 PWs) bands (ev): -5.5793 -5.5793 2.2816 2.2816 2.9518 2.9518 3.2626 3.2626 3.8673 3.8673 4.0106 4.0106 4.6159 4.6159 5.0726 5.0726 6.4442 6.4442 10.2952 10.2952 12.5161 12.5161 13.3122 13.3122 14.5144 14.5144 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1429 0.4124 0.2916 ( 1958 PWs) bands (ev): -5.4912 -5.4912 2.3421 2.3421 3.2142 3.2142 3.2598 3.2598 3.8410 3.8410 4.0351 4.0351 4.4458 4.4458 5.2150 5.2150 5.5380 5.5380 8.9358 8.9358 12.9102 12.9102 14.3683 14.3683 15.3532 15.3532 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1429 0.4124-0.7582 ( 1956 PWs) bands (ev): -5.3920 -5.3920 2.5399 2.5399 3.0028 3.0028 3.2606 3.2606 3.8724 3.8724 4.1333 4.1333 4.4793 4.4793 4.6264 4.6264 5.2208 5.2208 9.0695 9.0695 13.0920 13.0920 14.1488 14.1488 15.7266 15.7266 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1429 0.4124-0.5832 ( 1941 PWs) bands (ev): -5.3577 -5.3577 2.5195 2.5195 2.8594 2.8594 3.0764 3.0764 3.8697 3.8697 4.0904 4.0904 4.4700 4.4700 4.6017 4.6017 5.4154 5.4154 10.0125 10.0125 12.9208 12.9208 14.1419 14.1419 14.5029 14.5029 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1429 0.4124-0.4082 ( 1945 PWs) bands (ev): -5.4150 -5.4150 2.1728 2.1728 2.7837 2.7837 2.9859 2.9859 3.8854 3.8854 4.0183 4.0183 4.4333 4.4333 5.2668 5.2668 6.1761 6.1761 10.4627 10.4627 12.0406 12.0406 13.8816 13.8816 14.5070 14.5070 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1429-0.5774 0.1166 ( 1962 PWs) bands (ev): -5.4316 -5.4316 1.8371 1.8371 2.7075 2.7075 2.7850 2.7850 3.9087 3.9087 3.9969 3.9969 4.4236 4.4236 6.1248 6.1248 6.8769 6.8769 10.8075 10.8075 11.5844 11.5844 12.8526 12.8526 14.4415 14.4415 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1429-0.5774 0.4666 ( 1945 PWs) bands (ev): -5.4150 -5.4150 2.1728 2.1728 2.7837 2.7837 2.9859 2.9859 3.8854 3.8854 4.0183 4.0183 4.4333 4.4333 5.2668 5.2668 6.1761 6.1761 10.4627 10.4627 12.0406 12.0406 13.8816 13.8816 14.5070 14.5070 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1429-0.5774 0.6415 ( 1956 PWs) bands (ev): -5.3920 -5.3920 2.5399 2.5399 3.0028 3.0028 3.2606 3.2606 3.8724 3.8724 4.1333 4.1333 4.4793 4.4793 4.6264 4.6264 5.2208 5.2208 9.0695 9.0695 13.0920 13.0920 14.1488 14.1488 15.7266 15.7266 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1429-0.5774-0.4082 ( 1948 PWs) bands (ev): -5.3809 -5.3809 2.6829 2.6829 3.2155 3.2155 3.3693 3.3693 3.8068 3.8068 4.1108 4.1108 4.3064 4.3064 4.5901 4.5901 5.0757 5.0757 8.2520 8.2520 12.7967 12.7967 15.8977 15.8977 16.2748 16.2748 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2857-0.6598 0.0583 ( 1941 PWs) bands (ev): -5.3828 -5.3828 2.3472 2.3472 2.8436 2.8436 2.9556 2.9556 3.8668 3.8668 4.0107 4.0107 4.3991 4.3991 5.0609 5.0609 5.9750 5.9750 9.5181 9.5181 12.9154 12.9154 14.4335 14.4335 14.7412 14.7413 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2857-0.6598 0.2333 ( 1945 PWs) bands (ev): -5.4150 -5.4150 2.1728 2.1728 2.7837 2.7837 2.9859 2.9859 3.8854 3.8854 4.0183 4.0183 4.4333 4.4333 5.2668 5.2668 6.1761 6.1761 10.4627 10.4627 12.0406 12.0406 13.8816 13.8816 14.5070 14.5070 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2857-0.6598 0.4082 ( 1953 PWs) bands (ev): -5.4297 -5.4297 2.1223 2.1223 2.7505 2.7505 3.0491 3.0491 3.9012 3.9012 4.0087 4.0087 4.6153 4.6153 4.7936 4.7936 6.7090 6.7090 10.4935 10.4935 12.6032 12.6032 13.4622 13.4622 14.0161 14.0161 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2857-0.6598-0.2916 ( 1941 PWs) bands (ev): -5.3577 -5.3577 2.5195 2.5195 2.8594 2.8594 3.0764 3.0764 3.8697 3.8697 4.0904 4.0904 4.4700 4.4700 4.6017 4.6017 5.4154 5.4154 10.0125 10.0125 12.9208 12.9208 14.1419 14.1419 14.5029 14.5029 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 the Fermi energy is 7.5454 ev ! total energy = -117.70582977 Ry Harris-Foulkes estimate = -117.70582978 Ry estimated scf accuracy < 7.9E-09 Ry The total energy is the sum of the following terms: one-electron contribution = -21.37800937 Ry hartree contribution = 24.92718532 Ry xc contribution = -38.18092032 Ry ewald contribution = -83.07408540 Ry smearing contrib. (-TS) = -0.00000000 Ry convergence has been achieved in 6 iterations Writing output data file AgI.save init_run : 2.87s CPU 1.53s WALL ( 1 calls) electrons : 61.11s CPU 31.73s WALL ( 1 calls) Called by init_run: wfcinit : 2.19s CPU 1.15s WALL ( 1 calls) potinit : 0.07s CPU 0.04s WALL ( 1 calls) Called by electrons: c_bands : 50.76s CPU 26.32s WALL ( 7 calls) sum_band : 9.28s CPU 4.84s WALL ( 7 calls) v_of_rho : 0.05s CPU 0.03s WALL ( 7 calls) v_h : 0.02s CPU 0.01s WALL ( 7 calls) v_xc : 0.04s CPU 0.02s WALL ( 7 calls) newd : 1.16s CPU 0.58s WALL ( 7 calls) mix_rho : 0.02s CPU 0.01s WALL ( 7 calls) Called by c_bands: init_us_2 : 0.08s CPU 0.03s WALL ( 660 calls) cegterg : 50.34s CPU 26.10s WALL ( 308 calls) Called by sum_band: sum_band:bec : 2.07s CPU 1.05s WALL ( 308 calls) addusdens : 0.52s CPU 0.27s WALL ( 7 calls) Called by *egterg: h_psi : 29.93s CPU 15.76s WALL ( 1157 calls) s_psi : 0.56s CPU 0.31s WALL ( 1157 calls) g_psi : 0.02s CPU 0.01s WALL ( 805 calls) cdiaghg : 18.37s CPU 9.36s WALL ( 1069 calls) cegterg:over : 1.30s CPU 0.65s WALL ( 805 calls) cegterg:upda : 0.81s CPU 0.39s WALL ( 805 calls) cegterg:last : 0.34s CPU 0.17s WALL ( 308 calls) cdiaghg:chol : 0.70s CPU 0.39s WALL ( 1069 calls) cdiaghg:inve : 0.17s CPU 0.09s WALL ( 1069 calls) cdiaghg:para : 1.59s CPU 0.80s WALL ( 2138 calls) Called by h_psi: h_psi:vloc : 28.36s CPU 14.94s WALL ( 1157 calls) h_psi:vnl : 1.53s CPU 0.81s WALL ( 1157 calls) add_vuspsi : 0.78s CPU 0.45s WALL ( 1157 calls) General routines calbec : 0.98s CPU 0.49s WALL ( 1465 calls) fft : 0.60s CPU 0.31s WALL ( 135 calls) fftw : 33.97s CPU 17.92s WALL ( 104876 calls) Parallel routines fft_scatter : 24.45s CPU 12.87s WALL ( 105011 calls) PWSCF : 1m 8.37s CPU 0m39.30s WALL This run was terminated on: 13: 2: 5 15Mar2017 =------------------------------------------------------------------------------= JOB DONE. =------------------------------------------------------------------------------=