Program PWSCF v.5.3.0 (svn rev. 11974) starts on 24Dec2016 at 19:28:58 This program is part of the open-source Quantum ESPRESSO suite for quantum simulation of materials; please cite "P. Giannozzi et al., J. Phys.:Condens. Matter 21 395502 (2009); URL http://www.quantum-espresso.org", in publications or presentations arising from this work. More details at http://www.quantum-espresso.org/quote Parallel version (MPI), running on 36 processors R & G space division: proc/nbgrp/npool/nimage = 36 Waiting for input... Reading input from standard input Current dimensions of program PWSCF are: Max number of different atomic species (ntypx) = 10 Max number of k-points (npk) = 40000 Max angular momentum in pseudopotentials (lmaxx) = 3 file Nb.rel-pbe-spn-rrkjus_psl.1.0.0.UPF: wavefunction(s) 4S 4P 4P renormalized file Ni.rel-pbe-n-rrkjus_psl.1.0.0.UPF: wavefunction(s) 3D renormalized Subspace diagonalization in iterative solution of the eigenvalue problem: one sub-group per k-point group (pool) will be used scalapack distributed-memory algorithm (size of sub-group: 4* 4 procs) Parallelization info -------------------- sticks: dense smooth PW G-vecs: dense smooth PW Min 32 23 7 729 441 73 Max 33 24 8 733 453 76 Sum 1159 847 253 26301 16145 2685 bravais-lattice index = 14 lattice parameter (alat) = 7.9667 a.u. unit-cell volume = 357.5300 (a.u.)^3 number of atoms/cell = 4 number of atomic types = 3 number of electrons = 36.00 number of Kohn-Sham states= 44 kinetic-energy cutoff = 48.0000 Ry charge density cutoff = 267.0000 Ry convergence threshold = 1.0E-08 mixing beta = 0.7000 number of iterations used = 8 plain mixing Exchange-correlation = PBE ( 1 4 3 4 0 0) Non magnetic calculation with spin-orbit celldm(1)= 7.966651 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 Nb read from file: /users/gautes/Pseudo/Nb.rel-pbe-spn-rrkjus_psl.1.0.0.UPF MD5 check sum: c1e153ab096482f446ae869583c6ae55 Pseudo is Ultrasoft + core correction, Zval = 13.0 Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9656 Using radial grid of 1227 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 Ni read from file: /users/gautes/Pseudo/Ni.rel-pbe-n-rrkjus_psl.1.0.0.UPF MD5 check sum: 9d95a5a85785a32f0d1fefdc4874c578 Pseudo is Ultrasoft + core correction, Zval = 10.0 Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9656 Using radial grid of 1195 points, 10 beta functions with: l(1) = 0 l(2) = 0 l(3) = 1 l(4) = 1 l(5) = 1 l(6) = 1 l(7) = 2 l(8) = 2 l(9) = 2 l(10) = 2 Q(r) pseudized with 0 coefficients PseudoPot. # 3 for Al read from file: /users/gautes/Pseudo/Al.rel-pbe-n-rrkjus_psl.1.0.0.UPF MD5 check sum: d344aa71f13a435d235890da883ec65e Pseudo is Ultrasoft + core correction, Zval = 3.0 Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9656 Using radial grid of 1135 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 Nb 13.00 92.90640 Nb( 1.00) Ni 10.00 58.69340 Ni( 1.00) Al 3.00 26.98150 Al( 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: 26301 G-vectors FFT dimensions: ( 45, 45, 45) Smooth grid: 16145 G-vectors FFT dimensions: ( 36, 36, 36) Largest allocated arrays est. size (Mb) dimensions Kohn-Sham Wavefunctions 0.09 Mb ( 128, 44) NL pseudopotentials 0.13 Mb ( 64, 136) Each V/rho on FFT grid 0.06 Mb ( 4050) Each G-vector array 0.01 Mb ( 731) G-vector shells 0.00 Mb ( 246) Largest temporary arrays est. size (Mb) dimensions Auxiliary wavefunctions 0.34 Mb ( 128, 176) Each subspace H/S matrix 0.03 Mb ( 44, 44) Each matrix 0.18 Mb ( 136, 2, 44) Arrays for rho mixing 0.49 Mb ( 4050, 8) Check: negative/imaginary core charge= -0.000002 0.000000 Initial potential from superposition of free atoms starting charge 35.99591, renormalised to 36.00000 Starting wfc are 70 randomized atomic wfcs total cpu time spent up to now is 4.4 secs per-process dynamical memory: 34.0 Mb Self-consistent Calculation iteration # 1 ecut= 48.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.00E-02, avg # of iterations = 2.1 total cpu time spent up to now is 6.7 secs total energy = -323.68683810 Ry Harris-Foulkes estimate = -324.45012582 Ry estimated scf accuracy < 0.89396646 Ry iteration # 2 ecut= 48.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.48E-03, avg # of iterations = 4.5 total cpu time spent up to now is 11.0 secs total energy = -321.25542265 Ry Harris-Foulkes estimate = -328.00724273 Ry estimated scf accuracy < 42.03903687 Ry iteration # 3 ecut= 48.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.48E-03, avg # of iterations = 3.8 total cpu time spent up to now is 15.0 secs total energy = -324.34203066 Ry Harris-Foulkes estimate = -324.36221276 Ry estimated scf accuracy < 0.09665441 Ry iteration # 4 ecut= 48.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.68E-04, avg # of iterations = 2.0 total cpu time spent up to now is 17.3 secs total energy = -324.35081488 Ry Harris-Foulkes estimate = -324.35490751 Ry estimated scf accuracy < 0.01466807 Ry iteration # 5 ecut= 48.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 4.07E-05, avg # of iterations = 2.0 total cpu time spent up to now is 19.6 secs total energy = -324.35240297 Ry Harris-Foulkes estimate = -324.35261485 Ry estimated scf accuracy < 0.00049741 Ry iteration # 6 ecut= 48.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.38E-06, avg # of iterations = 4.3 total cpu time spent up to now is 23.5 secs total energy = -324.35274793 Ry Harris-Foulkes estimate = -324.35281753 Ry estimated scf accuracy < 0.00020396 Ry iteration # 7 ecut= 48.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 5.67E-07, avg # of iterations = 2.0 total cpu time spent up to now is 25.8 secs total energy = -324.35273063 Ry Harris-Foulkes estimate = -324.35277845 Ry estimated scf accuracy < 0.00014192 Ry iteration # 8 ecut= 48.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.94E-07, avg # of iterations = 2.0 total cpu time spent up to now is 28.1 secs total energy = -324.35275289 Ry Harris-Foulkes estimate = -324.35275304 Ry estimated scf accuracy < 0.00000140 Ry iteration # 9 ecut= 48.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.88E-09, avg # of iterations = 4.0 total cpu time spent up to now is 31.7 secs total energy = -324.35275354 Ry Harris-Foulkes estimate = -324.35275359 Ry estimated scf accuracy < 0.00000049 Ry iteration # 10 ecut= 48.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.37E-09, avg # of iterations = 1.0 total cpu time spent up to now is 33.7 secs total energy = -324.35275349 Ry Harris-Foulkes estimate = -324.35275355 Ry estimated scf accuracy < 0.00000023 Ry iteration # 11 ecut= 48.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 6.36E-10, avg # of iterations = 1.6 total cpu time spent up to now is 35.8 secs total energy = -324.35275351 Ry Harris-Foulkes estimate = -324.35275352 Ry estimated scf accuracy < 0.00000001 Ry iteration # 12 ecut= 48.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.83E-11, avg # of iterations = 3.5 total cpu time spent up to now is 38.8 secs End of self-consistent calculation k = 0.0000 0.0000 0.0000 ( 1989 PWs) bands (ev): -40.6464 -40.6464 -18.2120 -18.2120 -16.1111 -16.1111 -16.1111 -16.1111 5.0535 5.0535 10.7636 10.7636 10.7636 10.7636 11.3950 11.3950 11.3950 11.3950 11.4296 11.4296 12.0055 12.0055 12.0055 12.0055 12.0517 12.0517 13.4138 13.4138 13.4138 13.4138 13.4893 13.4893 13.5124 13.5124 13.5124 13.5124 15.8400 15.8400 15.8400 15.8400 18.5784 18.5786 18.5920 18.5920 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.0000 0.1750 ( 2007 PWs) bands (ev): -40.6463 -40.6463 -18.2144 -18.2144 -16.1168 -16.1168 -16.1120 -16.1120 5.3472 5.3472 10.7014 10.7014 10.7119 10.7119 11.2454 11.2454 11.5448 11.5448 11.5564 11.5564 11.8885 11.8885 11.9840 11.9840 12.0258 12.0258 13.0236 13.0236 13.1112 13.1112 13.1392 13.1392 13.8735 13.8735 13.8917 13.8917 15.6504 15.6504 15.6537 15.6537 18.2377 18.2377 19.0998 19.0999 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.0000 0.3499 ( 2012 PWs) bands (ev): -40.6455 -40.6455 -18.2196 -18.2196 -16.1295 -16.1295 -16.1139 -16.1139 6.1784 6.1784 10.4565 10.4565 10.6459 10.6459 10.6765 10.6765 11.4952 11.4952 11.6748 11.6748 11.6850 11.6850 12.0655 12.0655 12.1400 12.1400 12.7542 12.7542 12.8191 12.8191 12.8759 12.8759 14.2138 14.2138 14.2405 14.2405 15.5518 15.5518 15.5573 15.5573 17.5139 17.5139 18.6030 18.6030 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.0000 0.5249 ( 2015 PWs) bands (ev): -40.6448 -40.6448 -18.2238 -18.2238 -16.1395 -16.1395 -16.1154 -16.1154 7.3961 7.3961 8.9673 8.9673 10.6406 10.6406 10.6860 10.6860 11.6478 11.6478 11.6930 11.6930 11.7640 11.7640 12.2102 12.2102 12.2688 12.2688 12.5439 12.5439 12.6170 12.6170 12.7151 12.7151 14.3023 14.3023 14.3567 14.3567 15.8954 15.8954 15.9302 15.9302 16.3777 16.3777 18.0557 18.0557 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.1650-0.0583 ( 2007 PWs) bands (ev): -40.6463 -40.6463 -18.2144 -18.2144 -16.1168 -16.1168 -16.1120 -16.1120 5.3472 5.3472 10.7014 10.7014 10.7119 10.7119 11.2454 11.2454 11.5448 11.5448 11.5564 11.5564 11.8885 11.8885 11.9840 11.9840 12.0258 12.0258 13.0236 13.0236 13.1112 13.1112 13.1392 13.1392 13.8735 13.8735 13.8917 13.8917 15.6504 15.6504 15.6537 15.6537 18.2377 18.2377 19.0994 19.1000 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.1650 0.1166 ( 2009 PWs) bands (ev): -40.6462 -40.6462 -18.2151 -18.2151 -16.1174 -16.1174 -16.1136 -16.1136 5.4428 5.4428 10.4028 10.4028 10.9268 10.9268 11.4479 11.4479 11.4784 11.4784 11.5141 11.5141 11.5729 11.5729 12.1820 12.1820 12.2208 12.2208 12.9985 12.9985 13.1626 13.1626 13.2137 13.2137 13.5061 13.5061 13.9663 13.9663 15.4349 15.4349 15.6638 15.6638 18.5329 18.5329 18.9438 18.9440 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.1650 0.2916 ( 1999 PWs) bands (ev): -40.6453 -40.6453 -18.2193 -18.2193 -16.1269 -16.1269 -16.1158 -16.1158 6.0848 6.0848 10.1037 10.1037 10.9827 10.9827 10.9938 10.9938 11.3857 11.3857 11.5930 11.5930 11.8309 11.8309 12.0996 12.0996 12.3661 12.3661 12.7680 12.7680 12.8483 12.8483 12.9755 12.9755 13.7509 13.7509 14.2988 14.2988 15.1620 15.1620 15.5154 15.5154 17.9918 17.9918 18.7426 18.7426 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.1650 0.4666 ( 2003 PWs) bands (ev): -40.6446 -40.6446 -18.2238 -18.2238 -16.1370 -16.1370 -16.1181 -16.1181 7.1409 7.1409 9.4356 9.4356 10.4178 10.4178 10.9367 10.9367 11.5372 11.5372 11.6650 11.6650 11.8593 11.8593 12.1763 12.1763 12.3820 12.3820 12.5378 12.5378 12.6348 12.6348 12.8923 12.8923 14.1008 14.1008 14.3692 14.3692 15.3494 15.3494 15.7449 15.7449 16.5356 16.5356 18.1741 18.1741 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.1650-0.5832 ( 2002 PWs) bands (ev): -40.6443 -40.6443 -18.2252 -18.2252 -16.1400 -16.1400 -16.1190 -16.1190 7.8712 7.8712 8.7247 8.7247 10.4416 10.4416 10.7834 10.7834 11.6149 11.6149 11.6756 11.6756 11.8597 11.8597 12.3086 12.3086 12.3905 12.3905 12.5121 12.5121 12.5604 12.5604 12.7228 12.7228 14.1459 14.1459 14.3824 14.3824 15.7128 15.7128 15.8433 15.8433 16.0746 16.0746 17.8444 17.8444 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.1650-0.4082 ( 2004 PWs) bands (ev): -40.6448 -40.6448 -18.2224 -18.2224 -16.1340 -16.1340 -16.1174 -16.1174 6.7585 6.7585 9.8956 9.8956 10.6067 10.6067 10.6814 10.6814 11.4503 11.4503 11.6724 11.6724 11.7755 11.7755 12.1305 12.1305 12.4381 12.4381 12.5562 12.5562 12.6955 12.6955 12.8792 12.8792 13.8598 13.8598 14.6591 14.6591 15.3057 15.3057 15.7240 15.7240 16.9304 16.9304 18.1966 18.1966 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.2475 0.2475 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.1650-0.2333 ( 2005 PWs) bands (ev): -40.6457 -40.6457 -18.2176 -18.2176 -16.1237 -16.1237 -16.1143 -16.1143 5.8168 5.8168 10.5520 10.5520 10.5745 10.5745 11.3191 11.3191 11.4213 11.4213 11.5702 11.5702 11.8054 11.8054 11.8230 11.8230 12.2789 12.2789 12.8636 12.8636 12.9238 12.9238 12.9704 12.9704 13.6434 13.6434 14.4550 14.4550 15.2892 15.2892 15.6335 15.6335 18.2661 18.2661 18.7962 18.7962 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.3299-0.1166 ( 2012 PWs) bands (ev): -40.6455 -40.6455 -18.2196 -18.2196 -16.1295 -16.1295 -16.1139 -16.1139 6.1784 6.1784 10.4565 10.4565 10.6459 10.6459 10.6765 10.6765 11.4952 11.4952 11.6748 11.6748 11.6850 11.6850 12.0655 12.0655 12.1400 12.1400 12.7542 12.7542 12.8191 12.8191 12.8759 12.8759 14.2138 14.2138 14.2405 14.2405 15.5518 15.5518 15.5573 15.5573 17.5139 17.5139 18.6030 18.6030 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.3299 0.0583 ( 1999 PWs) bands (ev): -40.6453 -40.6453 -18.2193 -18.2193 -16.1269 -16.1269 -16.1158 -16.1158 6.0848 6.0848 10.1037 10.1037 10.9827 10.9827 10.9938 10.9938 11.3857 11.3857 11.5930 11.5930 11.8309 11.8309 12.0996 12.0996 12.3661 12.3661 12.7680 12.7680 12.8483 12.8483 12.9755 12.9755 13.7509 13.7509 14.2988 14.2988 15.1620 15.1620 15.5154 15.5154 17.9918 17.9918 18.7426 18.7426 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.3299 0.2333 ( 2008 PWs) bands (ev): -40.6450 -40.6450 -18.2219 -18.2219 -16.1309 -16.1309 -16.1190 -16.1190 6.4968 6.4968 9.6826 9.6826 10.6587 10.6587 11.3545 11.3545 11.5993 11.5993 11.6282 11.6282 11.6822 11.6822 12.6739 12.6739 12.7115 12.7115 12.7245 12.7245 12.7783 12.7783 12.9738 12.9738 13.4933 13.4933 14.0940 14.0940 14.7154 14.7154 15.1992 15.1992 17.8629 17.8629 17.9524 17.9524 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0052 0.0052 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.3299 0.4082 ( 2017 PWs) bands (ev): -40.6445 -40.6445 -18.2253 -18.2253 -16.1373 -16.1373 -16.1222 -16.1222 7.2765 7.2765 9.4446 9.4446 10.2202 10.2202 11.4639 11.4639 11.5320 11.5320 11.6886 11.6886 11.9182 11.9182 12.3362 12.3362 12.4108 12.4108 12.6883 12.6883 12.8792 12.8792 13.0947 13.0947 13.8198 13.8198 14.2323 14.2323 14.5173 14.5173 15.2350 15.2350 16.6054 16.6054 17.0901 17.0901 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9999 0.9999 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.3299-0.6415 ( 2009 PWs) bands (ev): -40.6441 -40.6441 -18.2270 -18.2270 -16.1394 -16.1394 -16.1249 -16.1249 7.9943 7.9943 9.2399 9.2399 9.9198 9.9198 11.2635 11.2635 11.4360 11.4360 11.6504 11.6504 12.1568 12.1568 12.2421 12.2421 12.3066 12.3066 12.6319 12.6319 12.7050 12.7050 12.8704 12.8704 13.9884 13.9884 14.2328 14.2328 14.7934 14.7934 15.7698 15.7698 16.1579 16.1579 16.8694 16.8694 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.3299-0.4666 ( 1999 PWs) bands (ev): -40.6442 -40.6442 -18.2257 -18.2257 -16.1374 -16.1374 -16.1233 -16.1233 7.6110 7.6110 9.5468 9.5468 10.0582 10.0582 10.8614 10.8614 11.3875 11.3875 11.6174 11.6174 12.1360 12.1360 12.3196 12.3196 12.4119 12.4119 12.4889 12.4889 12.7275 12.7275 12.7533 12.7533 13.8083 13.8083 14.5729 14.5729 15.4417 15.4417 15.4717 15.4717 16.2208 16.2208 16.9351 16.9351 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9946 0.9946 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.3299-0.2916 ( 2004 PWs) bands (ev): -40.6448 -40.6448 -18.2224 -18.2224 -16.1340 -16.1340 -16.1174 -16.1174 6.7585 6.7585 9.8956 9.8956 10.6067 10.6067 10.6814 10.6814 11.4503 11.4503 11.6724 11.6724 11.7755 11.7755 12.1305 12.1305 12.4381 12.4381 12.5562 12.5562 12.6955 12.6955 12.8792 12.8792 13.8598 13.8598 14.6591 14.6591 15.3057 15.3057 15.7240 15.7240 16.9304 16.9304 18.1966 18.1966 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.2475 0.2475 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.4949-0.1750 ( 2015 PWs) bands (ev): -40.6448 -40.6448 -18.2238 -18.2238 -16.1395 -16.1395 -16.1154 -16.1154 7.3961 7.3961 8.9673 8.9673 10.6406 10.6406 10.6860 10.6860 11.6478 11.6478 11.6930 11.6930 11.7640 11.7640 12.2102 12.2102 12.2688 12.2688 12.5439 12.5439 12.6170 12.6170 12.7151 12.7151 14.3023 14.3023 14.3567 14.3567 15.8954 15.8954 15.9302 15.9302 16.3777 16.3777 18.0557 18.0557 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.4949-0.0000 ( 2003 PWs) bands (ev): -40.6446 -40.6446 -18.2238 -18.2238 -16.1370 -16.1370 -16.1181 -16.1181 7.1409 7.1409 9.4356 9.4356 10.4178 10.4178 10.9367 10.9367 11.5372 11.5372 11.6650 11.6650 11.8593 11.8593 12.1763 12.1763 12.3820 12.3820 12.5378 12.5378 12.6348 12.6348 12.8923 12.8923 14.1008 14.1008 14.3692 14.3692 15.3494 15.3494 15.7449 15.7449 16.5356 16.5356 18.1741 18.1741 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.4949 0.1750 ( 2017 PWs) bands (ev): -40.6445 -40.6445 -18.2253 -18.2253 -16.1373 -16.1373 -16.1222 -16.1222 7.2765 7.2765 9.4446 9.4446 10.2202 10.2202 11.4639 11.4639 11.5320 11.5320 11.6886 11.6886 11.9182 11.9182 12.3362 12.3362 12.4108 12.4108 12.6883 12.6883 12.8792 12.8792 13.0947 13.0947 13.8198 13.8198 14.2323 14.2323 14.5173 14.5173 15.2350 15.2350 16.6054 16.6054 17.0901 17.0901 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9999 0.9999 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.4949 0.3499 ( 2012 PWs) bands (ev): -40.6441 -40.6441 -18.2272 -18.2272 -16.1413 -16.1413 -16.1233 -16.1233 7.6392 7.6392 9.3488 9.3488 10.0699 10.0699 11.4497 11.4497 11.7650 11.7650 11.8030 11.8030 11.8111 11.8111 12.2792 12.2792 12.3350 12.3350 13.0297 13.0297 13.4665 13.4665 13.4871 13.4871 13.5654 13.5654 14.0442 14.0442 14.0691 14.0691 14.7118 14.7118 16.2978 16.2978 16.3595 16.3595 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0068 0.0068 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.4949-0.6999 ( 2014 PWs) bands (ev): -40.6440 -40.6440 -18.2279 -18.2279 -16.1416 -16.1416 -16.1252 -16.1252 7.9184 7.9184 9.4446 9.4446 9.8949 9.8949 11.3085 11.3085 11.7134 11.7134 11.9203 11.9203 11.9539 11.9539 12.0374 12.0374 12.2937 12.2937 12.9427 12.9427 13.0636 13.0636 13.1961 13.1961 13.9050 13.9050 14.0062 14.0062 14.3127 14.3127 15.3111 15.3111 15.9711 15.9711 16.0940 16.0940 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.4949-0.5249 ( 2009 PWs) bands (ev): -40.6441 -40.6441 -18.2270 -18.2270 -16.1394 -16.1394 -16.1249 -16.1249 7.9943 7.9943 9.2399 9.2399 9.9198 9.9198 11.2635 11.2635 11.4360 11.4360 11.6504 11.6504 12.1568 12.1568 12.2421 12.2421 12.3066 12.3066 12.6319 12.6319 12.7050 12.7050 12.8704 12.8704 13.9884 13.9884 14.2328 14.2328 14.7934 14.7934 15.7698 15.7698 16.1579 16.1579 16.8694 16.8694 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.4949-0.3499 ( 2002 PWs) bands (ev): -40.6443 -40.6443 -18.2252 -18.2252 -16.1400 -16.1400 -16.1190 -16.1190 7.8712 7.8712 8.7247 8.7247 10.4416 10.4416 10.7834 10.7834 11.6149 11.6149 11.6756 11.6756 11.8597 11.8597 12.3086 12.3086 12.3905 12.3905 12.5121 12.5121 12.5604 12.5604 12.7228 12.7228 14.1459 14.1459 14.3824 14.3824 15.7128 15.7128 15.8433 15.8433 16.0746 16.0746 17.8444 17.8444 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1429 0.2474-0.1750 ( 1999 PWs) bands (ev): -40.6453 -40.6453 -18.2193 -18.2193 -16.1269 -16.1269 -16.1158 -16.1158 6.0848 6.0848 10.1037 10.1037 10.9827 10.9827 10.9938 10.9938 11.3857 11.3857 11.5930 11.5930 11.8309 11.8309 12.0996 12.0996 12.3661 12.3661 12.7680 12.7680 12.8483 12.8483 12.9755 12.9755 13.7509 13.7509 14.2988 14.2988 15.1620 15.1620 15.5154 15.5154 17.9918 17.9918 18.7426 18.7426 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1429 0.2474-0.0000 ( 2005 PWs) bands (ev): -40.6457 -40.6457 -18.2176 -18.2176 -16.1237 -16.1237 -16.1143 -16.1143 5.8168 5.8168 10.5520 10.5520 10.5745 10.5745 11.3191 11.3191 11.4213 11.4213 11.5702 11.5702 11.8054 11.8054 11.8230 11.8230 12.2789 12.2789 12.8636 12.8636 12.9238 12.9238 12.9704 12.9704 13.6434 13.6434 14.4550 14.4550 15.2892 15.2892 15.6335 15.6335 18.2661 18.2661 18.7962 18.7962 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1429 0.2474 0.3499 ( 2012 PWs) bands (ev): -40.6448 -40.6448 -18.2231 -18.2231 -16.1335 -16.1335 -16.1198 -16.1198 6.8196 6.8196 9.7591 9.7591 10.5115 10.5115 11.0007 11.0007 11.4341 11.4341 11.7547 11.7547 11.9913 11.9913 12.0255 12.0255 12.5390 12.5390 12.6336 12.6336 12.7158 12.7158 12.9376 12.9376 13.6990 13.6990 14.7300 14.7300 14.7511 14.7511 15.5214 15.5214 17.0188 17.0188 17.6415 17.6415 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0018 0.0018 0.0004 0.0004 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1429 0.2474-0.6999 ( 2016 PWs) bands (ev): -40.6444 -40.6444 -18.2262 -18.2262 -16.1384 -16.1384 -16.1234 -16.1234 7.7589 7.7589 9.2669 9.2669 10.0958 10.0958 11.0429 11.0429 11.4461 11.4461 11.8031 11.8031 11.9514 11.9514 12.2354 12.2354 12.4136 12.4136 12.5312 12.5312 12.6710 12.6710 12.8796 12.8796 13.9342 13.9342 14.3242 14.3242 15.2680 15.2680 15.6658 15.6658 16.0170 16.0170 17.0056 17.0056 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1429 0.4124-0.2333 ( 2003 PWs) bands (ev): -40.6446 -40.6446 -18.2238 -18.2238 -16.1370 -16.1370 -16.1181 -16.1181 7.1409 7.1409 9.4356 9.4356 10.4178 10.4178 10.9367 10.9367 11.5372 11.5372 11.6650 11.6650 11.8593 11.8593 12.1763 12.1763 12.3820 12.3820 12.5378 12.5378 12.6348 12.6348 12.8923 12.8923 14.1008 14.1008 14.3692 14.3692 15.3494 15.3494 15.7449 15.7449 16.5356 16.5356 18.1741 18.1741 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1429 0.4124-0.0583 ( 2004 PWs) bands (ev): -40.6448 -40.6448 -18.2224 -18.2224 -16.1340 -16.1340 -16.1174 -16.1174 6.7585 6.7585 9.8956 9.8956 10.6067 10.6067 10.6814 10.6814 11.4503 11.4503 11.6724 11.6724 11.7755 11.7755 12.1305 12.1305 12.4381 12.4381 12.5562 12.5562 12.6955 12.6955 12.8792 12.8792 13.8598 13.8598 14.6591 14.6591 15.3057 15.3057 15.7240 15.7240 16.9304 16.9304 18.1966 18.1966 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.2475 0.2475 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1429 0.4124 0.1166 ( 2012 PWs) bands (ev): -40.6448 -40.6448 -18.2231 -18.2231 -16.1335 -16.1335 -16.1198 -16.1198 6.8196 6.8196 9.7591 9.7591 10.5115 10.5115 11.0007 11.0007 11.4341 11.4341 11.7547 11.7547 11.9913 11.9913 12.0255 12.0255 12.5390 12.5390 12.6336 12.6336 12.7158 12.7158 12.9376 12.9376 13.6990 13.6990 14.7300 14.7300 14.7511 14.7511 15.5214 15.5214 17.0188 17.0188 17.6415 17.6415 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0018 0.0018 0.0004 0.0004 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1429 0.4124 0.2916 ( 2017 PWs) bands (ev): -40.6445 -40.6445 -18.2253 -18.2253 -16.1373 -16.1373 -16.1222 -16.1222 7.2765 7.2765 9.4446 9.4446 10.2202 10.2202 11.4639 11.4639 11.5320 11.5320 11.6886 11.6886 11.9182 11.9182 12.3362 12.3362 12.4108 12.4108 12.6883 12.6883 12.8792 12.8792 13.0947 13.0947 13.8198 13.8198 14.2323 14.2323 14.5173 14.5173 15.2350 15.2350 16.6054 16.6054 17.0901 17.0901 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9999 0.9999 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1429 0.4124-0.7582 ( 2014 PWs) bands (ev): -40.6441 -40.6441 -18.2274 -18.2274 -16.1396 -16.1396 -16.1257 -16.1257 7.8465 7.8465 9.4312 9.4312 9.9332 9.9332 11.3579 11.3579 11.5852 11.5852 11.8550 11.8550 11.9062 11.9062 12.2031 12.2031 12.2891 12.2891 12.6669 12.6669 12.9133 12.9133 13.1622 13.1622 13.8085 13.8085 14.0486 14.0486 14.7724 14.7724 15.3824 15.3824 15.9364 15.9364 16.3833 16.3833 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0001 0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1429 0.4124-0.5832 ( 2002 PWs) bands (ev): -40.6439 -40.6439 -18.2277 -18.2277 -16.1386 -16.1386 -16.1277 -16.1277 8.0857 8.0857 9.5918 9.5918 9.6673 9.6673 11.2306 11.2306 11.4481 11.4481 11.7841 11.7841 12.0931 12.0931 12.1776 12.1776 12.3256 12.3256 12.5211 12.5211 12.7446 12.7446 13.0186 13.0186 13.8757 13.8757 14.0308 14.0308 15.0970 15.0970 15.5995 15.5995 16.0195 16.0195 16.3125 16.3125 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1429 0.4124-0.4082 ( 2016 PWs) bands (ev): -40.6444 -40.6444 -18.2262 -18.2262 -16.1384 -16.1384 -16.1234 -16.1234 7.7589 7.7589 9.2669 9.2669 10.0958 10.0958 11.0429 11.0429 11.4461 11.4461 11.8031 11.8031 11.9514 11.9514 12.2354 12.2354 12.4136 12.4136 12.5312 12.5312 12.6710 12.6710 12.8796 12.8796 13.9342 13.9342 14.3242 14.3242 15.2680 15.2680 15.6658 15.6658 16.0170 16.0170 17.0056 17.0056 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1429-0.5774 0.1166 ( 2002 PWs) bands (ev): -40.6443 -40.6443 -18.2252 -18.2252 -16.1400 -16.1400 -16.1190 -16.1190 7.8712 7.8712 8.7247 8.7247 10.4416 10.4416 10.7834 10.7834 11.6149 11.6149 11.6756 11.6756 11.8597 11.8597 12.3086 12.3086 12.3905 12.3905 12.5121 12.5121 12.5604 12.5604 12.7228 12.7228 14.1459 14.1459 14.3824 14.3824 15.7128 15.7128 15.8433 15.8433 16.0746 16.0746 17.8444 17.8444 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1429-0.5774 0.4666 ( 2016 PWs) bands (ev): -40.6444 -40.6444 -18.2262 -18.2262 -16.1384 -16.1384 -16.1234 -16.1234 7.7589 7.7589 9.2669 9.2669 10.0958 10.0958 11.0429 11.0429 11.4461 11.4461 11.8031 11.8031 11.9514 11.9514 12.2354 12.2354 12.4136 12.4136 12.5312 12.5312 12.6710 12.6710 12.8796 12.8796 13.9342 13.9342 14.3242 14.3242 15.2680 15.2680 15.6658 15.6658 16.0170 16.0170 17.0056 17.0056 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1429-0.5774 0.6415 ( 2014 PWs) bands (ev): -40.6441 -40.6441 -18.2274 -18.2274 -16.1396 -16.1396 -16.1257 -16.1257 7.8465 7.8465 9.4312 9.4312 9.9332 9.9332 11.3579 11.3579 11.5852 11.5852 11.8550 11.8550 11.9062 11.9062 12.2031 12.2031 12.2891 12.2891 12.6669 12.6669 12.9133 12.9133 13.1622 13.1622 13.8085 13.8085 14.0486 14.0486 14.7724 14.7724 15.3824 15.3824 15.9364 15.9364 16.3833 16.3833 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0001 0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1429-0.5774-0.4082 ( 2014 PWs) bands (ev): -40.6440 -40.6440 -18.2279 -18.2279 -16.1416 -16.1416 -16.1252 -16.1252 7.9184 7.9184 9.4446 9.4446 9.8949 9.8949 11.3085 11.3085 11.7134 11.7134 11.9203 11.9203 11.9539 11.9539 12.0374 12.0374 12.2937 12.2937 12.9427 12.9427 13.0636 13.0636 13.1961 13.1961 13.9050 13.9050 14.0062 14.0062 14.3127 14.3127 15.3111 15.3111 15.9711 15.9711 16.0940 16.0940 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2857-0.6598 0.0583 ( 2009 PWs) bands (ev): -40.6441 -40.6441 -18.2270 -18.2270 -16.1394 -16.1394 -16.1249 -16.1249 7.9943 7.9943 9.2399 9.2399 9.9198 9.9198 11.2635 11.2635 11.4360 11.4360 11.6504 11.6504 12.1568 12.1568 12.2421 12.2421 12.3066 12.3066 12.6319 12.6319 12.7050 12.7050 12.8704 12.8704 13.9884 13.9884 14.2328 14.2328 14.7934 14.7934 15.7698 15.7698 16.1579 16.1579 16.8694 16.8694 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2857-0.6598 0.2333 ( 2016 PWs) bands (ev): -40.6444 -40.6444 -18.2262 -18.2262 -16.1384 -16.1384 -16.1234 -16.1234 7.7589 7.7589 9.2669 9.2669 10.0958 10.0958 11.0429 11.0429 11.4461 11.4461 11.8031 11.8031 11.9514 11.9514 12.2354 12.2354 12.4136 12.4136 12.5312 12.5312 12.6710 12.6710 12.8796 12.8796 13.9342 13.9342 14.3242 14.3242 15.2680 15.2680 15.6658 15.6658 16.0170 16.0170 17.0056 17.0056 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2857-0.6598 0.4082 ( 1999 PWs) bands (ev): -40.6442 -40.6442 -18.2257 -18.2257 -16.1374 -16.1374 -16.1233 -16.1233 7.6110 7.6110 9.5468 9.5468 10.0582 10.0582 10.8614 10.8614 11.3875 11.3875 11.6174 11.6174 12.1360 12.1360 12.3196 12.3196 12.4119 12.4119 12.4889 12.4889 12.7275 12.7275 12.7533 12.7533 13.8083 13.8083 14.5729 14.5729 15.4417 15.4417 15.4717 15.4717 16.2208 16.2208 16.9351 16.9351 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9946 0.9946 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2857-0.6598-0.2916 ( 2002 PWs) bands (ev): -40.6439 -40.6439 -18.2277 -18.2277 -16.1386 -16.1386 -16.1277 -16.1277 8.0857 8.0857 9.5918 9.5918 9.6673 9.6673 11.2306 11.2306 11.4481 11.4481 11.7841 11.7841 12.0931 12.0931 12.1776 12.1776 12.3256 12.3256 12.5211 12.5211 12.7446 12.7446 13.0186 13.0186 13.8757 13.8757 14.0308 14.0308 15.0970 15.0970 15.5995 15.5995 16.0195 16.0195 16.3125 16.3125 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 the Fermi energy is 14.6440 ev ! total energy = -324.35275351 Ry Harris-Foulkes estimate = -324.35275351 Ry estimated scf accuracy < 5.0E-09 Ry The total energy is the sum of the following terms: one-electron contribution = -62.75541284 Ry hartree contribution = 69.49222346 Ry xc contribution = -104.82114833 Ry ewald contribution = -226.26833002 Ry smearing contrib. (-TS) = -0.00008579 Ry convergence has been achieved in 12 iterations Writing output data file NbAlNi2.save init_run : 1.19s CPU 1.27s WALL ( 1 calls) electrons : 33.50s CPU 34.43s WALL ( 1 calls) Called by init_run: wfcinit : 0.98s CPU 1.01s WALL ( 1 calls) potinit : 0.00s CPU 0.01s WALL ( 1 calls) Called by electrons: c_bands : 27.34s CPU 28.14s WALL ( 12 calls) sum_band : 5.38s CPU 5.46s WALL ( 12 calls) v_of_rho : 0.02s CPU 0.04s WALL ( 13 calls) v_h : 0.00s CPU 0.00s WALL ( 13 calls) v_xc : 0.02s CPU 0.03s WALL ( 13 calls) newd : 0.75s CPU 0.77s WALL ( 13 calls) mix_rho : 0.03s CPU 0.02s WALL ( 12 calls) Called by c_bands: init_us_2 : 0.09s CPU 0.08s WALL ( 1100 calls) cegterg : 26.04s CPU 26.61s WALL ( 528 calls) Called by sum_band: sum_band:bec : 2.14s CPU 2.15s WALL ( 528 calls) addusdens : 0.33s CPU 0.33s WALL ( 12 calls) Called by *egterg: h_psi : 14.74s CPU 15.15s WALL ( 2018 calls) s_psi : 1.31s CPU 1.42s WALL ( 2018 calls) g_psi : 0.04s CPU 0.03s WALL ( 1446 calls) cdiaghg : 8.68s CPU 8.76s WALL ( 1974 calls) cegterg:over : 0.66s CPU 0.70s WALL ( 1446 calls) cegterg:upda : 0.50s CPU 0.48s WALL ( 1446 calls) cegterg:last : 0.22s CPU 0.24s WALL ( 550 calls) cdiaghg:chol : 0.48s CPU 0.50s WALL ( 1974 calls) cdiaghg:inve : 0.25s CPU 0.24s WALL ( 1974 calls) cdiaghg:para : 0.53s CPU 0.53s WALL ( 3948 calls) Called by h_psi: h_psi:vloc : 11.85s CPU 12.25s WALL ( 2018 calls) h_psi:vnl : 2.87s CPU 2.87s WALL ( 2018 calls) add_vuspsi : 1.65s CPU 1.61s WALL ( 2018 calls) General routines calbec : 1.60s CPU 1.66s WALL ( 2546 calls) fft : 0.06s CPU 0.07s WALL ( 387 calls) ffts : 0.01s CPU 0.01s WALL ( 100 calls) fftw : 13.16s CPU 13.53s WALL ( 305500 calls) interpolate : 0.03s CPU 0.03s WALL ( 100 calls) Parallel routines fft_scatter : 6.94s CPU 7.14s WALL ( 305987 calls) PWSCF : 38.45s CPU 42.12s WALL This run was terminated on: 19:29:40 24Dec2016 =------------------------------------------------------------------------------= JOB DONE. =------------------------------------------------------------------------------=