Program PWSCF v.5.3.0 (svn rev. 11974) starts on 5Jan2017 at 18: 8:24 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 Fe.rel-pbe-n-rrkjus_psl.1.0.0.UPF: wavefunction(s) 3D renormalized file Mg.rel-pbe-spnl-rrkjus_psl.1.0.0.UPF: wavefunction(s) 2P 2P 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 54 33 10 1608 758 123 Max 55 34 11 1612 773 126 Sum 1969 1201 361 57967 27581 4477 bravais-lattice index = 14 lattice parameter (alat) = 8.6145 a.u. unit-cell volume = 452.0445 (a.u.)^3 number of atoms/cell = 9 number of atomic types = 3 number of electrons = 34.00 number of Kohn-Sham states= 42 kinetic-energy cutoff = 59.0000 Ry charge density cutoff = 386.0000 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)= 8.614540 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 H read from file: /users/gautes/Pseudo/H.rel-pbe-rrkjus_psl.1.0.0.UPF MD5 check sum: 34277445e838504cb8bc9abe3bdfc49d Pseudo is Ultrasoft, Zval = 1.0 Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9656 Using radial grid of 929 points, 2 beta functions with: l(1) = 0 l(2) = 0 Q(r) pseudized with 0 coefficients PseudoPot. # 2 for Fe read from file: /users/gautes/Pseudo/Fe.rel-pbe-n-rrkjus_psl.1.0.0.UPF MD5 check sum: 1f786298b0c3f78d6037ec413201e537 Pseudo is Ultrasoft + core correction, Zval = 8.0 Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9656 Using radial grid of 1191 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 Mg read from file: /users/gautes/Pseudo/Mg.rel-pbe-spnl-rrkjus_psl.1.0.0.UPF MD5 check sum: 99618f2d1dea131ec68d28ce241ef835 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 1129 points, 6 beta functions with: l(1) = 0 l(2) = 0 l(3) = 1 l(4) = 1 l(5) = 1 l(6) = 1 Q(r) pseudized with 0 coefficients atomic species valence mass pseudopotential H 1.00 1.00790 H( 1.00) Fe 8.00 55.84500 Fe( 1.00) Mg 10.00 24.30500 Mg( 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: 57967 G-vectors FFT dimensions: ( 54, 54, 54) Smooth grid: 27581 G-vectors FFT dimensions: ( 45, 45, 45) Largest allocated arrays est. size (Mb) dimensions Kohn-Sham Wavefunctions 0.13 Mb ( 200, 42) NL pseudopotentials 0.11 Mb ( 100, 74) Each V/rho on FFT grid 0.09 Mb ( 5832) Each G-vector array 0.01 Mb ( 1611) G-vector shells 0.00 Mb ( 429) Largest temporary arrays est. size (Mb) dimensions Auxiliary wavefunctions 0.51 Mb ( 200, 168) Each subspace H/S matrix 0.03 Mb ( 42, 42) Each matrix 0.09 Mb ( 74, 2, 42) Arrays for rho mixing 0.71 Mb ( 5832, 8) Check: negative/imaginary core charge= -0.000014 0.000000 Initial potential from superposition of free atoms starting charge 33.99756, renormalised to 34.00000 Starting wfc are 50 randomized atomic wfcs total cpu time spent up to now is 3.0 secs per-process dynamical memory: 34.4 Mb Self-consistent Calculation iteration # 1 ecut= 59.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.00E-02, avg # of iterations = 3.5 total cpu time spent up to now is 7.0 secs total energy = -321.76314998 Ry Harris-Foulkes estimate = -321.97226172 Ry estimated scf accuracy < 0.39686665 Ry iteration # 2 ecut= 59.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.17E-03, avg # of iterations = 2.3 total cpu time spent up to now is 10.5 secs total energy = -321.55526989 Ry Harris-Foulkes estimate = -321.91351010 Ry estimated scf accuracy < 0.90833407 Ry iteration # 3 ecut= 59.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.17E-03, avg # of iterations = 2.8 total cpu time spent up to now is 14.2 secs total energy = -321.68758030 Ry Harris-Foulkes estimate = -321.99637387 Ry estimated scf accuracy < 1.67753522 Ry iteration # 4 ecut= 59.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.17E-03, avg # of iterations = 2.3 total cpu time spent up to now is 17.3 secs total energy = -321.82900284 Ry Harris-Foulkes estimate = -321.82975057 Ry estimated scf accuracy < 0.00227083 Ry iteration # 5 ecut= 59.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 6.68E-06, avg # of iterations = 4.1 total cpu time spent up to now is 21.9 secs total energy = -321.83061634 Ry Harris-Foulkes estimate = -321.83063972 Ry estimated scf accuracy < 0.00017678 Ry iteration # 6 ecut= 59.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 5.20E-07, avg # of iterations = 1.4 total cpu time spent up to now is 24.8 secs total energy = -321.83062091 Ry Harris-Foulkes estimate = -321.83062570 Ry estimated scf accuracy < 0.00002074 Ry iteration # 7 ecut= 59.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 6.10E-08, avg # of iterations = 2.4 total cpu time spent up to now is 28.0 secs total energy = -321.83062313 Ry Harris-Foulkes estimate = -321.83062318 Ry estimated scf accuracy < 0.00000012 Ry iteration # 8 ecut= 59.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.61E-10, avg # of iterations = 3.4 total cpu time spent up to now is 32.2 secs total energy = -321.83062320 Ry Harris-Foulkes estimate = -321.83062320 Ry estimated scf accuracy < 0.00000002 Ry iteration # 9 ecut= 59.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 4.57E-11, avg # of iterations = 2.0 total cpu time spent up to now is 35.3 secs End of self-consistent calculation k = 0.0000 0.0000 0.0000 ( 3479 PWs) bands (ev): -69.3092 -69.3092 -69.3067 -69.3067 -36.2563 -36.2563 -36.2442 -36.2442 -35.9683 -35.9683 -35.9683 -35.9683 -35.9558 -35.9558 -35.9558 -35.9558 -3.7367 -3.7367 2.9136 2.9136 2.9136 2.9136 3.3860 3.3860 3.4271 3.4271 3.4271 3.4271 4.9195 4.9195 4.9195 4.9195 4.9752 4.9752 10.2521 10.2521 10.2521 10.2521 10.6429 10.6429 10.6430 10.6431 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.0000 0.1750 ( 3479 PWs) bands (ev): -69.3091 -69.3091 -69.3068 -69.3068 -36.2557 -36.2557 -36.2449 -36.2449 -35.9677 -35.9677 -35.9677 -35.9677 -35.9566 -35.9566 -35.9565 -35.9565 -3.5267 -3.5267 2.5950 2.5950 2.6803 2.6803 2.6814 2.6814 3.5705 3.5705 3.6001 3.6001 5.0513 5.0513 5.0526 5.0526 5.1118 5.1118 9.6390 9.6390 9.6409 9.6409 10.2565 10.2565 10.8304 10.8305 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.0000 0.3499 ( 3452 PWs) bands (ev): -69.3087 -69.3087 -69.3071 -69.3071 -36.2541 -36.2541 -36.2466 -36.2466 -35.9661 -35.9661 -35.9660 -35.9660 -35.9584 -35.9584 -35.9582 -35.9582 -2.9049 -2.9049 1.0369 1.0369 2.3615 2.3615 2.3654 2.3654 3.7889 3.7889 3.8235 3.8235 5.1674 5.1674 5.2779 5.2779 5.3175 5.3175 8.9037 8.9037 8.9184 8.9184 9.5866 9.5866 10.9809 10.9809 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.0000 0.5249 ( 3468 PWs) bands (ev): -69.3082 -69.3082 -69.3076 -69.3076 -36.2518 -36.2518 -36.2491 -36.2491 -35.9638 -35.9638 -35.9636 -35.9636 -35.9610 -35.9610 -35.9608 -35.9608 -1.9007 -1.9007 -0.5366 -0.5366 2.1754 2.1754 2.1807 2.1807 3.9352 3.9352 3.9725 3.9725 5.2069 5.2069 5.3802 5.3802 5.4102 5.4102 8.5437 8.5437 8.5774 8.5774 9.1062 9.1062 10.7000 10.7000 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.1650-0.0583 ( 3479 PWs) bands (ev): -69.3091 -69.3091 -69.3068 -69.3068 -36.2557 -36.2557 -36.2449 -36.2449 -35.9677 -35.9677 -35.9677 -35.9677 -35.9566 -35.9566 -35.9565 -35.9565 -3.5267 -3.5267 2.5950 2.5950 2.6803 2.6803 2.6814 2.6814 3.5705 3.5705 3.6001 3.6001 5.0513 5.0513 5.0526 5.0526 5.1118 5.1118 9.6390 9.6390 9.6409 9.6409 10.2565 10.2565 10.8304 10.8304 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.1650 0.1166 ( 3475 PWs) bands (ev): -69.3090 -69.3090 -69.3068 -69.3068 -36.2555 -36.2555 -36.2451 -36.2451 -35.9685 -35.9685 -35.9665 -35.9665 -35.9578 -35.9578 -35.9557 -35.9557 -3.4578 -3.4578 2.3266 2.3266 2.9857 2.9857 2.9973 2.9973 3.0227 3.0227 3.4691 3.4691 4.8103 4.8103 5.2106 5.2106 5.2566 5.2566 8.7756 8.7756 10.0366 10.0366 10.3504 10.3504 11.1180 11.1224 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.1650 0.2916 ( 3468 PWs) bands (ev): -69.3087 -69.3087 -69.3071 -69.3071 -36.2544 -36.2544 -36.2463 -36.2463 -35.9683 -35.9683 -35.9645 -35.9645 -35.9599 -35.9599 -35.9561 -35.9561 -2.9770 -2.9770 1.5617 1.5617 2.2627 2.2627 2.5172 2.5172 3.3132 3.3132 3.6039 3.6039 4.9019 4.9019 5.3624 5.3624 5.4279 5.4279 8.0859 8.0859 9.8433 9.8433 9.9022 9.9022 11.1248 11.1248 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.1650 0.4666 ( 3475 PWs) bands (ev): -69.3083 -69.3083 -69.3075 -69.3075 -36.2525 -36.2525 -36.2484 -36.2484 -35.9668 -35.9668 -35.9626 -35.9626 -35.9620 -35.9620 -35.9578 -35.9578 -2.1068 -2.1068 0.0887 0.0887 1.9514 1.9514 2.2118 2.2118 3.5488 3.5488 3.6488 3.6488 5.1488 5.1488 5.4195 5.4195 5.4936 5.4936 7.9271 7.9271 9.2025 9.2025 9.9637 9.9637 10.9148 10.9148 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.1650-0.5832 ( 3454 PWs) bands (ev): -69.3080 -69.3080 -69.3078 -69.3078 -36.2509 -36.2509 -36.2501 -36.2501 -35.9650 -35.9650 -35.9643 -35.9643 -35.9603 -35.9603 -35.9595 -35.9595 -1.3351 -1.3351 -0.8721 -0.8721 1.8781 1.8781 2.1049 2.1049 3.3930 3.3930 3.9596 3.9596 5.2847 5.2847 5.4036 5.4036 5.4584 5.4584 8.1035 8.1035 8.7094 8.7094 10.0643 10.0643 11.0105 11.0105 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.1650-0.4082 ( 3462 PWs) bands (ev): -69.3085 -69.3085 -69.3073 -69.3073 -36.2531 -36.2531 -36.2477 -36.2477 -35.9669 -35.9669 -35.9631 -35.9631 -35.9614 -35.9614 -35.9575 -35.9575 -2.4338 -2.4338 0.5553 0.5553 2.0443 2.0443 2.1796 2.1796 3.2186 3.2186 4.1410 4.1410 5.2639 5.2639 5.3164 5.3164 5.4105 5.4105 8.4920 8.4920 8.5267 8.5267 10.1825 10.1825 11.3090 11.3090 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.1650-0.2333 ( 3465 PWs) bands (ev): -69.3088 -69.3088 -69.3070 -69.3070 -36.2548 -36.2548 -36.2458 -36.2458 -35.9679 -35.9679 -35.9658 -35.9658 -35.9586 -35.9586 -35.9565 -35.9565 -3.1805 -3.1805 1.8545 1.8545 2.3922 2.3922 2.5736 2.5736 3.0836 3.0836 4.0405 4.0405 5.0852 5.0852 5.2057 5.2057 5.2989 5.2989 8.8011 8.8011 9.2196 9.2196 10.2533 10.2533 10.9235 10.9235 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.3299-0.1166 ( 3452 PWs) bands (ev): -69.3087 -69.3087 -69.3071 -69.3071 -36.2541 -36.2541 -36.2466 -36.2466 -35.9661 -35.9661 -35.9660 -35.9660 -35.9584 -35.9584 -35.9582 -35.9582 -2.9049 -2.9049 1.0369 1.0369 2.3615 2.3615 2.3654 2.3654 3.7889 3.7889 3.8235 3.8235 5.1674 5.1674 5.2779 5.2779 5.3175 5.3175 8.9037 8.9037 8.9184 8.9184 9.5866 9.5866 10.9809 10.9809 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.3299 0.0583 ( 3468 PWs) bands (ev): -69.3087 -69.3087 -69.3071 -69.3071 -36.2544 -36.2544 -36.2463 -36.2463 -35.9683 -35.9683 -35.9645 -35.9645 -35.9599 -35.9599 -35.9561 -35.9561 -2.9770 -2.9770 1.5617 1.5617 2.2627 2.2627 2.5172 2.5172 3.3132 3.3132 3.6039 3.6039 4.9019 4.9019 5.3624 5.3624 5.4279 5.4279 8.0859 8.0859 9.8433 9.8433 9.9022 9.9022 11.1248 11.1248 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.3299 0.2333 ( 3491 PWs) bands (ev): -69.3087 -69.3087 -69.3072 -69.3072 -36.2541 -36.2541 -36.2470 -36.2470 -35.9693 -35.9693 -35.9625 -35.9625 -35.9621 -35.9621 -35.9551 -35.9551 -2.6496 -2.6496 1.4958 1.4958 2.4136 2.4136 2.4358 2.4358 2.6963 2.6963 3.1551 3.1551 4.5344 4.5344 5.5072 5.5072 5.5610 5.5610 7.4784 7.4784 9.4309 9.4309 10.6211 10.6211 12.5309 12.5309 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.3299 0.4082 ( 3456 PWs) bands (ev): -69.3084 -69.3084 -69.3074 -69.3074 -36.2529 -36.2529 -36.2483 -36.2483 -35.9689 -35.9689 -35.9641 -35.9641 -35.9603 -35.9603 -35.9555 -35.9555 -1.9484 -1.9484 0.8302 0.8302 1.4540 1.4540 2.1734 2.1734 2.7552 2.7552 3.3662 3.3662 4.6809 4.6809 5.5534 5.5534 5.6088 5.6088 7.4107 7.4107 9.4792 9.4792 10.2801 10.2801 12.2302 12.2302 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.3299-0.6415 ( 3469 PWs) bands (ev): -69.3080 -69.3080 -69.3078 -69.3078 -36.2513 -36.2513 -36.2500 -36.2500 -35.9673 -35.9673 -35.9659 -35.9659 -35.9587 -35.9587 -35.9573 -35.9573 -0.9545 -0.9545 -0.4255 -0.4255 1.0453 1.0453 2.0378 2.0378 2.8057 2.8057 3.6952 3.6952 5.0345 5.0345 5.5149 5.5149 5.5833 5.5833 7.7075 7.7075 9.5394 9.5394 10.1475 10.1475 11.6057 11.6057 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.3299-0.4666 ( 3456 PWs) bands (ev): -69.3081 -69.3081 -69.3077 -69.3077 -36.2516 -36.2516 -36.2494 -36.2494 -35.9668 -35.9668 -35.9646 -35.9646 -35.9600 -35.9600 -35.9577 -35.9577 -1.5874 -1.5874 0.0312 0.0312 1.2219 1.2219 2.0517 2.0517 2.9247 2.9247 4.0285 4.0285 5.2681 5.2681 5.3955 5.3955 5.5107 5.5107 8.0596 8.0596 8.8172 8.8172 11.0104 11.0104 11.2124 11.2124 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.3299-0.2916 ( 3462 PWs) bands (ev): -69.3085 -69.3085 -69.3073 -69.3073 -36.2531 -36.2531 -36.2477 -36.2477 -35.9669 -35.9669 -35.9631 -35.9631 -35.9614 -35.9614 -35.9575 -35.9575 -2.4338 -2.4338 0.5553 0.5553 2.0443 2.0443 2.1796 2.1796 3.2186 3.2186 4.1410 4.1410 5.2639 5.2639 5.3164 5.3164 5.4105 5.4105 8.4920 8.4920 8.5267 8.5267 10.1825 10.1825 11.3090 11.3090 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.4949-0.1750 ( 3468 PWs) bands (ev): -69.3082 -69.3082 -69.3076 -69.3076 -36.2518 -36.2518 -36.2491 -36.2491 -35.9638 -35.9638 -35.9636 -35.9636 -35.9610 -35.9610 -35.9608 -35.9608 -1.9007 -1.9007 -0.5366 -0.5366 2.1754 2.1754 2.1807 2.1807 3.9352 3.9352 3.9725 3.9725 5.2069 5.2069 5.3802 5.3802 5.4102 5.4102 8.5437 8.5437 8.5774 8.5774 9.1062 9.1062 10.7000 10.7000 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.4949-0.0000 ( 3475 PWs) bands (ev): -69.3083 -69.3083 -69.3075 -69.3075 -36.2525 -36.2525 -36.2484 -36.2484 -35.9668 -35.9668 -35.9626 -35.9626 -35.9620 -35.9620 -35.9578 -35.9578 -2.1068 -2.1068 0.0887 0.0887 1.9514 1.9514 2.2118 2.2118 3.5488 3.5488 3.6488 3.6488 5.1488 5.1488 5.4195 5.4195 5.4936 5.4936 7.9271 7.9271 9.2025 9.2025 9.9637 9.9637 10.9148 10.9148 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.4949 0.1750 ( 3456 PWs) bands (ev): -69.3084 -69.3084 -69.3074 -69.3074 -36.2529 -36.2529 -36.2483 -36.2483 -35.9689 -35.9689 -35.9641 -35.9641 -35.9603 -35.9603 -35.9555 -35.9555 -1.9484 -1.9484 0.8302 0.8302 1.4540 1.4540 2.1734 2.1734 2.7552 2.7552 3.3662 3.3662 4.6809 4.6809 5.5534 5.5534 5.6088 5.6088 7.4107 7.4107 9.4792 9.4792 10.2801 10.2801 12.2302 12.2302 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.4949 0.3499 ( 3435 PWs) bands (ev): -69.3083 -69.3083 -69.3074 -69.3074 -36.2528 -36.2528 -36.2485 -36.2485 -35.9698 -35.9698 -35.9653 -35.9653 -35.9591 -35.9591 -35.9546 -35.9546 -1.4843 -1.4843 0.5922 0.5922 1.6188 1.6188 2.0735 2.0735 2.0934 2.0934 3.2970 3.2970 4.3207 4.3207 5.6023 5.6023 5.6592 5.6592 7.1702 7.1702 9.1596 9.1596 10.9665 10.9665 13.2457 13.2457 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.4949-0.6999 ( 3454 PWs) bands (ev): -69.3082 -69.3082 -69.3075 -69.3075 -36.2522 -36.2522 -36.2492 -36.2492 -35.9692 -35.9692 -35.9660 -35.9660 -35.9584 -35.9584 -35.9553 -35.9553 -1.0041 -1.0041 0.3744 0.3744 0.6790 0.6790 2.0237 2.0237 2.4092 2.4092 3.4297 3.4297 4.5846 4.5846 5.5895 5.5895 5.6475 5.6475 7.3310 7.3310 9.3482 9.3482 10.5384 10.5384 12.7563 12.7563 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.4949-0.5249 ( 3469 PWs) bands (ev): -69.3080 -69.3080 -69.3078 -69.3078 -36.2513 -36.2513 -36.2500 -36.2500 -35.9673 -35.9673 -35.9659 -35.9659 -35.9587 -35.9587 -35.9573 -35.9573 -0.9545 -0.9545 -0.4255 -0.4255 1.0453 1.0453 2.0378 2.0378 2.8057 2.8057 3.6952 3.6952 5.0345 5.0345 5.5149 5.5149 5.5833 5.5833 7.7075 7.7075 9.5394 9.5394 10.1475 10.1475 11.6057 11.6057 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.4949-0.3499 ( 3454 PWs) bands (ev): -69.3080 -69.3080 -69.3078 -69.3078 -36.2509 -36.2509 -36.2501 -36.2501 -35.9650 -35.9650 -35.9643 -35.9643 -35.9603 -35.9603 -35.9595 -35.9595 -1.3351 -1.3351 -0.8721 -0.8721 1.8781 1.8781 2.1049 2.1049 3.3930 3.3930 3.9596 3.9596 5.2847 5.2847 5.4036 5.4036 5.4584 5.4584 8.1035 8.1035 8.7094 8.7094 10.0643 10.0643 11.0105 11.0105 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1429 0.2474-0.1750 ( 3468 PWs) bands (ev): -69.3087 -69.3087 -69.3071 -69.3071 -36.2544 -36.2544 -36.2463 -36.2463 -35.9683 -35.9683 -35.9645 -35.9645 -35.9599 -35.9599 -35.9561 -35.9561 -2.9770 -2.9770 1.5617 1.5617 2.2627 2.2627 2.5172 2.5172 3.3132 3.3132 3.6039 3.6039 4.9019 4.9019 5.3624 5.3624 5.4279 5.4279 8.0859 8.0859 9.8433 9.8433 9.9022 9.9022 11.1248 11.1248 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1429 0.2474-0.0000 ( 3465 PWs) bands (ev): -69.3088 -69.3088 -69.3070 -69.3070 -36.2548 -36.2548 -36.2458 -36.2458 -35.9679 -35.9679 -35.9658 -35.9658 -35.9586 -35.9586 -35.9565 -35.9565 -3.1805 -3.1805 1.8545 1.8545 2.3922 2.3922 2.5736 2.5736 3.0836 3.0836 4.0405 4.0405 5.0852 5.0852 5.2057 5.2057 5.2989 5.2989 8.8011 8.8011 9.2196 9.2196 10.2533 10.2533 10.9235 10.9235 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1429 0.2474 0.3499 ( 3471 PWs) bands (ev): -69.3085 -69.3085 -69.3073 -69.3073 -36.2533 -36.2533 -36.2477 -36.2477 -35.9681 -35.9681 -35.9625 -35.9625 -35.9621 -35.9621 -35.9563 -35.9563 -2.3770 -2.3770 0.9525 0.9525 1.9323 1.9323 1.9792 1.9792 3.0274 3.0274 3.7750 3.7750 4.9628 4.9628 5.4563 5.4563 5.5269 5.5269 7.7882 7.7882 9.4850 9.4850 9.8802 9.8802 11.7639 11.7639 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1429 0.2474-0.6999 ( 3454 PWs) bands (ev): -69.3081 -69.3081 -69.3077 -69.3077 -36.2516 -36.2516 -36.2496 -36.2496 -35.9670 -35.9670 -35.9650 -35.9650 -35.9596 -35.9596 -35.9575 -35.9575 -1.4177 -1.4177 -0.1912 -0.1912 1.5281 1.5281 1.7665 1.7665 2.9788 2.9788 3.8399 3.8399 5.2073 5.2073 5.3944 5.3944 5.5752 5.5752 7.9655 7.9655 9.0138 9.0138 10.3799 10.3799 11.2918 11.2918 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1429 0.4124-0.2333 ( 3475 PWs) bands (ev): -69.3083 -69.3083 -69.3075 -69.3075 -36.2525 -36.2525 -36.2484 -36.2484 -35.9668 -35.9668 -35.9626 -35.9626 -35.9620 -35.9620 -35.9578 -35.9578 -2.1068 -2.1068 0.0887 0.0887 1.9514 1.9514 2.2118 2.2118 3.5488 3.5488 3.6488 3.6488 5.1488 5.1488 5.4195 5.4195 5.4936 5.4936 7.9271 7.9271 9.2025 9.2025 9.9637 9.9637 10.9148 10.9148 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1429 0.4124-0.0583 ( 3462 PWs) bands (ev): -69.3085 -69.3085 -69.3073 -69.3073 -36.2531 -36.2531 -36.2477 -36.2477 -35.9669 -35.9669 -35.9631 -35.9631 -35.9614 -35.9614 -35.9575 -35.9575 -2.4338 -2.4338 0.5553 0.5553 2.0443 2.0443 2.1796 2.1796 3.2186 3.2186 4.1410 4.1410 5.2639 5.2639 5.3164 5.3164 5.4105 5.4105 8.4920 8.4920 8.5267 8.5267 10.1825 10.1825 11.3090 11.3090 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1429 0.4124 0.1166 ( 3471 PWs) bands (ev): -69.3085 -69.3085 -69.3073 -69.3073 -36.2533 -36.2533 -36.2477 -36.2477 -35.9681 -35.9681 -35.9625 -35.9625 -35.9621 -35.9621 -35.9563 -35.9563 -2.3770 -2.3770 0.9525 0.9525 1.9323 1.9323 1.9792 1.9792 3.0274 3.0274 3.7750 3.7750 4.9628 4.9628 5.4563 5.4563 5.5269 5.5269 7.7882 7.7882 9.4850 9.4850 9.8802 9.8802 11.7639 11.7639 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1429 0.4124 0.2916 ( 3456 PWs) bands (ev): -69.3084 -69.3084 -69.3074 -69.3074 -36.2529 -36.2529 -36.2483 -36.2483 -35.9689 -35.9689 -35.9641 -35.9641 -35.9603 -35.9603 -35.9555 -35.9555 -1.9484 -1.9484 0.8302 0.8302 1.4540 1.4540 2.1734 2.1734 2.7552 2.7552 3.3662 3.3662 4.6809 4.6809 5.5534 5.5534 5.6088 5.6088 7.4107 7.4107 9.4792 9.4792 10.2801 10.2801 12.2302 12.2302 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1429 0.4124-0.7582 ( 3441 PWs) bands (ev): -69.3082 -69.3082 -69.3076 -69.3076 -36.2520 -36.2520 -36.2492 -36.2492 -35.9686 -35.9686 -35.9657 -35.9657 -35.9587 -35.9587 -35.9559 -35.9559 -1.2178 -1.2178 0.4589 0.4589 0.9042 0.9042 1.5575 1.5575 2.7534 2.7534 3.5680 3.5680 4.8261 4.8261 5.5324 5.5324 5.6375 5.6375 7.5597 7.5597 9.5923 9.5923 9.9600 9.9600 12.0519 12.0519 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1429 0.4124-0.5832 ( 3457 PWs) bands (ev): -69.3079 -69.3079 -69.3078 -69.3078 -36.2509 -36.2509 -36.2504 -36.2504 -35.9672 -35.9672 -35.9667 -35.9667 -35.9578 -35.9578 -35.9574 -35.9574 -0.4989 -0.4989 -0.4275 -0.4275 0.8076 0.8076 1.4368 1.4368 2.8205 2.8205 3.7702 3.7702 5.1636 5.1636 5.4013 5.4013 5.6293 5.6293 7.9781 7.9781 9.2545 9.2545 10.3232 10.3232 11.0150 11.0150 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1429 0.4124-0.4082 ( 3454 PWs) bands (ev): -69.3081 -69.3081 -69.3077 -69.3077 -36.2516 -36.2516 -36.2496 -36.2496 -35.9670 -35.9670 -35.9650 -35.9650 -35.9596 -35.9596 -35.9575 -35.9575 -1.4177 -1.4177 -0.1912 -0.1912 1.5281 1.5281 1.7665 1.7665 2.9788 2.9788 3.8399 3.8399 5.2073 5.2073 5.3944 5.3944 5.5752 5.5752 7.9655 7.9655 9.0138 9.0138 10.3799 10.3799 11.2918 11.2918 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1429-0.5774 0.1166 ( 3454 PWs) bands (ev): -69.3080 -69.3080 -69.3078 -69.3078 -36.2509 -36.2509 -36.2501 -36.2501 -35.9650 -35.9650 -35.9643 -35.9643 -35.9603 -35.9603 -35.9595 -35.9595 -1.3351 -1.3351 -0.8721 -0.8721 1.8781 1.8781 2.1049 2.1049 3.3930 3.3930 3.9596 3.9596 5.2847 5.2847 5.4036 5.4036 5.4584 5.4584 8.1035 8.1035 8.7094 8.7094 10.0643 10.0643 11.0105 11.0105 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1429-0.5774 0.4666 ( 3454 PWs) bands (ev): -69.3081 -69.3081 -69.3077 -69.3077 -36.2516 -36.2516 -36.2496 -36.2496 -35.9670 -35.9670 -35.9650 -35.9650 -35.9596 -35.9596 -35.9575 -35.9575 -1.4177 -1.4177 -0.1912 -0.1912 1.5281 1.5281 1.7665 1.7665 2.9788 2.9788 3.8399 3.8399 5.2073 5.2073 5.3944 5.3944 5.5752 5.5752 7.9655 7.9655 9.0138 9.0138 10.3799 10.3799 11.2918 11.2918 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1429-0.5774 0.6415 ( 3441 PWs) bands (ev): -69.3082 -69.3082 -69.3076 -69.3076 -36.2520 -36.2520 -36.2492 -36.2492 -35.9686 -35.9686 -35.9657 -35.9657 -35.9587 -35.9587 -35.9559 -35.9559 -1.2178 -1.2178 0.4589 0.4589 0.9042 0.9042 1.5575 1.5575 2.7534 2.7534 3.5680 3.5680 4.8261 4.8261 5.5324 5.5324 5.6375 5.6375 7.5597 7.5597 9.5923 9.5923 9.9600 9.9600 12.0519 12.0519 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1429-0.5774-0.4082 ( 3454 PWs) bands (ev): -69.3082 -69.3082 -69.3075 -69.3075 -36.2522 -36.2522 -36.2492 -36.2492 -35.9692 -35.9692 -35.9660 -35.9660 -35.9584 -35.9584 -35.9553 -35.9553 -1.0041 -1.0041 0.3744 0.3744 0.6790 0.6790 2.0237 2.0237 2.4092 2.4092 3.4297 3.4297 4.5846 4.5846 5.5895 5.5895 5.6475 5.6475 7.3310 7.3310 9.3482 9.3482 10.5384 10.5384 12.7563 12.7563 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2857-0.6598 0.0583 ( 3469 PWs) bands (ev): -69.3080 -69.3080 -69.3078 -69.3078 -36.2513 -36.2513 -36.2500 -36.2500 -35.9673 -35.9673 -35.9659 -35.9659 -35.9587 -35.9587 -35.9573 -35.9573 -0.9545 -0.9545 -0.4255 -0.4255 1.0453 1.0453 2.0378 2.0378 2.8057 2.8057 3.6952 3.6952 5.0345 5.0345 5.5149 5.5149 5.5833 5.5833 7.7075 7.7075 9.5394 9.5394 10.1475 10.1475 11.6057 11.6057 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2857-0.6598 0.2333 ( 3454 PWs) bands (ev): -69.3081 -69.3081 -69.3077 -69.3077 -36.2516 -36.2516 -36.2496 -36.2496 -35.9670 -35.9670 -35.9650 -35.9650 -35.9596 -35.9596 -35.9575 -35.9575 -1.4177 -1.4177 -0.1912 -0.1912 1.5281 1.5281 1.7665 1.7665 2.9788 2.9788 3.8399 3.8399 5.2073 5.2073 5.3944 5.3944 5.5752 5.5752 7.9655 7.9655 9.0138 9.0138 10.3799 10.3799 11.2918 11.2918 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2857-0.6598 0.4082 ( 3456 PWs) bands (ev): -69.3081 -69.3081 -69.3077 -69.3077 -36.2516 -36.2516 -36.2494 -36.2494 -35.9668 -35.9668 -35.9646 -35.9646 -35.9600 -35.9600 -35.9577 -35.9577 -1.5874 -1.5874 0.0312 0.0312 1.2219 1.2219 2.0517 2.0517 2.9247 2.9247 4.0285 4.0285 5.2681 5.2681 5.3955 5.3955 5.5107 5.5107 8.0596 8.0596 8.8172 8.8172 11.0104 11.0104 11.2124 11.2124 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2857-0.6598-0.2916 ( 3457 PWs) bands (ev): -69.3079 -69.3079 -69.3078 -69.3078 -36.2509 -36.2509 -36.2504 -36.2504 -35.9672 -35.9672 -35.9667 -35.9667 -35.9578 -35.9578 -35.9574 -35.9574 -0.4989 -0.4989 -0.4275 -0.4275 0.8076 0.8076 1.4368 1.4368 2.8205 2.8205 3.7702 3.7702 5.1636 5.1636 5.4013 5.4013 5.6293 5.6293 7.9781 7.9781 9.2545 9.2545 10.3232 10.3232 11.0150 11.0150 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 the Fermi energy is 6.8191 ev ! total energy = -321.83062320 Ry Harris-Foulkes estimate = -321.83062320 Ry estimated scf accuracy < 1.3E-10 Ry The total energy is the sum of the following terms: one-electron contribution = -209.09970815 Ry hartree contribution = 112.93981343 Ry xc contribution = -70.26677818 Ry ewald contribution = -155.40395029 Ry smearing contrib. (-TS) = -0.00000000 Ry convergence has been achieved in 9 iterations Writing output data file Mg2FeH6.save init_run : 1.44s CPU 1.54s WALL ( 1 calls) electrons : 31.60s CPU 32.32s WALL ( 1 calls) Called by init_run: wfcinit : 1.18s CPU 1.22s WALL ( 1 calls) potinit : 0.02s CPU 0.02s WALL ( 1 calls) Called by electrons: c_bands : 26.56s CPU 27.18s WALL ( 9 calls) sum_band : 4.66s CPU 4.73s WALL ( 9 calls) v_of_rho : 0.04s CPU 0.04s WALL ( 10 calls) v_h : 0.00s CPU 0.00s WALL ( 10 calls) v_xc : 0.04s CPU 0.04s WALL ( 10 calls) newd : 0.30s CPU 0.31s WALL ( 10 calls) mix_rho : 0.02s CPU 0.03s WALL ( 9 calls) Called by c_bands: init_us_2 : 0.05s CPU 0.06s WALL ( 836 calls) cegterg : 25.96s CPU 26.34s WALL ( 396 calls) Called by sum_band: sum_band:bec : 0.50s CPU 0.49s WALL ( 396 calls) addusdens : 0.20s CPU 0.21s WALL ( 9 calls) Called by *egterg: h_psi : 19.26s CPU 19.70s WALL ( 1509 calls) s_psi : 0.41s CPU 0.39s WALL ( 1509 calls) g_psi : 0.04s CPU 0.03s WALL ( 1069 calls) cdiaghg : 5.62s CPU 5.60s WALL ( 1465 calls) cegterg:over : 0.59s CPU 0.54s WALL ( 1069 calls) cegterg:upda : 0.40s CPU 0.43s WALL ( 1069 calls) cegterg:last : 0.16s CPU 0.20s WALL ( 396 calls) cdiaghg:chol : 0.28s CPU 0.32s WALL ( 1465 calls) cdiaghg:inve : 0.14s CPU 0.14s WALL ( 1465 calls) cdiaghg:para : 0.38s CPU 0.34s WALL ( 2930 calls) Called by h_psi: h_psi:vloc : 18.23s CPU 18.56s WALL ( 1509 calls) h_psi:vnl : 1.00s CPU 1.11s WALL ( 1509 calls) add_vuspsi : 0.44s CPU 0.50s WALL ( 1509 calls) General routines calbec : 0.76s CPU 0.79s WALL ( 1905 calls) fft : 0.08s CPU 0.09s WALL ( 294 calls) ffts : 0.02s CPU 0.02s WALL ( 76 calls) fftw : 20.50s CPU 20.87s WALL ( 205328 calls) interpolate : 0.05s CPU 0.04s WALL ( 76 calls) Parallel routines fft_scatter : 6.60s CPU 6.76s WALL ( 205698 calls) PWSCF : 35.74s CPU 38.44s WALL This run was terminated on: 18: 9: 2 5Jan2017 =------------------------------------------------------------------------------= JOB DONE. =------------------------------------------------------------------------------=