Program PWSCF v.5.3.0 (svn rev. 11974) starts on 5Jan2017 at 20:43: 5 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 Mo.rel-pbe-spn-rrkjus_psl.1.0.0.UPF: wavefunction(s) 4S 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 22 13 4 1852 883 140 Max 23 14 5 1871 904 151 Sum 805 499 151 66929 32107 5255 bravais-lattice index = 14 lattice parameter (alat) = 5.5006 a.u. unit-cell volume = 522.4193 (a.u.)^3 number of atoms/cell = 8 number of atomic types = 3 number of electrons = 68.00 number of Kohn-Sham states= 82 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)= 5.500633 celldm(2)= 1.000000 celldm(3)= 3.624520 celldm(4)= 0.000000 celldm(5)= 0.000000 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) = ( 0.000000 0.000000 3.624520 ) reciprocal axes: (cart. coord. in units 2 pi/alat) b(1) = ( 1.000000 0.577350 -0.000000 ) b(2) = ( 0.000000 1.154701 -0.000000 ) b(3) = ( 0.000000 0.000000 0.275899 ) PseudoPot. # 1 for Mo read from file: /users/gautes/Pseudo/Mo.rel-pbe-spn-rrkjus_psl.1.0.0.UPF MD5 check sum: 20113fa3d0a6ce27e798500ceb8a7ae4 Pseudo is Ultrasoft + core correction, Zval = 14.0 Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9656 Using radial grid of 1229 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 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 PseudoPot. # 3 for N read from file: /users/gautes/Pseudo/N.rel-pbe-n-rrkjus_psl.1.0.0.UPF MD5 check sum: e87e56825df8daeb07642eb4d268bcfd Pseudo is Ultrasoft + core correction, Zval = 5.0 Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9656 Using radial grid of 1085 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 Mo 14.00 95.94000 Mo( 1.00) Mg 10.00 24.30500 Mg( 1.00) N 5.00 14.00670 N( 1.00) 12 Sym. Ops., with inversion, found (note: 12 additional sym.ops. were found but ignored their fractional translations are incommensurate with FFT grid) 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 ) ( 0 0 -1 ) cart. s( 2) = ( 1.0000000 -0.0000000 -0.0000000 ) ( 0.0000000 -1.0000000 -0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) isym = 3 120 deg rotation - cryst. axis [0,0,1] cryst. s( 3) = ( 0 1 0 ) ( -1 -1 0 ) ( 0 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) = ( -1 -1 0 ) ( 1 0 0 ) ( 0 0 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) = ( -1 -1 0 ) ( 0 1 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) = ( 0 1 0 ) ( 1 0 0 ) ( 0 0 -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 ) ( 0 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) = ( 0 -1 0 ) ( 1 1 0 ) ( 0 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) = ( 1 1 0 ) ( -1 0 0 ) ( 0 0 -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) = ( 1 1 0 ) ( 0 -1 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) = ( 0 -1 0 ) ( -1 0 0 ) ( 0 0 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= 25 Fermi-Dirac smearing, width (Ry)= 0.0010 cart. coord. in units 2pi/alat k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0052083 k( 2) = ( 0.0000000 0.0000000 0.0919662), wk = 0.0104167 k( 3) = ( 0.0000000 0.1443376 -0.0000000), wk = 0.0312500 k( 4) = ( 0.0000000 0.1443376 0.0919662), wk = 0.0312500 k( 5) = ( 0.0000000 0.2886751 -0.0000000), wk = 0.0312500 k( 6) = ( 0.0000000 0.2886751 0.0919662), wk = 0.0312500 k( 7) = ( 0.0000000 0.4330127 -0.0000000), wk = 0.0312500 k( 8) = ( 0.0000000 0.4330127 0.0919662), wk = 0.0312500 k( 9) = ( 0.0000000 -0.5773503 0.0000000), wk = 0.0156250 k( 10) = ( 0.0000000 -0.5773503 0.0919662), wk = 0.0312500 k( 11) = ( 0.1250000 0.2165064 -0.0000000), wk = 0.0312500 k( 12) = ( 0.1250000 0.2165064 0.0919662), wk = 0.0625000 k( 13) = ( 0.1250000 0.3608439 -0.0000000), wk = 0.0625000 k( 14) = ( 0.1250000 0.3608439 0.0919662), wk = 0.0625000 k( 15) = ( 0.1250000 0.5051815 -0.0000000), wk = 0.0625000 k( 16) = ( 0.1250000 0.5051815 0.0919662), wk = 0.0625000 k( 17) = ( 0.2500000 0.4330127 -0.0000000), wk = 0.0312500 k( 18) = ( 0.2500000 0.4330127 0.0919662), wk = 0.0625000 k( 19) = ( 0.2500000 0.5773503 -0.0000000), wk = 0.0312500 k( 20) = ( 0.2500000 0.5773503 0.0919662), wk = 0.0625000 k( 21) = ( 0.0000000 0.1443376 -0.0919662), wk = 0.0312500 k( 22) = ( 0.0000000 0.2886751 -0.0919662), wk = 0.0312500 k( 23) = ( 0.0000000 0.4330127 -0.0919662), wk = 0.0312500 k( 24) = ( -0.1250000 0.3608439 -0.0919662), wk = 0.0625000 k( 25) = ( -0.1250000 0.5051815 -0.0919662), wk = 0.0625000 cryst. coord. k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0052083 k( 2) = ( 0.0000000 0.0000000 0.3333333), wk = 0.0104167 k( 3) = ( 0.0000000 0.1250000 0.0000000), wk = 0.0312500 k( 4) = ( 0.0000000 0.1250000 0.3333333), wk = 0.0312500 k( 5) = ( 0.0000000 0.2500000 0.0000000), wk = 0.0312500 k( 6) = ( 0.0000000 0.2500000 0.3333333), wk = 0.0312500 k( 7) = ( 0.0000000 0.3750000 -0.0000000), wk = 0.0312500 k( 8) = ( 0.0000000 0.3750000 0.3333333), wk = 0.0312500 k( 9) = ( 0.0000000 -0.5000000 -0.0000000), wk = 0.0156250 k( 10) = ( 0.0000000 -0.5000000 0.3333333), wk = 0.0312500 k( 11) = ( 0.1250000 0.1250000 -0.0000000), wk = 0.0312500 k( 12) = ( 0.1250000 0.1250000 0.3333333), wk = 0.0625000 k( 13) = ( 0.1250000 0.2500000 -0.0000000), wk = 0.0625000 k( 14) = ( 0.1250000 0.2500000 0.3333333), wk = 0.0625000 k( 15) = ( 0.1250000 0.3750000 -0.0000000), wk = 0.0625000 k( 16) = ( 0.1250000 0.3750000 0.3333333), wk = 0.0625000 k( 17) = ( 0.2500000 0.2500000 -0.0000000), wk = 0.0312500 k( 18) = ( 0.2500000 0.2500000 0.3333333), wk = 0.0625000 k( 19) = ( 0.2500000 0.3750000 -0.0000000), wk = 0.0312500 k( 20) = ( 0.2500000 0.3750000 0.3333333), wk = 0.0625000 k( 21) = ( 0.0000000 0.1250000 -0.3333333), wk = 0.0312500 k( 22) = ( 0.0000000 0.2500000 -0.3333333), wk = 0.0312500 k( 23) = ( 0.0000000 0.3750000 -0.3333333), wk = 0.0312500 k( 24) = ( -0.1250000 0.3750000 -0.3333333), wk = 0.0625000 k( 25) = ( -0.1250000 0.5000000 -0.3333333), wk = 0.0625000 Dense grid: 66929 G-vectors FFT dimensions: ( 36, 36, 125) Smooth grid: 32107 G-vectors FFT dimensions: ( 27, 27, 100) Largest allocated arrays est. size (Mb) dimensions Kohn-Sham Wavefunctions 0.29 Mb ( 232, 82) NL pseudopotentials 0.27 Mb ( 116, 152) Each V/rho on FFT grid 0.08 Mb ( 5184) Each G-vector array 0.01 Mb ( 1854) G-vector shells 0.01 Mb ( 938) Largest temporary arrays est. size (Mb) dimensions Auxiliary wavefunctions 1.16 Mb ( 232, 328) Each subspace H/S matrix 0.10 Mb ( 82, 82) Each matrix 0.38 Mb ( 152, 2, 82) Arrays for rho mixing 0.63 Mb ( 5184, 8) Check: negative/imaginary core charge= -0.000015 0.000000 Initial potential from superposition of free atoms starting charge 67.99633, renormalised to 68.00000 Starting wfc are 92 randomized atomic wfcs total cpu time spent up to now is 3.1 secs per-process dynamical memory: 32.0 Mb Self-consistent Calculation iteration # 1 ecut= 59.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.00E-02, avg # of iterations = 2.2 total cpu time spent up to now is 6.7 secs total energy = -613.70125309 Ry Harris-Foulkes estimate = -615.42853524 Ry estimated scf accuracy < 2.26437638 Ry iteration # 2 ecut= 59.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.33E-03, avg # of iterations = 3.8 total cpu time spent up to now is 11.4 secs total energy = -613.18153235 Ry Harris-Foulkes estimate = -616.29264203 Ry estimated scf accuracy < 8.37797991 Ry iteration # 3 ecut= 59.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.33E-03, avg # of iterations = 3.0 total cpu time spent up to now is 15.5 secs total energy = -614.78549152 Ry Harris-Foulkes estimate = -615.04051739 Ry estimated scf accuracy < 0.72964612 Ry iteration # 4 ecut= 59.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.07E-03, avg # of iterations = 2.3 total cpu time spent up to now is 19.0 secs total energy = -614.86724464 Ry Harris-Foulkes estimate = -614.87929572 Ry estimated scf accuracy < 0.03551664 Ry iteration # 5 ecut= 59.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 5.22E-05, avg # of iterations = 3.5 total cpu time spent up to now is 23.2 secs total energy = -614.87412539 Ry Harris-Foulkes estimate = -614.87422546 Ry estimated scf accuracy < 0.00053769 Ry iteration # 6 ecut= 59.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 7.91E-07, avg # of iterations = 4.8 total cpu time spent up to now is 29.0 secs total energy = -614.87408432 Ry Harris-Foulkes estimate = -614.87442534 Ry estimated scf accuracy < 0.00091975 Ry iteration # 7 ecut= 59.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 7.91E-07, avg # of iterations = 2.8 total cpu time spent up to now is 32.6 secs total energy = -614.87421881 Ry Harris-Foulkes estimate = -614.87422531 Ry estimated scf accuracy < 0.00001352 Ry iteration # 8 ecut= 59.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.99E-08, avg # of iterations = 3.3 total cpu time spent up to now is 36.8 secs total energy = -614.87422166 Ry Harris-Foulkes estimate = -614.87422810 Ry estimated scf accuracy < 0.00002907 Ry iteration # 9 ecut= 59.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.99E-08, avg # of iterations = 3.1 total cpu time spent up to now is 40.3 secs total energy = -614.87422472 Ry Harris-Foulkes estimate = -614.87422478 Ry estimated scf accuracy < 0.00000017 Ry iteration # 10 ecut= 59.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.50E-10, avg # of iterations = 3.2 total cpu time spent up to now is 44.4 secs total energy = -614.87422477 Ry Harris-Foulkes estimate = -614.87422478 Ry estimated scf accuracy < 0.00000001 Ry iteration # 11 ecut= 59.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.61E-11, avg # of iterations = 2.6 total cpu time spent up to now is 48.2 secs End of self-consistent calculation k = 0.0000 0.0000 0.0000 ( 4057 PWs) bands (ev): -59.4456 -59.4456 -59.4454 -59.4454 -45.6791 -45.6791 -45.6788 -45.6788 -26.3714 -26.3714 -26.3710 -26.3710 -26.0894 -26.0894 -26.0887 -26.0887 -26.0771 -26.0771 -26.0768 -26.0768 -21.3123 -21.3123 -21.3109 -21.3109 -18.9446 -18.9446 -18.9422 -18.9422 -18.6239 -18.6239 -18.6238 -18.6238 -0.9423 -0.9423 -0.5308 -0.5308 0.9970 0.9970 1.7663 1.7663 7.3864 7.3864 9.0171 9.0171 11.0416 11.0416 11.0839 11.0839 11.1032 11.1032 11.1478 11.1478 11.5256 11.5256 12.7287 12.7287 12.7696 12.7696 12.8363 12.8363 12.8784 12.8784 14.6520 14.6520 15.8234 15.8234 17.2335 17.2335 18.7684 18.7684 18.8101 18.8101 18.8277 18.8277 18.8761 18.8761 19.0623 19.0623 19.1262 19.1262 19.3150 19.3150 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 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.8634 0.8634 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.0000 0.0920 ( 4009 PWs) bands (ev): -59.4456 -59.4456 -59.4453 -59.4453 -45.6787 -45.6787 -45.6786 -45.6786 -26.3713 -26.3713 -26.3710 -26.3710 -26.0892 -26.0892 -26.0888 -26.0888 -26.0770 -26.0770 -26.0767 -26.0767 -21.3119 -21.3119 -21.3113 -21.3113 -18.9439 -18.9439 -18.9427 -18.9427 -18.6238 -18.6238 -18.6238 -18.6238 -0.8596 -0.8596 -0.6598 -0.6598 1.2071 1.2071 1.5848 1.5848 7.7060 7.7060 8.4720 8.4720 11.0518 11.0518 11.0730 11.0730 11.1143 11.1143 11.1364 11.1364 12.2746 12.2746 12.7556 12.7556 12.7970 12.7970 12.8101 12.8101 12.8514 12.8514 13.6540 13.6540 16.5028 16.5028 17.0696 17.0696 18.7749 18.7749 18.7943 18.7943 18.8354 18.8354 18.8572 18.8572 19.1320 19.1320 19.1971 19.1971 19.2559 19.2559 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 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.1443-0.0000 ( 4005 PWs) bands (ev): -59.4445 -59.4445 -59.4442 -59.4442 -45.6610 -45.6610 -45.6609 -45.6609 -26.3749 -26.3749 -26.3745 -26.3745 -26.0911 -26.0911 -26.0907 -26.0907 -26.0828 -26.0828 -26.0825 -26.0825 -21.3472 -21.3472 -21.3461 -21.3461 -18.9685 -18.9685 -18.9665 -18.9665 -18.7128 -18.7128 -18.7128 -18.7128 -0.6654 -0.6654 -0.2712 -0.2712 1.0412 1.0412 1.7231 1.7231 7.6501 7.6501 9.2255 9.2255 10.7015 10.7015 10.7552 10.7552 10.9417 10.9417 11.3849 11.3849 11.4344 11.4344 12.1923 12.1923 12.3928 12.3928 12.4920 12.4920 13.2524 13.2524 14.7272 14.7272 15.8401 15.8401 16.3166 16.3166 18.4593 18.4593 18.5821 18.5821 18.7952 18.7952 18.9258 18.9258 19.1752 19.1752 19.3034 19.3034 19.3504 19.3504 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 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.1443 0.0920 ( 4011 PWs) bands (ev): -59.4445 -59.4445 -59.4442 -59.4442 -45.6610 -45.6610 -45.6610 -45.6610 -26.3749 -26.3749 -26.3746 -26.3746 -26.0911 -26.0911 -26.0907 -26.0907 -26.0828 -26.0828 -26.0825 -26.0825 -21.3469 -21.3469 -21.3464 -21.3464 -18.9680 -18.9680 -18.9670 -18.9670 -18.7128 -18.7128 -18.7128 -18.7128 -0.5871 -0.5871 -0.3963 -0.3963 1.2326 1.2326 1.5667 1.5667 7.9424 7.9424 8.6675 8.6675 10.7039 10.7039 10.7306 10.7306 11.3960 11.3960 11.4201 11.4201 11.5304 11.5304 12.0777 12.0777 12.4180 12.4180 12.4676 12.4676 13.4042 13.4042 14.0661 14.0661 16.1499 16.1499 16.3055 16.3055 18.5359 18.5359 18.5785 18.5785 18.9438 18.9438 18.9848 18.9848 19.1017 19.1017 19.2909 19.2909 19.3372 19.3372 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 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.2887-0.0000 ( 3998 PWs) bands (ev): -59.4419 -59.4419 -59.4416 -59.4416 -45.6180 -45.6180 -45.6178 -45.6178 -26.3842 -26.3842 -26.3839 -26.3839 -26.1044 -26.1044 -26.1042 -26.1042 -26.0873 -26.0873 -26.0869 -26.0869 -21.4449 -21.4449 -21.4446 -21.4446 -19.0877 -19.0877 -19.0871 -19.0871 -18.8394 -18.8394 -18.8390 -18.8390 0.0191 0.0191 0.3450 0.3450 1.1413 1.1413 1.6084 1.6084 8.0431 8.0431 9.1839 9.1839 10.2206 10.2206 10.3688 10.3688 10.7927 10.7927 11.2532 11.2532 11.6935 11.6935 11.7807 11.7807 12.1640 12.1640 12.2367 12.2367 13.3174 13.3174 14.2893 14.2893 14.8244 14.8244 15.2430 15.2430 18.1250 18.1250 18.6600 18.6600 18.7312 18.7312 18.8770 18.8770 19.4558 19.4558 19.6289 19.6289 20.2656 20.2656 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 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.2887 0.0920 ( 3982 PWs) bands (ev): -59.4418 -59.4418 -59.4416 -59.4416 -45.6178 -45.6178 -45.6178 -45.6178 -26.3842 -26.3842 -26.3839 -26.3839 -26.1044 -26.1044 -26.1041 -26.1041 -26.0872 -26.0872 -26.0869 -26.0869 -21.4448 -21.4448 -21.4446 -21.4446 -19.0875 -19.0875 -19.0872 -19.0872 -18.8393 -18.8393 -18.8391 -18.8391 0.0819 0.0819 0.2378 0.2378 1.2822 1.2822 1.5087 1.5087 8.2528 8.2528 8.7812 8.7812 10.3119 10.3119 10.3874 10.3874 10.9874 10.9874 11.2172 11.2172 11.7128 11.7128 11.7560 11.7560 12.1851 12.1851 12.2210 12.2210 13.4673 13.4673 13.9390 13.9390 14.9521 14.9521 15.1501 15.1501 18.3601 18.3601 18.6533 18.6533 18.7160 18.7160 18.8212 18.8212 19.4740 19.4740 19.5716 19.5716 20.3028 20.3028 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 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.4330-0.0000 ( 3982 PWs) bands (ev): -59.4392 -59.4392 -59.4389 -59.4389 -45.5746 -45.5746 -45.5743 -45.5743 -26.3946 -26.3946 -26.3943 -26.3943 -26.1205 -26.1205 -26.1201 -26.1201 -26.0878 -26.0878 -26.0875 -26.0875 -21.5623 -21.5623 -21.5619 -21.5619 -19.2661 -19.2661 -19.2657 -19.2657 -18.8708 -18.8708 -18.8705 -18.8705 0.7423 0.7423 0.9357 0.9357 1.2418 1.2418 1.4667 1.4667 8.1770 8.1770 8.9563 8.9563 9.8431 9.8431 10.1481 10.1481 10.4677 10.4677 11.0065 11.0065 11.1358 11.1358 11.2148 11.2148 12.9619 12.9619 13.0783 13.0783 13.0974 13.0974 13.7014 13.7014 14.3354 14.3354 14.9370 14.9370 18.5796 18.5796 18.6425 18.6425 18.7433 18.7433 19.1810 19.1810 19.3281 19.3281 20.2034 20.2034 21.0156 21.0156 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 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.4330 0.0920 ( 3998 PWs) bands (ev): -59.4392 -59.4392 -59.4389 -59.4389 -45.5746 -45.5746 -45.5745 -45.5745 -26.3946 -26.3946 -26.3944 -26.3944 -26.1205 -26.1205 -26.1202 -26.1202 -26.0878 -26.0878 -26.0875 -26.0875 -21.5622 -21.5622 -21.5620 -21.5620 -19.2660 -19.2660 -19.2658 -19.2658 -18.8708 -18.8708 -18.8706 -18.8706 0.7780 0.7780 0.8688 0.8688 1.3164 1.3164 1.4229 1.4229 8.3216 8.3216 8.6872 8.6872 9.9607 9.9607 10.1000 10.1000 10.6428 10.6428 10.9150 10.9150 11.1545 11.1545 11.1940 11.1940 12.9931 12.9931 13.0531 13.0531 13.1799 13.1799 13.4533 13.4533 14.5670 14.5670 14.8384 14.8384 18.6204 18.6204 18.6687 18.6687 18.7430 18.7430 18.9500 18.9500 19.6027 19.6027 19.9728 19.9728 21.0763 21.0763 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 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000-0.5774 0.0000 ( 4014 PWs) bands (ev): -59.4381 -59.4381 -59.4378 -59.4378 -45.5566 -45.5566 -45.5565 -45.5565 -26.3994 -26.3994 -26.3990 -26.3990 -26.1270 -26.1270 -26.1266 -26.1266 -26.0879 -26.0879 -26.0876 -26.0876 -21.6166 -21.6166 -21.6160 -21.6160 -19.3404 -19.3404 -19.3399 -19.3399 -18.8735 -18.8735 -18.8732 -18.8732 1.0717 1.0717 1.1547 1.1547 1.3164 1.3164 1.3651 1.3651 8.3947 8.3947 9.0012 9.0012 9.6543 9.6543 9.7901 9.7901 10.1098 10.1098 10.7005 10.7005 10.9315 10.9315 11.0077 11.0077 13.0370 13.0370 13.2868 13.2868 13.4303 13.4303 13.4427 13.4427 14.7512 14.7512 15.3234 15.3234 18.6809 18.6809 18.7058 18.7058 18.8408 18.8408 18.9249 18.9249 19.4028 19.4028 20.3606 20.3606 21.2723 21.2723 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 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000-0.5774 0.0920 ( 4018 PWs) bands (ev): -59.4381 -59.4381 -59.4378 -59.4378 -45.5567 -45.5567 -45.5565 -45.5565 -26.3993 -26.3993 -26.3991 -26.3991 -26.1270 -26.1270 -26.1267 -26.1267 -26.0879 -26.0879 -26.0876 -26.0876 -21.6164 -21.6164 -21.6162 -21.6162 -19.3403 -19.3403 -19.3400 -19.3400 -18.8734 -18.8734 -18.8733 -18.8733 1.0890 1.0890 1.1293 1.1293 1.3332 1.3332 1.3564 1.3564 8.5135 8.5135 8.8044 8.8044 9.6797 9.6797 9.7499 9.7499 10.3102 10.3102 10.5894 10.5894 10.9496 10.9496 10.9876 10.9876 13.1214 13.1214 13.2891 13.2891 13.3556 13.3556 13.4104 13.4104 14.9122 14.9122 15.1960 15.1960 18.6885 18.6885 18.7015 18.7015 18.8518 18.8518 18.8982 18.8982 19.5339 19.5339 19.9501 19.9501 21.3449 21.3449 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 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1250 0.2165-0.0000 ( 3993 PWs) bands (ev): -59.4426 -59.4426 -59.4424 -59.4424 -45.6305 -45.6305 -45.6305 -45.6305 -26.3813 -26.3813 -26.3810 -26.3810 -26.0992 -26.0992 -26.0989 -26.0989 -26.0875 -26.0875 -26.0871 -26.0871 -21.4196 -21.4196 -21.4066 -21.4066 -19.0344 -19.0344 -19.0332 -19.0332 -18.8359 -18.8359 -18.8165 -18.8165 -0.1830 -0.1830 0.1689 0.1689 1.1143 1.1143 1.6467 1.6467 8.0003 8.0003 9.3321 9.3321 10.4425 10.4425 10.4748 10.4748 10.5440 10.5440 11.4758 11.4758 11.5378 11.5378 11.8865 11.8865 11.9675 11.9675 11.9975 11.9975 13.6939 13.6939 14.5584 14.5584 15.1936 15.1936 15.4629 15.4629 17.9819 17.9819 18.4479 18.4479 18.7349 18.7349 18.9335 18.9335 18.9910 18.9910 19.6684 19.6684 20.1146 20.1146 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 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1250 0.2165 0.0920 ( 4005 PWs) bands (ev): -59.4426 -59.4426 -59.4424 -59.4424 -45.6306 -45.6306 -45.6306 -45.6306 -26.3813 -26.3813 -26.3810 -26.3810 -26.0992 -26.0992 -26.0989 -26.0989 -26.0875 -26.0875 -26.0872 -26.0872 -21.4196 -21.4196 -21.4066 -21.4066 -19.0342 -19.0342 -19.0334 -19.0334 -18.8359 -18.8359 -18.8165 -18.8165 -0.1149 -0.1149 0.0548 0.0548 1.2714 1.2714 1.5306 1.5306 8.2394 8.2394 8.8486 8.8486 10.3893 10.3893 10.4252 10.4252 11.0905 11.0905 11.4265 11.4265 11.5884 11.5884 11.8018 11.8018 11.9497 11.9497 11.9930 11.9930 13.8059 13.8059 14.2196 14.2196 15.2700 15.2700 15.4108 15.4108 18.1841 18.1841 18.3985 18.3985 18.7752 18.7752 18.8847 18.8847 19.1501 19.1501 19.5047 19.5047 20.1533 20.1533 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 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1250 0.3608-0.0000 ( 3994 PWs) bands (ev): -59.4400 -59.4400 -59.4397 -59.4397 -45.5874 -45.5874 -45.5872 -45.5872 -26.3911 -26.3911 -26.3908 -26.3908 -26.1145 -26.1145 -26.1142 -26.1142 -26.0894 -26.0894 -26.0891 -26.0891 -21.5364 -21.5364 -21.5036 -21.5036 -19.2080 -19.2080 -19.1713 -19.1713 -18.9035 -18.9035 -18.8944 -18.8944 0.5296 0.5296 0.7830 0.7830 1.2191 1.2191 1.5325 1.5325 8.2539 8.2539 9.1550 9.1550 9.9470 9.9470 10.2919 10.2919 10.4835 10.4835 10.8821 10.8821 10.9510 10.9510 11.7310 11.7310 12.4520 12.4520 12.6100 12.6100 13.6984 13.6984 13.9988 13.9988 14.2531 14.2531 14.6789 14.6789 18.1757 18.1757 18.7582 18.7582 18.8478 18.8478 18.9363 18.9363 19.4413 19.4413 19.7488 19.7488 20.8761 20.8761 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 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1250 0.3608 0.0920 ( 3993 PWs) bands (ev): -59.4400 -59.4400 -59.4397 -59.4397 -45.5873 -45.5873 -45.5872 -45.5872 -26.3911 -26.3911 -26.3908 -26.3908 -26.1145 -26.1145 -26.1142 -26.1142 -26.0894 -26.0894 -26.0891 -26.0891 -21.5364 -21.5364 -21.5036 -21.5036 -19.2080 -19.2080 -19.1713 -19.1713 -18.9035 -18.9035 -18.8944 -18.8944 0.5738 0.5738 0.6993 0.6993 1.3204 1.3204 1.4698 1.4698 8.4199 8.4199 8.8402 8.8402 10.0814 10.0814 10.2300 10.2300 10.5548 10.5548 10.6992 10.6992 11.3008 11.3008 11.6475 11.6475 12.4737 12.4737 12.5755 12.5755 13.6720 13.6720 13.7913 13.7913 14.4413 14.4413 14.6341 14.6341 18.3237 18.3237 18.6450 18.6450 18.8155 18.8155 18.8880 18.8880 19.5487 19.5487 19.7017 19.7017 20.9565 20.9565 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 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1250 0.5052-0.0000 ( 4010 PWs) bands (ev): -59.4381 -59.4381 -59.4378 -59.4378 -45.5566 -45.5566 -45.5565 -45.5565 -26.3986 -26.3986 -26.3983 -26.3983 -26.1254 -26.1254 -26.1251 -26.1251 -26.0902 -26.0902 -26.0899 -26.0899 -21.6280 -21.6280 -21.5806 -21.5806 -19.3504 -19.3504 -19.2835 -19.2835 -18.9174 -18.9174 -18.9154 -18.9154 1.0669 1.0669 1.1977 1.1977 1.3163 1.3163 1.4250 1.4250 8.5733 8.5733 9.2674 9.2674 9.4095 9.4095 9.5251 9.5251 9.9340 9.9340 10.8746 10.8746 11.0428 11.0428 11.6782 11.6782 12.6839 12.6839 12.9722 12.9722 13.1160 13.1160 13.6728 13.6728 14.4751 14.4751 14.9093 14.9093 18.2611 18.2611 18.3689 18.3689 19.1592 19.1592 19.5022 19.5022 19.5544 19.5544 20.5034 20.5034 20.9132 20.9132 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 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1250 0.5052 0.0920 ( 3996 PWs) bands (ev): -59.4381 -59.4381 -59.4378 -59.4378 -45.5565 -45.5565 -45.5565 -45.5565 -26.3986 -26.3986 -26.3983 -26.3983 -26.1254 -26.1254 -26.1251 -26.1251 -26.0901 -26.0901 -26.0899 -26.0899 -21.6280 -21.6280 -21.5805 -21.5805 -19.3504 -19.3504 -19.2835 -19.2835 -18.9174 -18.9174 -18.9154 -18.9154 1.0805 1.0805 1.1646 1.1646 1.3553 1.3553 1.4055 1.4055 8.6938 8.6938 8.9996 8.9996 9.4930 9.4930 9.5205 9.5205 10.1116 10.1116 10.4987 10.4987 11.3927 11.3927 11.6449 11.6449 12.7292 12.7292 12.8894 12.8894 13.2174 13.2174 13.4763 13.4763 14.6322 14.6322 14.8456 14.8456 18.2657 18.2657 18.3505 18.3505 19.1366 19.1366 19.3165 19.3165 19.8565 19.8565 20.2629 20.2629 21.0521 21.0521 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 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500 0.4330-0.0000 ( 3979 PWs) bands (ev): -59.4381 -59.4381 -59.4378 -59.4378 -45.5566 -45.5566 -45.5563 -45.5563 -26.3978 -26.3978 -26.3975 -26.3975 -26.1236 -26.1236 -26.1233 -26.1233 -26.0926 -26.0926 -26.0923 -26.0923 -21.6261 -21.6261 -21.5582 -21.5582 -19.3409 -19.3409 -19.2315 -19.2315 -18.9756 -18.9756 -18.9587 -18.9587 1.0682 1.0682 1.2335 1.2335 1.3279 1.3279 1.4750 1.4750 8.7722 8.7722 9.0377 9.0377 9.2829 9.2829 9.5343 9.5343 10.6907 10.6907 10.9377 10.9377 11.0060 11.0060 11.8850 11.8850 12.1456 12.1456 12.2232 12.2232 13.2841 13.2841 13.8601 13.8601 14.3924 14.3924 14.4882 14.4882 18.0733 18.0733 18.2121 18.2121 19.2514 19.2514 19.4340 19.4340 19.9159 19.9159 20.4235 20.4235 20.9704 20.9704 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 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500 0.4330 0.0920 ( 3991 PWs) bands (ev): -59.4381 -59.4381 -59.4378 -59.4378 -45.5565 -45.5565 -45.5565 -45.5565 -26.3978 -26.3978 -26.3975 -26.3975 -26.1236 -26.1236 -26.1233 -26.1233 -26.0927 -26.0927 -26.0924 -26.0924 -21.6261 -21.6261 -21.5582 -21.5582 -19.3410 -19.3410 -19.2315 -19.2315 -18.9757 -18.9757 -18.9587 -18.9587 1.0811 1.0811 1.1903 1.1903 1.3836 1.3836 1.4494 1.4494 8.8851 8.8851 9.0343 9.0343 9.2645 9.2645 9.3669 9.3669 10.6368 10.6368 10.8077 10.8077 11.4293 11.4293 11.8427 11.8427 12.1069 12.1069 12.1704 12.1704 13.3629 13.3629 13.6614 13.6614 14.4401 14.4401 14.5291 14.5291 18.0985 18.0985 18.1807 18.1807 19.2354 19.2354 19.3639 19.3639 20.0754 20.0754 20.3289 20.3289 21.1318 21.1318 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 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500 0.5774-0.0000 ( 3992 PWs) bands (ev): -59.4373 -59.4373 -59.4371 -59.4371 -45.5437 -45.5437 -45.5437 -45.5437 -26.4005 -26.4005 -26.4002 -26.4002 -26.1275 -26.1275 -26.1272 -26.1272 -26.0940 -26.0940 -26.0937 -26.0937 -21.6624 -21.6624 -21.5791 -21.5791 -19.4028 -19.4028 -19.2566 -19.2566 -19.0099 -19.0099 -18.9760 -18.9760 1.2974 1.2974 1.4025 1.4025 1.4247 1.4247 1.4363 1.4363 8.5997 8.5997 8.8543 8.8543 9.5504 9.5504 9.8586 9.8586 10.2503 10.2503 10.8525 10.8525 11.3230 11.3230 11.5447 11.5447 11.8711 11.8711 12.2217 12.2217 12.9569 12.9569 13.5731 13.5731 14.8177 14.8177 15.0460 15.0460 17.3194 17.3194 17.3701 17.3701 20.0759 20.0759 20.2354 20.2354 20.3000 20.3000 20.3615 20.3615 21.1070 21.1070 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 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0113 0.0113 0.0003 0.0003 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500 0.5774 0.0920 ( 3999 PWs) bands (ev): -59.4373 -59.4373 -59.4371 -59.4371 -45.5437 -45.5437 -45.5437 -45.5437 -26.4005 -26.4005 -26.4002 -26.4002 -26.1275 -26.1275 -26.1272 -26.1272 -26.0940 -26.0940 -26.0937 -26.0937 -21.6624 -21.6624 -21.5791 -21.5791 -19.4028 -19.4028 -19.2566 -19.2566 -19.0100 -19.0100 -18.9760 -18.9760 1.2979 1.2979 1.4005 1.4005 1.4245 1.4245 1.4380 1.4380 8.6507 8.6507 8.7748 8.7748 9.6971 9.6971 9.9340 9.9340 10.1427 10.1427 10.4710 10.4710 11.4203 11.4203 11.6748 11.6748 11.9869 11.9869 12.3847 12.3847 12.9459 12.9459 13.3372 13.3372 14.8639 14.8639 15.0181 15.0181 17.3304 17.3304 17.3621 17.3621 20.0326 20.0326 20.1893 20.1893 20.4325 20.4325 20.5332 20.5332 21.0538 21.0538 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 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0051 0.0051 0.0005 0.0005 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.1443-0.0920 ( 4011 PWs) bands (ev): -59.4445 -59.4445 -59.4442 -59.4442 -45.6610 -45.6610 -45.6610 -45.6610 -26.3749 -26.3749 -26.3746 -26.3746 -26.0911 -26.0911 -26.0907 -26.0907 -26.0828 -26.0828 -26.0825 -26.0825 -21.3469 -21.3469 -21.3464 -21.3464 -18.9680 -18.9680 -18.9670 -18.9670 -18.7128 -18.7128 -18.7128 -18.7128 -0.5871 -0.5871 -0.3963 -0.3963 1.2326 1.2326 1.5667 1.5667 7.9424 7.9424 8.6675 8.6675 10.7039 10.7039 10.7306 10.7306 11.3960 11.3960 11.4201 11.4201 11.5304 11.5304 12.0777 12.0777 12.4180 12.4180 12.4676 12.4676 13.4042 13.4042 14.0661 14.0661 16.1499 16.1499 16.3055 16.3055 18.5359 18.5359 18.5785 18.5785 18.9438 18.9438 18.9848 18.9848 19.1017 19.1017 19.2909 19.2909 19.3372 19.3372 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 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.2887-0.0920 ( 3982 PWs) bands (ev): -59.4418 -59.4418 -59.4416 -59.4416 -45.6178 -45.6178 -45.6178 -45.6178 -26.3842 -26.3842 -26.3839 -26.3839 -26.1044 -26.1044 -26.1041 -26.1041 -26.0872 -26.0872 -26.0869 -26.0869 -21.4448 -21.4448 -21.4446 -21.4446 -19.0875 -19.0875 -19.0872 -19.0872 -18.8393 -18.8393 -18.8391 -18.8391 0.0819 0.0819 0.2378 0.2378 1.2822 1.2822 1.5087 1.5087 8.2528 8.2528 8.7812 8.7812 10.3118 10.3118 10.3874 10.3874 10.9874 10.9874 11.2172 11.2172 11.7128 11.7128 11.7560 11.7560 12.1851 12.1851 12.2210 12.2210 13.4673 13.4673 13.9390 13.9390 14.9521 14.9521 15.1501 15.1501 18.3601 18.3601 18.6533 18.6533 18.7160 18.7160 18.8212 18.8212 19.4740 19.4740 19.5716 19.5716 20.3028 20.3028 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 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.4330-0.0920 ( 3998 PWs) bands (ev): -59.4392 -59.4392 -59.4389 -59.4389 -45.5746 -45.5746 -45.5745 -45.5745 -26.3946 -26.3946 -26.3944 -26.3944 -26.1205 -26.1205 -26.1202 -26.1202 -26.0878 -26.0878 -26.0875 -26.0875 -21.5622 -21.5622 -21.5620 -21.5620 -19.2660 -19.2660 -19.2658 -19.2658 -18.8708 -18.8708 -18.8706 -18.8706 0.7780 0.7780 0.8688 0.8688 1.3164 1.3164 1.4229 1.4229 8.3216 8.3216 8.6872 8.6872 9.9607 9.9607 10.1000 10.1000 10.6428 10.6428 10.9150 10.9150 11.1545 11.1545 11.1940 11.1940 12.9931 12.9931 13.0531 13.0531 13.1799 13.1799 13.4533 13.4533 14.5670 14.5670 14.8384 14.8384 18.6204 18.6204 18.6687 18.6687 18.7430 18.7430 18.9500 18.9500 19.6027 19.6027 19.9728 19.9728 21.0763 21.0763 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 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.1250 0.3608-0.0920 ( 3993 PWs) bands (ev): -59.4400 -59.4400 -59.4397 -59.4397 -45.5873 -45.5873 -45.5872 -45.5872 -26.3911 -26.3911 -26.3908 -26.3908 -26.1145 -26.1145 -26.1142 -26.1142 -26.0894 -26.0894 -26.0891 -26.0891 -21.5364 -21.5364 -21.5036 -21.5036 -19.2080 -19.2080 -19.1713 -19.1713 -18.9035 -18.9035 -18.8944 -18.8944 0.5738 0.5738 0.6993 0.6993 1.3204 1.3204 1.4698 1.4698 8.4199 8.4199 8.8402 8.8402 10.0814 10.0814 10.2300 10.2300 10.5548 10.5548 10.6992 10.6992 11.3008 11.3008 11.6475 11.6475 12.4737 12.4737 12.5755 12.5755 13.6720 13.6720 13.7913 13.7913 14.4413 14.4413 14.6341 14.6341 18.3237 18.3237 18.6450 18.6450 18.8155 18.8155 18.8880 18.8880 19.5487 19.5487 19.7017 19.7017 20.9565 20.9565 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 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.1250 0.5052-0.0920 ( 3996 PWs) bands (ev): -59.4381 -59.4381 -59.4378 -59.4378 -45.5565 -45.5565 -45.5565 -45.5565 -26.3986 -26.3986 -26.3983 -26.3983 -26.1254 -26.1254 -26.1251 -26.1251 -26.0901 -26.0901 -26.0899 -26.0899 -21.6280 -21.6280 -21.5805 -21.5805 -19.3504 -19.3504 -19.2835 -19.2835 -18.9174 -18.9174 -18.9154 -18.9154 1.0805 1.0805 1.1646 1.1646 1.3553 1.3553 1.4054 1.4054 8.6938 8.6938 8.9996 8.9996 9.4930 9.4930 9.5205 9.5205 10.1116 10.1116 10.4988 10.4988 11.3927 11.3927 11.6449 11.6449 12.7292 12.7292 12.8894 12.8894 13.2174 13.2174 13.4763 13.4763 14.6322 14.6322 14.8456 14.8456 18.2657 18.2657 18.3505 18.3505 19.1366 19.1366 19.3165 19.3165 19.8565 19.8565 20.2629 20.2629 21.0521 21.0521 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 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 the Fermi energy is 17.2586 ev ! total energy = -614.87422477 Ry Harris-Foulkes estimate = -614.87422477 Ry estimated scf accuracy < 1.8E-09 Ry The total energy is the sum of the following terms: one-electron contribution = -209.19485239 Ry hartree contribution = 138.86556621 Ry xc contribution = -97.88984249 Ry ewald contribution = -446.65508338 Ry smearing contrib. (-TS) = -0.00001271 Ry convergence has been achieved in 11 iterations Writing output data file MgMoN2.save init_run : 1.28s CPU 1.36s WALL ( 1 calls) electrons : 44.30s CPU 45.07s WALL ( 1 calls) Called by init_run: wfcinit : 1.07s CPU 1.10s WALL ( 1 calls) potinit : 0.03s CPU 0.03s WALL ( 1 calls) Called by electrons: c_bands : 38.34s CPU 38.98s WALL ( 11 calls) sum_band : 5.32s CPU 5.43s WALL ( 11 calls) v_of_rho : 0.05s CPU 0.04s WALL ( 12 calls) v_h : 0.00s CPU 0.00s WALL ( 12 calls) v_xc : 0.04s CPU 0.04s WALL ( 12 calls) newd : 0.56s CPU 0.57s WALL ( 12 calls) mix_rho : 0.03s CPU 0.03s WALL ( 11 calls) Called by c_bands: init_us_2 : 0.12s CPU 0.10s WALL ( 575 calls) cegterg : 37.28s CPU 37.82s WALL ( 275 calls) Called by sum_band: sum_band:bec : 0.81s CPU 0.82s WALL ( 275 calls) addusdens : 0.35s CPU 0.36s WALL ( 11 calls) Called by *egterg: h_psi : 20.50s CPU 20.85s WALL ( 1167 calls) s_psi : 1.55s CPU 1.59s WALL ( 1167 calls) g_psi : 0.04s CPU 0.05s WALL ( 867 calls) cdiaghg : 11.90s CPU 11.89s WALL ( 1142 calls) cegterg:over : 1.53s CPU 1.53s WALL ( 867 calls) cegterg:upda : 1.08s CPU 1.19s WALL ( 867 calls) cegterg:last : 0.44s CPU 0.45s WALL ( 275 calls) cdiaghg:chol : 0.76s CPU 0.70s WALL ( 1142 calls) cdiaghg:inve : 0.36s CPU 0.48s WALL ( 1142 calls) cdiaghg:para : 0.96s CPU 0.85s WALL ( 2284 calls) Called by h_psi: h_psi:vloc : 16.96s CPU 17.39s WALL ( 1167 calls) h_psi:vnl : 3.42s CPU 3.38s WALL ( 1167 calls) add_vuspsi : 1.61s CPU 1.59s WALL ( 1167 calls) General routines calbec : 2.41s CPU 2.37s WALL ( 1442 calls) fft : 0.07s CPU 0.09s WALL ( 356 calls) ffts : 0.02s CPU 0.01s WALL ( 92 calls) fftw : 18.82s CPU 19.34s WALL ( 281812 calls) interpolate : 0.04s CPU 0.04s WALL ( 92 calls) Parallel routines fft_scatter : 7.34s CPU 7.65s WALL ( 282260 calls) PWSCF : 48.72s CPU 50.85s WALL This run was terminated on: 20:43:56 5Jan2017 =------------------------------------------------------------------------------= JOB DONE. =------------------------------------------------------------------------------=