Program PWSCF v.5.3.0 (svn rev. 11974) starts on 24Dec2016 at 18:36:13 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 Cu.rel-pbe-dn-rrkjus_psl.1.0.0.UPF: wavefunction(s) 3D renormalized Subspace diagonalization in iterative solution of the eigenvalue problem: one sub-group per k-point group (pool) will be used scalapack distributed-memory algorithm (size of sub-group: 4* 4 procs) Parallelization info -------------------- sticks: dense smooth PW G-vecs: dense smooth PW Min 38 38 11 952 952 146 Max 39 39 12 956 956 149 Sum 1393 1393 409 34333 34333 5329 bravais-lattice index = 14 lattice parameter (alat) = 7.9506 a.u. unit-cell volume = 355.3754 (a.u.)^3 number of atoms/cell = 4 number of atomic types = 3 number of electrons = 40.00 number of Kohn-Sham states= 48 kinetic-energy cutoff = 80.0000 Ry charge density cutoff = 320.0000 Ry convergence threshold = 1.0E-08 mixing beta = 0.7000 number of iterations used = 8 plain mixing Exchange-correlation = PBE ( 1 4 3 4 0 0) Non magnetic calculation with spin-orbit celldm(1)= 7.950616 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 Mn read from file: /users/gautes/Pseudo/Mn.rel-pbe-oncvpsp.UPF MD5 check sum: d838f0974ec4eb0180564ac5264e0bcc Pseudo is Norm-conserving, Zval = 15.0 Generated using ONCVPSP code by D. R. Hamann Using radial grid of 1464 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 PseudoPot. # 2 for Al read from file: /users/gautes/Pseudo/Al.rel-pbe-n-rrkjus_psl.1.0.0.UPF MD5 check sum: d344aa71f13a435d235890da883ec65e Pseudo is Ultrasoft + core correction, Zval = 3.0 Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9656 Using radial grid of 1135 points, 10 beta functions with: l(1) = 0 l(2) = 0 l(3) = 1 l(4) = 1 l(5) = 1 l(6) = 1 l(7) = 2 l(8) = 2 l(9) = 2 l(10) = 2 Q(r) pseudized with 0 coefficients PseudoPot. # 3 for Cu read from file: /users/gautes/Pseudo/Cu.rel-pbe-dn-rrkjus_psl.1.0.0.UPF MD5 check sum: bfb9b73be46f5385f72b338ff57911ad Pseudo is Ultrasoft + core correction, Zval = 11.0 Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9656 Using radial grid of 1199 points, 10 beta functions with: l(1) = 0 l(2) = 0 l(3) = 1 l(4) = 1 l(5) = 1 l(6) = 1 l(7) = 2 l(8) = 2 l(9) = 2 l(10) = 2 Q(r) pseudized with 0 coefficients atomic species valence mass pseudopotential Mn 15.00 54.93800 Mn( 1.00) Al 3.00 26.98150 Al( 1.00) Cu 11.00 63.54600 Cu( 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: 34333 G-vectors FFT dimensions: ( 45, 45, 45) Largest allocated arrays est. size (Mb) dimensions Kohn-Sham Wavefunctions 0.18 Mb ( 252, 48) NL pseudopotentials 0.26 Mb ( 126, 136) Each V/rho on FFT grid 0.06 Mb ( 4050) Each G-vector array 0.01 Mb ( 955) G-vector shells 0.00 Mb ( 280) Largest temporary arrays est. size (Mb) dimensions Auxiliary wavefunctions 0.74 Mb ( 252, 192) Each subspace H/S matrix 0.04 Mb ( 48, 48) Each matrix 0.20 Mb ( 136, 2, 48) Arrays for rho mixing 0.49 Mb ( 4050, 8) Initial potential from superposition of free atoms starting charge 39.99675, renormalised to 40.00000 Starting wfc are 64 randomized atomic wfcs total cpu time spent up to now is 4.3 secs per-process dynamical memory: 35.5 Mb Self-consistent Calculation iteration # 1 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.00E-02, avg # of iterations = 3.0 total cpu time spent up to now is 9.7 secs total energy = -454.98368001 Ry Harris-Foulkes estimate = -455.45507693 Ry estimated scf accuracy < 0.59388089 Ry iteration # 2 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.48E-03, avg # of iterations = 3.2 total cpu time spent up to now is 15.7 secs total energy = -454.59825234 Ry Harris-Foulkes estimate = -455.94071241 Ry estimated scf accuracy < 4.64813517 Ry iteration # 3 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.48E-03, avg # of iterations = 3.2 total cpu time spent up to now is 21.6 secs total energy = -455.14255543 Ry Harris-Foulkes estimate = -455.54482525 Ry estimated scf accuracy < 2.26530097 Ry iteration # 4 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.48E-03, avg # of iterations = 2.8 total cpu time spent up to now is 26.1 secs total energy = -455.31427013 Ry Harris-Foulkes estimate = -455.31799840 Ry estimated scf accuracy < 0.01306936 Ry iteration # 5 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.27E-05, avg # of iterations = 3.1 total cpu time spent up to now is 31.6 secs total energy = -455.31755406 Ry Harris-Foulkes estimate = -455.31762989 Ry estimated scf accuracy < 0.00049168 Ry iteration # 6 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.23E-06, avg # of iterations = 2.5 total cpu time spent up to now is 36.0 secs total energy = -455.31761862 Ry Harris-Foulkes estimate = -455.31762679 Ry estimated scf accuracy < 0.00003936 Ry iteration # 7 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 9.84E-08, avg # of iterations = 2.4 total cpu time spent up to now is 40.2 secs total energy = -455.31762494 Ry Harris-Foulkes estimate = -455.31762598 Ry estimated scf accuracy < 0.00000540 Ry iteration # 8 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.35E-08, avg # of iterations = 2.5 total cpu time spent up to now is 44.4 secs total energy = -455.31762559 Ry Harris-Foulkes estimate = -455.31762560 Ry estimated scf accuracy < 0.00000003 Ry iteration # 9 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 7.66E-11, avg # of iterations = 4.1 total cpu time spent up to now is 51.0 secs total energy = -455.31762562 Ry Harris-Foulkes estimate = -455.31762565 Ry estimated scf accuracy < 0.00000012 Ry iteration # 10 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 7.66E-11, avg # of iterations = 2.3 total cpu time spent up to now is 55.4 secs End of self-consistent calculation k = 0.0000 0.0000 0.0000 ( 4285 PWs) bands (ev): -66.0470 -66.0470 -35.8275 -35.8275 -34.6248 -34.6248 -34.6248 -34.6248 2.5544 2.5544 8.0476 8.0476 8.0476 8.0476 8.1178 8.1178 8.1178 8.1178 8.1722 8.1722 9.2307 9.2307 9.2307 9.2307 9.3799 9.3799 9.8040 9.8040 9.8040 9.8040 10.8399 10.8399 10.8399 10.8399 10.8462 10.8462 12.2006 12.2006 12.2006 12.2006 16.1569 16.1569 16.1593 16.1593 16.1593 16.1593 17.3095 17.3096 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9520 0.9520 0.9520 0.9520 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.0000 0.1750 ( 4309 PWs) bands (ev): -66.0494 -66.0494 -35.8277 -35.8277 -34.6251 -34.6251 -34.6249 -34.6249 2.8206 2.8206 7.9850 7.9850 8.0213 8.0213 8.0938 8.0938 8.2426 8.2426 8.2867 8.2867 9.1960 9.1960 9.2225 9.2225 9.3649 9.3649 9.6378 9.6378 9.6499 9.6499 10.3327 10.3327 10.9980 10.9980 11.0087 11.0087 12.1145 12.1145 12.1159 12.1159 14.6621 14.6621 15.9614 15.9614 15.9766 15.9766 16.5553 16.5553 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9999 0.9999 0.9999 0.9999 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.0000 0.3499 ( 4281 PWs) bands (ev): -66.0466 -66.0466 -35.8279 -35.8279 -34.6255 -34.6255 -34.6250 -34.6250 3.5961 3.5961 7.6434 7.6434 8.0778 8.0778 8.1592 8.1592 8.4468 8.4468 8.4958 8.4958 9.0900 9.0900 9.1112 9.1112 9.2349 9.2349 9.2688 9.2688 9.3759 9.3759 9.4132 9.4132 11.2223 11.2223 11.2534 11.2534 12.0675 12.0675 12.0794 12.0794 13.2148 13.2148 15.6888 15.6888 15.6957 15.6957 15.8428 15.8428 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.0000 0.5249 ( 4299 PWs) bands (ev): -66.0487 -66.0487 -35.8281 -35.8281 -34.6260 -34.6260 -34.6251 -34.6251 4.7728 4.7728 6.4831 6.4831 8.1771 8.1771 8.3067 8.3067 8.6450 8.6450 8.6629 8.6629 8.8241 8.8241 8.9284 8.9284 8.9825 8.9825 9.0197 9.0197 9.1769 9.1769 9.2660 9.2660 11.2456 11.2456 11.2982 11.2982 12.2171 12.2171 12.2439 12.2439 12.4553 12.4553 15.3756 15.3756 15.4316 15.4316 15.5075 15.5075 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.8549 0.8549 0.4503 0.4503 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.1650-0.0583 ( 4309 PWs) bands (ev): -66.0494 -66.0494 -35.8277 -35.8277 -34.6251 -34.6251 -34.6249 -34.6249 2.8206 2.8206 7.9850 7.9850 8.0213 8.0213 8.0938 8.0938 8.2426 8.2426 8.2867 8.2867 9.1960 9.1960 9.2225 9.2225 9.3649 9.3649 9.6378 9.6378 9.6499 9.6499 10.3327 10.3327 10.9980 10.9980 11.0087 11.0087 12.1145 12.1145 12.1159 12.1159 14.6621 14.6621 15.9614 15.9614 15.9766 15.9766 16.5553 16.5553 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9999 0.9999 0.9999 0.9999 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.1650 0.1166 ( 4300 PWs) bands (ev): -66.0483 -66.0483 -35.8277 -35.8277 -34.6252 -34.6252 -34.6249 -34.6249 2.9086 2.9086 7.8187 7.8187 8.1481 8.1481 8.2005 8.2005 8.2272 8.2272 8.2772 8.2772 9.1744 9.1744 9.2041 9.2041 9.3159 9.3159 9.4739 9.4739 9.7995 9.7995 10.7247 10.7247 10.7275 10.7275 10.8990 10.8990 12.0009 12.0009 12.1379 12.1379 15.0604 15.0604 15.0674 15.0674 15.3227 15.3227 16.4389 16.4389 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9995 0.9995 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.1650 0.2916 ( 4291 PWs) bands (ev): -66.0475 -66.0475 -35.8279 -35.8279 -34.6255 -34.6255 -34.6251 -34.6251 3.5116 3.5116 7.6243 7.6243 8.1806 8.1806 8.2501 8.2501 8.3865 8.3865 8.4518 8.4518 8.8759 8.8759 9.1492 9.1492 9.2172 9.2172 9.3857 9.3857 9.5964 9.5964 9.9648 9.9648 10.8449 10.8449 11.2390 11.2390 11.8351 11.8351 12.0851 12.0851 13.5717 13.5717 14.4050 14.4050 14.8974 14.8974 16.0473 16.0473 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.1650 0.4666 ( 4296 PWs) bands (ev): -66.0485 -66.0485 -35.8281 -35.8281 -34.6259 -34.6259 -34.6252 -34.6252 4.5566 4.5566 7.0061 7.0061 8.0548 8.0548 8.3463 8.3463 8.5068 8.5068 8.6126 8.6126 8.7437 8.7437 9.0188 9.0188 9.0885 9.0885 9.1650 9.1650 9.2568 9.2568 9.4257 9.4257 11.0814 11.0814 11.2159 11.2159 11.9741 11.9741 12.1829 12.1829 12.5502 12.5502 14.0647 14.0647 14.2041 14.2041 15.5951 15.5951 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9864 0.9864 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.1650-0.5832 ( 4319 PWs) bands (ev): -66.0512 -66.0512 -35.8283 -35.8283 -34.6262 -34.6262 -34.6253 -34.6253 5.3014 5.3014 6.2764 6.2764 8.0564 8.0564 8.3399 8.3399 8.4987 8.4987 8.7344 8.7344 8.8183 8.8183 8.9125 8.9125 8.9991 8.9991 9.0634 9.0634 9.1829 9.1829 9.3168 9.3168 10.9735 10.9735 11.2868 11.2868 12.1574 12.1574 12.2003 12.2003 12.3147 12.3147 13.7081 13.7081 14.3631 14.3631 15.5204 15.5204 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9979 0.9979 0.9528 0.9528 0.0045 0.0045 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.1650-0.4082 ( 4281 PWs) bands (ev): -66.0468 -66.0468 -35.8280 -35.8280 -34.6257 -34.6257 -34.6251 -34.6251 4.1677 4.1677 7.3850 7.3850 8.1212 8.1212 8.2202 8.2202 8.4359 8.4359 8.6302 8.6302 8.7983 8.7983 8.9697 8.9697 9.0560 9.0560 9.1980 9.1980 9.2990 9.2990 9.6638 9.6638 10.7056 10.7056 11.5215 11.5215 11.9401 11.9401 12.1819 12.1819 12.8226 12.8226 13.7900 13.7900 15.3238 15.3238 15.7738 15.7738 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9874 0.9874 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.1650-0.2333 ( 4321 PWs) bands (ev): -66.0509 -66.0509 -35.8279 -35.8279 -34.6255 -34.6255 -34.6251 -34.6251 3.2557 3.2557 7.8130 7.8130 8.0294 8.0294 8.2692 8.2692 8.2804 8.2804 8.4263 8.4263 9.1191 9.1191 9.1761 9.1761 9.2741 9.2741 9.3845 9.3845 9.4203 9.4203 10.3045 10.3045 10.4904 10.4904 11.4053 11.4053 11.9235 11.9235 12.1139 12.1139 14.0383 14.0383 14.2637 14.2637 16.2646 16.2646 16.4070 16.4070 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9999 0.9999 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.3299-0.1166 ( 4281 PWs) bands (ev): -66.0466 -66.0466 -35.8279 -35.8279 -34.6255 -34.6255 -34.6250 -34.6250 3.5961 3.5961 7.6434 7.6434 8.0778 8.0778 8.1592 8.1592 8.4468 8.4468 8.4958 8.4958 9.0900 9.0900 9.1112 9.1112 9.2349 9.2349 9.2688 9.2688 9.3759 9.3759 9.4132 9.4132 11.2223 11.2223 11.2534 11.2534 12.0675 12.0675 12.0794 12.0794 13.2149 13.2149 15.6888 15.6888 15.6957 15.6957 15.8428 15.8428 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.3299 0.0583 ( 4291 PWs) bands (ev): -66.0475 -66.0475 -35.8279 -35.8279 -34.6255 -34.6255 -34.6251 -34.6251 3.5116 3.5116 7.6243 7.6243 8.1806 8.1806 8.2501 8.2501 8.3865 8.3865 8.4518 8.4518 8.8759 8.8759 9.1492 9.1492 9.2172 9.2172 9.3857 9.3857 9.5964 9.5964 9.9648 9.9648 10.8449 10.8449 11.2390 11.2390 11.8351 11.8351 12.0851 12.0851 13.5717 13.5717 14.4050 14.4050 14.8974 14.8974 16.0473 16.0473 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.3299 0.2333 ( 4304 PWs) bands (ev): -66.0491 -66.0491 -35.8281 -35.8281 -34.6257 -34.6257 -34.6253 -34.6253 3.9280 3.9280 7.3688 7.3688 8.3597 8.3597 8.3682 8.3682 8.3972 8.3972 8.5083 8.5083 8.5566 8.5566 9.1210 9.1210 9.2011 9.2011 9.4416 9.4416 9.7907 9.7907 10.5675 10.5675 10.5804 10.5804 10.8941 10.8941 11.3855 11.3855 11.9851 11.9851 13.5129 13.5129 13.5248 13.5248 13.8115 13.8115 15.5586 15.5586 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.3299 0.4082 ( 4290 PWs) bands (ev): -66.0478 -66.0478 -35.8282 -35.8282 -34.6260 -34.6260 -34.6253 -34.6253 4.7843 4.7843 7.1126 7.1126 8.0280 8.0280 8.3183 8.3183 8.4984 8.4984 8.6276 8.6276 8.7115 8.7115 9.0340 9.0340 9.1434 9.1434 9.3832 9.3832 9.5445 9.5445 9.8749 9.8749 10.7894 10.7894 10.8906 10.8906 11.3671 11.3671 12.0251 12.0251 12.5933 12.5933 12.9960 12.9960 13.1958 13.1958 15.5860 15.5860 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.3299-0.6415 ( 4300 PWs) bands (ev): -66.0492 -66.0492 -35.8283 -35.8283 -34.6261 -34.6261 -34.6255 -34.6255 5.7393 5.7393 6.7000 6.7000 7.5753 7.5753 8.2405 8.2405 8.5611 8.5611 8.6943 8.6943 8.8824 8.8824 8.9695 8.9695 9.1346 9.1346 9.1939 9.1939 9.2675 9.2675 9.3875 9.3875 10.4875 10.4875 11.1271 11.1271 11.6592 11.6592 12.1764 12.1764 12.3469 12.3469 12.7874 12.7874 13.0520 13.0520 15.5604 15.5604 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9916 0.9916 0.0004 0.0004 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.3299-0.4666 ( 4291 PWs) bands (ev): -66.0481 -66.0481 -35.8282 -35.8282 -34.6260 -34.6260 -34.6254 -34.6254 5.1155 5.1155 7.2663 7.2663 7.5507 7.5507 8.3028 8.3028 8.3557 8.3557 8.7441 8.7441 8.8395 8.8395 8.9559 8.9559 8.9945 8.9945 9.1055 9.1055 9.2439 9.2439 9.7131 9.7131 10.2454 10.2454 11.4193 11.4193 12.0166 12.0166 12.0747 12.0747 12.4561 12.4561 12.7710 12.7710 13.9982 13.9982 15.6229 15.6229 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.3299-0.2916 ( 4281 PWs) bands (ev): -66.0468 -66.0468 -35.8280 -35.8280 -34.6257 -34.6257 -34.6251 -34.6251 4.1677 4.1677 7.3850 7.3850 8.1212 8.1212 8.2202 8.2202 8.4359 8.4359 8.6302 8.6302 8.7983 8.7983 8.9697 8.9697 9.0560 9.0560 9.1980 9.1980 9.2990 9.2990 9.6638 9.6638 10.7056 10.7056 11.5215 11.5215 11.9401 11.9401 12.1819 12.1819 12.8226 12.8226 13.7900 13.7900 15.3238 15.3238 15.7738 15.7738 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9874 0.9874 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.4949-0.1750 ( 4299 PWs) bands (ev): -66.0487 -66.0487 -35.8281 -35.8281 -34.6260 -34.6260 -34.6251 -34.6251 4.7728 4.7728 6.4831 6.4831 8.1771 8.1771 8.3067 8.3067 8.6450 8.6450 8.6629 8.6629 8.8241 8.8241 8.9284 8.9284 8.9825 8.9825 9.0197 9.0197 9.1769 9.1769 9.2660 9.2660 11.2456 11.2456 11.2981 11.2981 12.2171 12.2171 12.2439 12.2439 12.4553 12.4553 15.3756 15.3756 15.4316 15.4316 15.5075 15.5075 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.8549 0.8549 0.4503 0.4503 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.4949-0.0000 ( 4296 PWs) bands (ev): -66.0485 -66.0485 -35.8281 -35.8281 -34.6259 -34.6259 -34.6252 -34.6252 4.5566 4.5566 7.0061 7.0061 8.0548 8.0548 8.3463 8.3463 8.5068 8.5068 8.6126 8.6126 8.7437 8.7437 9.0188 9.0188 9.0885 9.0885 9.1650 9.1650 9.2568 9.2568 9.4257 9.4257 11.0814 11.0814 11.2159 11.2159 11.9741 11.9741 12.1829 12.1829 12.5502 12.5502 14.0647 14.0647 14.2041 14.2041 15.5951 15.5951 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9864 0.9864 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.4949 0.1750 ( 4290 PWs) bands (ev): -66.0478 -66.0478 -35.8282 -35.8282 -34.6259 -34.6259 -34.6253 -34.6253 4.7843 4.7843 7.1126 7.1126 8.0280 8.0280 8.3183 8.3183 8.4983 8.4983 8.6276 8.6276 8.7115 8.7115 9.0340 9.0340 9.1434 9.1434 9.3832 9.3832 9.5445 9.5445 9.8749 9.8749 10.7894 10.7894 10.8906 10.8906 11.3671 11.3671 12.0251 12.0251 12.5933 12.5933 12.9960 12.9960 13.1958 13.1958 15.5860 15.5860 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.4949 0.3499 ( 4296 PWs) bands (ev): -66.0488 -66.0488 -35.8283 -35.8283 -34.6261 -34.6261 -34.6254 -34.6254 5.4089 5.4089 6.7665 6.7665 7.9776 7.9776 8.1215 8.1215 8.5666 8.5666 8.7433 8.7433 8.8011 8.8011 8.9866 8.9866 9.0751 9.0751 9.4778 9.4778 9.7861 9.7861 10.4304 10.4304 10.5934 10.5934 10.6161 10.6161 10.8625 10.8625 11.8544 11.8544 12.4282 12.4282 12.4581 12.4581 12.7625 12.7625 15.3250 15.3250 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.4949-0.6999 ( 4294 PWs) bands (ev): -66.0486 -66.0486 -35.8283 -35.8283 -34.6261 -34.6261 -34.6255 -34.6255 6.0304 6.0304 6.5196 6.5196 7.7379 7.7379 8.0432 8.0432 8.6050 8.6050 8.8362 8.8362 8.8756 8.8756 8.9281 8.9281 9.0872 9.0872 9.4255 9.4255 9.5245 9.5245 9.8312 9.8312 10.2743 10.2743 10.8557 10.8557 11.2573 11.2573 12.1147 12.1147 12.2456 12.2456 12.3086 12.3086 12.6554 12.6554 15.5312 15.5312 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9999 0.9999 0.4200 0.4200 0.0070 0.0070 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.4949-0.5249 ( 4300 PWs) bands (ev): -66.0492 -66.0492 -35.8283 -35.8283 -34.6261 -34.6261 -34.6255 -34.6255 5.7393 5.7393 6.7000 6.7000 7.5753 7.5753 8.2405 8.2405 8.5611 8.5611 8.6943 8.6943 8.8824 8.8824 8.9695 8.9695 9.1346 9.1346 9.1939 9.1939 9.2675 9.2675 9.3875 9.3875 10.4875 10.4875 11.1271 11.1271 11.6592 11.6592 12.1764 12.1764 12.3469 12.3469 12.7874 12.7874 13.0520 13.0520 15.5604 15.5604 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9916 0.9916 0.0004 0.0004 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.4949-0.3499 ( 4319 PWs) bands (ev): -66.0512 -66.0512 -35.8283 -35.8283 -34.6262 -34.6262 -34.6253 -34.6253 5.3014 5.3014 6.2764 6.2764 8.0564 8.0564 8.3399 8.3399 8.4987 8.4987 8.7344 8.7344 8.8183 8.8183 8.9125 8.9125 8.9991 8.9991 9.0634 9.0634 9.1829 9.1829 9.3168 9.3168 10.9735 10.9735 11.2868 11.2868 12.1574 12.1574 12.2003 12.2003 12.3147 12.3147 13.7081 13.7081 14.3631 14.3631 15.5204 15.5204 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9979 0.9979 0.9528 0.9528 0.0045 0.0045 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1429 0.2474-0.1750 ( 4291 PWs) bands (ev): -66.0475 -66.0475 -35.8279 -35.8279 -34.6255 -34.6255 -34.6251 -34.6251 3.5116 3.5116 7.6243 7.6243 8.1806 8.1806 8.2501 8.2501 8.3865 8.3865 8.4518 8.4518 8.8759 8.8759 9.1492 9.1492 9.2172 9.2172 9.3857 9.3857 9.5964 9.5964 9.9648 9.9648 10.8449 10.8449 11.2390 11.2390 11.8351 11.8351 12.0851 12.0851 13.5717 13.5717 14.4050 14.4050 14.8974 14.8974 16.0473 16.0473 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1429 0.2474-0.0000 ( 4321 PWs) bands (ev): -66.0509 -66.0509 -35.8279 -35.8279 -34.6255 -34.6255 -34.6251 -34.6251 3.2557 3.2557 7.8130 7.8130 8.0294 8.0294 8.2692 8.2692 8.2804 8.2804 8.4263 8.4263 9.1191 9.1191 9.1761 9.1761 9.2741 9.2741 9.3845 9.3845 9.4203 9.4203 10.3045 10.3045 10.4904 10.4904 11.4053 11.4053 11.9235 11.9235 12.1139 12.1139 14.0383 14.0383 14.2637 14.2637 16.2646 16.2646 16.4070 16.4070 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9999 0.9999 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1429 0.2474 0.3499 ( 4287 PWs) bands (ev): -66.0473 -66.0473 -35.8281 -35.8281 -34.6258 -34.6258 -34.6252 -34.6252 4.2474 4.2474 7.3992 7.3992 8.1752 8.1752 8.3019 8.3019 8.3753 8.3753 8.5916 8.5916 8.6948 8.6948 9.0613 9.0613 9.1367 9.1367 9.2493 9.2493 9.3992 9.3992 10.1529 10.1529 10.2592 10.2592 11.4995 11.4995 11.6170 11.6170 12.1144 12.1144 12.9511 12.9511 13.2411 13.2411 14.0121 14.0121 16.8164 16.8164 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9999 0.9999 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1429 0.2474-0.6999 ( 4292 PWs) bands (ev): -66.0482 -66.0482 -35.8283 -35.8283 -34.6260 -34.6260 -34.6254 -34.6254 5.3085 5.3085 6.8667 6.8667 7.7394 7.7394 8.3250 8.3250 8.4695 8.4695 8.7201 8.7201 8.8229 8.8229 8.9640 8.9640 9.0220 9.0220 9.1487 9.1487 9.2669 9.2669 9.5295 9.5295 10.5855 10.5855 11.0912 11.0912 11.9468 11.9468 12.1658 12.1658 12.3104 12.3104 12.9132 12.9132 13.3610 13.3610 16.5538 16.5538 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9961 0.9961 0.0061 0.0061 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1429 0.4124-0.2333 ( 4296 PWs) bands (ev): -66.0485 -66.0485 -35.8281 -35.8281 -34.6259 -34.6259 -34.6252 -34.6252 4.5566 4.5566 7.0061 7.0061 8.0548 8.0548 8.3463 8.3463 8.5068 8.5068 8.6126 8.6126 8.7437 8.7437 9.0188 9.0188 9.0885 9.0885 9.1650 9.1650 9.2568 9.2568 9.4257 9.4257 11.0814 11.0814 11.2159 11.2159 11.9741 11.9741 12.1829 12.1829 12.5502 12.5502 14.0647 14.0647 14.2041 14.2041 15.5951 15.5951 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9864 0.9864 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1429 0.4124-0.0583 ( 4281 PWs) bands (ev): -66.0468 -66.0468 -35.8280 -35.8280 -34.6257 -34.6257 -34.6251 -34.6251 4.1677 4.1677 7.3850 7.3850 8.1212 8.1212 8.2202 8.2202 8.4359 8.4359 8.6302 8.6302 8.7983 8.7983 8.9697 8.9697 9.0560 9.0560 9.1980 9.1980 9.2990 9.2990 9.6638 9.6638 10.7056 10.7056 11.5215 11.5215 11.9401 11.9401 12.1819 12.1819 12.8226 12.8226 13.7900 13.7900 15.3238 15.3238 15.7738 15.7738 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9874 0.9874 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1429 0.4124 0.1166 ( 4287 PWs) bands (ev): -66.0473 -66.0473 -35.8281 -35.8281 -34.6258 -34.6258 -34.6252 -34.6252 4.2474 4.2474 7.3992 7.3992 8.1752 8.1752 8.3019 8.3019 8.3753 8.3753 8.5916 8.5916 8.6948 8.6948 9.0613 9.0613 9.1367 9.1367 9.2493 9.2493 9.3992 9.3992 10.1529 10.1529 10.2592 10.2592 11.4995 11.4995 11.6170 11.6170 12.1144 12.1144 12.9511 12.9511 13.2411 13.2411 14.0121 14.0121 16.8164 16.8164 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9999 0.9999 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1429 0.4124 0.2916 ( 4290 PWs) bands (ev): -66.0478 -66.0478 -35.8282 -35.8282 -34.6259 -34.6259 -34.6253 -34.6253 4.7843 4.7843 7.1126 7.1126 8.0280 8.0280 8.3183 8.3183 8.4984 8.4984 8.6276 8.6276 8.7115 8.7115 9.0340 9.0340 9.1434 9.1434 9.3832 9.3832 9.5445 9.5445 9.8749 9.8749 10.7894 10.7894 10.8906 10.8906 11.3671 11.3671 12.0251 12.0251 12.5933 12.5933 12.9960 12.9960 13.1958 13.1958 15.5860 15.5860 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1429 0.4124-0.7582 ( 4273 PWs) bands (ev): -66.0463 -66.0463 -35.8283 -35.8283 -34.6260 -34.6260 -34.6254 -34.6254 5.6324 5.6324 6.8867 6.8867 7.7095 7.7095 8.1352 8.1352 8.6053 8.6053 8.7582 8.7582 8.8582 8.8582 8.9964 8.9964 9.0995 9.0995 9.2341 9.2341 9.3908 9.3908 9.9760 9.9760 10.2800 10.2800 10.4969 10.4969 11.6883 11.6883 12.1003 12.1003 12.2715 12.2715 12.4565 12.4565 12.8272 12.8272 16.5297 16.5297 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 0.0971 0.0971 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1429 0.4124-0.5832 ( 4288 PWs) bands (ev): -66.0479 -66.0479 -35.8283 -35.8283 -34.6260 -34.6260 -34.6256 -34.6256 6.0105 6.0105 7.0279 7.0279 7.2209 7.2209 8.1148 8.1148 8.6827 8.6827 8.7569 8.7569 8.8742 8.8742 8.9576 8.9576 9.0634 9.0634 9.2083 9.2083 9.2902 9.2902 9.4886 9.4886 10.2644 10.2644 10.6237 10.6237 11.8959 11.8959 12.1315 12.1315 12.3497 12.3497 12.4082 12.4082 12.7502 12.7502 16.7072 16.7072 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9997 0.9997 0.0003 0.0003 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1429 0.4124-0.4082 ( 4292 PWs) bands (ev): -66.0482 -66.0482 -35.8283 -35.8283 -34.6260 -34.6260 -34.6254 -34.6254 5.3085 5.3085 6.8667 6.8667 7.7394 7.7394 8.3250 8.3250 8.4695 8.4695 8.7201 8.7201 8.8229 8.8229 8.9640 8.9640 9.0220 9.0220 9.1487 9.1487 9.2669 9.2669 9.5295 9.5295 10.5855 10.5855 11.0912 11.0912 11.9468 11.9468 12.1658 12.1658 12.3104 12.3104 12.9132 12.9132 13.3610 13.3610 16.5538 16.5538 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9961 0.9961 0.0061 0.0061 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1429-0.5774 0.1166 ( 4319 PWs) bands (ev): -66.0512 -66.0512 -35.8283 -35.8283 -34.6262 -34.6262 -34.6253 -34.6253 5.3014 5.3014 6.2764 6.2764 8.0564 8.0564 8.3399 8.3399 8.4987 8.4987 8.7344 8.7344 8.8183 8.8183 8.9125 8.9125 8.9991 8.9991 9.0634 9.0634 9.1829 9.1829 9.3168 9.3168 10.9735 10.9735 11.2868 11.2868 12.1574 12.1574 12.2003 12.2003 12.3147 12.3147 13.7081 13.7081 14.3631 14.3631 15.5204 15.5204 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9979 0.9979 0.9528 0.9528 0.0045 0.0045 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1429-0.5774 0.4666 ( 4292 PWs) bands (ev): -66.0482 -66.0482 -35.8283 -35.8283 -34.6260 -34.6260 -34.6254 -34.6254 5.3085 5.3085 6.8667 6.8667 7.7394 7.7394 8.3250 8.3250 8.4695 8.4695 8.7201 8.7201 8.8229 8.8229 8.9640 8.9640 9.0220 9.0220 9.1487 9.1487 9.2669 9.2669 9.5295 9.5295 10.5855 10.5855 11.0912 11.0912 11.9468 11.9468 12.1658 12.1658 12.3104 12.3104 12.9132 12.9132 13.3610 13.3610 16.5538 16.5538 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9961 0.9961 0.0061 0.0061 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1429-0.5774 0.6415 ( 4273 PWs) bands (ev): -66.0463 -66.0463 -35.8283 -35.8283 -34.6260 -34.6260 -34.6254 -34.6254 5.6324 5.6324 6.8867 6.8867 7.7095 7.7095 8.1352 8.1352 8.6053 8.6053 8.7582 8.7582 8.8582 8.8582 8.9964 8.9964 9.0995 9.0995 9.2341 9.2341 9.3908 9.3908 9.9760 9.9760 10.2800 10.2800 10.4969 10.4969 11.6883 11.6883 12.1003 12.1003 12.2715 12.2715 12.4565 12.4565 12.8272 12.8272 16.5297 16.5297 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 0.0971 0.0971 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1429-0.5774-0.4082 ( 4294 PWs) bands (ev): -66.0486 -66.0486 -35.8283 -35.8283 -34.6261 -34.6261 -34.6255 -34.6255 6.0304 6.0304 6.5196 6.5196 7.7379 7.7379 8.0432 8.0432 8.6050 8.6050 8.8362 8.8362 8.8756 8.8756 8.9281 8.9281 9.0872 9.0872 9.4255 9.4255 9.5245 9.5245 9.8312 9.8312 10.2743 10.2743 10.8557 10.8557 11.2573 11.2573 12.1147 12.1147 12.2456 12.2456 12.3086 12.3086 12.6554 12.6554 15.5312 15.5312 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9999 0.9999 0.4200 0.4200 0.0070 0.0070 0.0000 0.0000 0.0000 0.0000 k = 0.2857-0.6598 0.0583 ( 4300 PWs) bands (ev): -66.0492 -66.0492 -35.8283 -35.8283 -34.6261 -34.6261 -34.6255 -34.6255 5.7393 5.7393 6.7000 6.7000 7.5753 7.5753 8.2405 8.2405 8.5611 8.5611 8.6943 8.6943 8.8824 8.8824 8.9695 8.9695 9.1346 9.1346 9.1939 9.1939 9.2675 9.2675 9.3875 9.3875 10.4875 10.4875 11.1271 11.1271 11.6592 11.6592 12.1764 12.1764 12.3469 12.3469 12.7874 12.7874 13.0520 13.0520 15.5604 15.5604 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9916 0.9916 0.0004 0.0004 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2857-0.6598 0.2333 ( 4292 PWs) bands (ev): -66.0482 -66.0482 -35.8283 -35.8283 -34.6260 -34.6260 -34.6254 -34.6254 5.3085 5.3085 6.8667 6.8667 7.7394 7.7394 8.3250 8.3250 8.4695 8.4695 8.7201 8.7201 8.8229 8.8229 8.9640 8.9640 9.0220 9.0220 9.1487 9.1487 9.2669 9.2669 9.5295 9.5295 10.5855 10.5855 11.0912 11.0912 11.9468 11.9468 12.1658 12.1658 12.3104 12.3104 12.9132 12.9132 13.3610 13.3610 16.5538 16.5538 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9961 0.9961 0.0061 0.0061 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2857-0.6598 0.4082 ( 4291 PWs) bands (ev): -66.0481 -66.0481 -35.8282 -35.8282 -34.6260 -34.6260 -34.6254 -34.6254 5.1155 5.1155 7.2663 7.2663 7.5507 7.5507 8.3028 8.3028 8.3557 8.3557 8.7441 8.7441 8.8395 8.8395 8.9559 8.9559 8.9945 8.9945 9.1055 9.1055 9.2439 9.2439 9.7131 9.7131 10.2454 10.2454 11.4193 11.4193 12.0166 12.0166 12.0747 12.0747 12.4561 12.4561 12.7710 12.7710 13.9982 13.9982 15.6229 15.6229 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2857-0.6598-0.2916 ( 4288 PWs) bands (ev): -66.0479 -66.0479 -35.8283 -35.8283 -34.6260 -34.6260 -34.6256 -34.6256 6.0105 6.0105 7.0279 7.0279 7.2209 7.2209 8.1148 8.1148 8.6827 8.6827 8.7569 8.7569 8.8742 8.8742 8.9576 8.9576 9.0634 9.0634 9.2083 9.2083 9.2902 9.2902 9.4886 9.4886 10.2644 10.2644 10.6237 10.6237 11.8959 11.8959 12.1315 12.1315 12.3497 12.3497 12.4082 12.4082 12.7502 12.7502 16.7072 16.7072 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9997 0.9997 0.0003 0.0003 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 the Fermi energy is 12.2412 ev ! total energy = -455.31762563 Ry Harris-Foulkes estimate = -455.31762564 Ry estimated scf accuracy < 1.5E-09 Ry The total energy is the sum of the following terms: one-electron contribution = -196.04525211 Ry hartree contribution = 137.92429966 Ry xc contribution = -114.43623442 Ry ewald contribution = -282.76021127 Ry smearing contrib. (-TS) = -0.00022750 Ry convergence has been achieved in 10 iterations Writing output data file MnAlCu2.save init_run : 2.09s CPU 2.18s WALL ( 1 calls) electrons : 50.29s CPU 51.09s WALL ( 1 calls) Called by init_run: wfcinit : 1.68s CPU 1.71s WALL ( 1 calls) potinit : 0.01s CPU 0.01s WALL ( 1 calls) Called by electrons: c_bands : 42.68s CPU 43.35s WALL ( 10 calls) sum_band : 6.99s CPU 7.08s WALL ( 10 calls) v_of_rho : 0.03s CPU 0.03s WALL ( 11 calls) v_h : 0.00s CPU 0.00s WALL ( 11 calls) v_xc : 0.02s CPU 0.03s WALL ( 11 calls) newd : 0.61s CPU 0.62s WALL ( 11 calls) mix_rho : 0.02s CPU 0.02s WALL ( 10 calls) Called by c_bands: init_us_2 : 0.16s CPU 0.12s WALL ( 924 calls) cegterg : 40.60s CPU 41.11s WALL ( 440 calls) Called by sum_band: sum_band:bec : 1.35s CPU 1.37s WALL ( 440 calls) addusdens : 0.24s CPU 0.24s WALL ( 10 calls) Called by *egterg: h_psi : 29.41s CPU 29.76s WALL ( 1763 calls) s_psi : 1.24s CPU 1.27s WALL ( 1763 calls) g_psi : 0.06s CPU 0.05s WALL ( 1279 calls) cdiaghg : 8.32s CPU 8.36s WALL ( 1719 calls) cegterg:over : 1.01s CPU 1.04s WALL ( 1279 calls) cegterg:upda : 0.76s CPU 0.90s WALL ( 1279 calls) cegterg:last : 0.28s CPU 0.31s WALL ( 440 calls) cdiaghg:chol : 0.46s CPU 0.50s WALL ( 1719 calls) cdiaghg:inve : 0.27s CPU 0.29s WALL ( 1719 calls) cdiaghg:para : 0.50s CPU 0.46s WALL ( 3438 calls) Called by h_psi: h_psi:vloc : 25.96s CPU 26.19s WALL ( 1763 calls) h_psi:vnl : 3.41s CPU 3.50s WALL ( 1763 calls) add_vuspsi : 1.67s CPU 1.74s WALL ( 1763 calls) General routines calbec : 2.18s CPU 2.24s WALL ( 2203 calls) fft : 0.04s CPU 0.05s WALL ( 205 calls) fftw : 29.12s CPU 29.44s WALL ( 275744 calls) Parallel routines fft_scatter : 9.40s CPU 9.71s WALL ( 275949 calls) PWSCF : 56.03s CPU 58.59s WALL This run was terminated on: 18:37:12 24Dec2016 =------------------------------------------------------------------------------= JOB DONE. =------------------------------------------------------------------------------=