Program PWSCF v.5.3.0 (svn rev. 11974) starts on 31Jan2017 at 4:27:30 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 72 processors R & G space division: proc/nbgrp/npool/nimage = 72 Waiting for input... Reading input from standard input Current dimensions of program PWSCF are: Max number of different atomic species (ntypx) = 10 Max number of k-points (npk) = 40000 Max angular momentum in pseudopotentials (lmaxx) = 3 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: 6* 6 procs) Parallelization info -------------------- sticks: dense smooth PW G-vecs: dense smooth PW Min 12 7 2 2002 945 144 Max 13 8 3 2029 994 177 Sum 913 559 163 145093 69507 11245 bravais-lattice index = 14 lattice parameter (alat) = 6.3202 a.u. unit-cell volume = 1453.2121 (a.u.)^3 number of atoms/cell = 20 number of atomic types = 3 number of electrons = 74.00 number of Kohn-Sham states= 88 kinetic-energy cutoff = 50.0000 Ry charge density cutoff = 327.0000 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)= 6.320189 celldm(2)= 1.000000 celldm(3)= 6.646733 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 6.646733 ) 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 0.150450 ) PseudoPot. # 1 for Zr read from file: /users/gautes/Pseudo/Zr.rel-pbe-n-nc.UPF MD5 check sum: 453101d5cee66cf3691e2371f73c5d7d Pseudo is Norm-conserving + core correction, Zval = 4.0 Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9656 Using radial grid of 1225 points, 4 beta functions with: l(1) = 1 l(2) = 1 l(3) = 2 l(4) = 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 C read from file: /users/gautes/Pseudo/C.rel-pbe-n-rrkjus_psl.1.0.0.UPF MD5 check sum: de79cff2a1a990998107dfc0a7a38bf3 Pseudo is Ultrasoft + core correction, Zval = 4.0 Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9656 Using radial grid of 1073 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 Zr 4.00 91.22400 Zr( 1.00) Al 3.00 26.98150 Al( 1.00) C 4.00 12.01070 C( 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 0.0501499), wk = 0.0104167 k( 3) = ( 0.0000000 0.1443376 -0.0000000), wk = 0.0312500 k( 4) = ( 0.0000000 0.1443376 0.0501499), wk = 0.0312500 k( 5) = ( 0.0000000 0.2886751 -0.0000000), wk = 0.0312500 k( 6) = ( 0.0000000 0.2886751 0.0501499), wk = 0.0312500 k( 7) = ( 0.0000000 0.4330127 -0.0000000), wk = 0.0312500 k( 8) = ( 0.0000000 0.4330127 0.0501499), wk = 0.0312500 k( 9) = ( 0.0000000 -0.5773503 0.0000000), wk = 0.0156250 k( 10) = ( 0.0000000 -0.5773503 0.0501499), wk = 0.0312500 k( 11) = ( 0.1250000 0.2165064 -0.0000000), wk = 0.0312500 k( 12) = ( 0.1250000 0.2165064 0.0501499), wk = 0.0625000 k( 13) = ( 0.1250000 0.3608439 -0.0000000), wk = 0.0625000 k( 14) = ( 0.1250000 0.3608439 0.0501499), wk = 0.0625000 k( 15) = ( 0.1250000 0.5051815 -0.0000000), wk = 0.0625000 k( 16) = ( 0.1250000 0.5051815 0.0501499), wk = 0.0625000 k( 17) = ( 0.2500000 0.4330127 -0.0000000), wk = 0.0312500 k( 18) = ( 0.2500000 0.4330127 0.0501499), wk = 0.0625000 k( 19) = ( 0.2500000 0.5773503 -0.0000000), wk = 0.0312500 k( 20) = ( 0.2500000 0.5773503 0.0501499), wk = 0.0625000 k( 21) = ( 0.0000000 0.1443376 -0.0501499), wk = 0.0312500 k( 22) = ( 0.0000000 0.2886751 -0.0501499), wk = 0.0312500 k( 23) = ( 0.0000000 0.4330127 -0.0501499), wk = 0.0312500 k( 24) = ( -0.1250000 0.3608439 -0.0501499), wk = 0.0625000 k( 25) = ( -0.1250000 0.5051815 -0.0501499), 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: 145093 G-vectors FFT dimensions: ( 40, 40, 243) Smooth grid: 69507 G-vectors FFT dimensions: ( 30, 30, 192) Largest allocated arrays est. size (Mb) dimensions Kohn-Sham Wavefunctions 0.35 Mb ( 260, 88) NL pseudopotentials 0.81 Mb ( 130, 408) Each V/rho on FFT grid 0.10 Mb ( 6400) Each G-vector array 0.02 Mb ( 2019) G-vector shells 0.01 Mb ( 905) Largest temporary arrays est. size (Mb) dimensions Auxiliary wavefunctions 1.40 Mb ( 260, 352) Each subspace H/S matrix 0.05 Mb ( 58, 58) Each matrix 1.10 Mb ( 408, 2, 88) Arrays for rho mixing 0.78 Mb ( 6400, 8) Check: negative/imaginary core charge= -0.000001 0.000000 Initial potential from superposition of free atoms starting charge 73.97735, renormalised to 74.00000 Starting wfc are 200 randomized atomic wfcs total cpu time spent up to now is 8.3 secs per-process dynamical memory: 45.8 Mb Self-consistent Calculation iteration # 1 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.00E-02, avg # of iterations = 2.3 total cpu time spent up to now is 17.1 secs total energy = -191.45397237 Ry Harris-Foulkes estimate = -194.29831021 Ry estimated scf accuracy < 3.92974392 Ry iteration # 2 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 5.31E-03, avg # of iterations = 4.6 total cpu time spent up to now is 29.7 secs total energy = -190.00856504 Ry Harris-Foulkes estimate = -195.28767732 Ry estimated scf accuracy < 14.36327974 Ry iteration # 3 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 5.31E-03, avg # of iterations = 6.7 total cpu time spent up to now is 44.6 secs total energy = -188.19372995 Ry Harris-Foulkes estimate = -196.98190462 Ry estimated scf accuracy < 85.05440209 Ry iteration # 4 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 5.31E-03, avg # of iterations = 5.6 total cpu time spent up to now is 57.3 secs total energy = -193.25860338 Ry Harris-Foulkes estimate = -193.35157376 Ry estimated scf accuracy < 0.28145176 Ry iteration # 5 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.80E-04, avg # of iterations = 5.3 total cpu time spent up to now is 68.6 secs total energy = -193.31904040 Ry Harris-Foulkes estimate = -193.33456158 Ry estimated scf accuracy < 0.05307784 Ry iteration # 6 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 7.17E-05, avg # of iterations = 5.4 total cpu time spent up to now is 78.3 secs total energy = -193.30822463 Ry Harris-Foulkes estimate = -193.33132628 Ry estimated scf accuracy < 0.26058695 Ry iteration # 7 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap c_bands: 4 eigenvalues not converged ethr = 7.17E-05, avg # of iterations = 8.0 total cpu time spent up to now is 89.0 secs total energy = -193.30872660 Ry Harris-Foulkes estimate = -193.34250375 Ry estimated scf accuracy < 0.90288090 Ry iteration # 8 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 7.17E-05, avg # of iterations = 3.8 total cpu time spent up to now is 96.9 secs total energy = -193.32511826 Ry Harris-Foulkes estimate = -193.32602218 Ry estimated scf accuracy < 0.00228139 Ry iteration # 9 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.08E-06, avg # of iterations = 8.8 total cpu time spent up to now is 113.1 secs total energy = -193.32602717 Ry Harris-Foulkes estimate = -193.32608528 Ry estimated scf accuracy < 0.00021605 Ry iteration # 10 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.92E-07, avg # of iterations = 2.2 total cpu time spent up to now is 121.3 secs total energy = -193.32604198 Ry Harris-Foulkes estimate = -193.32606352 Ry estimated scf accuracy < 0.00004359 Ry iteration # 11 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 5.89E-08, avg # of iterations = 3.4 total cpu time spent up to now is 131.6 secs total energy = -193.32604615 Ry Harris-Foulkes estimate = -193.32606019 Ry estimated scf accuracy < 0.00004476 Ry iteration # 12 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 5.89E-08, avg # of iterations = 2.9 total cpu time spent up to now is 140.4 secs total energy = -193.32605150 Ry Harris-Foulkes estimate = -193.32605866 Ry estimated scf accuracy < 0.00003324 Ry iteration # 13 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 4.49E-08, avg # of iterations = 1.2 total cpu time spent up to now is 147.1 secs total energy = -193.32605308 Ry Harris-Foulkes estimate = -193.32605415 Ry estimated scf accuracy < 0.00000816 Ry iteration # 14 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.10E-08, avg # of iterations = 3.2 total cpu time spent up to now is 155.2 secs total energy = -193.32605358 Ry Harris-Foulkes estimate = -193.32605385 Ry estimated scf accuracy < 0.00000171 Ry iteration # 15 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.30E-09, avg # of iterations = 3.7 total cpu time spent up to now is 164.6 secs total energy = -193.32605393 Ry Harris-Foulkes estimate = -193.32605396 Ry estimated scf accuracy < 0.00000011 Ry iteration # 16 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.46E-10, avg # of iterations = 4.4 total cpu time spent up to now is 176.2 secs total energy = -193.32605397 Ry Harris-Foulkes estimate = -193.32605398 Ry estimated scf accuracy < 0.00000007 Ry iteration # 17 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 9.65E-11, avg # of iterations = 3.8 total cpu time spent up to now is 184.9 secs total energy = -193.32605390 Ry Harris-Foulkes estimate = -193.32605404 Ry estimated scf accuracy < 0.00000387 Ry iteration # 18 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 9.65E-11, avg # of iterations = 3.4 total cpu time spent up to now is 192.8 secs total energy = -193.32605397 Ry Harris-Foulkes estimate = -193.32605397 Ry estimated scf accuracy < 0.00000002 Ry iteration # 19 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.73E-11, avg # of iterations = 2.9 total cpu time spent up to now is 200.4 secs End of self-consistent calculation k = 0.0000 0.0000 0.0000 ( 8657 PWs) bands (ev): -4.7702 -4.7702 -4.7632 -4.7632 -2.8033 -2.8033 -2.6963 -2.6963 -1.4462 -1.4462 -0.9322 -0.9322 -0.3395 -0.3395 0.7318 0.7318 1.0125 1.0125 1.9252 1.9252 4.4831 4.4831 5.5736 5.5736 6.0053 6.0053 7.3669 7.3669 7.3802 7.3802 7.4317 7.4317 7.4493 7.4493 7.7841 7.7841 7.7912 7.7912 7.8425 7.8425 7.9667 7.9667 7.9699 7.9699 8.2444 8.2444 8.6263 8.6263 8.6356 8.6356 8.8362 8.8362 8.8483 8.8483 9.9822 9.9822 10.0443 10.0443 10.0538 10.0538 10.2510 10.2510 10.2516 10.2516 10.9042 10.9042 10.9408 10.9408 10.9581 10.9581 11.0968 11.0968 11.1237 11.1237 11.5043 11.5043 11.6645 11.6645 11.8626 11.8626 11.8711 11.8711 11.9735 11.9735 11.9836 11.9836 12.2964 12.2964 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 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 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 0.0501 ( 8638 PWs) bands (ev): -4.7685 -4.7685 -4.7650 -4.7650 -2.7791 -2.7791 -2.7260 -2.7260 -1.3504 -1.3504 -1.1149 -1.1149 -0.0900 -0.0900 0.3552 0.3552 1.3766 1.3766 1.7622 1.7622 4.6714 4.6714 5.1314 5.1314 6.5244 6.5244 7.2468 7.2468 7.3802 7.3802 7.3943 7.3943 7.4120 7.4120 7.4280 7.4280 7.8293 7.8293 7.8347 7.8347 7.9188 7.9188 7.9224 7.9224 8.6822 8.6822 8.6919 8.6919 8.7859 8.7859 8.7970 8.7970 8.8441 8.8441 9.5600 9.5600 10.0944 10.0944 10.1019 10.1019 10.1965 10.1965 10.1998 10.1998 10.9739 10.9739 11.0024 11.0024 11.0573 11.0573 11.0842 11.0842 11.2241 11.2241 11.4637 11.4637 11.7291 11.7291 11.8889 11.8889 11.9002 11.9002 11.9474 11.9474 11.9562 11.9562 12.0380 12.0380 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 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 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 ( 8633 PWs) bands (ev): -4.5543 -4.5543 -4.5485 -4.5485 -2.5673 -2.5673 -2.4768 -2.4768 -1.2010 -1.2010 -0.7597 -0.7597 -0.1293 -0.1293 0.7403 0.7403 1.1584 1.1584 1.8319 1.8319 4.7217 4.7217 5.3695 5.3695 6.2181 6.2181 6.5054 6.5054 6.5407 6.5407 7.1006 7.1006 7.2894 7.2894 7.3656 7.3656 7.4439 7.4439 7.5482 7.5482 7.6814 7.6814 7.7343 7.7343 7.8836 7.8836 8.3329 8.3329 8.4632 8.4632 8.7551 8.7551 8.9088 8.9088 8.9546 8.9546 9.1807 9.1807 9.4272 9.4272 9.5120 9.5120 9.9966 9.9966 10.1489 10.1489 10.1943 10.1943 10.2199 10.2199 10.6948 10.6948 11.0997 11.0997 11.1721 11.1721 11.9016 11.9016 11.9682 11.9682 12.6260 12.6260 12.6745 12.6745 12.7714 12.7714 12.7948 12.7948 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 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 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.1443 0.0501 ( 8626 PWs) bands (ev): -4.5528 -4.5528 -4.5499 -4.5499 -2.5465 -2.5465 -2.5015 -2.5015 -1.1167 -1.1167 -0.9110 -0.9110 0.0800 0.0800 0.4618 0.4618 1.4125 1.4125 1.7107 1.7107 4.8499 4.8499 5.1543 5.1543 6.4053 6.4053 6.4927 6.4927 6.6116 6.6116 6.9375 6.9375 7.3114 7.3114 7.3649 7.3649 7.3762 7.3762 7.4883 7.4883 7.6508 7.6508 7.8006 7.8006 7.9999 7.9999 8.3240 8.3240 8.5710 8.5710 8.5999 8.5999 8.7812 8.7812 8.9082 8.9082 9.3564 9.3564 9.6551 9.6551 9.6810 9.6810 9.8095 9.8095 9.9262 9.9262 9.9799 9.9799 10.4532 10.4532 10.6292 10.6292 11.1603 11.1603 11.2049 11.2049 11.9211 11.9211 11.9641 11.9641 12.6361 12.6361 12.6977 12.6977 12.7178 12.7178 12.7498 12.7498 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 0.1658 0.1658 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 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.2887-0.0000 ( 8668 PWs) bands (ev): -3.9353 -3.9353 -3.9323 -3.9323 -1.8925 -1.8925 -1.8429 -1.8429 -0.5646 -0.5646 -0.3310 -0.3310 0.3627 0.3627 0.7303 0.7303 1.4460 1.4460 1.6613 1.6613 4.3611 4.3611 4.4323 4.4323 5.1668 5.1668 5.2451 5.2451 5.8411 5.8411 6.3298 6.3298 6.4975 6.4975 6.7931 6.7931 6.8258 6.8258 7.0071 7.0071 7.2704 7.2704 7.4897 7.4897 7.5828 7.5828 7.5920 7.5920 7.7694 7.7694 7.9797 7.9797 8.0138 8.0138 8.2038 8.2038 8.8142 8.8142 8.9643 8.9643 9.0122 9.0122 9.1209 9.1209 9.7058 9.7058 9.8086 9.8086 10.0930 10.0930 10.1628 10.1628 10.3922 10.3922 10.5061 10.5061 11.2634 11.2634 11.4209 11.4209 12.2780 12.2780 12.6656 12.6656 12.7679 12.7679 13.3331 13.3331 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 1.0000 1.0000 1.0000 1.0000 0.9462 0.9462 0.0041 0.0041 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 0.0501 ( 8669 PWs) bands (ev): -3.9345 -3.9345 -3.9330 -3.9330 -1.8807 -1.8807 -1.8560 -1.8560 -0.5153 -0.5153 -0.4014 -0.4014 0.4583 0.4583 0.6366 0.6366 1.5112 1.5112 1.6162 1.6162 4.3788 4.3788 4.4144 4.4144 5.1835 5.1835 5.2221 5.2221 5.9192 5.9192 6.1184 6.1184 6.7590 6.7590 6.8007 6.8007 6.8171 6.8171 7.0541 7.0541 7.1096 7.1096 7.2360 7.2360 7.6427 7.6427 7.7758 7.7758 7.7914 7.7914 7.9141 7.9141 8.2412 8.2412 8.2606 8.2606 8.5558 8.5558 8.6046 8.6046 9.2314 9.2314 9.4904 9.4904 9.5362 9.5362 9.7571 9.7571 10.1948 10.1948 10.2113 10.2113 10.3413 10.3413 10.3852 10.3852 11.3124 11.3124 11.3911 11.3911 12.3505 12.3505 12.5115 12.5115 12.9865 12.9865 13.3185 13.3199 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 1.0000 1.0000 1.0000 1.0000 0.9987 0.9987 0.9672 0.9672 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 ( 8674 PWs) bands (ev): -3.0504 -3.0504 -3.0500 -3.0500 -0.9097 -0.9097 -0.8955 -0.8955 -0.0683 -0.0683 0.0279 0.0279 0.6830 0.6830 0.8487 0.8487 1.4609 1.4609 1.5685 1.5685 2.7227 2.7227 2.8108 2.8108 4.5731 4.5731 4.7332 4.7332 4.8302 4.8302 4.9708 4.9708 6.0608 6.0608 6.3223 6.3223 6.3575 6.3575 6.4305 6.4305 6.6438 6.6438 6.9882 6.9882 7.2308 7.2308 7.2759 7.2759 7.5989 7.5989 7.6610 7.6610 7.8147 7.8147 7.9188 7.9188 8.6604 8.6604 8.7005 8.7005 8.8033 8.8033 9.1201 9.1201 9.1704 9.1704 9.7825 9.7825 9.8306 9.8306 9.9362 9.9362 10.3964 10.3964 10.4455 10.4455 10.7214 10.7214 10.9710 10.9710 11.6304 11.6304 11.9694 11.9694 12.2145 12.2145 13.4515 13.4515 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 1.0000 1.0000 1.0000 1.0000 0.9282 0.9282 0.2590 0.2590 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 0.0501 ( 8659 PWs) bands (ev): -3.0503 -3.0503 -3.0501 -3.0501 -0.9063 -0.9063 -0.8992 -0.8992 -0.0465 -0.0465 0.0012 0.0012 0.7246 0.7246 0.8066 0.8066 1.4905 1.4905 1.5438 1.5438 2.7442 2.7442 2.7882 2.7882 4.6322 4.6322 4.7192 4.7192 4.8329 4.8329 4.8938 4.8938 6.1973 6.1973 6.3306 6.3306 6.3480 6.3480 6.3914 6.3914 6.6521 6.6521 6.7779 6.7779 7.3325 7.3325 7.3905 7.3905 7.4885 7.4885 7.5309 7.5309 8.0454 8.0454 8.0982 8.0982 8.3794 8.3794 8.4458 8.4458 9.1358 9.1358 9.1665 9.1665 9.1793 9.1793 9.5137 9.5137 9.9447 9.9447 10.1677 10.1677 10.2340 10.2340 10.3713 10.3713 10.8177 10.8177 10.9294 10.9294 11.6693 11.6693 11.8000 11.8000 12.5173 12.5173 13.0019 13.0019 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 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9880 0.9880 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 ( 8712 PWs) bands (ev): -2.4787 -2.4787 -2.4784 -2.4784 -0.2627 -0.2627 -0.1877 -0.1877 -0.1135 -0.1135 -0.0319 -0.0319 0.8544 0.8544 0.9822 0.9822 1.0140 1.0140 1.2247 1.2247 2.2345 2.2345 2.4179 2.4179 4.1388 4.1388 4.2100 4.2100 4.3801 4.3801 4.6564 4.6564 5.7423 5.7423 6.1010 6.1010 6.1478 6.1478 6.1820 6.1820 6.1943 6.1943 7.0282 7.0282 7.1078 7.1078 7.4132 7.4132 7.5288 7.5288 7.5505 7.5505 7.6834 7.6834 7.9827 7.9827 8.4617 8.4617 8.6551 8.6551 8.7381 8.7381 9.0655 9.0655 9.0750 9.0750 9.7060 9.7060 9.8846 9.8846 9.9491 9.9491 10.4694 10.4694 10.5078 10.5078 10.5583 10.5583 10.8478 10.8478 11.4280 11.4280 11.7255 11.7255 11.9401 11.9401 13.3944 13.3944 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 1.0000 1.0000 1.0000 1.0000 0.0569 0.0569 0.0036 0.0036 0.0001 0.0001 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 0.0501 ( 8696 PWs) bands (ev): -2.4786 -2.4786 -2.4785 -2.4785 -0.2499 -0.2499 -0.2160 -0.2160 -0.0835 -0.0835 -0.0463 -0.0463 0.8701 0.8701 0.9179 0.9179 1.0970 1.0970 1.1860 1.1860 2.2808 2.2808 2.3721 2.3721 4.1520 4.1520 4.1847 4.1847 4.4565 4.4565 4.5916 4.5916 5.7816 5.7816 5.9078 5.9078 6.1572 6.1572 6.1775 6.1775 6.4730 6.4730 6.8215 6.8215 7.1696 7.1696 7.3384 7.3384 7.4911 7.4911 7.5407 7.5407 7.9357 7.9357 8.0922 8.0922 8.2958 8.2958 8.3282 8.3282 9.0710 9.0710 9.0736 9.0736 9.1192 9.1192 9.5274 9.5274 9.8619 9.8619 10.1771 10.1771 10.2488 10.2488 10.4607 10.4607 10.7081 10.7081 10.8146 10.8146 11.4580 11.4580 11.5645 11.5645 12.2787 12.2787 12.8377 12.8377 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 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.1027 0.1027 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 ( 8639 PWs) bands (ev): -4.1359 -4.1359 -4.1321 -4.1321 -2.1113 -2.1113 -2.0490 -2.0490 -0.7550 -0.7550 -0.4538 -0.4538 0.2290 0.2290 0.7338 0.7338 1.3844 1.3844 1.6929 1.6929 4.9327 4.9327 5.0702 5.0702 5.3381 5.3381 5.3451 5.3451 6.2587 6.2587 6.3502 6.3502 6.5147 6.5147 6.8373 6.8373 6.9601 6.9601 7.1332 7.1332 7.2683 7.2683 7.5415 7.5415 7.5904 7.5904 7.7452 7.7452 7.8980 7.8980 8.2222 8.2222 8.2394 8.2394 8.5943 8.5943 8.7667 8.7667 8.8641 8.8641 8.9391 8.9391 9.5696 9.5696 9.5869 9.5869 9.7288 9.7288 9.9492 9.9492 10.1821 10.1821 10.3562 10.3562 10.9549 10.9549 12.0380 12.0380 12.2059 12.2059 12.6222 12.6222 12.6411 12.6411 13.3485 13.3485 13.3685 13.3690 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 1.0000 1.0000 1.0000 1.0000 0.9960 0.9960 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 0.0501 ( 8635 PWs) bands (ev): -4.1350 -4.1350 -4.1330 -4.1330 -2.0967 -2.0967 -2.0656 -2.0656 -0.6936 -0.6936 -0.5488 -0.5488 0.3591 0.3591 0.5991 0.5991 1.4847 1.4847 1.6322 1.6322 4.9660 4.9660 5.0348 5.0348 5.3383 5.3383 5.3442 5.3442 6.2698 6.2698 6.3072 6.3072 6.6377 6.6377 6.8650 6.8650 6.8860 6.8860 6.9270 6.9270 7.4599 7.4599 7.4929 7.4929 7.6441 7.6441 7.8414 7.8414 7.9706 7.9706 8.0646 8.0646 8.2041 8.2041 8.3705 8.3705 8.8601 8.8601 8.9373 8.9373 9.1080 9.1080 9.3733 9.3733 9.7192 9.7192 9.7569 9.7569 9.8635 9.8635 10.0762 10.0762 10.5625 10.5625 10.8342 10.8342 12.0733 12.0733 12.1543 12.1543 12.6680 12.6680 12.6831 12.6831 13.3724 13.3724 13.4136 13.4151 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 1.0000 1.0000 1.0000 1.0000 0.0001 0.0001 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 ( 8668 PWs) bands (ev): -3.3707 -3.3707 -3.3694 -3.3694 -1.2688 -1.2688 -1.2486 -1.2486 -0.1020 -0.1020 -0.0325 -0.0325 0.6510 0.6510 0.7408 0.7408 1.5553 1.5553 1.6088 1.6088 3.5154 3.5154 3.5485 3.5485 4.9358 4.9358 5.0029 5.0029 5.3355 5.3355 5.5602 5.5602 5.6830 5.6830 5.7374 5.7374 6.3508 6.3508 6.4623 6.4623 6.6088 6.6088 7.0644 7.0644 7.1659 7.1659 7.3800 7.3800 7.6606 7.6606 7.6856 7.6856 7.9260 7.9260 8.0349 8.0349 8.1380 8.1380 8.3455 8.3455 8.9750 8.9750 9.1246 9.1246 9.2416 9.2416 9.3802 9.3802 9.6961 9.6961 10.0541 10.0541 10.1046 10.1046 10.4618 10.4618 11.7446 11.7446 11.8932 11.8932 12.7910 12.7910 13.0599 13.0599 13.1366 13.1366 13.3125 13.3125 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0954 0.0954 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 0.0501 ( 8681 PWs) bands (ev): -3.3704 -3.3704 -3.3697 -3.3697 -1.2640 -1.2640 -1.2536 -1.2536 -0.0856 -0.0856 -0.0506 -0.0506 0.6739 0.6739 0.7187 0.7187 1.5687 1.5687 1.5966 1.5966 3.5235 3.5235 3.5401 3.5401 4.9497 4.9497 4.9834 4.9834 5.3841 5.3841 5.4905 5.4905 5.7081 5.7081 5.7304 5.7304 6.3775 6.3775 6.4328 6.4328 6.6931 6.6931 6.8882 6.8882 7.2945 7.2945 7.3753 7.3753 7.6579 7.6579 7.6919 7.6919 7.8794 7.8794 7.9773 7.9773 8.2441 8.2441 8.3395 8.3395 8.9711 8.9711 9.0347 9.0347 9.3166 9.3166 9.4204 9.4204 9.6961 9.6961 9.8751 9.8751 10.2837 10.2837 10.4268 10.4268 11.7730 11.7730 11.8480 11.8480 12.8173 12.8173 12.9251 12.9251 13.2984 13.2984 13.3789 13.3791 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 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.5803 0.5803 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 ( 8688 PWs) bands (ev): -2.5467 -2.5467 -2.5460 -2.5460 -0.3185 -0.3185 -0.2581 -0.2581 -0.0075 -0.0075 0.1056 0.1056 0.8277 0.8277 0.9758 0.9758 1.2642 1.2642 1.3951 1.3951 2.4610 2.4610 2.5356 2.5356 4.4058 4.4058 4.4111 4.4111 4.4977 4.4977 4.6492 4.6492 5.3096 5.3096 5.3702 5.3702 5.9670 5.9670 6.0948 6.0948 6.2352 6.2352 6.6160 6.6160 6.7146 6.7146 7.2576 7.2576 7.2753 7.2753 7.6784 7.6784 7.8161 7.8161 8.0755 8.0755 8.1587 8.1587 8.1939 8.1939 8.4628 8.4628 9.0218 9.0218 9.0576 9.0576 9.3075 9.3075 9.6423 9.6423 9.9155 9.9155 10.1461 10.1461 10.6222 10.6222 11.4251 11.4251 11.6675 11.6675 12.5074 12.5074 12.7069 12.7069 12.7866 12.7866 13.8033 13.8033 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 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 0.0501 ( 8693 PWs) bands (ev): -2.5467 -2.5467 -2.5461 -2.5461 -0.3064 -0.3064 -0.2764 -0.2764 0.0228 0.0228 0.0791 0.0791 0.8602 0.8602 0.9320 0.9320 1.3043 1.3043 1.3679 1.3679 2.4793 2.4793 2.5172 2.5172 4.4005 4.4005 4.4080 4.4080 4.5393 4.5393 4.6131 4.6131 5.3286 5.3286 5.3588 5.3588 5.9835 5.9835 6.0398 6.0398 6.3133 6.3133 6.4596 6.4596 6.9034 6.9034 7.1126 7.1126 7.4122 7.4122 7.5806 7.5806 7.8557 7.8557 7.9536 7.9536 8.1991 8.1991 8.2584 8.2584 8.5563 8.5563 8.8010 8.8010 9.2170 9.2170 9.2979 9.2979 9.6757 9.6757 9.7972 9.7972 10.2972 10.2972 10.5142 10.5142 11.5033 11.5033 11.6213 11.6213 12.5187 12.5187 12.5819 12.5819 13.0234 13.0234 13.3995 13.3995 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 1.0000 1.0000 1.0000 1.0000 0.9999 0.9999 0.0022 0.0022 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 ( 8695 PWs) bands (ev): -2.6085 -2.6085 -2.6076 -2.6076 -0.3751 -0.3751 -0.3663 -0.3663 0.2106 0.2106 0.2258 0.2258 0.8591 0.8591 0.8798 0.8798 1.4709 1.4709 1.5064 1.5064 2.9555 2.9555 2.9623 2.9623 4.0067 4.0067 4.0263 4.0263 4.8199 4.8199 4.8376 4.8376 5.1029 5.1029 5.1624 5.1624 5.5165 5.5165 5.6839 5.6839 6.4209 6.4209 6.4666 6.4666 6.7504 6.7504 7.0277 7.0277 7.1528 7.1528 7.5366 7.5366 7.7951 7.7951 7.8259 7.8259 7.8938 7.8938 8.2888 8.2888 8.4054 8.4054 8.4364 8.4364 8.8012 8.8012 9.3184 9.3184 9.8125 9.8125 9.9199 9.9199 9.9336 9.9336 10.3813 10.3813 12.4424 12.4424 12.6261 12.6261 12.9615 12.9615 13.2011 13.2011 13.9521 13.9521 14.1757 14.1757 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 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9752 0.9752 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 0.0501 ( 8695 PWs) bands (ev): -2.6085 -2.6085 -2.6076 -2.6076 -0.3750 -0.3750 -0.3663 -0.3663 0.2107 0.2107 0.2257 0.2257 0.8641 0.8641 0.8744 0.8744 1.4781 1.4781 1.4995 1.4995 2.9557 2.9557 2.9622 2.9622 4.0109 4.0109 4.0218 4.0218 4.8203 4.8203 4.8365 4.8365 5.1168 5.1168 5.1483 5.1483 5.5542 5.5542 5.6371 5.6371 6.4248 6.4248 6.4635 6.4635 6.8191 6.8191 6.9574 6.9574 7.2210 7.2210 7.3943 7.3943 7.8189 7.8189 7.8258 7.8258 8.0264 8.0264 8.2160 8.2160 8.3962 8.3962 8.4217 8.4217 8.9197 8.9197 9.1658 9.1658 9.8223 9.8223 9.8862 9.8862 10.0956 10.0956 10.2995 10.2995 12.4824 12.4824 12.5727 12.5727 13.0318 13.0318 13.1607 13.1607 13.9177 13.9177 14.0750 14.0750 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 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 0.0000 0.0000 0.0000 0.0000 k = 0.2500 0.5774-0.0000 ( 8711 PWs) bands (ev): -2.1691 -2.1691 -2.1676 -2.1676 0.2124 0.2124 0.2539 0.2539 0.2575 0.2575 0.3047 0.3047 1.0059 1.0059 1.0095 1.0095 1.1679 1.1679 1.1808 1.1808 2.6033 2.6033 2.6096 2.6096 3.7609 3.7609 3.7640 3.7640 4.2803 4.2803 4.3010 4.3010 4.8510 4.8510 4.9564 4.9564 5.7819 5.7819 5.8074 5.8074 5.9756 5.9756 6.0356 6.0356 6.3844 6.3844 6.9266 6.9266 7.0265 7.0265 7.4826 7.4826 7.5250 7.5250 7.5408 7.5408 8.0995 8.0995 8.1532 8.1532 8.2595 8.2595 8.3471 8.3471 8.8418 8.8418 9.1299 9.1299 9.7396 9.7396 9.9889 9.9889 10.0430 10.0430 10.3386 10.3386 12.5746 12.5746 12.6630 12.6630 13.3826 13.3826 13.8808 13.8808 13.9109 13.9109 14.0050 14.0050 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 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9989 0.9989 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 0.0501 ( 8718 PWs) bands (ev): -2.1691 -2.1691 -2.1676 -2.1676 0.2163 0.2163 0.2361 0.2361 0.2768 0.2768 0.2992 0.2992 1.0066 1.0066 1.0087 1.0087 1.1706 1.1706 1.1783 1.1783 2.6034 2.6034 2.6096 2.6096 3.7612 3.7612 3.7637 3.7637 4.2815 4.2815 4.2994 4.2994 4.8750 4.8750 4.9274 4.9274 5.7921 5.7921 5.8053 5.8053 5.9850 5.9850 6.0257 6.0257 6.4603 6.4603 6.6741 6.6741 7.2761 7.2761 7.4526 7.4526 7.5120 7.5120 7.5350 7.5350 8.1060 8.1060 8.1781 8.1781 8.2168 8.2168 8.2811 8.2811 8.9448 8.9448 9.0795 9.0795 9.7745 9.7745 9.8725 9.8725 10.1697 10.1697 10.2908 10.2908 12.5955 12.5955 12.6397 12.6397 13.4738 13.4738 13.7104 13.7104 13.9158 13.9158 13.9873 13.9873 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 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 k = 0.0000 0.1443-0.0501 ( 8626 PWs) bands (ev): -4.5528 -4.5528 -4.5499 -4.5499 -2.5465 -2.5465 -2.5015 -2.5015 -1.1167 -1.1167 -0.9110 -0.9110 0.0800 0.0800 0.4618 0.4618 1.4125 1.4125 1.7107 1.7107 4.8499 4.8499 5.1543 5.1543 6.4053 6.4053 6.4927 6.4927 6.6116 6.6116 6.9375 6.9375 7.3114 7.3114 7.3650 7.3650 7.3762 7.3762 7.4883 7.4883 7.6508 7.6508 7.8006 7.8006 7.9999 7.9999 8.3240 8.3240 8.5710 8.5710 8.5999 8.5999 8.7812 8.7812 8.9083 8.9083 9.3564 9.3564 9.6551 9.6551 9.6810 9.6810 9.8095 9.8095 9.9262 9.9262 9.9798 9.9798 10.4532 10.4532 10.6292 10.6292 11.1604 11.1604 11.2049 11.2049 11.9211 11.9211 11.9641 11.9641 12.6361 12.6361 12.6977 12.6977 12.7178 12.7178 12.7498 12.7498 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 0.1657 0.1657 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 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.2887-0.0501 ( 8669 PWs) bands (ev): -3.9345 -3.9345 -3.9330 -3.9330 -1.8807 -1.8807 -1.8560 -1.8560 -0.5153 -0.5153 -0.4014 -0.4014 0.4583 0.4583 0.6366 0.6366 1.5112 1.5112 1.6162 1.6162 4.3788 4.3788 4.4144 4.4144 5.1835 5.1835 5.2221 5.2221 5.9192 5.9192 6.1184 6.1184 6.7590 6.7590 6.8007 6.8007 6.8171 6.8171 7.0541 7.0541 7.1096 7.1096 7.2360 7.2360 7.6427 7.6427 7.7758 7.7758 7.7914 7.7914 7.9141 7.9141 8.2412 8.2412 8.2606 8.2606 8.5559 8.5559 8.6045 8.6045 9.2314 9.2314 9.4904 9.4904 9.5362 9.5362 9.7571 9.7571 10.1948 10.1948 10.2113 10.2113 10.3413 10.3413 10.3852 10.3852 11.3123 11.3123 11.3911 11.3911 12.3505 12.3505 12.5114 12.5114 12.9866 12.9866 13.3180 13.3185 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 1.0000 1.0000 1.0000 1.0000 0.9987 0.9987 0.9671 0.9671 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 0.4330-0.0501 ( 8659 PWs) bands (ev): -3.0503 -3.0503 -3.0501 -3.0501 -0.9063 -0.9063 -0.8992 -0.8992 -0.0465 -0.0465 0.0012 0.0012 0.7246 0.7246 0.8066 0.8066 1.4905 1.4905 1.5438 1.5438 2.7442 2.7442 2.7882 2.7882 4.6321 4.6321 4.7192 4.7192 4.8329 4.8329 4.8938 4.8938 6.1973 6.1973 6.3306 6.3306 6.3480 6.3480 6.3914 6.3914 6.6521 6.6521 6.7779 6.7779 7.3325 7.3325 7.3905 7.3905 7.4885 7.4885 7.5309 7.5309 8.0454 8.0454 8.0982 8.0982 8.3794 8.3794 8.4458 8.4458 9.1358 9.1358 9.1665 9.1665 9.1793 9.1793 9.5137 9.5137 9.9447 9.9447 10.1677 10.1677 10.2340 10.2340 10.3713 10.3713 10.8177 10.8177 10.9295 10.9295 11.6693 11.6693 11.8000 11.8000 12.5173 12.5173 13.0019 13.0019 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 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9880 0.9880 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 0.3608-0.0501 ( 8681 PWs) bands (ev): -3.3704 -3.3704 -3.3697 -3.3697 -1.2640 -1.2640 -1.2536 -1.2536 -0.0856 -0.0856 -0.0506 -0.0506 0.6739 0.6739 0.7186 0.7186 1.5687 1.5687 1.5966 1.5966 3.5235 3.5235 3.5401 3.5401 4.9497 4.9497 4.9834 4.9834 5.3841 5.3841 5.4904 5.4904 5.7081 5.7081 5.7304 5.7304 6.3775 6.3775 6.4328 6.4328 6.6931 6.6931 6.8882 6.8882 7.2945 7.2945 7.3754 7.3754 7.6578 7.6578 7.6919 7.6919 7.8794 7.8794 7.9773 7.9773 8.2440 8.2440 8.3396 8.3396 8.9711 8.9711 9.0347 9.0347 9.3165 9.3165 9.4204 9.4204 9.6961 9.6961 9.8751 9.8751 10.2837 10.2837 10.4268 10.4268 11.7730 11.7730 11.8480 11.8480 12.8173 12.8173 12.9250 12.9250 13.2985 13.2986 13.3788 13.3788 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 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.5801 0.5801 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 0.5052-0.0501 ( 8693 PWs) bands (ev): -2.5467 -2.5467 -2.5461 -2.5461 -0.3064 -0.3064 -0.2764 -0.2764 0.0228 0.0228 0.0791 0.0791 0.8602 0.8602 0.9320 0.9320 1.3043 1.3043 1.3679 1.3679 2.4793 2.4793 2.5172 2.5172 4.4005 4.4005 4.4080 4.4080 4.5393 4.5393 4.6131 4.6131 5.3286 5.3286 5.3588 5.3588 5.9835 5.9835 6.0398 6.0398 6.3133 6.3133 6.4596 6.4596 6.9034 6.9034 7.1126 7.1126 7.4122 7.4122 7.5806 7.5806 7.8557 7.8557 7.9536 7.9536 8.1990 8.1990 8.2584 8.2584 8.5563 8.5563 8.8010 8.8010 9.2170 9.2170 9.2980 9.2980 9.6757 9.6757 9.7972 9.7972 10.2972 10.2972 10.5142 10.5142 11.5033 11.5033 11.6213 11.6213 12.5187 12.5187 12.5819 12.5819 13.0234 13.0234 13.3995 13.3995 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 1.0000 1.0000 1.0000 1.0000 0.9999 0.9999 0.0022 0.0022 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 10.4312 ev ! total energy = -193.32605397 Ry Harris-Foulkes estimate = -193.32605397 Ry estimated scf accuracy < 5.9E-09 Ry The total energy is the sum of the following terms: one-electron contribution = 59.70998097 Ry hartree contribution = 21.18347397 Ry xc contribution = -88.40293474 Ry ewald contribution = -185.81617238 Ry smearing contrib. (-TS) = -0.00040179 Ry convergence has been achieved in 19 iterations Writing output data file Zr2Al3C5.save init_run : 5.72s CPU 5.93s WALL ( 1 calls) electrons : 189.79s CPU 192.14s WALL ( 1 calls) Called by init_run: wfcinit : 5.29s CPU 5.44s WALL ( 1 calls) potinit : 0.04s CPU 0.04s WALL ( 1 calls) Called by electrons: c_bands : 164.91s CPU 166.87s WALL ( 19 calls) sum_band : 23.00s CPU 23.33s WALL ( 19 calls) v_of_rho : 0.12s CPU 0.11s WALL ( 20 calls) v_h : 0.01s CPU 0.01s WALL ( 20 calls) v_xc : 0.11s CPU 0.10s WALL ( 20 calls) newd : 1.67s CPU 1.69s WALL ( 20 calls) mix_rho : 0.08s CPU 0.09s WALL ( 19 calls) Called by c_bands: init_us_2 : 0.53s CPU 0.42s WALL ( 975 calls) cegterg : 159.92s CPU 161.46s WALL ( 475 calls) Called by sum_band: sum_band:bec : 3.85s CPU 3.86s WALL ( 475 calls) addusdens : 0.60s CPU 0.60s WALL ( 19 calls) Called by *egterg: h_psi : 94.69s CPU 96.25s WALL ( 2542 calls) s_psi : 9.27s CPU 9.25s WALL ( 2542 calls) g_psi : 0.13s CPU 0.11s WALL ( 2042 calls) cdiaghg : 45.14s CPU 45.28s WALL ( 2517 calls) cegterg:over : 5.66s CPU 5.71s WALL ( 2042 calls) cegterg:upda : 3.95s CPU 3.96s WALL ( 2042 calls) cegterg:last : 1.44s CPU 1.51s WALL ( 498 calls) cdiaghg:chol : 1.97s CPU 2.08s WALL ( 2517 calls) cdiaghg:inve : 1.43s CPU 1.42s WALL ( 2517 calls) cdiaghg:para : 2.89s CPU 2.85s WALL ( 5034 calls) Called by h_psi: h_psi:vloc : 74.68s CPU 76.12s WALL ( 2542 calls) h_psi:vnl : 19.88s CPU 19.99s WALL ( 2542 calls) add_vuspsi : 9.71s CPU 9.83s WALL ( 2542 calls) General routines calbec : 13.59s CPU 13.64s WALL ( 3017 calls) fft : 0.26s CPU 0.28s WALL ( 604 calls) ffts : 0.05s CPU 0.05s WALL ( 156 calls) fftw : 85.31s CPU 87.14s WALL ( 564952 calls) interpolate : 0.11s CPU 0.12s WALL ( 156 calls) Parallel routines fft_scatter : 58.02s CPU 59.49s WALL ( 565712 calls) PWSCF : 3m20.93s CPU 3m26.92s WALL This run was terminated on: 4:30:57 31Jan2017 =------------------------------------------------------------------------------= JOB DONE. =------------------------------------------------------------------------------=