Program PWSCF v.5.3.0 (svn rev. 11974) starts on 5Jan2017 at 17:30:52 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 Mg.rel-pbe-spnl-rrkjus_psl.1.0.0.UPF: wavefunction(s) 2P 2P renormalized 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 65 39 11 2082 981 154 Max 66 40 12 2085 1005 157 Sum 2347 1417 421 74969 35749 5601 bravais-lattice index = 14 lattice parameter (alat) = 9.3817 a.u. unit-cell volume = 583.8932 (a.u.)^3 number of atoms/cell = 6 number of atomic types = 2 number of electrons = 64.00 number of Kohn-Sham states= 76 kinetic-energy cutoff = 59.0000 Ry charge density cutoff = 386.0000 Ry convergence threshold = 1.0E-08 mixing beta = 0.7000 number of iterations used = 8 plain mixing Exchange-correlation = PBE ( 1 4 3 4 0 0) Non magnetic calculation with spin-orbit celldm(1)= 9.381727 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 Mg read from file: /users/gautes/Pseudo/Mg.rel-pbe-spnl-rrkjus_psl.1.0.0.UPF MD5 check sum: 99618f2d1dea131ec68d28ce241ef835 Pseudo is Ultrasoft + core correction, Zval = 10.0 Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9656 Using radial grid of 1129 points, 6 beta functions with: l(1) = 0 l(2) = 0 l(3) = 1 l(4) = 1 l(5) = 1 l(6) = 1 Q(r) pseudized with 0 coefficients PseudoPot. # 2 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 Mg 10.00 24.30500 Mg( 1.00) Cu 11.00 63.54600 Cu( 1.00) 12 Sym. Ops., with inversion, found (10 have fractional translation) 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 ) f =( 0.0000000 ) ( 1 -1 0 ) ( -0.5000000 ) ( 1 0 -1 ) ( 0.5000000 ) cart. s( 2) = ( 1.0000000 -0.0000000 -0.0000000 ) f =( 0.0000000 ) ( 0.0000000 -1.0000000 -0.0000000 ) ( -0.2886751 ) ( 0.0000000 0.0000000 -1.0000000 ) ( 0.4082483 ) isym = 3 120 deg rotation - cryst. axis [0,0,1] cryst. s( 3) = ( -1 1 0 ) f =( 0.5000000 ) ( -1 0 0 ) ( 0.0000000 ) ( -1 0 1 ) ( 0.0000000 ) cart. s( 3) = ( -0.5000000 -0.8660254 0.0000000 ) f =( 0.5000000 ) ( 0.8660254 -0.5000000 0.0000000 ) ( 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) ( 0.0000000 ) isym = 4 120 deg rotation - cryst. axis [0,0,-1] cryst. s( 4) = ( 0 -1 0 ) f =( 0.0000000 ) ( 1 -1 0 ) ( 0.5000000 ) ( 0 -1 1 ) ( 0.0000000 ) cart. s( 4) = ( -0.5000000 0.8660254 0.0000000 ) f =( 0.2500000 ) ( -0.8660254 -0.5000000 0.0000000 ) ( 0.4330127 ) ( 0.0000000 0.0000000 1.0000000 ) ( 0.0000000 ) isym = 5 180 deg rotation - cryst. axis [0,1,0] cryst. s( 5) = ( 0 -1 0 ) f =( -0.5000000 ) ( -1 0 0 ) ( -0.5000000 ) ( 0 0 -1 ) ( 0.5000000 ) cart. s( 5) = ( -0.5000000 -0.8660254 0.0000000 ) f =( -0.5000000 ) ( -0.8660254 0.5000000 -0.0000000 ) ( -0.2886751 ) ( 0.0000000 0.0000000 -1.0000000 ) ( 0.4082483 ) isym = 6 180 deg rotation - cryst. axis [1,1,0] cryst. s( 6) = ( -1 1 0 ) f =( -0.5000000 ) ( 0 1 0 ) ( 0.0000000 ) ( 0 1 -1 ) ( 0.5000000 ) cart. s( 6) = ( -0.5000000 0.8660254 -0.0000000 ) f =( -0.2500000 ) ( 0.8660254 0.5000000 -0.0000000 ) ( 0.1443376 ) ( 0.0000000 0.0000000 -1.0000000 ) ( 0.4082483 ) isym = 7 inversion cryst. s( 7) = ( -1 0 0 ) f =( -0.5000000 ) ( 0 -1 0 ) ( -0.5000000 ) ( 0 0 -1 ) ( 0.5000000 ) cart. s( 7) = ( -1.0000000 0.0000000 0.0000000 ) f =( -0.5000000 ) ( 0.0000000 -1.0000000 -0.0000000 ) ( -0.2886751 ) ( 0.0000000 0.0000000 -1.0000000 ) ( 0.4082483 ) isym = 8 inv. 180 deg rotation - cart. axis [1,0,0] cryst. s( 8) = ( -1 0 0 ) f =( 0.5000000 ) ( -1 1 0 ) ( 0.0000000 ) ( -1 0 1 ) ( 0.0000000 ) cart. s( 8) = ( -1.0000000 0.0000000 0.0000000 ) f =( 0.5000000 ) ( 0.0000000 1.0000000 0.0000000 ) ( 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) ( 0.0000000 ) isym = 9 inv. 120 deg rotation - cryst. axis [0,0,1] cryst. s( 9) = ( 1 -1 0 ) f =( 0.0000000 ) ( 1 0 0 ) ( -0.5000000 ) ( 1 0 -1 ) ( 0.5000000 ) cart. s( 9) = ( 0.5000000 0.8660254 -0.0000000 ) f =( 0.0000000 ) ( -0.8660254 0.5000000 -0.0000000 ) ( -0.2886751 ) ( 0.0000000 0.0000000 -1.0000000 ) ( 0.4082483 ) isym = 10 inv. 120 deg rotation - cryst. axis [0,0,-1] cryst. s(10) = ( 0 1 0 ) f =( -0.5000000 ) ( -1 1 0 ) ( 0.0000000 ) ( 0 1 -1 ) ( 0.5000000 ) cart. s(10) = ( 0.5000000 -0.8660254 0.0000000 ) f =( -0.2500000 ) ( 0.8660254 0.5000000 -0.0000000 ) ( 0.1443376 ) ( 0.0000000 0.0000000 -1.0000000 ) ( 0.4082483 ) 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 ) f =( 0.0000000 ) ( 0 -1 0 ) ( 0.5000000 ) ( 0 -1 1 ) ( 0.0000000 ) cart. s(12) = ( 0.5000000 -0.8660254 0.0000000 ) f =( 0.2500000 ) ( -0.8660254 -0.5000000 0.0000000 ) ( 0.4330127 ) ( 0.0000000 0.0000000 1.0000000 ) ( 0.0000000 ) 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= 32 Fermi-Dirac smearing, width (Ry)= 0.0010 cart. coord. in units 2pi/alat k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0046296 k( 2) = ( 0.0000000 0.0000000 0.2041241), wk = 0.0092593 k( 3) = ( 0.0000000 0.0000000 0.4082483), wk = 0.0092593 k( 4) = ( 0.0000000 0.0000000 -0.6123724), wk = 0.0046296 k( 5) = ( 0.0000000 0.1924501 -0.0680414), wk = 0.0277778 k( 6) = ( 0.0000000 0.1924501 0.1360828), wk = 0.0277778 k( 7) = ( 0.0000000 0.1924501 0.3402069), wk = 0.0277778 k( 8) = ( 0.0000000 0.1924501 -0.6804138), wk = 0.0277778 k( 9) = ( 0.0000000 0.1924501 -0.4762897), wk = 0.0277778 k( 10) = ( 0.0000000 0.1924501 -0.2721655), wk = 0.0277778 k( 11) = ( 0.0000000 0.3849002 -0.1360828), wk = 0.0277778 k( 12) = ( 0.0000000 0.3849002 0.0680414), wk = 0.0277778 k( 13) = ( 0.0000000 0.3849002 0.2721655), wk = 0.0277778 k( 14) = ( 0.0000000 0.3849002 -0.7484552), wk = 0.0277778 k( 15) = ( 0.0000000 0.3849002 -0.5443311), wk = 0.0277778 k( 16) = ( 0.0000000 0.3849002 -0.3402069), wk = 0.0277778 k( 17) = ( 0.0000000 -0.5773503 0.2041241), wk = 0.0138889 k( 18) = ( 0.0000000 -0.5773503 0.4082483), wk = 0.0277778 k( 19) = ( 0.0000000 -0.5773503 0.6123724), wk = 0.0277778 k( 20) = ( 0.0000000 -0.5773503 -0.4082483), wk = 0.0138889 k( 21) = ( 0.1666667 0.2886751 -0.2041241), wk = 0.0555556 k( 22) = ( 0.1666667 0.2886751 -0.0000000), wk = 0.0277778 k( 23) = ( 0.1666667 0.2886751 -0.8164966), wk = 0.0555556 k( 24) = ( 0.1666667 0.2886751 -0.6123724), wk = 0.0277778 k( 25) = ( 0.1666667 -0.6735753 0.1360828), wk = 0.0555556 k( 26) = ( 0.1666667 -0.6735753 0.3402069), wk = 0.0555556 k( 27) = ( 0.1666667 -0.6735753 0.5443311), wk = 0.0555556 k( 28) = ( 0.1666667 -0.6735753 -0.4762897), wk = 0.0555556 k( 29) = ( 0.1666667 -0.6735753 -0.2721655), wk = 0.0555556 k( 30) = ( 0.1666667 -0.6735753 -0.0680414), wk = 0.0555556 k( 31) = ( 0.3333333 -0.5773503 0.0000000), wk = 0.0277778 k( 32) = ( 0.3333333 -0.5773503 0.2041241), wk = 0.0277778 cryst. coord. k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0046296 k( 2) = ( 0.0000000 0.0000000 0.1666667), wk = 0.0092593 k( 3) = ( 0.0000000 0.0000000 0.3333333), wk = 0.0092593 k( 4) = ( 0.0000000 0.0000000 -0.5000000), wk = 0.0046296 k( 5) = ( 0.0000000 0.1666667 -0.0000000), wk = 0.0277778 k( 6) = ( 0.0000000 0.1666667 0.1666667), wk = 0.0277778 k( 7) = ( 0.0000000 0.1666667 0.3333333), wk = 0.0277778 k( 8) = ( 0.0000000 0.1666667 -0.5000000), wk = 0.0277778 k( 9) = ( 0.0000000 0.1666667 -0.3333333), wk = 0.0277778 k( 10) = ( 0.0000000 0.1666667 -0.1666667), wk = 0.0277778 k( 11) = ( 0.0000000 0.3333333 -0.0000000), wk = 0.0277778 k( 12) = ( 0.0000000 0.3333333 0.1666667), wk = 0.0277778 k( 13) = ( 0.0000000 0.3333333 0.3333333), wk = 0.0277778 k( 14) = ( 0.0000000 0.3333333 -0.5000000), wk = 0.0277778 k( 15) = ( 0.0000000 0.3333333 -0.3333333), wk = 0.0277778 k( 16) = ( 0.0000000 0.3333333 -0.1666667), wk = 0.0277778 k( 17) = ( 0.0000000 -0.5000000 -0.0000000), wk = 0.0138889 k( 18) = ( 0.0000000 -0.5000000 0.1666667), wk = 0.0277778 k( 19) = ( 0.0000000 -0.5000000 0.3333333), wk = 0.0277778 k( 20) = ( 0.0000000 -0.5000000 -0.5000000), wk = 0.0138889 k( 21) = ( 0.1666667 0.3333333 -0.0000000), wk = 0.0555556 k( 22) = ( 0.1666667 0.3333333 0.1666667), wk = 0.0277778 k( 23) = ( 0.1666667 0.3333333 -0.5000000), wk = 0.0555556 k( 24) = ( 0.1666667 0.3333333 -0.3333333), wk = 0.0277778 k( 25) = ( 0.1666667 -0.5000000 0.0000000), wk = 0.0555556 k( 26) = ( 0.1666667 -0.5000000 0.1666667), wk = 0.0555556 k( 27) = ( 0.1666667 -0.5000000 0.3333333), wk = 0.0555556 k( 28) = ( 0.1666667 -0.5000000 -0.5000000), wk = 0.0555556 k( 29) = ( 0.1666667 -0.5000000 -0.3333333), wk = 0.0555556 k( 30) = ( 0.1666667 -0.5000000 -0.1666667), wk = 0.0555556 k( 31) = ( 0.3333333 -0.3333333 0.0000000), wk = 0.0277778 k( 32) = ( 0.3333333 -0.3333333 0.1666667), wk = 0.0277778 Dense grid: 74969 G-vectors FFT dimensions: ( 60, 60, 60) Smooth grid: 35749 G-vectors FFT dimensions: ( 45, 45, 45) Largest allocated arrays est. size (Mb) dimensions Kohn-Sham Wavefunctions 0.30 Mb ( 256, 76) NL pseudopotentials 0.32 Mb ( 128, 164) Each V/rho on FFT grid 0.11 Mb ( 7200) Each G-vector array 0.02 Mb ( 2083) G-vector shells 0.00 Mb ( 508) Largest temporary arrays est. size (Mb) dimensions Auxiliary wavefunctions 1.19 Mb ( 256, 304) Each subspace H/S matrix 0.09 Mb ( 76, 76) Each matrix 0.38 Mb ( 164, 2, 76) Arrays for rho mixing 0.88 Mb ( 7200, 8) Check: negative/imaginary core charge= -0.000010 0.000000 Initial potential from superposition of free atoms starting charge 63.99723, renormalised to 64.00000 Starting wfc are 92 randomized atomic wfcs total cpu time spent up to now is 3.8 secs per-process dynamical memory: 34.9 Mb Self-consistent Calculation iteration # 1 ecut= 59.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.00E-02, avg # of iterations = 4.6 Threshold (ethr) on eigenvalues was too large: Diagonalizing with lowered threshold Davidson diagonalization with overlap ethr = 3.38E-04, avg # of iterations = 2.7 total cpu time spent up to now is 15.6 secs total energy = -744.33079695 Ry Harris-Foulkes estimate = -744.49743057 Ry estimated scf accuracy < 0.23570389 Ry iteration # 2 ecut= 59.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.68E-04, avg # of iterations = 2.9 total cpu time spent up to now is 22.0 secs total energy = -744.28983202 Ry Harris-Foulkes estimate = -744.60817916 Ry estimated scf accuracy < 0.83057891 Ry iteration # 3 ecut= 59.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.68E-04, avg # of iterations = 2.2 total cpu time spent up to now is 28.1 secs total energy = -744.43649378 Ry Harris-Foulkes estimate = -744.44486578 Ry estimated scf accuracy < 0.02328913 Ry iteration # 4 ecut= 59.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.64E-05, avg # of iterations = 2.2 total cpu time spent up to now is 33.3 secs total energy = -744.44076010 Ry Harris-Foulkes estimate = -744.44093078 Ry estimated scf accuracy < 0.00046237 Ry iteration # 5 ecut= 59.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 7.22E-07, avg # of iterations = 3.5 total cpu time spent up to now is 39.9 secs total energy = -744.44088478 Ry Harris-Foulkes estimate = -744.44089261 Ry estimated scf accuracy < 0.00002579 Ry iteration # 6 ecut= 59.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 4.03E-08, avg # of iterations = 2.2 total cpu time spent up to now is 45.2 secs total energy = -744.44088856 Ry Harris-Foulkes estimate = -744.44088958 Ry estimated scf accuracy < 0.00000272 Ry iteration # 7 ecut= 59.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 4.25E-09, avg # of iterations = 2.3 total cpu time spent up to now is 51.1 secs total energy = -744.44088915 Ry Harris-Foulkes estimate = -744.44088958 Ry estimated scf accuracy < 0.00000195 Ry iteration # 8 ecut= 59.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.04E-09, avg # of iterations = 1.9 total cpu time spent up to now is 55.9 secs total energy = -744.44088934 Ry Harris-Foulkes estimate = -744.44088936 Ry estimated scf accuracy < 0.00000004 Ry iteration # 9 ecut= 59.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 6.68E-11, avg # of iterations = 3.2 total cpu time spent up to now is 62.3 secs End of self-consistent calculation k = 0.0000 0.0000 0.0000 ( 4477 PWs) bands (ev): -65.7758 -65.7758 -65.7720 -65.7720 -32.7228 -32.7228 -32.7072 -32.7072 -32.4352 -32.4352 -32.4352 -32.4352 -32.4192 -32.4192 -32.4192 -32.4192 1.2530 1.2530 4.9315 4.9315 5.6307 5.6307 5.6575 5.6575 5.6576 5.6576 5.9437 5.9437 5.9438 5.9438 6.0682 6.0682 6.2391 6.2391 6.2391 6.2391 7.4754 7.4754 7.4754 7.4754 7.5521 7.5521 7.5522 7.5522 7.6184 7.6184 7.6389 7.6389 7.7181 7.7181 7.7182 7.7182 8.3216 8.3216 8.3866 8.3866 8.3866 8.3866 9.7480 9.7480 9.9420 9.9420 9.9440 9.9440 9.9441 9.9441 12.7224 12.7224 12.7224 12.7224 12.7405 12.7405 12.7458 12.7458 12.7458 12.7458 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 0.9785 0.9785 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 0.2041 ( 4486 PWs) bands (ev): -65.7757 -65.7757 -65.7722 -65.7722 -32.7220 -32.7220 -32.7081 -32.7081 -32.4355 -32.4355 -32.4340 -32.4340 -32.4203 -32.4203 -32.4189 -32.4189 1.5109 1.5109 5.0000 5.0000 5.6407 5.6407 5.7066 5.7066 5.7201 5.7201 5.8711 5.8711 6.0312 6.0312 6.1285 6.1285 6.2758 6.2758 6.2814 6.2814 7.3659 7.3659 7.3783 7.3783 7.4598 7.4598 7.4956 7.4956 7.5218 7.5218 7.5853 7.5853 7.6583 7.6583 7.6672 7.6672 8.0678 8.0678 8.1180 8.1180 8.3662 8.3662 8.4756 8.4756 9.8154 9.8154 10.1377 10.1377 10.1402 10.1402 12.0988 12.0988 12.1057 12.1057 13.2644 13.2644 13.2722 13.2722 13.3816 13.3816 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 0.2438 0.2438 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 0.4082 ( 4462 PWs) bands (ev): -65.7752 -65.7752 -65.7726 -65.7726 -32.7202 -32.7202 -32.7101 -32.7101 -32.4362 -32.4362 -32.4312 -32.4312 -32.4229 -32.4229 -32.4182 -32.4182 2.2547 2.2547 4.8285 4.8285 5.5159 5.5159 5.7642 5.7642 5.8501 5.8501 5.8613 5.8613 6.2367 6.2367 6.2996 6.2996 6.4301 6.4301 6.4914 6.4914 6.8822 6.8822 7.0608 7.0608 7.0682 7.0682 7.0920 7.0920 7.3490 7.3490 7.3495 7.3495 7.5205 7.5205 7.5633 7.5633 7.6529 7.6529 7.7243 7.7243 7.8134 7.8134 8.3646 8.3646 9.8089 9.8089 10.2506 10.2506 10.2877 10.2877 11.5241 11.5241 11.5657 11.5657 13.1098 13.1098 14.4417 14.4417 14.4418 14.4418 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 0.3415 0.3415 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 0.0000-0.6124 ( 4476 PWs) bands (ev): -65.7749 -65.7749 -65.7730 -65.7730 -32.7191 -32.7191 -32.7113 -32.7113 -32.4366 -32.4366 -32.4284 -32.4284 -32.4256 -32.4256 -32.4179 -32.4179 3.0992 3.0992 3.9480 3.9480 5.4990 5.4990 5.8896 5.8896 5.9372 5.9372 5.9653 5.9653 6.4236 6.4236 6.4915 6.4915 6.5270 6.5270 6.5643 6.5643 6.6984 6.6984 6.7471 6.7471 6.8745 6.8745 6.9187 6.9187 7.0214 7.0214 7.0383 7.0383 7.5008 7.5008 7.5425 7.5425 7.6263 7.6263 7.6506 7.6506 7.7440 7.7440 8.3640 8.3640 9.8042 9.8042 10.2156 10.2156 10.2769 10.2769 11.3630 11.3630 11.4248 11.4248 12.9086 12.9086 15.6353 15.6353 15.6475 15.6475 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 0.4232 0.4232 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 0.1925-0.0680 ( 4486 PWs) bands (ev): -65.7757 -65.7757 -65.7722 -65.7722 -32.7220 -32.7220 -32.7081 -32.7081 -32.4355 -32.4355 -32.4340 -32.4340 -32.4203 -32.4203 -32.4189 -32.4189 1.5109 1.5109 5.0000 5.0000 5.6408 5.6408 5.7066 5.7066 5.7200 5.7200 5.8711 5.8711 6.0312 6.0312 6.1285 6.1285 6.2758 6.2758 6.2814 6.2814 7.3658 7.3658 7.3783 7.3783 7.4598 7.4598 7.4956 7.4956 7.5218 7.5218 7.5854 7.5854 7.6584 7.6584 7.6673 7.6673 8.0678 8.0678 8.1180 8.1180 8.3662 8.3662 8.4755 8.4755 9.8154 9.8154 10.1377 10.1377 10.1402 10.1402 12.0988 12.0988 12.1057 12.1057 13.2644 13.2644 13.2723 13.2723 13.3817 13.3817 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 0.2435 0.2435 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 0.1925 0.1361 ( 4500 PWs) bands (ev): -65.7756 -65.7756 -65.7722 -65.7722 -32.7217 -32.7217 -32.7084 -32.7084 -32.4347 -32.4347 -32.4347 -32.4347 -32.4197 -32.4197 -32.4197 -32.4197 1.5971 1.5971 5.0393 5.0393 5.6285 5.6285 5.7244 5.7244 5.7492 5.7492 5.9261 5.9261 6.0221 6.0221 6.1310 6.1310 6.2453 6.2453 6.3238 6.3238 7.3493 7.3493 7.3767 7.3767 7.4149 7.4149 7.4247 7.4247 7.5393 7.5393 7.5494 7.5494 7.5900 7.5900 7.6610 7.6610 8.0505 8.0505 8.0545 8.0545 8.1714 8.1714 9.0195 9.0195 9.6080 9.6080 9.6570 9.6570 9.6788 9.6788 10.8955 10.8955 13.2705 13.2705 13.9130 13.9130 13.9408 13.9408 13.9417 13.9417 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 0.9999 0.9999 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.1925 0.3402 ( 4489 PWs) bands (ev): -65.7752 -65.7752 -65.7726 -65.7726 -32.7202 -32.7202 -32.7101 -32.7101 -32.4356 -32.4356 -32.4324 -32.4324 -32.4219 -32.4219 -32.4188 -32.4188 2.1829 2.1829 5.1127 5.1127 5.5884 5.5884 5.7006 5.7006 5.8560 5.8560 5.8889 5.8889 6.1835 6.1835 6.2653 6.2653 6.3177 6.3177 6.4603 6.4603 6.9738 6.9738 7.0743 7.0743 7.1784 7.1784 7.2316 7.2316 7.3432 7.3432 7.3936 7.3936 7.5232 7.5232 7.5492 7.5492 7.6316 7.6316 7.7419 7.7419 8.1365 8.1365 8.1607 8.1607 8.9708 8.9708 9.6544 9.6544 9.8880 9.8880 11.2202 11.2202 13.0540 13.0540 13.8686 13.8686 14.2839 14.2839 15.2348 15.2348 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 0.0015 0.0015 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.1925-0.6804 ( 4460 PWs) bands (ev): -65.7748 -65.7748 -65.7731 -65.7731 -32.7185 -32.7185 -32.7119 -32.7119 -32.4363 -32.4363 -32.4289 -32.4289 -32.4252 -32.4252 -32.4181 -32.4181 3.1367 3.1367 4.3188 4.3188 5.5392 5.5392 5.7476 5.7476 5.9568 5.9568 6.0083 6.0083 6.3251 6.3251 6.4127 6.4127 6.4851 6.4851 6.5701 6.5701 6.6378 6.6378 6.7260 6.7260 6.8709 6.8709 6.9094 6.9094 7.0696 7.0696 7.1790 7.1790 7.4566 7.4566 7.5043 7.5043 7.5937 7.5937 7.6572 7.6572 7.7808 7.7808 8.1656 8.1656 8.7362 8.7362 9.7440 9.7440 9.8000 9.8000 12.4895 12.4895 12.6046 12.6046 14.0263 14.0263 14.0995 14.0995 15.8194 15.8194 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 0.9840 0.9840 0.5000 0.5000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.1925-0.4763 ( 4463 PWs) bands (ev): -65.7749 -65.7749 -65.7730 -65.7730 -32.7190 -32.7190 -32.7113 -32.7113 -32.4363 -32.4363 -32.4296 -32.4296 -32.4245 -32.4245 -32.4181 -32.4181 2.8035 2.8035 4.6728 4.6728 5.4769 5.4769 5.7536 5.7536 5.8948 5.8948 5.9690 5.9690 6.3270 6.3270 6.3837 6.3837 6.4245 6.4245 6.5629 6.5629 6.6379 6.6379 6.7564 6.7564 6.8615 6.8615 7.0952 7.0952 7.1394 7.1394 7.2940 7.2940 7.4780 7.4780 7.5147 7.5147 7.6023 7.6023 7.7082 7.7082 7.8018 7.8018 8.1813 8.1813 8.5692 8.5692 9.9836 9.9836 10.1473 10.1473 11.9919 11.9919 12.7266 12.7266 14.1211 14.1211 14.1515 14.1515 14.8941 14.8941 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 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 0.1925-0.2722 ( 4475 PWs) bands (ev): -65.7754 -65.7754 -65.7725 -65.7725 -32.7209 -32.7209 -32.7094 -32.7094 -32.4358 -32.4358 -32.4326 -32.4326 -32.4217 -32.4217 -32.4186 -32.4186 1.9331 1.9331 5.0868 5.0868 5.6117 5.6117 5.7724 5.7724 5.7823 5.7823 5.8159 5.8159 6.1139 6.1139 6.2636 6.2636 6.2968 6.2968 6.3762 6.3762 7.1117 7.1117 7.1920 7.1920 7.2973 7.2973 7.3516 7.3516 7.4066 7.4066 7.4697 7.4697 7.5241 7.5241 7.5980 7.5980 7.6313 7.6313 8.0196 8.0196 8.2379 8.2379 8.3231 8.3231 8.5000 8.5000 10.2829 10.2829 10.8837 10.8837 11.1646 11.1646 12.4366 12.4366 13.1878 13.1878 13.5375 13.5375 14.7736 14.7736 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 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 0.3849-0.1361 ( 4462 PWs) bands (ev): -65.7752 -65.7752 -65.7726 -65.7726 -32.7202 -32.7202 -32.7101 -32.7101 -32.4362 -32.4362 -32.4312 -32.4312 -32.4229 -32.4229 -32.4182 -32.4182 2.2547 2.2547 4.8285 4.8285 5.5160 5.5160 5.7643 5.7643 5.8501 5.8501 5.8614 5.8614 6.2367 6.2367 6.2996 6.2996 6.4301 6.4301 6.4913 6.4913 6.8822 6.8822 7.0608 7.0608 7.0681 7.0681 7.0919 7.0919 7.3489 7.3489 7.3495 7.3495 7.5206 7.5206 7.5634 7.5634 7.6530 7.6530 7.7243 7.7243 7.8135 7.8135 8.3646 8.3646 9.8089 9.8089 10.2506 10.2506 10.2877 10.2877 11.5241 11.5241 11.5657 11.5657 13.1098 13.1098 14.4417 14.4417 14.4418 14.4418 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 0.3417 0.3417 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 0.3849 0.0680 ( 4489 PWs) bands (ev): -65.7752 -65.7752 -65.7726 -65.7726 -32.7202 -32.7202 -32.7101 -32.7101 -32.4356 -32.4356 -32.4324 -32.4324 -32.4219 -32.4219 -32.4188 -32.4188 2.1829 2.1829 5.1127 5.1127 5.5884 5.5884 5.7006 5.7006 5.8561 5.8561 5.8889 5.8889 6.1834 6.1834 6.2653 6.2653 6.3177 6.3177 6.4603 6.4603 6.9737 6.9737 7.0743 7.0743 7.1784 7.1784 7.2316 7.2316 7.3431 7.3431 7.3936 7.3936 7.5233 7.5233 7.5492 7.5492 7.6316 7.6316 7.7419 7.7419 8.1366 8.1366 8.1608 8.1608 8.9708 8.9708 9.6544 9.6544 9.8880 9.8880 11.2202 11.2202 13.0540 13.0540 13.8686 13.8686 14.2839 14.2839 15.2348 15.2348 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 0.0015 0.0015 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.3849 0.2722 ( 4456 PWs) bands (ev): -65.7749 -65.7749 -65.7730 -65.7730 -32.7190 -32.7190 -32.7113 -32.7113 -32.4339 -32.4339 -32.4337 -32.4337 -32.4205 -32.4205 -32.4204 -32.4204 2.5991 2.5991 5.3487 5.3487 5.3612 5.3612 5.8715 5.8715 5.9397 5.9397 5.9936 5.9936 6.1910 6.1910 6.2650 6.2650 6.3298 6.3298 6.5541 6.5541 6.7763 6.7763 6.8989 6.8989 7.1227 7.1227 7.1551 7.1551 7.2683 7.2683 7.2745 7.2745 7.4033 7.4033 7.4505 7.4505 7.6331 7.6331 7.6956 7.6956 7.7050 7.7050 7.8310 7.8310 9.2546 9.2546 9.4539 9.4539 9.4775 9.4775 9.5156 9.5156 14.6985 14.6985 15.8443 15.8443 16.2594 16.2595 16.2615 16.2615 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.3849-0.7485 ( 4466 PWs) bands (ev): -65.7744 -65.7744 -65.7734 -65.7734 -32.7172 -32.7172 -32.7133 -32.7133 -32.4353 -32.4353 -32.4308 -32.4308 -32.4233 -32.4233 -32.4190 -32.4190 3.4434 3.4434 4.8830 4.8830 5.2657 5.2657 5.7069 5.7069 6.0715 6.0715 6.1442 6.1442 6.2354 6.2354 6.3202 6.3202 6.3955 6.3955 6.4631 6.4631 6.6876 6.6876 6.7160 6.7160 6.8368 6.8368 6.9207 6.9207 7.0927 7.0927 7.1058 7.1058 7.2703 7.2703 7.3350 7.3350 7.5608 7.5608 7.6444 7.6444 7.6886 7.6886 7.8284 7.8284 8.3765 8.3765 9.3269 9.3269 9.4939 9.4939 11.0208 11.0208 14.5161 14.5161 15.3800 15.3800 16.3268 16.3268 16.5153 16.5153 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.3849-0.5443 ( 4466 PWs) bands (ev): -65.7744 -65.7744 -65.7734 -65.7734 -32.7172 -32.7172 -32.7133 -32.7133 -32.4361 -32.4361 -32.4274 -32.4274 -32.4266 -32.4266 -32.4182 -32.4182 3.7103 3.7103 4.7069 4.7069 4.8612 4.8612 5.7734 5.7734 6.0023 6.0023 6.1371 6.1371 6.2838 6.2838 6.3168 6.3168 6.4311 6.4311 6.4855 6.4855 6.5651 6.5651 6.6028 6.6028 6.7915 6.7915 6.9514 6.9514 7.1570 7.1570 7.3297 7.3297 7.3558 7.3558 7.3869 7.3869 7.5109 7.5109 7.5585 7.5585 7.7297 7.7297 7.9070 7.9070 8.0866 8.0866 9.5462 9.5462 9.6880 9.6880 13.0727 13.0727 13.6820 13.6820 14.4069 14.4069 14.4168 14.4168 15.3583 15.3583 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 0.9997 0.9997 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.3849-0.3402 ( 4463 PWs) bands (ev): -65.7749 -65.7749 -65.7730 -65.7730 -32.7190 -32.7190 -32.7113 -32.7113 -32.4363 -32.4363 -32.4296 -32.4296 -32.4245 -32.4245 -32.4181 -32.4181 2.8035 2.8035 4.6728 4.6728 5.4769 5.4769 5.7536 5.7536 5.8948 5.8948 5.9690 5.9690 6.3270 6.3270 6.3837 6.3837 6.4244 6.4244 6.5629 6.5629 6.6378 6.6378 6.7564 6.7564 6.8614 6.8614 7.0951 7.0951 7.1393 7.1393 7.2940 7.2940 7.4780 7.4780 7.5148 7.5148 7.6023 7.6023 7.7082 7.7082 7.8018 7.8018 8.1813 8.1813 8.5692 8.5692 9.9836 9.9836 10.1473 10.1473 11.9919 11.9919 12.7266 12.7266 14.1211 14.1211 14.1515 14.1515 14.8941 14.8941 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000-0.5774 0.2041 ( 4476 PWs) bands (ev): -65.7749 -65.7749 -65.7730 -65.7730 -32.7191 -32.7191 -32.7113 -32.7113 -32.4366 -32.4366 -32.4284 -32.4284 -32.4256 -32.4256 -32.4179 -32.4179 3.0992 3.0992 3.9480 3.9480 5.4990 5.4990 5.8896 5.8896 5.9373 5.9373 5.9653 5.9653 6.4237 6.4237 6.4916 6.4916 6.5269 6.5269 6.5642 6.5642 6.6984 6.6984 6.7470 6.7470 6.8743 6.8743 6.9185 6.9185 7.0214 7.0214 7.0383 7.0383 7.5009 7.5009 7.5425 7.5425 7.6263 7.6263 7.6506 7.6506 7.7440 7.7440 8.3641 8.3641 9.8042 9.8042 10.2156 10.2156 10.2769 10.2769 11.3630 11.3630 11.4248 11.4248 12.9087 12.9087 15.6353 15.6353 15.6475 15.6475 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 0.4236 0.4236 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000-0.5774 0.4082 ( 4460 PWs) bands (ev): -65.7748 -65.7748 -65.7731 -65.7731 -32.7185 -32.7185 -32.7119 -32.7119 -32.4363 -32.4363 -32.4289 -32.4289 -32.4252 -32.4252 -32.4181 -32.4181 3.1367 3.1367 4.3188 4.3188 5.5392 5.5392 5.7476 5.7476 5.9569 5.9569 6.0083 6.0083 6.3251 6.3251 6.4127 6.4127 6.4851 6.4851 6.5701 6.5701 6.6378 6.6378 6.7259 6.7259 6.8708 6.8708 6.9093 6.9093 7.0696 7.0696 7.1791 7.1791 7.4567 7.4567 7.5044 7.5044 7.5937 7.5937 7.6573 7.6573 7.7808 7.7808 8.1656 8.1656 8.7362 8.7362 9.7439 9.7439 9.8000 9.8000 12.4895 12.4895 12.6046 12.6046 14.0263 14.0263 14.0995 14.0995 15.8194 15.8194 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 0.9840 0.9840 0.5000 0.5000 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 0.6124 ( 4466 PWs) bands (ev): -65.7744 -65.7744 -65.7734 -65.7734 -32.7172 -32.7172 -32.7133 -32.7133 -32.4353 -32.4353 -32.4308 -32.4308 -32.4233 -32.4233 -32.4190 -32.4190 3.4434 3.4434 4.8830 4.8830 5.2657 5.2657 5.7069 5.7069 6.0716 6.0716 6.1442 6.1442 6.2354 6.2354 6.3202 6.3202 6.3954 6.3954 6.4630 6.4630 6.6876 6.6876 6.7160 6.7160 6.8367 6.8367 6.9206 6.9206 7.0927 7.0927 7.1058 7.1058 7.2703 7.2703 7.3350 7.3350 7.5608 7.5608 7.6445 7.6445 7.6887 7.6887 7.8285 7.8285 8.3765 8.3765 9.3269 9.3269 9.4939 9.4939 11.0208 11.0208 14.5161 14.5161 15.3800 15.3800 16.3268 16.3268 16.5153 16.5153 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000-0.5774-0.4082 ( 4456 PWs) bands (ev): -65.7739 -65.7739 -65.7739 -65.7739 -32.7153 -32.7153 -32.7153 -32.7153 -32.4333 -32.4333 -32.4333 -32.4333 -32.4209 -32.4209 -32.4209 -32.4209 4.1049 4.1049 4.1050 4.1050 5.7426 5.7426 5.7427 5.7427 6.1720 6.1720 6.1720 6.1720 6.3118 6.3118 6.3118 6.3118 6.3276 6.3276 6.3277 6.3277 6.7111 6.7111 6.7112 6.7112 6.8928 6.8928 6.8929 6.8929 6.9333 6.9333 6.9334 6.9334 7.1752 7.1752 7.1753 7.1753 7.5768 7.5768 7.5768 7.5768 7.6894 7.6894 7.6895 7.6895 9.1887 9.1887 9.1887 9.1887 9.4156 9.4156 9.4157 9.4157 16.7395 16.7395 16.7396 16.7396 17.5259 17.5259 17.5259 17.5259 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1667 0.2887-0.2041 ( 4489 PWs) bands (ev): -65.7752 -65.7752 -65.7726 -65.7726 -32.7202 -32.7202 -32.7101 -32.7101 -32.4356 -32.4356 -32.4324 -32.4324 -32.4219 -32.4219 -32.4188 -32.4188 2.1829 2.1829 5.1127 5.1127 5.5884 5.5884 5.7006 5.7006 5.8560 5.8560 5.8890 5.8890 6.1834 6.1834 6.2653 6.2653 6.3177 6.3177 6.4603 6.4603 6.9737 6.9737 7.0743 7.0743 7.1784 7.1784 7.2316 7.2316 7.3432 7.3432 7.3936 7.3936 7.5233 7.5233 7.5492 7.5492 7.6316 7.6316 7.7419 7.7419 8.1365 8.1365 8.1607 8.1607 8.9708 8.9708 9.6545 9.6545 9.8880 9.8880 11.2202 11.2202 13.0540 13.0540 13.8686 13.8686 14.2839 14.2839 15.2348 15.2348 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 0.0015 0.0015 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1667 0.2887-0.0000 ( 4475 PWs) bands (ev): -65.7754 -65.7754 -65.7725 -65.7725 -32.7209 -32.7209 -32.7094 -32.7094 -32.4358 -32.4358 -32.4326 -32.4326 -32.4217 -32.4217 -32.4186 -32.4186 1.9331 1.9331 5.0868 5.0868 5.6117 5.6117 5.7724 5.7724 5.7823 5.7823 5.8159 5.8159 6.1139 6.1139 6.2635 6.2635 6.2967 6.2967 6.3762 6.3762 7.1116 7.1116 7.1919 7.1919 7.2973 7.2973 7.3516 7.3516 7.4066 7.4066 7.4697 7.4697 7.5242 7.5242 7.5980 7.5980 7.6314 7.6314 8.0196 8.0196 8.2379 8.2379 8.3231 8.3231 8.5000 8.5000 10.2829 10.2829 10.8837 10.8837 11.1646 11.1646 12.4366 12.4366 13.1878 13.1878 13.5375 13.5375 14.7737 14.7737 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 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 = 0.1667 0.2887-0.8165 ( 4465 PWs) bands (ev): -65.7748 -65.7748 -65.7731 -65.7731 -32.7185 -32.7185 -32.7119 -32.7119 -32.4359 -32.4359 -32.4304 -32.4304 -32.4238 -32.4238 -32.4185 -32.4185 2.9033 2.9033 5.1825 5.1825 5.3211 5.3211 5.5886 5.5886 5.9193 5.9193 6.0450 6.0450 6.2654 6.2654 6.3186 6.3186 6.4521 6.4521 6.5213 6.5213 6.6219 6.6219 6.7589 6.7589 6.8657 6.8657 7.1310 7.1310 7.1446 7.1446 7.2803 7.2803 7.3799 7.3799 7.4833 7.4833 7.5622 7.5622 7.7112 7.7112 7.7679 7.7679 8.1330 8.1330 8.3463 8.3463 8.8039 8.8039 10.9734 10.9734 11.3006 11.3006 12.8196 12.8196 15.1452 15.1452 15.1823 15.1823 16.1387 16.1387 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 k = 0.1667 0.2887-0.6124 ( 4456 PWs) bands (ev): -65.7744 -65.7744 -65.7734 -65.7734 -32.7172 -32.7172 -32.7133 -32.7133 -32.4361 -32.4361 -32.4274 -32.4274 -32.4266 -32.4266 -32.4182 -32.4182 3.7432 3.7432 4.4318 4.4318 5.3675 5.3675 5.4695 5.4695 6.0184 6.0184 6.1489 6.1489 6.2504 6.2504 6.3585 6.3585 6.4334 6.4334 6.5172 6.5172 6.5854 6.5854 6.6223 6.6223 6.8108 6.8108 6.9570 6.9570 7.0199 7.0199 7.2669 7.2669 7.3355 7.3355 7.4601 7.4601 7.4988 7.4988 7.5977 7.5977 7.7305 7.7305 7.9704 7.9704 8.2794 8.2794 8.6176 8.6176 11.0163 11.0163 12.1340 12.1340 13.4095 13.4095 13.7865 13.7865 15.5731 15.5731 15.8212 15.8212 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 k = 0.1667-0.6736 0.1361 ( 4460 PWs) bands (ev): -65.7748 -65.7748 -65.7731 -65.7731 -32.7185 -32.7185 -32.7119 -32.7119 -32.4363 -32.4363 -32.4289 -32.4289 -32.4252 -32.4252 -32.4181 -32.4181 3.1367 3.1367 4.3188 4.3188 5.5392 5.5392 5.7476 5.7476 5.9569 5.9569 6.0083 6.0083 6.3251 6.3251 6.4127 6.4127 6.4851 6.4851 6.5701 6.5701 6.6378 6.6378 6.7259 6.7259 6.8709 6.8709 6.9093 6.9093 7.0697 7.0697 7.1790 7.1790 7.4567 7.4567 7.5044 7.5044 7.5937 7.5937 7.6573 7.6573 7.7808 7.7808 8.1656 8.1656 8.7362 8.7362 9.7440 9.7440 9.8000 9.8000 12.4895 12.4895 12.6046 12.6046 14.0263 14.0263 14.0995 14.0995 15.8194 15.8194 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 0.9840 0.9840 0.4998 0.4998 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1667-0.6736 0.3402 ( 4463 PWs) bands (ev): -65.7749 -65.7749 -65.7730 -65.7730 -32.7190 -32.7190 -32.7113 -32.7113 -32.4363 -32.4363 -32.4296 -32.4296 -32.4245 -32.4245 -32.4181 -32.4181 2.8035 2.8035 4.6728 4.6728 5.4769 5.4769 5.7537 5.7537 5.8948 5.8948 5.9690 5.9690 6.3270 6.3270 6.3837 6.3837 6.4245 6.4245 6.5629 6.5629 6.6378 6.6378 6.7563 6.7563 6.8614 6.8614 7.0951 7.0951 7.1394 7.1394 7.2940 7.2940 7.4780 7.4780 7.5148 7.5148 7.6024 7.6024 7.7082 7.7082 7.8018 7.8018 8.1813 8.1813 8.5692 8.5692 9.9836 9.9836 10.1473 10.1473 11.9919 11.9919 12.7266 12.7266 14.1211 14.1211 14.1515 14.1515 14.8941 14.8941 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 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 = 0.1667-0.6736 0.5443 ( 4465 PWs) bands (ev): -65.7748 -65.7748 -65.7731 -65.7731 -32.7185 -32.7185 -32.7119 -32.7119 -32.4359 -32.4359 -32.4304 -32.4304 -32.4238 -32.4238 -32.4185 -32.4185 2.9033 2.9033 5.1825 5.1825 5.3211 5.3211 5.5886 5.5886 5.9193 5.9193 6.0450 6.0450 6.2654 6.2654 6.3186 6.3186 6.4521 6.4521 6.5213 6.5213 6.6219 6.6219 6.7588 6.7588 6.8656 6.8656 7.1310 7.1310 7.1446 7.1446 7.2804 7.2804 7.3799 7.3799 7.4834 7.4834 7.5622 7.5622 7.7112 7.7112 7.7679 7.7679 8.1330 8.1330 8.3463 8.3463 8.8039 8.8039 10.9734 10.9734 11.3006 11.3006 12.8196 12.8196 15.1452 15.1452 15.1823 15.1823 16.1388 16.1388 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 k = 0.1667-0.6736-0.4763 ( 4466 PWs) bands (ev): -65.7744 -65.7744 -65.7734 -65.7734 -32.7172 -32.7172 -32.7133 -32.7133 -32.4353 -32.4353 -32.4308 -32.4308 -32.4233 -32.4233 -32.4190 -32.4190 3.4434 3.4434 4.8830 4.8830 5.2657 5.2657 5.7069 5.7069 6.0716 6.0716 6.1442 6.1442 6.2354 6.2354 6.3202 6.3202 6.3954 6.3954 6.4630 6.4630 6.6876 6.6876 6.7160 6.7160 6.8368 6.8368 6.9206 6.9206 7.0927 7.0927 7.1058 7.1058 7.2703 7.2703 7.3350 7.3350 7.5608 7.5608 7.6445 7.6445 7.6886 7.6886 7.8284 7.8284 8.3765 8.3765 9.3269 9.3269 9.4940 9.4940 11.0208 11.0208 14.5161 14.5161 15.3800 15.3800 16.3268 16.3268 16.5153 16.5153 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1667-0.6736-0.2722 ( 4466 PWs) bands (ev): -65.7739 -65.7739 -65.7739 -65.7739 -32.7154 -32.7154 -32.7152 -32.7152 -32.4357 -32.4357 -32.4293 -32.4293 -32.4248 -32.4248 -32.4187 -32.4187 4.3112 4.3112 4.3115 4.3115 5.2872 5.2872 5.2909 5.2909 6.1750 6.1750 6.2291 6.2291 6.2669 6.2669 6.2711 6.2711 6.3431 6.3431 6.3648 6.3648 6.6595 6.6595 6.7195 6.7195 6.8164 6.8164 6.8340 6.8340 7.0468 7.0468 7.1269 7.1269 7.2300 7.2300 7.3417 7.3417 7.5166 7.5166 7.5570 7.5570 7.7701 7.7701 7.8118 7.8118 8.3732 8.3732 8.4051 8.4051 11.0646 11.0646 11.0725 11.0725 14.1004 14.1004 14.1078 14.1078 17.5649 17.5649 17.5876 17.5876 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 k = 0.1667-0.6736-0.0680 ( 4456 PWs) bands (ev): -65.7744 -65.7744 -65.7734 -65.7734 -32.7172 -32.7172 -32.7133 -32.7133 -32.4361 -32.4361 -32.4274 -32.4274 -32.4266 -32.4266 -32.4182 -32.4182 3.7433 3.7433 4.4318 4.4318 5.3675 5.3675 5.4695 5.4695 6.0184 6.0184 6.1490 6.1490 6.2504 6.2504 6.3584 6.3584 6.4334 6.4334 6.5171 6.5171 6.5854 6.5854 6.6223 6.6223 6.8107 6.8107 6.9569 6.9569 7.0199 7.0199 7.2669 7.2669 7.3355 7.3355 7.4601 7.4601 7.4989 7.4989 7.5977 7.5977 7.7305 7.7305 7.9705 7.9705 8.2794 8.2794 8.6176 8.6176 11.0163 11.0163 12.1340 12.1340 13.4095 13.4095 13.7865 13.7865 15.5731 15.5731 15.8212 15.8212 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 k = 0.3333-0.5774 0.0000 ( 4466 PWs) bands (ev): -65.7744 -65.7744 -65.7734 -65.7734 -32.7172 -32.7172 -32.7133 -32.7133 -32.4361 -32.4361 -32.4274 -32.4274 -32.4266 -32.4266 -32.4182 -32.4182 3.7103 3.7103 4.7068 4.7068 4.8612 4.8612 5.7734 5.7734 6.0023 6.0023 6.1371 6.1371 6.2838 6.2838 6.3168 6.3168 6.4311 6.4311 6.4854 6.4854 6.5651 6.5651 6.6028 6.6028 6.7915 6.7915 6.9514 6.9514 7.1570 7.1570 7.3297 7.3297 7.3558 7.3558 7.3869 7.3869 7.5108 7.5108 7.5585 7.5585 7.7297 7.7297 7.9070 7.9070 8.0866 8.0866 9.5462 9.5462 9.6881 9.6881 13.0726 13.0726 13.6819 13.6819 14.4069 14.4069 14.4168 14.4168 15.3583 15.3583 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 0.9997 0.9997 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3333-0.5774 0.2041 ( 4456 PWs) bands (ev): -65.7744 -65.7744 -65.7734 -65.7734 -32.7172 -32.7172 -32.7133 -32.7133 -32.4361 -32.4361 -32.4274 -32.4274 -32.4266 -32.4266 -32.4182 -32.4182 3.7433 3.7433 4.4318 4.4318 5.3675 5.3675 5.4695 5.4695 6.0184 6.0184 6.1489 6.1489 6.2504 6.2504 6.3584 6.3584 6.4333 6.4333 6.5171 6.5171 6.5854 6.5854 6.6223 6.6223 6.8107 6.8107 6.9569 6.9569 7.0200 7.0200 7.2669 7.2669 7.3355 7.3355 7.4601 7.4601 7.4989 7.4989 7.5977 7.5977 7.7305 7.7305 7.9704 7.9704 8.2794 8.2794 8.6176 8.6176 11.0163 11.0163 12.1340 12.1340 13.4095 13.4095 13.7865 13.7865 15.5730 15.5731 15.8213 15.8213 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 the Fermi energy is 9.8000 ev ! total energy = -744.44088935 Ry Harris-Foulkes estimate = -744.44088936 Ry estimated scf accuracy < 2.6E-09 Ry The total energy is the sum of the following terms: one-electron contribution = -340.29990394 Ry hartree contribution = 232.26258479 Ry xc contribution = -213.58370891 Ry ewald contribution = -422.81957112 Ry smearing contrib. (-TS) = -0.00029016 Ry convergence has been achieved in 9 iterations Writing output data file MgCu2.save init_run : 2.17s CPU 2.37s WALL ( 1 calls) electrons : 57.19s CPU 58.73s WALL ( 1 calls) Called by init_run: wfcinit : 1.92s CPU 2.00s WALL ( 1 calls) potinit : 0.01s CPU 0.02s WALL ( 1 calls) Called by electrons: c_bands : 48.17s CPU 49.28s WALL ( 10 calls) sum_band : 8.38s CPU 8.50s WALL ( 10 calls) v_of_rho : 0.04s CPU 0.05s WALL ( 10 calls) v_h : 0.00s CPU 0.00s WALL ( 10 calls) v_xc : 0.04s CPU 0.04s WALL ( 10 calls) newd : 0.60s CPU 0.61s WALL ( 10 calls) mix_rho : 0.02s CPU 0.03s WALL ( 10 calls) Called by c_bands: init_us_2 : 0.13s CPU 0.13s WALL ( 672 calls) cegterg : 46.26s CPU 46.92s WALL ( 320 calls) Called by sum_band: sum_band:bec : 1.54s CPU 1.50s WALL ( 320 calls) addusdens : 0.30s CPU 0.31s WALL ( 10 calls) Called by *egterg: h_psi : 31.89s CPU 32.37s WALL ( 1237 calls) s_psi : 1.94s CPU 1.84s WALL ( 1237 calls) g_psi : 0.07s CPU 0.06s WALL ( 885 calls) cdiaghg : 10.00s CPU 10.05s WALL ( 1173 calls) cegterg:over : 1.49s CPU 1.44s WALL ( 885 calls) cegterg:upda : 1.01s CPU 1.09s WALL ( 885 calls) cegterg:last : 0.38s CPU 0.46s WALL ( 320 calls) cdiaghg:chol : 0.56s CPU 0.59s WALL ( 1173 calls) cdiaghg:inve : 0.32s CPU 0.38s WALL ( 1173 calls) cdiaghg:para : 0.63s CPU 0.66s WALL ( 2346 calls) Called by h_psi: h_psi:vloc : 27.73s CPU 28.10s WALL ( 1237 calls) h_psi:vnl : 4.07s CPU 4.16s WALL ( 1237 calls) add_vuspsi : 2.11s CPU 2.19s WALL ( 1237 calls) General routines calbec : 2.66s CPU 2.66s WALL ( 1557 calls) fft : 0.10s CPU 0.10s WALL ( 304 calls) ffts : 0.00s CPU 0.02s WALL ( 80 calls) fftw : 30.82s CPU 31.55s WALL ( 296636 calls) interpolate : 0.03s CPU 0.04s WALL ( 80 calls) Parallel routines fft_scatter : 10.08s CPU 10.51s WALL ( 297020 calls) PWSCF : 1m 2.68s CPU 1m 8.24s WALL This run was terminated on: 17:32: 0 5Jan2017 =------------------------------------------------------------------------------= JOB DONE. =------------------------------------------------------------------------------=