Program PWSCF v.5.3.0 (svn rev. 11974) starts on 5Jan2017 at 20:44:13 This program is part of the open-source Quantum ESPRESSO suite for quantum simulation of materials; please cite "P. Giannozzi et al., J. Phys.:Condens. Matter 21 395502 (2009); URL http://www.quantum-espresso.org", in publications or presentations arising from this work. More details at http://www.quantum-espresso.org/quote Parallel version (MPI), running on 36 processors R & G space division: proc/nbgrp/npool/nimage = 36 Waiting for input... Reading input from standard input Current dimensions of program PWSCF are: Max number of different atomic species (ntypx) = 10 Max number of k-points (npk) = 40000 Max angular momentum in pseudopotentials (lmaxx) = 3 file Mg.rel-pbe-spnl-rrkjus_psl.1.0.0.UPF: wavefunction(s) 2P 2P renormalized file Pt.rel-pbe-n-rrkjus_psl.1.0.0.UPF: wavefunction(s) 6S 5D 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 51 27 8 1595 631 104 Max 52 28 9 1600 652 109 Sum 1861 1005 293 57547 23167 3799 bravais-lattice index = 14 lattice parameter (alat) = 7.3321 a.u. unit-cell volume = 377.9226 (a.u.)^3 number of atoms/cell = 4 number of atomic types = 2 number of electrons = 40.00 number of Kohn-Sham states= 48 kinetic-energy cutoff = 59.0000 Ry charge density cutoff = 433.0000 Ry convergence threshold = 1.0E-08 mixing beta = 0.7000 number of iterations used = 8 plain mixing Exchange-correlation = PBE ( 1 4 3 4 0 0) Non magnetic calculation with spin-orbit celldm(1)= 7.332137 celldm(2)= 1.000000 celldm(3)= 0.958763 celldm(4)= 0.000000 celldm(5)= 0.000000 celldm(6)= 0.000000 crystal axes: (cart. coord. in units of alat) a(1) = ( 1.000000 0.000000 0.000000 ) a(2) = ( 0.000000 1.000000 0.000000 ) a(3) = ( 0.000000 0.000000 0.958763 ) reciprocal axes: (cart. coord. in units 2 pi/alat) b(1) = ( 1.000000 -0.000000 -0.000000 ) b(2) = ( 0.000000 1.000000 -0.000000 ) b(3) = ( 0.000000 0.000000 1.043011 ) 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 Pt read from file: /users/gautes/Pseudo/Pt.rel-pbe-n-rrkjus_psl.1.0.0.UPF MD5 check sum: 5a767c0d250ba2b616d7addddc548ecc 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 1277 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) Pt 10.00 195.08400 Pt( 1.00) 16 Sym. Ops., with inversion, found s frac. trans. isym = 1 identity cryst. s( 1) = ( 1 0 0 ) ( 0 1 0 ) ( 0 0 1 ) cart. s( 1) = ( 1.0000000 0.0000000 0.0000000 ) ( 0.0000000 1.0000000 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) isym = 2 180 deg rotation - cart. axis [0,0,1] cryst. s( 2) = ( -1 0 0 ) ( 0 -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 = 3 180 deg rotation - cart. axis [0,1,0] cryst. s( 3) = ( -1 0 0 ) ( 0 1 0 ) ( 0 0 -1 ) cart. s( 3) = ( -1.0000000 0.0000000 -0.0000000 ) ( 0.0000000 1.0000000 -0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) isym = 4 180 deg rotation - cart. axis [1,0,0] cryst. s( 4) = ( 1 0 0 ) ( 0 -1 0 ) ( 0 0 -1 ) cart. s( 4) = ( 1.0000000 -0.0000000 -0.0000000 ) ( 0.0000000 -1.0000000 0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) isym = 5 180 deg rotation - cart. axis [1,1,0] cryst. s( 5) = ( 0 1 0 ) ( 1 0 0 ) ( 0 0 -1 ) cart. s( 5) = ( 0.0000000 1.0000000 -0.0000000 ) ( 1.0000000 -0.0000000 -0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) isym = 6 180 deg rotation - cart. axis [1,-1,0] cryst. s( 6) = ( 0 -1 0 ) ( -1 0 0 ) ( 0 0 -1 ) cart. s( 6) = ( -0.0000000 -1.0000000 0.0000000 ) ( -1.0000000 0.0000000 -0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) isym = 7 90 deg rotation - cart. axis [0,0,-1] cryst. s( 7) = ( 0 -1 0 ) ( 1 0 0 ) ( 0 0 1 ) cart. s( 7) = ( -0.0000000 1.0000000 0.0000000 ) ( -1.0000000 0.0000000 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) isym = 8 90 deg rotation - cart. axis [0,0,1] cryst. s( 8) = ( 0 1 0 ) ( -1 0 0 ) ( 0 0 1 ) cart. s( 8) = ( 0.0000000 -1.0000000 0.0000000 ) ( 1.0000000 -0.0000000 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) isym = 9 inversion cryst. s( 9) = ( -1 0 0 ) ( 0 -1 0 ) ( 0 0 -1 ) cart. s( 9) = ( -1.0000000 0.0000000 -0.0000000 ) ( 0.0000000 -1.0000000 0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) isym = 10 inv. 180 deg rotation - cart. axis [0,0,1] cryst. s(10) = ( 1 0 0 ) ( 0 1 0 ) ( 0 0 -1 ) cart. s(10) = ( 1.0000000 0.0000000 -0.0000000 ) ( 0.0000000 1.0000000 -0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) isym = 11 inv. 180 deg rotation - cart. axis [0,1,0] cryst. s(11) = ( 1 0 0 ) ( 0 -1 0 ) ( 0 0 1 ) cart. s(11) = ( 1.0000000 -0.0000000 0.0000000 ) ( 0.0000000 -1.0000000 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) isym = 12 inv. 180 deg rotation - cart. axis [1,0,0] cryst. s(12) = ( -1 0 0 ) ( 0 1 0 ) ( 0 0 1 ) cart. s(12) = ( -1.0000000 0.0000000 0.0000000 ) ( 0.0000000 1.0000000 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) isym = 13 inv. 180 deg rotation - cart. axis [1,1,0] cryst. s(13) = ( 0 -1 0 ) ( -1 0 0 ) ( 0 0 1 ) cart. s(13) = ( -0.0000000 -1.0000000 0.0000000 ) ( -1.0000000 0.0000000 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) isym = 14 inv. 180 deg rotation - cart. axis [1,-1,0] cryst. s(14) = ( 0 1 0 ) ( 1 0 0 ) ( 0 0 1 ) cart. s(14) = ( 0.0000000 1.0000000 -0.0000000 ) ( 1.0000000 -0.0000000 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) isym = 15 inv. 90 deg rotation - cart. axis [0,0,-1] cryst. s(15) = ( 0 1 0 ) ( -1 0 0 ) ( 0 0 -1 ) cart. s(15) = ( 0.0000000 -1.0000000 -0.0000000 ) ( 1.0000000 -0.0000000 -0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) isym = 16 inv. 90 deg rotation - cart. axis [0,0,1] cryst. s(16) = ( 0 -1 0 ) ( 1 0 0 ) ( 0 0 -1 ) cart. s(16) = ( -0.0000000 1.0000000 -0.0000000 ) ( -1.0000000 0.0000000 -0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) double point group D_4h(4/mmm) there are 14 classes and 4 irreducible representations the character table: E -E 2C4 -2C4 C2 2C2' 2C2'' i -i 2S4 -2S4 s_h -C2 -2C2' -2C2' -s_h G_6+ 2.00 -2.00 1.41 -1.41 0.00 0.00 0.00 2.00 -2.00 1.41 -1.41 0.00 G_7+ 2.00 -2.00 -1.41 1.41 0.00 0.00 0.00 2.00 -2.00 -1.41 1.41 0.00 G_6- 2.00 -2.00 1.41 -1.41 0.00 0.00 0.00 -2.00 2.00 -1.41 1.41 0.00 G_7- 2.00 -2.00 -1.41 1.41 0.00 0.00 0.00 -2.00 2.00 1.41 -1.41 0.00 2s_v 2s_d -2s_v -2s_d G_6+ 0.00 0.00 G_7+ 0.00 0.00 G_6- 0.00 0.00 G_7- 0.00 0.00 the symmetry operations in each class and the name of the first element: E 1 identity -E -1 identity E 2C4 7 8 90 deg rotation - cart. axis [0,0,-1] -2C4 -7 -8 90 deg rotation - cart. axis [0,0,-1] E C2 -C2 2 -2 180 deg rotation - cart. axis [0,0,1] 2C2'-2C2' 3 -3 4 -4 180 deg rotation - cart. axis [0,1,0] 2C2''-2C2' 5 -5 6 -6 180 deg rotation - cart. axis [1,1,0] i 9 inversion -i -9 inversion E 2S4 15 16 inv. 90 deg rotation - cart. axis [0,0,-1] -2S4 -15 -16 inv. 90 deg rotation - cart. axis [0,0,-1] E s_h -s_h 10 -10 inv. 180 deg rotation - cart. axis [0,0,1] 2s_v-2s_v 11 -11 12 -12 inv. 180 deg rotation - cart. axis [0,1,0] 2s_d-2s_d 13 -13 14 -14 inv. 180 deg rotation - cart. axis [1,1,0] Cartesian axes number of k points= 40 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 0.1738351), wk = 0.0092593 k( 3) = ( 0.0000000 0.0000000 0.3476703), wk = 0.0092593 k( 4) = ( 0.0000000 0.0000000 -0.5215054), wk = 0.0046296 k( 5) = ( 0.0000000 0.1666667 -0.0000000), wk = 0.0185185 k( 6) = ( 0.0000000 0.1666667 0.1738351), wk = 0.0370370 k( 7) = ( 0.0000000 0.1666667 0.3476703), wk = 0.0370370 k( 8) = ( 0.0000000 0.1666667 -0.5215054), wk = 0.0185185 k( 9) = ( 0.0000000 0.3333333 -0.0000000), wk = 0.0185185 k( 10) = ( 0.0000000 0.3333333 0.1738351), wk = 0.0370370 k( 11) = ( 0.0000000 0.3333333 0.3476703), wk = 0.0370370 k( 12) = ( 0.0000000 0.3333333 -0.5215054), wk = 0.0185185 k( 13) = ( 0.0000000 -0.5000000 0.0000000), wk = 0.0092593 k( 14) = ( 0.0000000 -0.5000000 0.1738351), wk = 0.0185185 k( 15) = ( 0.0000000 -0.5000000 0.3476703), wk = 0.0185185 k( 16) = ( 0.0000000 -0.5000000 -0.5215054), wk = 0.0092593 k( 17) = ( 0.1666667 0.1666667 -0.0000000), wk = 0.0185185 k( 18) = ( 0.1666667 0.1666667 0.1738351), wk = 0.0370370 k( 19) = ( 0.1666667 0.1666667 0.3476703), wk = 0.0370370 k( 20) = ( 0.1666667 0.1666667 -0.5215054), wk = 0.0185185 k( 21) = ( 0.1666667 0.3333333 -0.0000000), wk = 0.0370370 k( 22) = ( 0.1666667 0.3333333 0.1738351), wk = 0.0740741 k( 23) = ( 0.1666667 0.3333333 0.3476703), wk = 0.0740741 k( 24) = ( 0.1666667 0.3333333 -0.5215054), wk = 0.0370370 k( 25) = ( 0.1666667 -0.5000000 0.0000000), wk = 0.0185185 k( 26) = ( 0.1666667 -0.5000000 0.1738351), wk = 0.0370370 k( 27) = ( 0.1666667 -0.5000000 0.3476703), wk = 0.0370370 k( 28) = ( 0.1666667 -0.5000000 -0.5215054), wk = 0.0185185 k( 29) = ( 0.3333333 0.3333333 -0.0000000), wk = 0.0185185 k( 30) = ( 0.3333333 0.3333333 0.1738351), wk = 0.0370370 k( 31) = ( 0.3333333 0.3333333 0.3476703), wk = 0.0370370 k( 32) = ( 0.3333333 0.3333333 -0.5215054), wk = 0.0185185 k( 33) = ( 0.3333333 -0.5000000 0.0000000), wk = 0.0185185 k( 34) = ( 0.3333333 -0.5000000 0.1738351), wk = 0.0370370 k( 35) = ( 0.3333333 -0.5000000 0.3476703), wk = 0.0370370 k( 36) = ( 0.3333333 -0.5000000 -0.5215054), wk = 0.0185185 k( 37) = ( -0.5000000 -0.5000000 0.0000000), wk = 0.0046296 k( 38) = ( -0.5000000 -0.5000000 0.1738351), wk = 0.0092593 k( 39) = ( -0.5000000 -0.5000000 0.3476703), wk = 0.0092593 k( 40) = ( -0.5000000 -0.5000000 -0.5215054), wk = 0.0046296 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 = 0.0185185 k( 6) = ( 0.0000000 0.1666667 0.1666667), wk = 0.0370370 k( 7) = ( 0.0000000 0.1666667 0.3333333), wk = 0.0370370 k( 8) = ( 0.0000000 0.1666667 -0.5000000), wk = 0.0185185 k( 9) = ( 0.0000000 0.3333333 0.0000000), wk = 0.0185185 k( 10) = ( 0.0000000 0.3333333 0.1666667), wk = 0.0370370 k( 11) = ( 0.0000000 0.3333333 0.3333333), wk = 0.0370370 k( 12) = ( 0.0000000 0.3333333 -0.5000000), wk = 0.0185185 k( 13) = ( 0.0000000 -0.5000000 0.0000000), wk = 0.0092593 k( 14) = ( 0.0000000 -0.5000000 0.1666667), wk = 0.0185185 k( 15) = ( 0.0000000 -0.5000000 0.3333333), wk = 0.0185185 k( 16) = ( 0.0000000 -0.5000000 -0.5000000), wk = 0.0092593 k( 17) = ( 0.1666667 0.1666667 -0.0000000), wk = 0.0185185 k( 18) = ( 0.1666667 0.1666667 0.1666667), wk = 0.0370370 k( 19) = ( 0.1666667 0.1666667 0.3333333), wk = 0.0370370 k( 20) = ( 0.1666667 0.1666667 -0.5000000), wk = 0.0185185 k( 21) = ( 0.1666667 0.3333333 0.0000000), wk = 0.0370370 k( 22) = ( 0.1666667 0.3333333 0.1666667), wk = 0.0740741 k( 23) = ( 0.1666667 0.3333333 0.3333333), wk = 0.0740741 k( 24) = ( 0.1666667 0.3333333 -0.5000000), wk = 0.0370370 k( 25) = ( 0.1666667 -0.5000000 0.0000000), wk = 0.0185185 k( 26) = ( 0.1666667 -0.5000000 0.1666667), wk = 0.0370370 k( 27) = ( 0.1666667 -0.5000000 0.3333333), wk = 0.0370370 k( 28) = ( 0.1666667 -0.5000000 -0.5000000), wk = 0.0185185 k( 29) = ( 0.3333333 0.3333333 -0.0000000), wk = 0.0185185 k( 30) = ( 0.3333333 0.3333333 0.1666667), wk = 0.0370370 k( 31) = ( 0.3333333 0.3333333 0.3333333), wk = 0.0370370 k( 32) = ( 0.3333333 0.3333333 -0.5000000), wk = 0.0185185 k( 33) = ( 0.3333333 -0.5000000 0.0000000), wk = 0.0185185 k( 34) = ( 0.3333333 -0.5000000 0.1666667), wk = 0.0370370 k( 35) = ( 0.3333333 -0.5000000 0.3333333), wk = 0.0370370 k( 36) = ( 0.3333333 -0.5000000 -0.5000000), wk = 0.0185185 k( 37) = ( -0.5000000 -0.5000000 -0.0000000), wk = 0.0046296 k( 38) = ( -0.5000000 -0.5000000 0.1666667), wk = 0.0092593 k( 39) = ( -0.5000000 -0.5000000 0.3333333), wk = 0.0092593 k( 40) = ( -0.5000000 -0.5000000 -0.5000000), wk = 0.0046296 Dense grid: 57547 G-vectors FFT dimensions: ( 50, 50, 48) Smooth grid: 23167 G-vectors FFT dimensions: ( 36, 36, 36) Largest allocated arrays est. size (Mb) dimensions Kohn-Sham Wavefunctions 0.13 Mb ( 178, 48) NL pseudopotentials 0.16 Mb ( 89, 116) Each V/rho on FFT grid 0.08 Mb ( 5000) Each G-vector array 0.01 Mb ( 1597) G-vector shells 0.01 Mb ( 782) Largest temporary arrays est. size (Mb) dimensions Auxiliary wavefunctions 0.52 Mb ( 178, 192) Each subspace H/S matrix 0.04 Mb ( 48, 48) Each matrix 0.17 Mb ( 116, 2, 48) Arrays for rho mixing 0.61 Mb ( 5000, 8) Check: negative/imaginary core charge= -0.000003 0.000000 Initial potential from superposition of free atoms starting charge 39.99856, renormalised to 40.00000 Starting wfc are 64 randomized atomic wfcs total cpu time spent up to now is 2.5 secs per-process dynamical memory: 26.4 Mb Self-consistent Calculation iteration # 1 ecut= 59.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.00E-02, avg # of iterations = 4.0 Threshold (ethr) on eigenvalues was too large: Diagonalizing with lowered threshold Davidson diagonalization with overlap ethr = 7.01E-04, avg # of iterations = 3.1 total cpu time spent up to now is 8.1 secs total energy = -322.25632958 Ry Harris-Foulkes estimate = -322.46251449 Ry estimated scf accuracy < 0.32561652 Ry iteration # 2 ecut= 59.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 8.14E-04, avg # of iterations = 2.7 total cpu time spent up to now is 11.0 secs total energy = -322.32286351 Ry Harris-Foulkes estimate = -322.41864904 Ry estimated scf accuracy < 0.17187450 Ry iteration # 3 ecut= 59.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 4.30E-04, avg # of iterations = 2.0 total cpu time spent up to now is 13.6 secs total energy = -322.36421701 Ry Harris-Foulkes estimate = -322.36519644 Ry estimated scf accuracy < 0.00275734 Ry iteration # 4 ecut= 59.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 6.89E-06, avg # of iterations = 6.5 total cpu time spent up to now is 18.6 secs total energy = -322.36523309 Ry Harris-Foulkes estimate = -322.36543490 Ry estimated scf accuracy < 0.00035514 Ry iteration # 5 ecut= 59.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 8.88E-07, avg # of iterations = 3.0 total cpu time spent up to now is 21.5 secs total energy = -322.36524841 Ry Harris-Foulkes estimate = -322.36547620 Ry estimated scf accuracy < 0.00071770 Ry iteration # 6 ecut= 59.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 8.88E-07, avg # of iterations = 2.0 total cpu time spent up to now is 23.8 secs total energy = -322.36535673 Ry Harris-Foulkes estimate = -322.36535778 Ry estimated scf accuracy < 0.00000321 Ry iteration # 7 ecut= 59.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 8.04E-09, avg # of iterations = 4.5 total cpu time spent up to now is 28.1 secs total energy = -322.36536059 Ry Harris-Foulkes estimate = -322.36536108 Ry estimated scf accuracy < 0.00000147 Ry iteration # 8 ecut= 59.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.67E-09, avg # of iterations = 1.5 total cpu time spent up to now is 30.2 secs total energy = -322.36536079 Ry Harris-Foulkes estimate = -322.36536079 Ry estimated scf accuracy < 0.00000002 Ry iteration # 9 ecut= 59.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 4.61E-11, avg # of iterations = 4.1 total cpu time spent up to now is 34.4 secs End of self-consistent calculation k = 0.0000 0.0000 0.0000 ( 2921 PWs) bands (ev): -57.7471 -57.7471 -24.6959 -24.6959 -24.4092 -24.4092 -24.4087 -24.4087 6.6804 6.6804 9.3825 9.3825 10.5074 10.5074 10.5346 10.5346 10.5482 10.5482 10.7144 10.7144 10.8373 10.8373 14.2158 14.2158 14.2956 14.2956 14.8410 14.8410 15.9558 15.9558 16.3069 16.3069 17.3242 17.3242 17.3323 17.3323 17.8934 17.8934 17.9572 17.9572 18.1142 18.1142 18.2275 18.2275 19.1396 19.1396 24.5973 24.5973 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 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 0.1738 ( 2873 PWs) bands (ev): -57.7470 -57.7470 -24.6963 -24.6963 -24.4095 -24.4095 -24.4093 -24.4093 7.0704 7.0704 9.6492 9.6492 10.6856 10.6856 10.6953 10.6953 10.7355 10.7355 10.9053 10.9053 10.9991 10.9991 14.0140 14.0140 14.0993 14.0993 14.6206 14.6206 15.8500 15.8500 15.9643 15.9643 16.0910 16.0910 16.6070 16.6070 16.9896 16.9896 17.4619 17.4619 17.7722 17.7722 19.6855 19.6855 20.0490 20.0490 24.5678 24.5679 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0197 0.0197 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 0.3477 ( 2869 PWs) bands (ev): -57.7469 -57.7469 -24.6973 -24.6973 -24.4113 -24.4113 -24.4096 -24.4096 8.1272 8.1272 10.2813 10.2813 10.7448 10.7448 10.9788 10.9788 11.2829 11.2829 11.4033 11.4033 11.8264 11.8264 13.4422 13.4422 13.5765 13.5765 14.1467 14.1467 14.4044 14.4044 15.1879 15.1879 15.2203 15.2203 15.6329 15.6329 15.8930 15.8930 16.3173 16.3173 17.5565 17.5565 21.4675 21.4675 22.1008 22.1008 24.4334 24.4334 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.0000-0.5215 ( 2882 PWs) bands (ev): -57.7469 -57.7469 -24.6978 -24.6978 -24.4123 -24.4123 -24.4098 -24.4098 9.0744 9.0744 10.3347 10.3347 10.7875 10.7875 11.1513 11.1513 11.7619 11.7619 12.0892 12.0892 12.3950 12.3950 12.6975 12.6975 13.1148 13.1148 13.5683 13.5683 13.9765 13.9765 14.6733 14.6733 14.8893 14.8893 14.9125 14.9125 15.1763 15.1763 16.2352 16.2352 17.5476 17.5476 22.5859 22.5859 23.7236 23.7236 24.1003 24.1003 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.1667-0.0000 ( 2904 PWs) bands (ev): -57.7470 -57.7470 -24.6962 -24.6962 -24.4098 -24.4098 -24.4089 -24.4089 7.0360 7.0360 9.6138 9.6138 10.5991 10.5991 10.6382 10.6382 10.7552 10.7552 10.8644 10.8644 11.0944 11.0944 14.0674 14.0674 14.1168 14.1168 14.6370 14.6370 15.6491 15.6491 15.9623 15.9623 16.1439 16.1439 16.7584 16.7584 16.9591 16.9591 17.0499 17.0499 17.9442 17.9442 19.6389 19.6389 20.4283 20.4283 24.7457 24.7457 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.1590 0.1590 0.0002 0.0002 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.1667 0.1738 ( 2884 PWs) bands (ev): -57.7470 -57.7470 -24.6966 -24.6966 -24.4100 -24.4100 -24.4095 -24.4095 7.4084 7.4084 9.8769 9.8769 10.7135 10.7135 10.8261 10.8261 10.9289 10.9289 11.0526 11.0526 11.2677 11.2677 13.5828 13.5828 14.0446 14.0446 14.6763 14.6763 14.9924 14.9924 15.6035 15.6035 15.7582 15.7582 16.1365 16.1365 16.6891 16.6891 17.3304 17.3304 17.9956 17.9956 19.4746 19.4746 20.7454 20.7454 24.7093 24.7093 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.1667 0.3477 ( 2882 PWs) bands (ev): -57.7469 -57.7469 -24.6974 -24.6974 -24.4114 -24.4114 -24.4099 -24.4099 8.4215 8.4215 10.5036 10.5036 10.9001 10.9001 11.0436 11.0436 11.3747 11.3747 11.5617 11.5617 11.9175 11.9175 12.9711 12.9711 13.2872 13.2872 13.8776 13.8776 14.4587 14.4587 14.9626 14.9626 15.1923 15.1923 15.7349 15.7349 15.9659 15.9659 16.6623 16.6623 17.0205 17.0205 20.3292 20.3292 22.4723 22.4723 23.5634 23.5634 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0021 0.0021 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.1667-0.5215 ( 2872 PWs) bands (ev): -57.7469 -57.7469 -24.6978 -24.6978 -24.4122 -24.4122 -24.4101 -24.4101 9.3773 9.3773 10.4344 10.4344 11.0178 11.0178 11.2836 11.2836 11.6805 11.6805 11.9459 11.9459 12.3952 12.3952 12.5081 12.5081 13.0373 13.0373 13.2883 13.2883 14.1137 14.1137 14.5258 14.5258 15.0821 15.0821 15.1826 15.1826 15.5283 15.5283 16.1406 16.1406 16.9474 16.9474 21.1106 21.1106 22.5236 22.5236 23.9168 23.9168 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.3089 0.3089 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.3333-0.0000 ( 2890 PWs) bands (ev): -57.7470 -57.7470 -24.6969 -24.6969 -24.4111 -24.4111 -24.4091 -24.4091 7.9991 7.9991 10.1537 10.1537 10.5567 10.5567 10.8446 10.8446 11.2986 11.2986 11.4597 11.4597 11.8348 11.8348 13.5171 13.5171 13.6709 13.6709 14.1317 14.1317 14.2276 14.2276 14.9380 14.9380 15.3865 15.3865 15.4408 15.4408 15.8307 15.8307 16.5320 16.5320 17.9052 17.9052 21.4520 21.4520 22.3576 22.3576 24.3674 24.3674 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.3333 0.1738 ( 2896 PWs) bands (ev): -57.7469 -57.7469 -24.6972 -24.6972 -24.4111 -24.4111 -24.4097 -24.4097 8.3334 8.3334 10.4192 10.4192 10.7745 10.7745 10.9566 10.9566 11.3931 11.3931 11.5330 11.5330 11.9457 11.9457 13.0215 13.0215 13.3269 13.3269 13.7757 13.7757 14.4084 14.4084 14.8149 14.8149 15.2334 15.2334 15.6597 15.6597 16.0938 16.0938 16.7354 16.7354 17.1934 17.1934 20.6267 20.6267 22.3933 22.3933 23.7587 23.7587 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.3333 0.3477 ( 2882 PWs) bands (ev): -57.7469 -57.7469 -24.6977 -24.6977 -24.4116 -24.4116 -24.4104 -24.4104 9.2170 9.2170 11.0310 11.0310 11.1290 11.1290 11.2597 11.2597 11.5562 11.5562 11.9288 11.9288 12.0242 12.0242 12.4035 12.4035 12.4695 12.4695 13.8090 13.8090 14.3199 14.3199 14.7449 14.7449 15.1139 15.1139 15.3815 15.3815 15.6836 15.6836 16.2035 16.2035 16.9682 16.9682 19.4541 19.4541 21.4511 21.4511 23.9523 23.9523 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0883 0.0883 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.3333-0.5215 ( 2882 PWs) bands (ev): -57.7468 -57.7468 -24.6979 -24.6979 -24.4121 -24.4121 -24.4106 -24.4106 10.1192 10.1192 10.5875 10.5875 11.4965 11.4965 11.5660 11.5660 11.6496 11.6496 11.8779 11.8779 11.9992 11.9992 12.4475 12.4475 12.9379 12.9379 13.1793 13.1793 14.2235 14.2235 14.5276 14.5276 14.8535 14.8535 15.1942 15.1942 15.5722 15.5722 15.8935 15.8935 16.6143 16.6143 19.6410 19.6410 20.3911 20.3911 25.2582 25.2583 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000-0.5000 0.0000 ( 2878 PWs) bands (ev): -57.7469 -57.7469 -24.6972 -24.6972 -24.4116 -24.4116 -24.4093 -24.4093 8.8537 8.8537 10.1367 10.1367 10.5981 10.5981 10.9619 10.9619 11.7699 11.7699 12.1853 12.1853 12.3550 12.3550 12.7404 12.7404 13.2241 13.2241 13.3435 13.3435 13.9979 13.9979 14.4229 14.4229 14.9166 14.9166 15.0613 15.0613 15.1319 15.1319 16.4850 16.4850 17.8987 17.8987 22.6262 22.6262 23.9667 23.9667 24.2269 24.2269 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000-0.5000 0.1738 ( 2898 PWs) bands (ev): -57.7469 -57.7469 -24.6975 -24.6975 -24.4117 -24.4117 -24.4098 -24.4098 9.2072 9.2072 10.2924 10.2924 10.8742 10.8742 11.1205 11.1205 11.7044 11.7044 11.9664 11.9664 12.3371 12.3371 12.5110 12.5110 13.0520 13.0520 13.2607 13.2607 14.0214 14.0214 14.3398 14.3398 15.1615 15.1615 15.2468 15.2468 15.6110 15.6110 16.3666 16.3666 17.1557 17.1557 21.4701 21.4701 22.7790 22.7790 23.9282 23.9282 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000-0.5000 0.3477 ( 2902 PWs) bands (ev): -57.7469 -57.7469 -24.6978 -24.6978 -24.4119 -24.4119 -24.4106 -24.4106 10.0762 10.0762 10.5526 10.5526 11.4608 11.4608 11.5082 11.5082 11.6170 11.6170 11.8554 11.8554 11.9066 11.9066 12.4617 12.4617 12.9770 12.9770 13.1704 13.1704 14.1252 14.1252 14.3911 14.3911 14.8770 14.8770 15.3641 15.3641 15.6708 15.6708 15.9711 15.9711 16.7126 16.7126 19.7178 19.7178 20.4468 20.4468 25.3724 25.3725 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000-0.5000-0.5215 ( 2900 PWs) bands (ev): -57.7469 -57.7469 -24.6980 -24.6980 -24.4122 -24.4122 -24.4108 -24.4108 10.5366 10.5366 10.6731 10.6731 11.5647 11.5647 11.6949 11.6949 11.7503 11.7503 11.8595 11.8595 12.2332 12.2332 12.4274 12.4274 12.8191 12.8191 13.2325 13.2325 14.3170 14.3170 14.3511 14.3511 14.4572 14.4572 14.8422 14.8422 15.4227 15.4227 15.6352 15.6352 17.0386 17.0386 19.3461 19.3461 19.4366 19.4366 26.0303 26.0303 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0005 0.0005 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1667 0.1667-0.0000 ( 2901 PWs) bands (ev): -57.7470 -57.7470 -24.6965 -24.6965 -24.4102 -24.4102 -24.4092 -24.4092 7.3782 7.3782 9.8443 9.8443 10.7136 10.7136 10.7784 10.7784 10.9233 10.9233 11.0218 11.0218 11.2841 11.2841 13.6205 13.6205 14.1716 14.1716 14.5597 14.5597 14.8663 14.8663 15.4701 15.4701 15.9619 15.9619 16.3016 16.3016 16.6770 16.6770 17.4282 17.4282 17.7348 17.7348 19.0318 19.0318 21.3044 21.3044 24.8473 24.8473 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1667 0.1667 0.1738 ( 2899 PWs) bands (ev): -57.7470 -57.7470 -24.6969 -24.6969 -24.4104 -24.4104 -24.4097 -24.4097 7.7208 7.7208 10.0871 10.0871 10.7952 10.7952 10.9140 10.9140 11.0275 11.0275 11.3215 11.3215 11.4802 11.4802 13.1872 13.1872 14.0662 14.0662 14.3535 14.3535 14.7547 14.7547 15.1788 15.1788 15.5349 15.5349 15.9061 15.9061 16.0731 16.0731 17.5051 17.5051 18.5059 18.5059 19.6699 19.6699 20.0927 20.0927 25.4012 25.4012 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1667 0.1667 0.3477 ( 2879 PWs) bands (ev): -57.7469 -57.7469 -24.6975 -24.6975 -24.4114 -24.4114 -24.4102 -24.4102 8.6498 8.6498 10.6178 10.6178 10.9726 10.9726 11.1928 11.1928 11.3573 11.3573 11.6956 11.6956 12.1422 12.1422 12.8157 12.8157 13.2181 13.2181 13.3662 13.3662 14.5310 14.5310 14.8913 14.8913 15.1593 15.1593 15.5279 15.5279 15.7267 15.7267 16.9612 16.9612 17.2911 17.2911 20.6355 20.6355 20.8816 20.8816 23.5597 23.5598 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.1394 0.1394 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1667 0.1667-0.5215 ( 2880 PWs) bands (ev): -57.7469 -57.7469 -24.6978 -24.6978 -24.4121 -24.4121 -24.4103 -24.4103 9.5444 9.5444 10.4584 10.4584 11.1361 11.1361 11.3542 11.3542 11.5864 11.5864 12.0365 12.0365 12.1849 12.1849 12.6265 12.6265 13.0143 13.0143 13.0883 13.0883 14.5198 14.5198 14.6986 14.6986 14.9743 14.9743 15.1666 15.1666 15.6104 15.6104 15.9966 15.9966 16.9251 16.9251 21.4968 21.4968 21.9167 21.9167 22.1875 22.1875 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.6968 0.6968 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1667 0.3333-0.0000 ( 2905 PWs) bands (ev): -57.7470 -57.7470 -24.6971 -24.6971 -24.4112 -24.4112 -24.4095 -24.4095 8.3102 8.3102 10.3888 10.3888 10.7460 10.7460 11.0012 11.0012 11.3574 11.3574 11.5834 11.5834 11.8931 11.8931 13.0743 13.0743 13.2733 13.2733 13.8951 13.8951 14.4455 14.4455 14.8472 14.8472 15.1618 15.1618 15.6750 15.6750 16.0464 16.0464 16.5726 16.5726 17.2115 17.2115 20.0859 20.0859 22.8039 22.8039 23.3401 23.3401 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1667 0.3333 0.1738 ( 2896 PWs) bands (ev): -57.7469 -57.7469 -24.6973 -24.6973 -24.4112 -24.4112 -24.4100 -24.4100 8.5745 8.5745 10.5561 10.5561 10.8608 10.8608 11.1572 11.1572 11.4413 11.4413 11.5891 11.5891 12.1405 12.1405 12.8659 12.8659 13.1337 13.1337 13.4261 13.4261 14.4558 14.4558 14.9256 14.9256 15.0844 15.0844 15.5043 15.5043 15.8819 15.8819 16.8695 16.8695 17.3202 17.3202 20.5889 20.5889 21.1640 21.1640 23.4639 23.4639 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9927 0.9927 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1667 0.3333 0.3477 ( 2888 PWs) bands (ev): -57.7469 -57.7469 -24.6976 -24.6976 -24.4115 -24.4115 -24.4106 -24.4106 9.2652 9.2652 10.7458 10.7458 10.9816 10.9816 11.2620 11.2620 11.6283 11.6283 12.1119 12.1119 12.3265 12.3265 12.6432 12.6432 12.8861 12.8861 13.2185 13.2185 14.4186 14.4186 14.6598 14.6598 14.9787 14.9787 15.2676 15.2676 15.6884 15.6884 16.8260 16.8260 17.3478 17.3478 19.3841 19.3841 21.0684 21.0684 22.4070 22.4070 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9997 0.9997 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1667 0.3333-0.5215 ( 2886 PWs) bands (ev): -57.7469 -57.7469 -24.6978 -24.6978 -24.4119 -24.4119 -24.4106 -24.4106 9.9665 9.9665 10.4472 10.4472 10.8043 10.8043 11.3111 11.3111 11.8813 11.8813 12.1966 12.1966 12.4096 12.4096 12.8798 12.8798 13.0775 13.0775 13.2380 13.2380 14.2379 14.2379 14.6988 14.6988 14.8798 14.8798 15.1876 15.1876 15.6343 15.6343 16.3637 16.3637 16.7054 16.7054 19.6238 19.6238 20.2166 20.2166 23.0707 23.0707 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1667-0.5000 0.0000 ( 2892 PWs) bands (ev): -57.7469 -57.7469 -24.6974 -24.6974 -24.4117 -24.4117 -24.4097 -24.4097 9.1789 9.1789 10.2707 10.2707 10.8476 10.8476 11.1569 11.1569 11.6687 11.6687 12.0848 12.0848 12.3651 12.3651 12.5102 12.5102 13.1220 13.1220 13.2745 13.2745 14.0608 14.0608 14.3006 14.3006 15.0630 15.0630 15.1242 15.1242 15.5845 15.5845 16.2882 16.2882 17.1611 17.1611 20.9560 20.9560 22.1334 22.1334 24.4737 24.4737 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1667-0.5000 0.1738 ( 2892 PWs) bands (ev): -57.7469 -57.7469 -24.6975 -24.6975 -24.4116 -24.4116 -24.4101 -24.4101 9.3942 9.3942 10.3507 10.3507 11.0635 11.0635 11.3176 11.3176 11.4594 11.4594 12.1051 12.1051 12.2830 12.2830 12.5910 12.5910 12.8599 12.8599 13.0523 13.0523 14.4345 14.4345 14.6510 14.6510 14.9279 14.9279 15.2302 15.2302 15.6871 15.6871 16.1160 16.1160 17.0208 17.0208 21.5354 21.5354 22.0832 22.0832 22.3088 22.3088 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0020 0.0020 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1667-0.5000 0.3477 ( 2890 PWs) bands (ev): -57.7469 -57.7469 -24.6977 -24.6977 -24.4117 -24.4117 -24.4107 -24.4107 9.9185 9.9185 10.4114 10.4114 10.8008 10.8008 11.3326 11.3326 11.8503 11.8503 12.2561 12.2561 12.3687 12.3687 12.7906 12.7906 13.0457 13.0457 13.1627 13.1627 14.1846 14.1846 14.5863 14.5863 14.9580 14.9580 15.2287 15.2287 15.6732 15.6732 16.4592 16.4592 16.7902 16.7902 19.7246 19.7246 20.2621 20.2621 23.1730 23.1730 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1667-0.5000-0.5215 ( 2892 PWs) bands (ev): -57.7469 -57.7469 -24.6978 -24.6978 -24.4119 -24.4119 -24.4108 -24.4108 10.3499 10.3499 10.4421 10.4421 10.6561 10.6561 10.8055 10.8055 12.2210 12.2210 12.3250 12.3250 12.8999 12.8999 13.0320 13.0320 13.1659 13.1659 13.4949 13.4949 13.9020 13.9020 14.6124 14.6124 14.7680 14.7680 15.1116 15.1116 15.6004 15.6004 16.0349 16.0349 16.9543 16.9543 19.1242 19.1242 19.2183 19.2183 24.0447 24.0447 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.2112 0.2112 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3333 0.3333-0.0000 ( 2887 PWs) bands (ev): -57.7469 -57.7469 -24.6975 -24.6975 -24.4115 -24.4115 -24.4101 -24.4101 9.1439 9.1439 10.9511 10.9511 11.0205 11.0205 11.3413 11.3413 11.5534 11.5534 11.9131 11.9131 12.0213 12.0213 12.4337 12.4337 12.5860 12.5860 13.8720 13.8720 14.3987 14.3987 14.6435 14.6435 15.0145 15.0145 15.2865 15.2865 15.5638 15.5638 16.1866 16.1866 16.8653 16.8653 19.0328 19.0328 21.0041 21.0041 24.4620 24.4620 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9947 0.9947 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3333 0.3333 0.1738 ( 2894 PWs) bands (ev): -57.7469 -57.7469 -24.6975 -24.6975 -24.4114 -24.4114 -24.4104 -24.4104 9.2228 9.2228 10.7541 10.7541 10.9000 10.9000 11.3438 11.3438 11.5918 11.5918 12.1035 12.1035 12.3203 12.3203 12.6260 12.6260 12.9411 12.9411 13.2172 13.2172 14.3700 14.3700 14.6273 14.6273 14.9762 14.9762 15.1818 15.1818 15.6568 15.6568 16.8425 16.8425 17.2761 17.2761 19.0415 19.0415 20.9390 20.9390 22.6051 22.6051 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9990 0.9990 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3333 0.3333 0.3477 ( 2889 PWs) bands (ev): -57.7469 -57.7469 -24.6975 -24.6975 -24.4114 -24.4114 -24.4107 -24.4107 9.4853 9.4853 10.3692 10.3692 10.6942 10.6942 10.7948 10.7948 12.1917 12.1917 12.2658 12.2658 12.6869 12.6869 13.2914 13.2914 13.3258 13.3258 13.4857 13.4857 13.9910 13.9910 14.6240 14.6240 14.8827 14.8827 15.4036 15.4036 15.7412 15.7412 17.2409 17.2409 17.7434 17.7434 19.0983 19.0983 19.2551 19.2551 22.5405 22.7340 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3333 0.3333-0.5215 ( 2902 PWs) bands (ev): -57.7469 -57.7469 -24.6976 -24.6976 -24.4116 -24.4116 -24.4108 -24.4108 9.8653 9.8653 10.1702 10.1702 10.2421 10.2421 10.6102 10.6102 12.2481 12.2481 12.3288 12.3288 13.2635 13.2635 13.4917 13.4917 13.6071 13.6071 13.7119 13.7119 14.0909 14.0909 14.7699 14.7699 15.0755 15.0755 15.5806 15.5806 16.0948 16.0948 16.3250 16.3250 17.1116 17.1116 18.8915 18.8915 19.2998 19.2998 21.7922 21.7922 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3333-0.5000 0.0000 ( 2898 PWs) bands (ev): -57.7469 -57.7469 -24.6977 -24.6977 -24.4119 -24.4119 -24.4102 -24.4102 9.9998 9.9998 10.5150 10.5150 11.4275 11.4275 11.5666 11.5666 11.6643 11.6643 11.9606 11.9606 12.0131 12.0131 12.4560 12.4560 13.0377 13.0377 13.2156 13.2156 14.1332 14.1332 14.2988 14.2988 14.7681 14.7681 15.1463 15.1463 15.4720 15.4720 15.8830 15.8830 16.5931 16.5931 19.3036 19.3036 19.9775 19.9775 25.8101 25.8103 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3333-0.5000 0.1738 ( 2900 PWs) bands (ev): -57.7469 -57.7469 -24.6976 -24.6976 -24.4116 -24.4116 -24.4105 -24.4105 9.8910 9.8910 10.4041 10.4041 10.8280 10.8280 11.4050 11.4050 11.8335 11.8335 12.3083 12.3083 12.3498 12.3498 12.8204 12.8204 12.9868 12.9868 13.1724 13.1724 14.1493 14.1493 14.6667 14.6667 14.8827 14.8827 15.1021 15.1021 15.5550 15.5550 16.3808 16.3808 16.7246 16.7246 19.3897 19.3897 19.9092 19.9092 23.5375 23.5375 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3333-0.5000 0.3477 ( 2900 PWs) bands (ev): -57.7469 -57.7469 -24.6975 -24.6975 -24.4113 -24.4113 -24.4108 -24.4108 9.8460 9.8460 10.1448 10.1448 10.2326 10.2326 10.6855 10.6855 12.2311 12.2311 12.4747 12.4747 13.0908 13.0908 13.3651 13.3651 13.5242 13.5242 13.6862 13.6862 14.1372 14.1372 14.8043 14.8043 14.9738 14.9738 15.6036 15.6036 16.1282 16.1282 16.3115 16.3115 17.1882 17.1882 18.9042 18.9042 19.2332 19.2332 21.9807 21.9807 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3333-0.5000-0.5215 ( 2892 PWs) bands (ev): -57.7469 -57.7469 -24.6974 -24.6974 -24.4114 -24.4114 -24.4108 -24.4108 9.9993 9.9993 10.0284 10.0284 10.0878 10.0878 10.1217 10.1217 12.2680 12.2680 12.4990 12.4990 13.3718 13.3718 13.7774 13.7774 13.9724 13.9724 14.0470 14.0470 14.3910 14.3910 15.2330 15.2330 15.4148 15.4148 15.5642 15.5642 15.8258 15.8258 16.5266 16.5266 16.9286 16.9286 18.2904 18.2904 18.3753 18.3753 22.2639 22.2639 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.6389 0.6389 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.5000-0.5000 0.0000 ( 2912 PWs) bands (ev): -57.7469 -57.7469 -24.6979 -24.6979 -24.4121 -24.4121 -24.4105 -24.4105 10.5024 10.5024 10.6746 10.6746 11.5433 11.5433 11.6981 11.6981 11.8762 11.8762 11.9299 11.9299 12.2681 12.2681 12.4269 12.4269 12.8771 12.8771 13.2877 13.2877 14.1817 14.1817 14.2262 14.2262 14.4057 14.4057 14.6081 14.6081 15.2359 15.2359 15.4779 15.4779 16.9639 16.9639 18.9405 18.9405 19.0109 19.0109 26.4280 26.4283 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.1172 0.1172 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.5000-0.5000 0.1738 ( 2916 PWs) bands (ev): -57.7469 -57.7469 -24.6977 -24.6977 -24.4118 -24.4118 -24.4107 -24.4107 10.3403 10.3403 10.4416 10.4416 10.6949 10.6949 10.8740 10.8740 12.3298 12.3298 12.3513 12.3513 12.7905 12.7905 13.0501 13.0501 13.0980 13.0980 13.4359 13.4359 13.7153 13.7153 14.6219 14.6219 14.7907 14.7907 15.0410 15.0410 15.4316 15.4316 15.9962 15.9962 16.9103 16.9103 18.7843 18.7843 18.8621 18.8621 24.3837 24.3837 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.8721 0.8721 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.5000-0.5000 0.3477 ( 2912 PWs) bands (ev): -57.7469 -57.7469 -24.6974 -24.6974 -24.4111 -24.4111 -24.4110 -24.4110 10.0135 10.0135 10.0285 10.0285 10.0490 10.0490 10.1878 10.1878 12.4046 12.4046 12.4718 12.4718 13.3040 13.3040 13.6228 13.6228 13.8556 13.8556 13.8796 13.8796 14.5510 14.5510 15.1831 15.1831 15.5187 15.5187 15.5253 15.5253 15.8686 15.8686 16.5072 16.5072 17.0748 17.0748 18.1391 18.1391 18.1692 18.1692 22.2952 22.2952 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.5000-0.5000-0.5215 ( 2896 PWs) bands (ev): -57.7469 -57.7469 -24.6972 -24.6972 -24.4112 -24.4112 -24.4107 -24.4107 9.7762 9.7762 9.8785 9.8785 9.8841 9.8841 9.9417 9.9417 12.2754 12.2754 12.4917 12.4917 13.3253 13.3253 14.3108 14.3108 14.3684 14.3684 14.3747 14.3747 15.1890 15.1890 15.4666 15.4666 15.7205 15.7205 15.7517 15.7517 16.2958 16.2958 16.6237 16.6237 16.9457 16.9457 17.4600 17.4600 17.5713 17.5713 21.5773 21.5773 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.3351 0.3351 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 the Fermi energy is 16.9364 ev ! total energy = -322.36536081 Ry Harris-Foulkes estimate = -322.36536082 Ry estimated scf accuracy < 8.5E-09 Ry The total energy is the sum of the following terms: one-electron contribution = -35.79988956 Ry hartree contribution = 56.24694272 Ry xc contribution = -89.15749479 Ry ewald contribution = -253.65473288 Ry smearing contrib. (-TS) = -0.00018630 Ry convergence has been achieved in 9 iterations Writing output data file MgPt3.save init_run : 1.03s CPU 1.09s WALL ( 1 calls) electrons : 31.16s CPU 31.84s WALL ( 1 calls) Called by init_run: wfcinit : 0.84s CPU 0.86s WALL ( 1 calls) potinit : 0.02s CPU 0.02s WALL ( 1 calls) Called by electrons: c_bands : 26.66s CPU 27.27s WALL ( 10 calls) sum_band : 3.98s CPU 4.03s WALL ( 10 calls) v_of_rho : 0.04s CPU 0.04s WALL ( 10 calls) v_h : 0.00s CPU 0.00s WALL ( 10 calls) v_xc : 0.03s CPU 0.03s WALL ( 10 calls) newd : 0.48s CPU 0.49s WALL ( 10 calls) mix_rho : 0.02s CPU 0.02s WALL ( 10 calls) Called by c_bands: init_us_2 : 0.08s CPU 0.06s WALL ( 840 calls) cegterg : 25.65s CPU 26.00s WALL ( 400 calls) Called by sum_band: sum_band:bec : 1.28s CPU 1.28s WALL ( 400 calls) addusdens : 0.26s CPU 0.26s WALL ( 10 calls) Called by *egterg: h_psi : 13.32s CPU 13.63s WALL ( 1779 calls) s_psi : 1.03s CPU 1.06s WALL ( 1779 calls) g_psi : 0.03s CPU 0.04s WALL ( 1339 calls) cdiaghg : 9.65s CPU 9.56s WALL ( 1699 calls) cegterg:over : 0.89s CPU 0.87s WALL ( 1339 calls) cegterg:upda : 0.58s CPU 0.64s WALL ( 1339 calls) cegterg:last : 0.21s CPU 0.25s WALL ( 412 calls) cdiaghg:chol : 0.50s CPU 0.54s WALL ( 1699 calls) cdiaghg:inve : 0.37s CPU 0.34s WALL ( 1699 calls) cdiaghg:para : 0.56s CPU 0.56s WALL ( 3398 calls) Called by h_psi: h_psi:vloc : 10.74s CPU 11.15s WALL ( 1779 calls) h_psi:vnl : 2.54s CPU 2.43s WALL ( 1779 calls) add_vuspsi : 1.40s CPU 1.28s WALL ( 1779 calls) General routines calbec : 1.41s CPU 1.45s WALL ( 2179 calls) fft : 0.08s CPU 0.08s WALL ( 304 calls) ffts : 0.00s CPU 0.01s WALL ( 80 calls) fftw : 11.65s CPU 12.01s WALL ( 269112 calls) interpolate : 0.02s CPU 0.03s WALL ( 80 calls) Parallel routines fft_scatter : 6.24s CPU 6.22s WALL ( 269496 calls) PWSCF : 34.85s CPU 36.92s WALL This run was terminated on: 20:44:50 5Jan2017 =------------------------------------------------------------------------------= JOB DONE. =------------------------------------------------------------------------------=