Program PWSCF v.5.3.0 (svn rev. 11974) starts on 5Jan2017 at 18:52: 6 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 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 48 39 11 2480 1865 279 Max 49 40 12 2483 1886 286 Sum 1741 1433 405 89313 67447 10113 bravais-lattice index = 14 lattice parameter (alat) = 7.5022 a.u. unit-cell volume = 696.8694 (a.u.)^3 number of atoms/cell = 6 number of atomic types = 3 number of electrons = 58.00 number of Kohn-Sham states= 70 kinetic-energy cutoff = 80.0000 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)= 7.502212 celldm(2)= 1.000000 celldm(3)= 1.650378 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 1.650378 ) 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 0.605922 ) PseudoPot. # 1 for Ge read from file: /users/gautes/Pseudo/Ge.rel-pbe-n-rrkjus_psl.1.0.0.UPF MD5 check sum: 069ab8842bb693aa9ce6e533f48e0b78 Pseudo is Ultrasoft + core correction, Zval = 4.0 Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9656 Using radial grid of 1207 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 Mn read from file: /users/gautes/Pseudo/Mn.rel-pbe-oncvpsp.UPF MD5 check sum: d838f0974ec4eb0180564ac5264e0bcc Pseudo is Norm-conserving, Zval = 15.0 Generated using ONCVPSP code by D. R. Hamann Using radial grid of 1464 points, 10 beta functions with: l(1) = 0 l(2) = 0 l(3) = 1 l(4) = 1 l(5) = 1 l(6) = 1 l(7) = 2 l(8) = 2 l(9) = 2 l(10) = 2 PseudoPot. # 3 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 atomic species valence mass pseudopotential Ge 4.00 72.64000 Ge( 1.00) Mn 15.00 54.93800 Mn( 1.00) Mg 10.00 24.30500 Mg( 1.00) 16 Sym. Ops., with inversion, found (12 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 [0,0,1] cryst. s( 2) = ( -1 0 0 ) f =( -0.5000000 ) ( 0 -1 0 ) ( 0.5000000 ) ( 0 0 1 ) ( 0.0000000 ) cart. s( 2) = ( -1.0000000 0.0000000 0.0000000 ) f =( -0.5000000 ) ( 0.0000000 -1.0000000 0.0000000 ) ( 0.5000000 ) ( 0.0000000 0.0000000 1.0000000 ) ( 0.0000000 ) isym = 3 180 deg rotation - cart. axis [0,1,0] cryst. s( 3) = ( -1 0 0 ) f =( 0.0000000 ) ( 0 1 0 ) ( 0.5000000 ) ( 0 0 -1 ) ( 0.0000000 ) cart. s( 3) = ( -1.0000000 0.0000000 -0.0000000 ) f =( 0.0000000 ) ( 0.0000000 1.0000000 -0.0000000 ) ( 0.5000000 ) ( 0.0000000 0.0000000 -1.0000000 ) ( 0.0000000 ) isym = 4 180 deg rotation - cart. axis [1,0,0] cryst. s( 4) = ( 1 0 0 ) f =( -0.5000000 ) ( 0 -1 0 ) ( 0.0000000 ) ( 0 0 -1 ) ( 0.0000000 ) cart. s( 4) = ( 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 = 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 ) f =( -0.5000000 ) ( -1 0 0 ) ( 0.5000000 ) ( 0 0 -1 ) ( 0.0000000 ) cart. s( 6) = ( -0.0000000 -1.0000000 0.0000000 ) f =( -0.5000000 ) ( -1.0000000 0.0000000 0.0000000 ) ( 0.5000000 ) ( 0.0000000 0.0000000 -1.0000000 ) ( 0.0000000 ) isym = 7 90 deg rotation - cart. axis [0,0,-1] cryst. s( 7) = ( 0 -1 0 ) f =( -0.5000000 ) ( 1 0 0 ) ( 0.0000000 ) ( 0 0 1 ) ( 0.0000000 ) cart. s( 7) = ( -0.0000000 1.0000000 0.0000000 ) f =( -0.5000000 ) ( -1.0000000 0.0000000 0.0000000 ) ( 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) ( 0.0000000 ) isym = 8 90 deg rotation - cart. axis [0,0,1] cryst. s( 8) = ( 0 1 0 ) f =( 0.0000000 ) ( -1 0 0 ) ( 0.5000000 ) ( 0 0 1 ) ( 0.0000000 ) cart. s( 8) = ( 0.0000000 -1.0000000 0.0000000 ) f =( 0.0000000 ) ( 1.0000000 -0.0000000 -0.0000000 ) ( 0.5000000 ) ( 0.0000000 0.0000000 1.0000000 ) ( 0.0000000 ) 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 ) f =( -0.5000000 ) ( 0 1 0 ) ( 0.5000000 ) ( 0 0 -1 ) ( 0.0000000 ) cart. s(10) = ( 1.0000000 0.0000000 -0.0000000 ) f =( -0.5000000 ) ( 0.0000000 1.0000000 -0.0000000 ) ( 0.5000000 ) ( 0.0000000 0.0000000 -1.0000000 ) ( 0.0000000 ) isym = 11 inv. 180 deg rotation - cart. axis [0,1,0] cryst. s(11) = ( 1 0 0 ) f =( 0.0000000 ) ( 0 -1 0 ) ( 0.5000000 ) ( 0 0 1 ) ( 0.0000000 ) cart. s(11) = ( 1.0000000 -0.0000000 0.0000000 ) f =( 0.0000000 ) ( 0.0000000 -1.0000000 0.0000000 ) ( 0.5000000 ) ( 0.0000000 0.0000000 1.0000000 ) ( 0.0000000 ) isym = 12 inv. 180 deg rotation - cart. axis [1,0,0] cryst. s(12) = ( -1 0 0 ) f =( -0.5000000 ) ( 0 1 0 ) ( 0.0000000 ) ( 0 0 1 ) ( 0.0000000 ) cart. s(12) = ( -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 = 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 ) f =( -0.5000000 ) ( 1 0 0 ) ( 0.5000000 ) ( 0 0 1 ) ( 0.0000000 ) cart. s(14) = ( 0.0000000 1.0000000 0.0000000 ) f =( -0.5000000 ) ( 1.0000000 -0.0000000 -0.0000000 ) ( 0.5000000 ) ( 0.0000000 0.0000000 1.0000000 ) ( 0.0000000 ) isym = 15 inv. 90 deg rotation - cart. axis [0,0,-1] cryst. s(15) = ( 0 1 0 ) f =( -0.5000000 ) ( -1 0 0 ) ( 0.0000000 ) ( 0 0 -1 ) ( 0.0000000 ) cart. s(15) = ( 0.0000000 -1.0000000 -0.0000000 ) f =( -0.5000000 ) ( 1.0000000 -0.0000000 -0.0000000 ) ( 0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) ( 0.0000000 ) isym = 16 inv. 90 deg rotation - cart. axis [0,0,1] cryst. s(16) = ( 0 -1 0 ) f =( 0.0000000 ) ( 1 0 0 ) ( 0.5000000 ) ( 0 0 -1 ) ( 0.0000000 ) cart. s(16) = ( -0.0000000 1.0000000 -0.0000000 ) f =( 0.0000000 ) ( -1.0000000 0.0000000 0.0000000 ) ( 0.5000000 ) ( 0.0000000 0.0000000 -1.0000000 ) ( 0.0000000 ) 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= 30 Fermi-Dirac smearing, width (Ry)= 0.0010 cart. coord. in units 2pi/alat k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0051020 k( 2) = ( 0.0000000 0.0000000 0.1514805), wk = 0.0102041 k( 3) = ( 0.0000000 0.0000000 -0.3029609), wk = 0.0051020 k( 4) = ( 0.0000000 0.1428571 -0.0000000), wk = 0.0204082 k( 5) = ( 0.0000000 0.1428571 0.1514805), wk = 0.0408163 k( 6) = ( 0.0000000 0.1428571 -0.3029609), wk = 0.0204082 k( 7) = ( 0.0000000 0.2857143 -0.0000000), wk = 0.0204082 k( 8) = ( 0.0000000 0.2857143 0.1514805), wk = 0.0408163 k( 9) = ( 0.0000000 0.2857143 -0.3029609), wk = 0.0204082 k( 10) = ( 0.0000000 0.4285714 -0.0000000), wk = 0.0204082 k( 11) = ( 0.0000000 0.4285714 0.1514805), wk = 0.0408163 k( 12) = ( 0.0000000 0.4285714 -0.3029609), wk = 0.0204082 k( 13) = ( 0.1428571 0.1428571 -0.0000000), wk = 0.0204082 k( 14) = ( 0.1428571 0.1428571 0.1514805), wk = 0.0408163 k( 15) = ( 0.1428571 0.1428571 -0.3029609), wk = 0.0204082 k( 16) = ( 0.1428571 0.2857143 -0.0000000), wk = 0.0408163 k( 17) = ( 0.1428571 0.2857143 0.1514805), wk = 0.0816327 k( 18) = ( 0.1428571 0.2857143 -0.3029609), wk = 0.0408163 k( 19) = ( 0.1428571 0.4285714 -0.0000000), wk = 0.0408163 k( 20) = ( 0.1428571 0.4285714 0.1514805), wk = 0.0816327 k( 21) = ( 0.1428571 0.4285714 -0.3029609), wk = 0.0408163 k( 22) = ( 0.2857143 0.2857143 -0.0000000), wk = 0.0204082 k( 23) = ( 0.2857143 0.2857143 0.1514805), wk = 0.0408163 k( 24) = ( 0.2857143 0.2857143 -0.3029609), wk = 0.0204082 k( 25) = ( 0.2857143 0.4285714 -0.0000000), wk = 0.0408163 k( 26) = ( 0.2857143 0.4285714 0.1514805), wk = 0.0816327 k( 27) = ( 0.2857143 0.4285714 -0.3029609), wk = 0.0408163 k( 28) = ( 0.4285714 0.4285714 -0.0000000), wk = 0.0204082 k( 29) = ( 0.4285714 0.4285714 0.1514805), wk = 0.0408163 k( 30) = ( 0.4285714 0.4285714 -0.3029609), wk = 0.0204082 cryst. coord. k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0051020 k( 2) = ( 0.0000000 0.0000000 0.2500000), wk = 0.0102041 k( 3) = ( 0.0000000 0.0000000 -0.5000000), wk = 0.0051020 k( 4) = ( 0.0000000 0.1428571 -0.0000000), wk = 0.0204082 k( 5) = ( 0.0000000 0.1428571 0.2500000), wk = 0.0408163 k( 6) = ( 0.0000000 0.1428571 -0.5000000), wk = 0.0204082 k( 7) = ( 0.0000000 0.2857143 -0.0000000), wk = 0.0204082 k( 8) = ( 0.0000000 0.2857143 0.2500000), wk = 0.0408163 k( 9) = ( 0.0000000 0.2857143 -0.5000000), wk = 0.0204082 k( 10) = ( 0.0000000 0.4285714 -0.0000000), wk = 0.0204082 k( 11) = ( 0.0000000 0.4285714 0.2500000), wk = 0.0408163 k( 12) = ( 0.0000000 0.4285714 -0.5000000), wk = 0.0204082 k( 13) = ( 0.1428571 0.1428571 -0.0000000), wk = 0.0204082 k( 14) = ( 0.1428571 0.1428571 0.2500000), wk = 0.0408163 k( 15) = ( 0.1428571 0.1428571 -0.5000000), wk = 0.0204082 k( 16) = ( 0.1428571 0.2857143 -0.0000000), wk = 0.0408163 k( 17) = ( 0.1428571 0.2857143 0.2500000), wk = 0.0816327 k( 18) = ( 0.1428571 0.2857143 -0.5000000), wk = 0.0408163 k( 19) = ( 0.1428571 0.4285714 -0.0000000), wk = 0.0408163 k( 20) = ( 0.1428571 0.4285714 0.2500000), wk = 0.0816327 k( 21) = ( 0.1428571 0.4285714 -0.5000000), wk = 0.0408163 k( 22) = ( 0.2857143 0.2857143 -0.0000000), wk = 0.0204082 k( 23) = ( 0.2857143 0.2857143 0.2500000), wk = 0.0408163 k( 24) = ( 0.2857143 0.2857143 -0.5000000), wk = 0.0204082 k( 25) = ( 0.2857143 0.4285714 -0.0000000), wk = 0.0408163 k( 26) = ( 0.2857143 0.4285714 0.2500000), wk = 0.0816327 k( 27) = ( 0.2857143 0.4285714 -0.5000000), wk = 0.0408163 k( 28) = ( 0.4285714 0.4285714 -0.0000000), wk = 0.0204082 k( 29) = ( 0.4285714 0.4285714 0.2500000), wk = 0.0408163 k( 30) = ( 0.4285714 0.4285714 -0.5000000), wk = 0.0204082 Dense grid: 89313 G-vectors FFT dimensions: ( 48, 48, 80) Smooth grid: 67447 G-vectors FFT dimensions: ( 45, 45, 72) Largest allocated arrays est. size (Mb) dimensions Kohn-Sham Wavefunctions 0.51 Mb ( 476, 70) NL pseudopotentials 0.45 Mb ( 238, 124) Each V/rho on FFT grid 0.11 Mb ( 6912) Each G-vector array 0.02 Mb ( 2483) G-vector shells 0.01 Mb ( 1209) Largest temporary arrays est. size (Mb) dimensions Auxiliary wavefunctions 2.03 Mb ( 476, 280) Each subspace H/S matrix 0.07 Mb ( 70, 70) Each matrix 0.26 Mb ( 124, 2, 70) Arrays for rho mixing 0.84 Mb ( 6912, 8) Check: negative/imaginary core charge= -0.000007 0.000000 Initial potential from superposition of free atoms starting charge 57.99571, renormalised to 58.00000 Starting wfc are 76 randomized atomic wfcs total cpu time spent up to now is 2.7 secs per-process dynamical memory: 42.9 Mb Self-consistent Calculation iteration # 1 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.00E-02, avg # of iterations = 3.3 total cpu time spent up to now is 8.9 secs total energy = -686.35857856 Ry Harris-Foulkes estimate = -686.98312907 Ry estimated scf accuracy < 0.83989597 Ry iteration # 2 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.45E-03, avg # of iterations = 3.3 total cpu time spent up to now is 15.5 secs total energy = -686.15874733 Ry Harris-Foulkes estimate = -687.04898025 Ry estimated scf accuracy < 2.24649668 Ry iteration # 3 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.45E-03, avg # of iterations = 3.9 total cpu time spent up to now is 21.9 secs total energy = -686.21701423 Ry Harris-Foulkes estimate = -687.25453286 Ry estimated scf accuracy < 6.96101095 Ry iteration # 4 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.45E-03, avg # of iterations = 3.7 total cpu time spent up to now is 27.7 secs total energy = -686.72525472 Ry Harris-Foulkes estimate = -686.73239590 Ry estimated scf accuracy < 0.02056472 Ry iteration # 5 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.55E-05, avg # of iterations = 3.3 total cpu time spent up to now is 33.3 secs total energy = -686.72948460 Ry Harris-Foulkes estimate = -686.73005588 Ry estimated scf accuracy < 0.00151526 Ry iteration # 6 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.61E-06, avg # of iterations = 3.1 total cpu time spent up to now is 38.7 secs total energy = -686.72979118 Ry Harris-Foulkes estimate = -686.72981257 Ry estimated scf accuracy < 0.00009819 Ry iteration # 7 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.69E-07, avg # of iterations = 2.6 total cpu time spent up to now is 43.5 secs total energy = -686.72980691 Ry Harris-Foulkes estimate = -686.72980719 Ry estimated scf accuracy < 0.00000158 Ry iteration # 8 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.73E-09, avg # of iterations = 3.9 total cpu time spent up to now is 49.9 secs total energy = -686.72980774 Ry Harris-Foulkes estimate = -686.72980781 Ry estimated scf accuracy < 0.00000029 Ry iteration # 9 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 5.04E-10, avg # of iterations = 2.0 total cpu time spent up to now is 54.4 secs End of self-consistent calculation k = 0.0000 0.0000 0.0000 ( 8439 PWs) bands (ev): -69.1572 -69.1572 -69.1249 -69.1249 -66.5918 -66.5918 -66.5913 -66.5913 -38.9425 -38.9425 -38.8798 -38.8798 -37.7751 -37.7751 -37.7007 -37.7007 -37.6829 -37.6829 -37.6618 -37.6618 -33.5477 -33.5477 -33.5449 -33.5449 -33.2724 -33.2724 -33.2697 -33.2697 -33.2431 -33.2431 -33.2399 -33.2399 -1.1259 -1.1259 0.6616 0.6616 4.1141 4.1141 6.1462 6.1462 6.9394 6.9394 6.9642 6.9642 7.4855 7.4855 8.0746 8.0746 8.1610 8.1610 8.3538 8.3538 8.7506 8.7506 9.5154 9.5154 9.5533 9.5533 9.8764 9.8764 9.9439 9.9439 10.6600 10.6600 11.5030 11.5030 12.4994 12.4994 12.5925 12.5925 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 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 0.1515 ( 8399 PWs) bands (ev): -69.1512 -69.1512 -69.1261 -69.1261 -66.5918 -66.5918 -66.5913 -66.5913 -38.9426 -38.9426 -38.8797 -38.8797 -37.7752 -37.7752 -37.7007 -37.7007 -37.6828 -37.6828 -37.6616 -37.6616 -33.5477 -33.5477 -33.5449 -33.5449 -33.2724 -33.2724 -33.2696 -33.2696 -33.2430 -33.2430 -33.2399 -33.2399 -0.9481 -0.9481 0.2669 0.2669 4.6282 4.6282 6.0992 6.0992 6.8477 6.8477 6.8776 6.8776 7.4988 7.4988 8.2519 8.2519 8.3015 8.3015 8.3674 8.3674 8.8104 8.8104 9.3136 9.3136 9.6058 9.6058 9.6425 9.6425 9.9722 9.9722 10.6498 10.6498 11.6824 11.6824 11.7357 11.7357 12.3144 12.3144 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 0.5277 0.5277 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 0.0000-0.3030 ( 8428 PWs) bands (ev): -69.1501 -69.1501 -69.1305 -69.1305 -66.5918 -66.5918 -66.5913 -66.5913 -38.9426 -38.9426 -38.8797 -38.8797 -37.7753 -37.7753 -37.7008 -37.7008 -37.6827 -37.6827 -37.6616 -37.6616 -33.5477 -33.5477 -33.5449 -33.5449 -33.2725 -33.2725 -33.2697 -33.2697 -33.2430 -33.2430 -33.2400 -33.2400 -0.5388 -0.5388 -0.3213 -0.3213 5.2799 5.2799 5.9201 5.9201 6.7696 6.7696 6.8023 6.8023 7.4906 7.4906 8.1080 8.1080 8.4810 8.4810 8.5659 8.5659 8.8489 8.8489 9.0001 9.0001 9.7371 9.7371 9.7739 9.7739 9.9739 9.9739 10.6305 10.6305 11.0621 11.0621 11.1013 11.1013 12.4054 12.4054 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 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 0.1429-0.0000 ( 8427 PWs) bands (ev): -69.1527 -69.1527 -69.1280 -69.1280 -66.5917 -66.5917 -66.5914 -66.5914 -38.9394 -38.9394 -38.8828 -38.8828 -37.7698 -37.7698 -37.7000 -37.7000 -37.6839 -37.6839 -37.6675 -37.6675 -33.5477 -33.5477 -33.5451 -33.5451 -33.2724 -33.2724 -33.2699 -33.2699 -33.2430 -33.2430 -33.2400 -33.2400 -0.9615 -0.9615 0.7326 0.7326 4.3063 4.3063 6.0831 6.0831 6.5865 6.5865 7.0237 7.0237 7.1749 7.1749 7.5747 7.5747 8.1075 8.1075 8.4066 8.4066 9.0336 9.0336 9.0431 9.0431 9.4698 9.4698 9.8464 9.8464 10.4914 10.4914 10.5841 10.5841 10.9134 10.9134 12.5070 12.5070 12.5887 12.5887 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 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 0.1429 0.1515 ( 8425 PWs) bands (ev): -69.1527 -69.1527 -69.1276 -69.1276 -66.5917 -66.5917 -66.5914 -66.5914 -38.9394 -38.9394 -38.8828 -38.8828 -37.7698 -37.7698 -37.7000 -37.7000 -37.6839 -37.6839 -37.6675 -37.6675 -33.5476 -33.5476 -33.5451 -33.5451 -33.2724 -33.2724 -33.2699 -33.2699 -33.2429 -33.2429 -33.2401 -33.2401 -0.7886 -0.7886 0.3702 0.3702 4.7213 4.7213 6.0931 6.0931 6.4200 6.4200 6.9434 6.9434 7.4837 7.4837 7.5747 7.5747 8.2597 8.2597 8.2902 8.2902 8.9630 8.9630 9.0974 9.0974 9.5283 9.5283 9.8371 9.8371 9.9068 9.9068 10.6310 10.6310 10.9639 10.9639 11.8216 11.8216 12.5532 12.5532 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 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 0.1429-0.3030 ( 8408 PWs) bands (ev): -69.1509 -69.1509 -69.1273 -69.1273 -66.5918 -66.5918 -66.5913 -66.5913 -38.9394 -38.9394 -38.8828 -38.8828 -37.7697 -37.7697 -37.7000 -37.7000 -37.6838 -37.6838 -37.6675 -37.6675 -33.5476 -33.5476 -33.5451 -33.5451 -33.2724 -33.2724 -33.2699 -33.2699 -33.2428 -33.2428 -33.2402 -33.2402 -0.3882 -0.3882 -0.1906 -0.1906 5.2406 5.2406 5.8136 5.8136 6.5394 6.5394 6.8775 6.8775 7.5712 7.5712 7.7709 7.7709 8.0795 8.0795 8.4314 8.4314 8.8802 8.8802 9.1661 9.1661 9.6118 9.6118 9.6958 9.6958 9.8473 9.8473 10.4374 10.4374 10.7896 10.7896 11.1720 11.1720 12.6035 12.6035 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 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 0.2857-0.0000 ( 8437 PWs) bands (ev): -69.1488 -69.1488 -69.1327 -69.1327 -66.5917 -66.5917 -66.5914 -66.5914 -38.9307 -38.9307 -38.8915 -38.8915 -37.7546 -37.7546 -37.6980 -37.6980 -37.6869 -37.6869 -37.6838 -37.6838 -33.5474 -33.5474 -33.5456 -33.5456 -33.2723 -33.2723 -33.2706 -33.2706 -33.2425 -33.2425 -33.2405 -33.2405 -0.4956 -0.4956 0.8540 0.8540 4.8563 4.8563 5.2800 5.2800 5.7518 5.7518 6.7562 6.7562 7.2151 7.2151 7.8359 7.8359 8.0124 8.0124 8.5350 8.5350 8.7059 8.7059 9.1578 9.1578 9.2052 9.2052 9.5222 9.5222 10.0864 10.0864 10.1089 10.1089 10.6334 10.6334 12.3261 12.3261 12.6395 12.6395 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 0.9997 0.9997 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 0.2857 0.1515 ( 8436 PWs) bands (ev): -69.1489 -69.1489 -69.1324 -69.1324 -66.5917 -66.5917 -66.5914 -66.5914 -38.9307 -38.9307 -38.8915 -38.8915 -37.7546 -37.7546 -37.6980 -37.6980 -37.6869 -37.6869 -37.6838 -37.6838 -33.5474 -33.5474 -33.5456 -33.5456 -33.2723 -33.2723 -33.2706 -33.2706 -33.2425 -33.2425 -33.2405 -33.2405 -0.3414 -0.3414 0.6034 0.6034 4.6709 4.6709 5.3872 5.3872 6.0278 6.0278 6.9667 6.9667 7.1585 7.1585 7.8243 7.8243 8.1000 8.1000 8.3035 8.3035 8.6857 8.6857 9.2041 9.2041 9.2288 9.2288 9.5113 9.5113 9.7287 9.7287 10.7744 10.7744 10.8382 10.8382 11.9618 11.9618 12.0504 12.0504 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 0.9997 0.9997 0.9982 0.9982 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 0.2857-0.3030 ( 8406 PWs) bands (ev): -69.1493 -69.1493 -69.1285 -69.1285 -66.5917 -66.5917 -66.5914 -66.5914 -38.9306 -38.9306 -38.8915 -38.8915 -37.7545 -37.7545 -37.6979 -37.6979 -37.6869 -37.6869 -37.6838 -37.6838 -33.5474 -33.5474 -33.5456 -33.5456 -33.2723 -33.2723 -33.2706 -33.2706 -33.2424 -33.2424 -33.2406 -33.2406 0.0153 0.0153 0.1553 0.1553 4.8257 4.8257 4.9535 4.9535 6.7190 6.7190 7.0661 7.0661 7.1183 7.1183 7.8243 7.8243 8.0842 8.0842 8.1746 8.1746 8.5522 8.5522 9.2388 9.2388 9.2657 9.2657 9.5206 9.5206 10.0540 10.0540 10.3074 10.3074 11.1370 11.1370 11.4061 11.4061 12.9533 12.9533 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 0.9963 0.9963 0.9741 0.9741 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 0.4286-0.0000 ( 8442 PWs) bands (ev): -69.1441 -69.1441 -69.1379 -69.1379 -66.5916 -66.5916 -66.5915 -66.5915 -38.9180 -38.9180 -38.9041 -38.9041 -37.7323 -37.7323 -37.7071 -37.7071 -37.6947 -37.6947 -37.6908 -37.6908 -33.5470 -33.5470 -33.5463 -33.5463 -33.2720 -33.2720 -33.2714 -33.2714 -33.2419 -33.2419 -33.2412 -33.2412 0.1616 0.1616 0.7213 0.7213 4.6418 4.6418 4.9108 4.9108 5.7086 5.7086 6.5029 6.5029 7.4892 7.4892 7.7822 7.7822 8.2477 8.2477 8.5613 8.5613 8.6326 8.6326 8.7523 8.7523 9.0756 9.0756 9.1451 9.1451 9.5924 9.5924 9.6660 9.6660 11.0823 11.0823 11.7778 11.7778 13.1838 13.1838 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.4286 0.1515 ( 8433 PWs) bands (ev): -69.1433 -69.1433 -69.1375 -69.1375 -66.5916 -66.5916 -66.5915 -66.5915 -38.9180 -38.9180 -38.9040 -38.9040 -37.7323 -37.7323 -37.7071 -37.7071 -37.6947 -37.6947 -37.6908 -37.6908 -33.5470 -33.5470 -33.5463 -33.5463 -33.2719 -33.2719 -33.2713 -33.2713 -33.2419 -33.2419 -33.2412 -33.2412 0.2597 0.2597 0.6686 0.6686 4.2471 4.2471 4.5311 4.5311 6.3851 6.3851 6.8627 6.8627 7.4677 7.4677 7.8022 7.8022 8.2435 8.2435 8.3913 8.3913 8.5002 8.5002 8.7498 8.7498 9.0801 9.0801 9.1454 9.1454 9.8166 9.8166 10.2615 10.2615 11.2423 11.2423 11.7791 11.7791 12.4933 12.4933 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.4286-0.3030 ( 8448 PWs) bands (ev): -69.1452 -69.1452 -69.1369 -69.1369 -66.5916 -66.5916 -66.5915 -66.5915 -38.9180 -38.9180 -38.9041 -38.9041 -37.7323 -37.7323 -37.7071 -37.7071 -37.6947 -37.6947 -37.6908 -37.6908 -33.5470 -33.5470 -33.5464 -33.5464 -33.2720 -33.2720 -33.2714 -33.2714 -33.2418 -33.2418 -33.2412 -33.2412 0.4602 0.4602 0.5120 0.5120 4.1276 4.1276 4.1294 4.1294 7.0494 7.0494 7.0573 7.0573 7.4474 7.4474 7.8166 7.8166 8.1989 8.1989 8.2442 8.2442 8.3206 8.3206 8.7453 8.7453 9.0874 9.0874 9.1447 9.1447 10.5915 10.5915 10.6886 10.6886 11.5421 11.5421 11.6385 11.6385 11.9107 11.9107 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1429 0.1429-0.0000 ( 8421 PWs) bands (ev): -69.1499 -69.1499 -69.1298 -69.1298 -66.5917 -66.5917 -66.5914 -66.5914 -38.9367 -38.9367 -38.8857 -38.8857 -37.7656 -37.7656 -37.6986 -37.6986 -37.6886 -37.6886 -37.6690 -37.6690 -33.5476 -33.5476 -33.5453 -33.5453 -33.2724 -33.2724 -33.2702 -33.2702 -33.2428 -33.2428 -33.2402 -33.2402 -0.7996 -0.7996 0.8050 0.8050 4.4957 4.4957 6.1391 6.1391 6.3792 6.3792 6.8869 6.8869 7.0155 7.0155 7.5720 7.5720 7.6257 7.6257 8.4491 8.4491 8.7346 8.7346 9.0833 9.0833 9.4810 9.4810 9.7638 9.7638 10.4869 10.4869 10.7717 10.7717 10.8812 10.8812 11.2054 11.2054 13.2673 13.2673 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 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 = 0.1429 0.1429 0.1515 ( 8433 PWs) bands (ev): -69.1514 -69.1514 -69.1297 -69.1297 -66.5917 -66.5917 -66.5914 -66.5914 -38.9367 -38.9367 -38.8857 -38.8857 -37.7656 -37.7656 -37.6986 -37.6986 -37.6886 -37.6886 -37.6690 -37.6690 -33.5476 -33.5476 -33.5453 -33.5453 -33.2724 -33.2724 -33.2702 -33.2702 -33.2428 -33.2428 -33.2402 -33.2402 -0.6316 -0.6316 0.4718 0.4718 4.8272 4.8272 6.0658 6.0658 6.3732 6.3732 6.7664 6.7664 7.2251 7.2251 7.6192 7.6192 7.9098 7.9098 8.2373 8.2373 8.8118 8.8118 9.0957 9.0957 9.4806 9.4806 9.7504 9.7504 9.9481 9.9481 10.2363 10.2363 10.8835 10.8835 11.6732 11.6732 13.0233 13.0233 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 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 = 0.1429 0.1429-0.3030 ( 8418 PWs) bands (ev): -69.1502 -69.1502 -69.1291 -69.1291 -66.5917 -66.5917 -66.5914 -66.5914 -38.9367 -38.9367 -38.8857 -38.8857 -37.7656 -37.7656 -37.6986 -37.6986 -37.6885 -37.6885 -37.6690 -37.6690 -33.5475 -33.5475 -33.5453 -33.5453 -33.2724 -33.2724 -33.2702 -33.2702 -33.2427 -33.2427 -33.2403 -33.2403 -0.2407 -0.2407 -0.0624 -0.0624 5.2514 5.2514 5.7279 5.7279 6.6018 6.6018 6.7143 6.7143 7.3885 7.3885 7.6242 7.6242 8.0123 8.0123 8.3158 8.3158 8.8067 8.8067 9.1074 9.1074 9.4954 9.4954 9.6645 9.6645 9.7260 9.7260 9.9213 9.9213 10.8157 10.8157 11.2341 11.2341 13.6145 13.6145 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 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 = 0.1429 0.2857-0.0000 ( 8434 PWs) bands (ev): -69.1471 -69.1471 -69.1340 -69.1340 -66.5917 -66.5917 -66.5914 -66.5914 -38.9291 -38.9291 -38.8937 -38.8937 -37.7540 -37.7540 -37.7010 -37.7010 -37.6945 -37.6945 -37.6737 -37.6737 -33.5474 -33.5474 -33.5458 -33.5458 -33.2723 -33.2723 -33.2708 -33.2708 -33.2424 -33.2424 -33.2406 -33.2406 -0.3420 -0.3420 0.9340 0.9340 5.0339 5.0339 5.4230 5.4230 5.7091 5.7091 6.6840 6.6840 7.1538 7.1538 7.4777 7.4777 7.8189 7.8189 8.3954 8.3954 8.5382 8.5382 8.9388 8.9388 9.3474 9.3474 9.4992 9.4992 10.1130 10.1130 10.2661 10.2661 10.4085 10.4085 11.0736 11.0736 13.2050 13.2050 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 0.0850 0.0850 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 = 0.1429 0.2857 0.1515 ( 8409 PWs) bands (ev): -69.1475 -69.1475 -69.1306 -69.1306 -66.5917 -66.5917 -66.5914 -66.5914 -38.9290 -38.9290 -38.8937 -38.8937 -37.7539 -37.7539 -37.7010 -37.7010 -37.6944 -37.6944 -37.6737 -37.6737 -33.5474 -33.5474 -33.5458 -33.5458 -33.2723 -33.2723 -33.2707 -33.2707 -33.2424 -33.2424 -33.2406 -33.2406 -0.1931 -0.1931 0.7021 0.7021 4.8363 4.8363 5.4124 5.4124 6.1007 6.1007 6.7692 6.7692 7.0784 7.0784 7.7167 7.7167 7.8454 7.8454 8.1547 8.1547 8.6415 8.6415 8.9653 8.9653 9.3205 9.3205 9.4823 9.4823 9.6838 9.6838 10.1713 10.1713 10.9423 10.9423 11.2770 11.2770 12.7950 12.7950 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 0.4018 0.4018 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 = 0.1429 0.2857-0.3030 ( 8424 PWs) bands (ev): -69.1485 -69.1485 -69.1313 -69.1313 -66.5917 -66.5917 -66.5914 -66.5914 -38.9291 -38.9291 -38.8937 -38.8937 -37.7539 -37.7539 -37.7011 -37.7011 -37.6944 -37.6944 -37.6737 -37.6737 -33.5474 -33.5474 -33.5458 -33.5458 -33.2723 -33.2723 -33.2708 -33.2708 -33.2423 -33.2423 -33.2407 -33.2407 0.1527 0.1527 0.2765 0.2765 4.9648 4.9648 5.0317 5.0317 6.7823 6.7823 6.7986 6.7986 6.8542 6.8542 7.7970 7.7970 7.9522 7.9522 8.1004 8.1004 8.5487 8.5487 8.9951 8.9951 9.2887 9.2887 9.4691 9.4691 9.7156 9.7156 9.9960 9.9960 10.9274 10.9274 11.4434 11.4434 12.8272 12.8272 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 0.8747 0.8747 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 = 0.1429 0.4286-0.0000 ( 8426 PWs) bands (ev): -69.1439 -69.1439 -69.1362 -69.1362 -66.5916 -66.5916 -66.5915 -66.5915 -38.9178 -38.9178 -38.9053 -38.9053 -37.7371 -37.7371 -37.7183 -37.7183 -37.6881 -37.6881 -37.6807 -37.6807 -33.5470 -33.5470 -33.5464 -33.5464 -33.2720 -33.2720 -33.2714 -33.2714 -33.2419 -33.2419 -33.2412 -33.2412 0.2975 0.2975 0.8266 0.8266 4.7426 4.7426 4.9530 4.9530 5.8760 5.8760 6.6472 6.6472 7.3548 7.3548 7.4210 7.4210 8.0930 8.0930 8.1937 8.1937 8.5594 8.5594 8.7221 8.7221 9.1977 9.1977 9.2181 9.2181 9.6350 9.6350 9.6811 9.6811 10.4939 10.4939 10.8120 10.8120 13.4940 13.4940 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 0.9998 0.9998 0.9992 0.9992 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1429 0.4286 0.1515 ( 8427 PWs) bands (ev): -69.1432 -69.1432 -69.1368 -69.1368 -66.5916 -66.5916 -66.5915 -66.5915 -38.9179 -38.9179 -38.9053 -38.9053 -37.7371 -37.7371 -37.7183 -37.7183 -37.6882 -37.6882 -37.6807 -37.6807 -33.5470 -33.5470 -33.5464 -33.5464 -33.2720 -33.2720 -33.2715 -33.2715 -33.2418 -33.2418 -33.2412 -33.2412 0.3902 0.3902 0.7754 0.7754 4.4062 4.4062 4.6406 4.6406 6.4047 6.4047 6.8445 6.8445 7.3377 7.3377 7.5645 7.5645 8.0732 8.0732 8.1226 8.1226 8.5088 8.5088 8.6894 8.6894 9.1626 9.1626 9.2010 9.2010 9.7086 9.7086 10.0372 10.0372 10.7852 10.7852 10.9654 10.9654 12.7378 12.7378 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 0.9998 0.9998 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1429 0.4286-0.3030 ( 8432 PWs) bands (ev): -69.1427 -69.1427 -69.1377 -69.1377 -66.5916 -66.5916 -66.5915 -66.5915 -38.9179 -38.9179 -38.9053 -38.9053 -37.7371 -37.7371 -37.7183 -37.7183 -37.6882 -37.6882 -37.6807 -37.6807 -33.5470 -33.5470 -33.5464 -33.5464 -33.2720 -33.2720 -33.2715 -33.2715 -33.2418 -33.2418 -33.2412 -33.2412 0.5809 0.5809 0.6251 0.6251 4.2794 4.2794 4.3042 4.3042 6.8484 6.8484 6.9751 6.9751 7.2661 7.2661 7.7217 7.7217 8.0594 8.0594 8.0885 8.0885 8.4008 8.4008 8.6570 8.6570 9.1671 9.1671 9.2024 9.2024 9.9012 9.9012 10.2457 10.2457 11.1372 11.1372 11.6118 11.6118 12.1772 12.1772 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 0.9997 0.9997 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2857 0.2857-0.0000 ( 8407 PWs) bands (ev): -69.1435 -69.1435 -69.1341 -69.1341 -66.5916 -66.5916 -66.5914 -66.5914 -38.9244 -38.9244 -38.8999 -38.8999 -37.7510 -37.7510 -37.7177 -37.7177 -37.6860 -37.6860 -37.6682 -37.6682 -33.5473 -33.5473 -33.5462 -33.5462 -33.2723 -33.2723 -33.2712 -33.2712 -33.2422 -33.2422 -33.2409 -33.2409 0.0874 0.0874 1.0983 1.0983 5.3725 5.3725 5.5310 5.5310 5.6224 5.6224 6.1098 6.1098 7.1079 7.1079 7.2872 7.2872 7.7977 7.7977 8.0814 8.0814 8.4390 8.4390 8.5082 8.5082 9.3791 9.3791 9.4560 9.4560 10.0703 10.0703 10.1491 10.1491 10.1803 10.1803 10.2710 10.2710 12.5312 12.5312 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0090 0.0090 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 = 0.2857 0.2857 0.1515 ( 8411 PWs) bands (ev): -69.1448 -69.1448 -69.1333 -69.1333 -66.5916 -66.5916 -66.5914 -66.5914 -38.9244 -38.9244 -38.8999 -38.8999 -37.7510 -37.7510 -37.7177 -37.7177 -37.6859 -37.6859 -37.6683 -37.6683 -33.5473 -33.5473 -33.5462 -33.5462 -33.2723 -33.2723 -33.2712 -33.2712 -33.2421 -33.2421 -33.2409 -33.2409 0.2159 0.2159 0.9314 0.9314 5.2062 5.2062 5.3041 5.3041 5.7055 5.7055 6.7351 6.7351 6.8150 6.8150 7.4433 7.4433 7.8180 7.8180 7.9497 7.9497 8.4778 8.4778 8.5586 8.5586 9.3677 9.3677 9.4457 9.4457 9.5609 9.5609 9.8174 9.8174 10.7490 10.7490 10.7916 10.7916 12.9612 12.9612 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 0.0204 0.0204 0.0001 0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2857 0.2857-0.3030 ( 8434 PWs) bands (ev): -69.1467 -69.1467 -69.1340 -69.1340 -66.5916 -66.5916 -66.5914 -66.5914 -38.9244 -38.9244 -38.8999 -38.8999 -37.7511 -37.7511 -37.7178 -37.7178 -37.6860 -37.6860 -37.6683 -37.6683 -33.5473 -33.5473 -33.5462 -33.5462 -33.2723 -33.2723 -33.2712 -33.2712 -33.2421 -33.2421 -33.2410 -33.2410 0.5141 0.5141 0.5940 0.5940 5.0376 5.0376 5.2281 5.2281 6.0534 6.0534 6.3468 6.3468 7.0350 7.0350 7.7499 7.7499 7.7627 7.7627 7.9328 7.9328 8.3924 8.3924 8.6061 8.6061 9.3161 9.3161 9.3898 9.3898 9.4394 9.4394 9.8539 9.8539 10.9184 10.9184 11.4941 11.4941 12.0256 12.0256 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 0.4819 0.4819 0.0041 0.0041 0.0001 0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2857 0.4286-0.0000 ( 8419 PWs) bands (ev): -69.1415 -69.1415 -69.1372 -69.1372 -66.5915 -66.5915 -66.5915 -66.5915 -38.9171 -38.9171 -38.9084 -38.9084 -37.7442 -37.7442 -37.7329 -37.7329 -37.6764 -37.6764 -37.6696 -37.6696 -33.5470 -33.5470 -33.5467 -33.5467 -33.2721 -33.2721 -33.2717 -33.2717 -33.2418 -33.2418 -33.2414 -33.2414 0.6648 0.6648 1.0843 1.0843 4.9127 4.9127 4.9630 4.9630 6.3308 6.3308 6.6090 6.6090 7.0459 7.0459 7.1077 7.1077 7.7178 7.7178 7.8295 7.8295 8.2898 8.2898 8.3173 8.3173 9.2376 9.2376 9.4106 9.4106 9.6364 9.6364 9.6932 9.6932 10.1274 10.1274 10.1883 10.1883 12.2063 12.2063 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 0.9967 0.9967 0.0009 0.0009 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2857 0.4286 0.1515 ( 8415 PWs) bands (ev): -69.1417 -69.1417 -69.1366 -69.1366 -66.5915 -66.5915 -66.5915 -66.5915 -38.9171 -38.9171 -38.9084 -38.9084 -37.7442 -37.7442 -37.7328 -37.7328 -37.6764 -37.6764 -37.6696 -37.6696 -33.5470 -33.5470 -33.5466 -33.5466 -33.2721 -33.2721 -33.2717 -33.2717 -33.2418 -33.2418 -33.2413 -33.2413 0.7387 0.7387 1.0409 1.0409 4.8022 4.8022 4.8781 4.8781 6.0816 6.0816 6.6482 6.6482 7.1876 7.1876 7.3404 7.3404 7.6889 7.6889 7.7808 7.7808 8.2888 8.2888 8.3313 8.3313 9.2371 9.2371 9.3312 9.3312 9.5172 9.5172 9.6861 9.6861 10.4965 10.4965 10.6797 10.6797 12.1616 12.1616 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 0.9968 0.9968 0.2350 0.2350 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2857 0.4286-0.3030 ( 8410 PWs) bands (ev): -69.1410 -69.1410 -69.1367 -69.1367 -66.5915 -66.5915 -66.5915 -66.5915 -38.9171 -38.9171 -38.9084 -38.9084 -37.7442 -37.7442 -37.7328 -37.7328 -37.6764 -37.6764 -37.6696 -37.6696 -33.5470 -33.5470 -33.5466 -33.5466 -33.2721 -33.2721 -33.2717 -33.2717 -33.2418 -33.2418 -33.2413 -33.2413 0.8923 0.8923 0.9175 0.9175 4.6811 4.6811 4.7995 4.7995 6.1515 6.1515 6.3623 6.3623 7.2742 7.2742 7.6160 7.6160 7.7072 7.7072 7.7349 7.7349 8.2443 8.2443 8.3594 8.3594 9.2363 9.2363 9.3101 9.3101 9.4274 9.4274 9.6458 9.6458 10.9865 10.9865 11.2367 11.2367 12.1586 12.1586 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 0.9970 0.9970 0.5906 0.5906 0.0003 0.0003 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4286 0.4286-0.0000 ( 8405 PWs) bands (ev): -69.1393 -69.1393 -69.1371 -69.1371 -66.5915 -66.5915 -66.5915 -66.5915 -38.9152 -38.9152 -38.9121 -38.9121 -37.7468 -37.7468 -37.7430 -37.7430 -37.6674 -37.6674 -37.6648 -37.6648 -33.5470 -33.5470 -33.5469 -33.5469 -33.2721 -33.2721 -33.2720 -33.2720 -33.2417 -33.2417 -33.2415 -33.2415 1.1003 1.1003 1.2758 1.2758 4.7826 4.7826 4.7857 4.7857 6.5090 6.5090 6.7799 6.7799 7.1038 7.1038 7.2646 7.2646 7.3621 7.3621 7.7212 7.7212 7.8835 7.8835 8.0914 8.0914 9.1711 9.1711 9.3225 9.3225 9.5265 9.5265 9.5860 9.5860 10.0503 10.0503 10.0983 10.0983 11.6582 11.6582 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 0.3669 0.3669 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4286 0.4286 0.1515 ( 8402 PWs) bands (ev): -69.1393 -69.1393 -69.1371 -69.1371 -66.5915 -66.5915 -66.5915 -66.5915 -38.9152 -38.9152 -38.9121 -38.9121 -37.7468 -37.7468 -37.7430 -37.7430 -37.6674 -37.6674 -37.6648 -37.6648 -33.5470 -33.5470 -33.5469 -33.5469 -33.2721 -33.2721 -33.2720 -33.2720 -33.2417 -33.2417 -33.2415 -33.2415 1.1345 1.1345 1.2592 1.2592 4.8790 4.8790 4.9631 4.9631 6.0152 6.0152 6.5432 6.5432 6.9342 6.9342 7.1678 7.1678 7.4640 7.4640 7.6906 7.6906 8.0425 8.0425 8.0648 8.0648 9.1298 9.1298 9.2297 9.2297 9.5076 9.5076 9.5259 9.5259 10.5222 10.5222 10.6071 10.6071 11.8757 11.8757 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 0.9981 0.9981 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4286 0.4286-0.3030 ( 8410 PWs) bands (ev): -69.1403 -69.1403 -69.1371 -69.1371 -66.5915 -66.5915 -66.5915 -66.5915 -38.9152 -38.9152 -38.9121 -38.9121 -37.7468 -37.7468 -37.7430 -37.7430 -37.6674 -37.6674 -37.6648 -37.6648 -33.5470 -33.5470 -33.5469 -33.5469 -33.2722 -33.2722 -33.2720 -33.2720 -33.2417 -33.2417 -33.2415 -33.2415 1.2027 1.2027 1.2092 1.2092 5.0372 5.0372 5.2791 5.2791 5.6327 5.6327 5.9684 5.9684 6.9616 6.9616 7.0923 7.0923 7.5529 7.5529 7.6005 7.6005 8.0609 8.0609 8.1108 8.1108 9.1086 9.1086 9.1574 9.1574 9.4804 9.4804 9.5116 9.5116 10.9398 10.9398 10.9807 10.9807 12.6830 12.6830 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 the Fermi energy is 9.3151 ev ! total energy = -686.72980777 Ry Harris-Foulkes estimate = -686.72980777 Ry estimated scf accuracy < 3.2E-09 Ry The total energy is the sum of the following terms: one-electron contribution = -522.08399362 Ry hartree contribution = 270.91388967 Ry xc contribution = -93.81939413 Ry ewald contribution = -341.73990269 Ry smearing contrib. (-TS) = -0.00040701 Ry convergence has been achieved in 9 iterations Writing output data file MgMnGe.save init_run : 1.71s CPU 1.81s WALL ( 1 calls) electrons : 50.98s CPU 51.76s WALL ( 1 calls) Called by init_run: wfcinit : 1.52s CPU 1.57s WALL ( 1 calls) potinit : 0.04s CPU 0.04s WALL ( 1 calls) Called by electrons: c_bands : 44.88s CPU 45.54s WALL ( 9 calls) sum_band : 5.73s CPU 5.82s WALL ( 9 calls) v_of_rho : 0.05s CPU 0.05s WALL ( 10 calls) v_h : 0.01s CPU 0.00s WALL ( 10 calls) v_xc : 0.04s CPU 0.04s WALL ( 10 calls) newd : 0.28s CPU 0.29s WALL ( 10 calls) mix_rho : 0.04s CPU 0.04s WALL ( 9 calls) Called by c_bands: init_us_2 : 0.20s CPU 0.18s WALL ( 570 calls) cegterg : 43.06s CPU 43.64s WALL ( 270 calls) Called by sum_band: sum_band:bec : 0.12s CPU 0.12s WALL ( 270 calls) addusdens : 0.10s CPU 0.10s WALL ( 9 calls) Called by *egterg: h_psi : 27.37s CPU 27.82s WALL ( 1173 calls) s_psi : 0.97s CPU 0.95s WALL ( 1173 calls) g_psi : 0.12s CPU 0.09s WALL ( 873 calls) cdiaghg : 9.40s CPU 9.53s WALL ( 1143 calls) cegterg:over : 2.18s CPU 2.15s WALL ( 873 calls) cegterg:upda : 1.86s CPU 1.81s WALL ( 873 calls) cegterg:last : 0.60s CPU 0.63s WALL ( 270 calls) cdiaghg:chol : 0.57s CPU 0.56s WALL ( 1143 calls) cdiaghg:inve : 0.35s CPU 0.35s WALL ( 1143 calls) cdiaghg:para : 0.58s CPU 0.63s WALL ( 2286 calls) Called by h_psi: h_psi:vloc : 24.01s CPU 24.39s WALL ( 1173 calls) h_psi:vnl : 3.23s CPU 3.27s WALL ( 1173 calls) add_vuspsi : 1.59s CPU 1.56s WALL ( 1173 calls) General routines calbec : 2.22s CPU 2.28s WALL ( 1443 calls) fft : 0.07s CPU 0.09s WALL ( 294 calls) ffts : 0.03s CPU 0.02s WALL ( 76 calls) fftw : 26.82s CPU 27.17s WALL ( 243816 calls) interpolate : 0.05s CPU 0.04s WALL ( 76 calls) Parallel routines fft_scatter : 9.50s CPU 9.65s WALL ( 244186 calls) PWSCF : 56.40s CPU 58.65s WALL This run was terminated on: 18:53: 5 5Jan2017 =------------------------------------------------------------------------------= JOB DONE. =------------------------------------------------------------------------------=