Program PWSCF v.5.3.0 (svn rev. 11974) starts on 5Jan2017 at 18:35:53 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 Ni.rel-pbe-n-rrkjus_psl.1.0.0.UPF: wavefunction(s) 3D renormalized file Pd.rel-pbe-spn-rrkjus_psl.1.0.0.UPF: wavefunction(s) 4S 5S 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 55 24 6 3261 922 140 Max 56 25 7 3268 939 151 Sum 2009 869 249 117537 33461 5255 bravais-lattice index = 14 lattice parameter (alat) = 6.7939 a.u. unit-cell volume = 547.0424 (a.u.)^3 number of atoms/cell = 6 number of atomic types = 3 number of electrons = 64.00 number of Kohn-Sham states= 76 kinetic-energy cutoff = 59.0000 Ry charge density cutoff = 545.0000 Ry convergence threshold = 1.0E-08 mixing beta = 0.7000 number of iterations used = 8 plain mixing Exchange-correlation = PBE ( 1 4 3 4 0 0) Non magnetic calculation with spin-orbit celldm(1)= 6.793943 celldm(2)= 1.000000 celldm(3)= 1.744437 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 1.744437 ) 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 0.573251 ) 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 Ni read from file: /users/gautes/Pseudo/Ni.rel-pbe-n-rrkjus_psl.1.0.0.UPF MD5 check sum: 9d95a5a85785a32f0d1fefdc4874c578 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 1195 points, 10 beta functions with: l(1) = 0 l(2) = 0 l(3) = 1 l(4) = 1 l(5) = 1 l(6) = 1 l(7) = 2 l(8) = 2 l(9) = 2 l(10) = 2 Q(r) pseudized with 0 coefficients PseudoPot. # 3 for Pd read from file: /users/gautes/Pseudo/Pd.rel-pbe-spn-rrkjus_psl.1.0.0.UPF MD5 check sum: 7926b04c0aa9b348bf6cb39d90ce6236 Pseudo is Ultrasoft + core correction, Zval = 18.0 Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9656 Using radial grid of 1235 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 Ge 4.00 72.64000 Ge( 1.00) Ni 10.00 58.69340 Ni( 1.00) Pd 18.00 106.42000 Pd( 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 0.1433127), wk = 0.0102041 k( 3) = ( 0.0000000 0.0000000 -0.2866254), wk = 0.0051020 k( 4) = ( 0.0000000 0.1428571 -0.0000000), wk = 0.0204082 k( 5) = ( 0.0000000 0.1428571 0.1433127), wk = 0.0408163 k( 6) = ( 0.0000000 0.1428571 -0.2866254), wk = 0.0204082 k( 7) = ( 0.0000000 0.2857143 -0.0000000), wk = 0.0204082 k( 8) = ( 0.0000000 0.2857143 0.1433127), wk = 0.0408163 k( 9) = ( 0.0000000 0.2857143 -0.2866254), wk = 0.0204082 k( 10) = ( 0.0000000 0.4285714 -0.0000000), wk = 0.0204082 k( 11) = ( 0.0000000 0.4285714 0.1433127), wk = 0.0408163 k( 12) = ( 0.0000000 0.4285714 -0.2866254), wk = 0.0204082 k( 13) = ( 0.1428571 0.1428571 -0.0000000), wk = 0.0204082 k( 14) = ( 0.1428571 0.1428571 0.1433127), wk = 0.0408163 k( 15) = ( 0.1428571 0.1428571 -0.2866254), wk = 0.0204082 k( 16) = ( 0.1428571 0.2857143 -0.0000000), wk = 0.0408163 k( 17) = ( 0.1428571 0.2857143 0.1433127), wk = 0.0816327 k( 18) = ( 0.1428571 0.2857143 -0.2866254), wk = 0.0408163 k( 19) = ( 0.1428571 0.4285714 -0.0000000), wk = 0.0408163 k( 20) = ( 0.1428571 0.4285714 0.1433127), wk = 0.0816327 k( 21) = ( 0.1428571 0.4285714 -0.2866254), wk = 0.0408163 k( 22) = ( 0.2857143 0.2857143 -0.0000000), wk = 0.0204082 k( 23) = ( 0.2857143 0.2857143 0.1433127), wk = 0.0408163 k( 24) = ( 0.2857143 0.2857143 -0.2866254), wk = 0.0204082 k( 25) = ( 0.2857143 0.4285714 -0.0000000), wk = 0.0408163 k( 26) = ( 0.2857143 0.4285714 0.1433127), wk = 0.0816327 k( 27) = ( 0.2857143 0.4285714 -0.2866254), wk = 0.0408163 k( 28) = ( 0.4285714 0.4285714 -0.0000000), wk = 0.0204082 k( 29) = ( 0.4285714 0.4285714 0.1433127), wk = 0.0408163 k( 30) = ( 0.4285714 0.4285714 -0.2866254), 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: 117537 G-vectors FFT dimensions: ( 54, 54, 90) Smooth grid: 33461 G-vectors FFT dimensions: ( 36, 36, 60) Largest allocated arrays est. size (Mb) dimensions Kohn-Sham Wavefunctions 0.29 Mb ( 250, 76) NL pseudopotentials 0.31 Mb ( 125, 164) Each V/rho on FFT grid 0.13 Mb ( 8748) Each G-vector array 0.02 Mb ( 3268) G-vector shells 0.01 Mb ( 1525) Largest temporary arrays est. size (Mb) dimensions Auxiliary wavefunctions 1.16 Mb ( 250, 304) Each subspace H/S matrix 0.09 Mb ( 76, 76) Each matrix 0.38 Mb ( 164, 2, 76) Arrays for rho mixing 1.07 Mb ( 8748, 8) Initial potential from superposition of free atoms starting charge 63.99733, renormalised to 64.00000 Starting wfc are 92 randomized atomic wfcs total cpu time spent up to now is 4.3 secs per-process dynamical memory: 62.1 Mb Self-consistent Calculation iteration # 1 ecut= 59.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.00E-02, avg # of iterations = 3.2 total cpu time spent up to now is 8.8 secs total energy = -743.19901621 Ry Harris-Foulkes estimate = -743.98844262 Ry estimated scf accuracy < 0.93185162 Ry iteration # 2 ecut= 59.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.46E-03, avg # of iterations = 4.1 total cpu time spent up to now is 15.5 secs total energy = -739.77206973 Ry Harris-Foulkes estimate = -747.25635111 Ry estimated scf accuracy < 54.44805514 Ry iteration # 3 ecut= 59.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.46E-03, avg # of iterations = 3.5 total cpu time spent up to now is 21.9 secs total energy = -743.67580278 Ry Harris-Foulkes estimate = -744.09537822 Ry estimated scf accuracy < 2.14278460 Ry iteration # 4 ecut= 59.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.46E-03, avg # of iterations = 2.0 total cpu time spent up to now is 25.8 secs total energy = -743.85421447 Ry Harris-Foulkes estimate = -743.86753077 Ry estimated scf accuracy < 0.07320117 Ry iteration # 5 ecut= 59.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.14E-04, avg # of iterations = 2.0 total cpu time spent up to now is 29.5 secs total energy = -743.86071821 Ry Harris-Foulkes estimate = -743.86085983 Ry estimated scf accuracy < 0.00041972 Ry iteration # 6 ecut= 59.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 6.56E-07, avg # of iterations = 4.6 total cpu time spent up to now is 37.4 secs total energy = -743.86122754 Ry Harris-Foulkes estimate = -743.86125402 Ry estimated scf accuracy < 0.00004614 Ry iteration # 7 ecut= 59.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 7.21E-08, avg # of iterations = 2.3 total cpu time spent up to now is 42.0 secs total energy = -743.86123538 Ry Harris-Foulkes estimate = -743.86125017 Ry estimated scf accuracy < 0.00003127 Ry iteration # 8 ecut= 59.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 4.89E-08, avg # of iterations = 2.1 total cpu time spent up to now is 46.4 secs total energy = -743.86124130 Ry Harris-Foulkes estimate = -743.86124145 Ry estimated scf accuracy < 0.00000082 Ry iteration # 9 ecut= 59.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.28E-09, avg # of iterations = 3.1 total cpu time spent up to now is 50.7 secs total energy = -743.86124142 Ry Harris-Foulkes estimate = -743.86124144 Ry estimated scf accuracy < 0.00000005 Ry iteration # 10 ecut= 59.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 7.55E-11, avg # of iterations = 2.8 total cpu time spent up to now is 55.2 secs End of self-consistent calculation k = 0.0000 0.0000 0.0000 ( 4201 PWs) bands (ev): -69.7721 -69.7721 -69.7646 -69.7646 -38.6133 -38.6133 -38.5864 -38.5864 -34.1768 -34.1768 -34.1403 -34.1403 -34.1322 -34.1322 -34.0924 -34.0924 3.0310 3.0310 4.9967 4.9967 8.5546 8.5546 10.3857 10.3857 10.5998 10.5998 10.8426 10.8426 10.9162 10.9162 11.1831 11.1831 11.3076 11.3076 11.3499 11.3499 11.6156 11.6156 11.8497 11.8497 12.1642 12.1642 12.3771 12.3771 12.5228 12.5228 12.8625 12.8625 13.3592 13.3592 13.3920 13.3920 13.4573 13.4573 13.4691 13.4691 13.8027 13.8027 14.3250 14.3250 14.8472 14.8472 14.8997 14.8997 15.0198 15.0198 19.0261 19.0261 19.2560 19.2560 19.4532 19.4532 19.5525 19.5525 20.1512 20.1512 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.0000 0.1433 ( 4201 PWs) bands (ev): -69.7721 -69.7721 -69.7646 -69.7646 -38.6133 -38.6133 -38.5864 -38.5864 -34.1767 -34.1767 -34.1403 -34.1403 -34.1322 -34.1322 -34.0924 -34.0924 3.2348 3.2348 4.6410 4.6410 8.5509 8.5509 10.4045 10.4045 10.4644 10.4644 10.8818 10.8818 10.9746 10.9746 11.3434 11.3434 11.4162 11.4162 11.5595 11.5595 11.6625 11.6625 11.7318 11.7318 12.0097 12.0097 12.5698 12.5698 12.6082 12.6082 12.7607 12.7607 12.8676 12.8676 13.0425 13.0425 13.5243 13.5243 13.6069 13.6069 13.8760 13.8760 14.3278 14.3278 14.8988 14.8988 15.5765 15.5765 15.7373 15.7373 18.2437 18.2437 18.3381 18.3381 18.5391 18.5391 20.1683 20.1683 20.4374 20.4374 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.0000-0.2866 ( 4204 PWs) bands (ev): -69.7721 -69.7721 -69.7646 -69.7646 -38.6132 -38.6132 -38.5864 -38.5864 -34.1767 -34.1767 -34.1404 -34.1404 -34.1322 -34.1322 -34.0924 -34.0924 3.6274 3.6274 4.1063 4.1063 8.6015 8.6015 10.1294 10.1294 10.5655 10.5655 10.9514 10.9514 11.0236 11.0236 11.3714 11.3714 11.5288 11.5288 11.6960 11.6960 11.7009 11.7009 11.8541 11.8541 12.0089 12.0089 12.3931 12.3931 12.4147 12.4147 12.4644 12.4644 12.6873 12.6873 13.5071 13.5071 13.5962 13.5962 13.6385 13.6385 13.9462 13.9462 14.3283 14.3283 14.9000 14.9000 16.6935 16.6935 16.8423 16.8423 17.2041 17.2041 17.3060 17.3060 17.4087 17.4087 20.3127 20.3127 20.4329 20.4329 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.1429-0.0000 ( 4201 PWs) bands (ev): -69.7716 -69.7716 -69.7649 -69.7649 -38.6123 -38.6123 -38.5881 -38.5881 -34.1757 -34.1757 -34.1454 -34.1454 -34.1281 -34.1281 -34.0948 -34.0948 3.2527 3.2527 5.1242 5.1242 8.7598 8.7598 10.2978 10.2978 10.5627 10.5627 10.6507 10.6507 10.7010 10.7010 11.1726 11.1726 11.3530 11.3530 11.4430 11.4430 11.6932 11.6932 11.9249 11.9249 12.0827 12.0827 12.2367 12.2367 12.3182 12.3182 12.7710 12.7710 13.2452 13.2452 13.4061 13.4061 13.5314 13.5314 13.5403 13.5403 13.8165 13.8165 14.2240 14.2240 14.3500 14.3500 14.4797 14.4797 15.7863 15.7863 17.6316 17.6316 18.6073 18.6073 19.3248 19.3248 20.5362 20.5362 20.8442 20.8442 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.1429 0.1433 ( 4202 PWs) bands (ev): -69.7716 -69.7716 -69.7649 -69.7649 -38.6123 -38.6123 -38.5881 -38.5881 -34.1757 -34.1757 -34.1454 -34.1454 -34.1281 -34.1281 -34.0948 -34.0948 3.4500 3.4500 4.8001 4.8001 8.7208 8.7208 10.1853 10.1853 10.4248 10.4248 10.7690 10.7690 10.8315 10.8315 11.2012 11.2012 11.3105 11.3105 11.6296 11.6296 11.7241 11.7241 11.8864 11.8864 11.9746 11.9746 12.3543 12.3543 12.4065 12.4065 12.7516 12.7516 13.1655 13.1655 13.1919 13.1919 13.5239 13.5239 13.6393 13.6393 13.8680 13.8680 14.2391 14.2391 14.5668 14.5668 14.8753 14.8753 16.2669 16.2669 16.9238 16.9238 18.5681 18.5681 18.7262 18.7262 20.3121 20.3121 21.0027 21.0027 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.1429-0.2866 ( 4174 PWs) bands (ev): -69.7716 -69.7716 -69.7649 -69.7649 -38.6123 -38.6123 -38.5881 -38.5881 -34.1756 -34.1756 -34.1454 -34.1454 -34.1281 -34.1281 -34.0948 -34.0948 3.8231 3.8231 4.3048 4.3048 8.7567 8.7567 9.9260 9.9260 10.5060 10.5060 10.9021 10.9021 10.9808 10.9808 11.0546 11.0546 11.1567 11.1567 11.5257 11.5257 11.8401 11.8401 12.0743 12.0743 12.1287 12.1287 12.2227 12.2227 12.3482 12.3482 12.6839 12.6839 13.0467 13.0467 13.3803 13.3803 13.5062 13.5062 13.8810 13.8810 14.0050 14.0050 14.2420 14.2420 14.6128 14.6128 15.8079 15.8079 15.9329 15.9329 17.1358 17.1358 17.6352 17.6352 17.7646 17.7646 20.9176 20.9176 21.2221 21.2221 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.2857-0.0000 ( 4177 PWs) bands (ev): -69.7704 -69.7704 -69.7658 -69.7658 -38.6094 -38.6094 -38.5926 -38.5926 -34.1726 -34.1726 -34.1534 -34.1534 -34.1222 -34.1222 -34.1009 -34.1009 3.8810 3.8810 5.4053 5.4053 9.1854 9.1854 9.6757 9.6757 10.2140 10.2140 10.4065 10.4065 10.6791 10.6791 10.9933 10.9933 11.3711 11.3711 11.4726 11.4726 11.6677 11.6677 11.9353 11.9353 11.9655 11.9655 12.3637 12.3637 12.4837 12.4837 12.5237 12.5237 12.8676 12.8676 13.3817 13.3817 13.4646 13.4646 13.6802 13.6802 13.7831 13.7831 13.9995 13.9995 14.0271 14.0271 14.1229 14.1229 16.4413 16.4413 16.8583 16.8583 17.2159 17.2159 19.7314 19.7314 20.9878 20.9878 21.3242 21.3242 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.2857 0.1433 ( 4180 PWs) bands (ev): -69.7704 -69.7704 -69.7658 -69.7658 -38.6094 -38.6094 -38.5927 -38.5927 -34.1726 -34.1726 -34.1534 -34.1534 -34.1222 -34.1222 -34.1009 -34.1009 4.0562 4.0562 5.1896 5.1896 8.9578 8.9578 9.6271 9.6271 9.9132 9.9132 10.4967 10.4967 10.9119 10.9119 10.9971 10.9971 11.2072 11.2072 11.5854 11.5854 11.8054 11.8054 11.9928 11.9928 12.1002 12.1002 12.2883 12.2883 12.5193 12.5193 12.6306 12.6306 13.1135 13.1135 13.2737 13.2737 13.4947 13.4947 13.5727 13.5727 13.8111 13.8111 13.9983 13.9983 14.0645 14.0645 14.4068 14.4068 15.7812 15.7812 17.5136 17.5136 17.7927 17.7927 19.4138 19.4138 19.9098 19.9098 21.4441 21.4441 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.2857-0.2866 ( 4182 PWs) bands (ev): -69.7705 -69.7705 -69.7658 -69.7658 -38.6094 -38.6094 -38.5927 -38.5927 -34.1726 -34.1726 -34.1534 -34.1534 -34.1222 -34.1222 -34.1009 -34.1009 4.3677 4.3677 4.8289 4.8289 9.0585 9.0585 9.1017 9.1017 10.0483 10.0483 10.6134 10.6134 10.8270 10.8270 10.9579 10.9579 11.1637 11.1637 11.3861 11.3861 11.9636 11.9636 12.1231 12.1231 12.2949 12.2949 12.3541 12.3541 12.4513 12.4513 12.8859 12.8859 13.0109 13.0109 13.3652 13.3652 13.3890 13.3890 13.7690 13.7690 13.8842 13.8842 13.9962 13.9962 14.0955 14.0955 14.5846 14.5846 15.6822 15.6822 17.6701 17.6701 18.0008 18.0008 18.8856 18.8856 20.1537 20.1537 21.1867 21.1867 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.4286-0.0000 ( 4182 PWs) bands (ev): -69.7688 -69.7688 -69.7672 -69.7672 -38.6047 -38.6047 -38.5987 -38.5987 -34.1677 -34.1677 -34.1612 -34.1612 -34.1158 -34.1158 -34.1085 -34.1085 4.7583 4.7583 5.4239 5.4239 8.9372 8.9372 9.0204 9.0204 10.3451 10.3451 10.5060 10.5060 10.5560 10.5560 10.6927 10.6927 11.3417 11.3417 11.4438 11.4438 11.8176 11.8176 12.0213 12.0213 12.0855 12.0855 12.1638 12.1638 12.6238 12.6238 12.7868 12.7868 12.8557 12.8557 13.2044 13.2044 13.3960 13.3960 13.5263 13.5263 13.5817 13.5817 13.6315 13.6315 14.0629 14.0629 14.1410 14.1410 15.7612 15.7612 15.7881 15.7881 18.7781 18.7781 19.8028 19.8028 21.2633 21.2633 21.4653 21.4653 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.4286 0.1433 ( 4190 PWs) bands (ev): -69.7688 -69.7688 -69.7672 -69.7672 -38.6047 -38.6047 -38.5987 -38.5987 -34.1677 -34.1677 -34.1612 -34.1612 -34.1158 -34.1158 -34.1085 -34.1085 4.8808 4.8808 5.4046 5.4046 8.5577 8.5577 8.8971 8.8971 10.1878 10.1878 10.3971 10.3971 10.5512 10.5512 10.7692 10.7692 11.3728 11.3728 11.7384 11.7384 11.8678 11.8678 12.0809 12.0809 12.1623 12.1623 12.2619 12.2619 12.6505 12.6505 12.8300 12.8300 12.9030 12.9030 13.1256 13.1256 13.4885 13.4885 13.5303 13.5303 13.5994 13.5994 13.6843 13.6843 13.8415 13.8415 14.0840 14.0840 15.9035 15.9035 16.7029 16.7029 18.9330 18.9330 19.8384 19.8384 20.3241 20.3241 21.0937 21.0937 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.4286-0.2866 ( 4188 PWs) bands (ev): -69.7688 -69.7688 -69.7672 -69.7672 -38.6047 -38.6047 -38.5987 -38.5987 -34.1677 -34.1677 -34.1612 -34.1612 -34.1158 -34.1158 -34.1085 -34.1085 5.0677 5.0677 5.3223 5.3223 8.3431 8.3431 8.6344 8.6344 10.1260 10.1260 10.4422 10.4422 10.5464 10.5464 10.6523 10.6523 11.4624 11.4624 11.7566 11.7566 11.9518 11.9518 12.1085 12.1085 12.2718 12.2718 12.4982 12.4982 12.6919 12.6919 12.7417 12.7417 12.9704 12.9704 13.1312 13.1312 13.5397 13.5397 13.5704 13.5704 13.6570 13.6570 13.6966 13.6966 13.7426 13.7426 13.8521 13.8521 16.7006 16.7006 17.4846 17.4846 19.1377 19.1377 19.4810 19.4810 19.7944 19.7944 19.8354 19.8354 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1429 0.1429-0.0000 ( 4200 PWs) bands (ev): -69.7712 -69.7712 -69.7652 -69.7652 -38.6115 -38.6115 -38.5897 -38.5897 -34.1748 -34.1748 -34.1482 -34.1482 -34.1263 -34.1263 -34.0970 -34.0970 3.4658 3.4658 5.2423 5.2423 8.9625 8.9625 10.2948 10.2948 10.3448 10.3448 10.6380 10.6380 10.7253 10.7253 10.9643 10.9643 11.1873 11.1873 11.4435 11.4435 11.6177 11.6177 12.0142 12.0142 12.0946 12.0946 12.2108 12.2108 12.3976 12.3976 12.6343 12.6343 13.2566 13.2566 13.4726 13.4726 13.6094 13.6094 13.6470 13.6470 13.7680 13.7680 14.0569 14.0569 14.1807 14.1807 14.7096 14.7096 15.3414 15.3414 17.5183 17.5183 18.2130 18.2130 18.2699 18.2699 21.1755 21.1755 21.5866 21.5866 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0001 0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1429 0.1429 0.1433 ( 4194 PWs) bands (ev): -69.7712 -69.7712 -69.7652 -69.7652 -38.6115 -38.6115 -38.5897 -38.5897 -34.1748 -34.1748 -34.1482 -34.1482 -34.1263 -34.1263 -34.0970 -34.0970 3.6567 3.6567 4.9474 4.9474 8.8786 8.8786 10.1094 10.1094 10.4026 10.4026 10.6801 10.6801 10.7184 10.7184 11.0737 11.0737 11.1464 11.1464 11.4273 11.4273 11.5931 11.5931 12.0322 12.0322 12.1172 12.1172 12.3225 12.3225 12.5337 12.5337 12.8800 12.8800 12.9308 12.9308 13.3317 13.3317 13.5823 13.5823 13.7972 13.7972 13.8785 13.8785 14.1588 14.1588 14.2752 14.2752 15.0917 15.0917 15.6552 15.6552 16.8375 16.8375 17.6185 17.6185 18.6602 18.6602 20.6555 20.6555 21.8797 21.8797 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9999 0.9999 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1429 0.1429-0.2866 ( 4186 PWs) bands (ev): -69.7712 -69.7712 -69.7652 -69.7652 -38.6115 -38.6115 -38.5897 -38.5897 -34.1748 -34.1748 -34.1482 -34.1482 -34.1263 -34.1263 -34.0970 -34.0970 4.0123 4.0123 4.4883 4.4883 8.8791 8.8791 9.9048 9.9048 10.5460 10.5460 10.6292 10.6292 10.8526 10.8526 10.9276 10.9276 11.0048 11.0048 11.2746 11.2746 11.8545 11.8545 12.1306 12.1306 12.2212 12.2212 12.3123 12.3123 12.5718 12.5718 12.6350 12.6350 13.1365 13.1365 13.2224 13.2224 13.5879 13.5879 13.8593 13.8593 14.1653 14.1653 14.3543 14.3543 14.3860 14.3860 15.7173 15.7173 16.0788 16.0788 16.4988 16.4988 16.5763 16.5763 17.9110 17.9110 21.6871 21.6871 22.2779 22.2779 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1429 0.2857-0.0000 ( 4178 PWs) bands (ev): -69.7701 -69.7701 -69.7660 -69.7660 -38.6089 -38.6089 -38.5938 -38.5938 -34.1723 -34.1723 -34.1541 -34.1541 -34.1224 -34.1224 -34.1024 -34.1024 4.0656 4.0656 5.4965 5.4965 9.3906 9.3906 9.8043 9.8043 9.9654 9.9654 10.4793 10.4793 10.5695 10.5695 10.8753 10.8753 11.1174 11.1174 11.4707 11.4707 11.5260 11.5260 12.0347 12.0347 12.2549 12.2549 12.3686 12.3686 12.4415 12.4415 12.5599 12.5599 12.9334 12.9334 13.4699 13.4699 13.5251 13.5251 13.6367 13.6367 13.8106 13.8106 13.9645 13.9645 14.0355 14.0355 14.3040 14.3040 16.1392 16.1392 16.5277 16.5277 16.9721 16.9721 18.2431 18.2431 21.2698 21.2698 21.9025 21.9025 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1429 0.2857 0.1433 ( 4188 PWs) bands (ev): -69.7702 -69.7702 -69.7660 -69.7660 -38.6089 -38.6089 -38.5939 -38.5939 -34.1723 -34.1723 -34.1541 -34.1541 -34.1224 -34.1224 -34.1024 -34.1024 4.2346 4.2346 5.3004 5.3004 9.1105 9.1105 9.5873 9.5873 10.0255 10.0255 10.4487 10.4487 10.7613 10.7613 10.8742 10.8742 11.0484 11.0484 11.5240 11.5240 11.6611 11.6611 12.0496 12.0496 12.2582 12.2582 12.3824 12.3824 12.4967 12.4967 12.7652 12.7652 12.9914 12.9914 13.3443 13.3443 13.4865 13.4865 13.6727 13.6727 13.8275 13.8275 13.9746 13.9746 14.1586 14.1586 14.6003 14.6003 15.7743 15.7743 16.5479 16.5479 17.6157 17.6157 18.1116 18.1116 20.5079 20.5079 21.8235 21.8235 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1429 0.2857-0.2866 ( 4178 PWs) bands (ev): -69.7702 -69.7702 -69.7659 -69.7659 -38.6089 -38.6089 -38.5939 -38.5939 -34.1723 -34.1723 -34.1542 -34.1542 -34.1224 -34.1224 -34.1024 -34.1024 4.5341 4.5341 4.9652 4.9652 9.0517 9.0517 9.2741 9.2741 10.1682 10.1682 10.4172 10.4172 10.7374 10.7374 10.7858 10.7858 11.0550 11.0550 11.4714 11.4714 11.8631 11.8631 12.1891 12.1891 12.2472 12.2472 12.4240 12.4240 12.4774 12.4774 12.8775 12.8775 12.9647 12.9647 13.3657 13.3657 13.4308 13.4308 13.7570 13.7570 13.9543 13.9543 13.9974 13.9974 14.2200 14.2200 14.7885 14.7885 15.9081 15.9081 16.9771 16.9771 17.0306 17.0306 18.1101 18.1101 20.5261 20.5261 20.7990 20.7990 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1429 0.4286-0.0000 ( 4183 PWs) bands (ev): -69.7687 -69.7687 -69.7672 -69.7672 -38.6048 -38.6048 -38.5994 -38.5994 -34.1689 -34.1689 -34.1600 -34.1600 -34.1180 -34.1180 -34.1085 -34.1085 4.8896 4.8896 5.5023 5.5023 9.1279 9.1279 9.2040 9.2040 10.0474 10.0474 10.2519 10.2519 10.6604 10.6604 10.8269 10.8269 11.2570 11.2570 11.4108 11.4108 11.7273 11.7273 11.8421 11.8421 12.4017 12.4017 12.4638 12.4638 12.6219 12.6219 12.7768 12.7768 12.8076 12.8076 13.1482 13.1482 13.4069 13.4069 13.4316 13.4316 13.7447 13.7447 13.8614 13.8614 14.1316 14.1316 14.2155 14.2155 15.7847 15.7847 15.8260 15.8260 17.4325 17.4325 18.2619 18.2619 21.2780 21.2780 21.7700 21.7700 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1429 0.4286 0.1433 ( 4192 PWs) bands (ev): -69.7687 -69.7687 -69.7672 -69.7672 -38.6048 -38.6048 -38.5994 -38.5994 -34.1689 -34.1689 -34.1600 -34.1600 -34.1180 -34.1180 -34.1085 -34.1085 5.0056 5.0056 5.4829 5.4829 8.7498 8.7498 8.9627 8.9627 10.1643 10.1643 10.3221 10.3221 10.6484 10.6484 10.8266 10.8266 11.1769 11.1769 11.4583 11.4583 11.9083 11.9083 12.0741 12.0741 12.3284 12.3284 12.4701 12.4701 12.6311 12.6311 12.7438 12.7438 12.8615 12.8615 13.0611 13.0611 13.4731 13.4731 13.5433 13.5433 13.7482 13.7482 13.8482 13.8482 13.9121 13.9121 14.1830 14.1830 15.9749 15.9749 16.7776 16.7776 17.5854 17.5854 18.2119 18.2119 20.5383 20.5383 20.9902 20.9902 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1429 0.4286-0.2866 ( 4194 PWs) bands (ev): -69.7687 -69.7687 -69.7672 -69.7672 -38.6048 -38.6048 -38.5994 -38.5994 -34.1689 -34.1689 -34.1600 -34.1600 -34.1180 -34.1180 -34.1085 -34.1085 5.1842 5.1842 5.4026 5.4026 8.5477 8.5477 8.6621 8.6621 10.2204 10.2204 10.3694 10.3694 10.6382 10.6382 10.7340 10.7340 11.2457 11.2457 11.5929 11.5929 11.8755 11.8755 12.2715 12.2715 12.3680 12.3680 12.4524 12.4524 12.6103 12.6103 12.6908 12.6908 12.9408 12.9408 13.0238 13.0238 13.5919 13.5919 13.6321 13.6321 13.6897 13.6897 13.7783 13.7783 13.8721 13.8721 13.9893 13.9893 16.8586 16.8586 17.4180 17.4180 17.8026 17.8026 18.2116 18.2116 19.8403 19.8403 19.9885 19.9885 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2857 0.2857-0.0000 ( 4190 PWs) bands (ev): -69.7694 -69.7694 -69.7665 -69.7665 -38.6074 -38.6074 -38.5970 -38.5970 -34.1714 -34.1714 -34.1566 -34.1566 -34.1222 -34.1222 -34.1063 -34.1063 4.5725 4.5725 5.6819 5.6819 9.6477 9.6477 9.8811 9.8811 9.9377 9.9377 10.0078 10.0078 10.4799 10.4799 10.9210 10.9210 10.9266 10.9266 11.4419 11.4419 11.6750 11.6750 11.7628 11.7628 12.4001 12.4001 12.4867 12.4867 12.6077 12.6077 12.7052 12.7052 12.7834 12.7834 13.4084 13.4084 13.5634 13.5634 13.7450 13.7450 13.8487 13.8487 13.9110 13.9110 14.2077 14.2077 14.5670 14.5670 15.2469 15.2469 16.6924 16.6924 16.8352 16.8352 16.8562 16.8562 20.1330 20.1330 20.1776 20.1776 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.1178 0.1178 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 0.1433 ( 4186 PWs) bands (ev): -69.7694 -69.7694 -69.7665 -69.7665 -38.6074 -38.6074 -38.5970 -38.5970 -34.1714 -34.1714 -34.1566 -34.1566 -34.1222 -34.1222 -34.1063 -34.1063 4.7194 4.7194 5.5505 5.5505 9.1447 9.1447 9.7964 9.7964 9.8199 9.8199 10.4222 10.4222 10.6635 10.6635 10.7335 10.7335 10.9295 10.9295 11.4525 11.4525 11.7313 11.7313 11.9011 11.9011 12.3606 12.3606 12.4721 12.4721 12.6010 12.6010 12.7586 12.7586 12.9274 12.9274 13.2541 13.2541 13.5628 13.5628 13.7099 13.7099 13.8505 13.8505 13.9716 13.9716 14.2048 14.2048 15.1420 15.1420 15.1939 15.1939 16.2756 16.2756 16.5128 16.5128 17.6705 17.6705 20.2824 20.2824 20.9075 20.9075 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9966 0.9966 0.8680 0.8680 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2857 0.2857-0.2866 ( 4182 PWs) bands (ev): -69.7694 -69.7694 -69.7665 -69.7665 -38.6074 -38.6074 -38.5970 -38.5970 -34.1713 -34.1713 -34.1566 -34.1566 -34.1222 -34.1222 -34.1063 -34.1063 4.9761 4.9761 5.3028 5.3028 8.8831 8.8831 9.7151 9.7151 9.8368 9.8368 10.3996 10.3996 10.6192 10.6192 10.7907 10.7907 10.9543 10.9543 11.6109 11.6109 11.6555 11.6555 12.0777 12.0777 12.2666 12.2666 12.4504 12.4504 12.7198 12.7198 12.8567 12.8567 12.9099 12.9099 13.1171 13.1171 13.5447 13.5447 13.7804 13.7804 13.8685 13.8685 14.0660 14.0660 14.1535 14.1535 15.0347 15.0347 15.6458 15.6458 16.2594 16.2594 16.6693 16.6693 17.9137 17.9137 19.5764 19.5764 20.1215 20.1215 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2857 0.4286-0.0000 ( 4196 PWs) bands (ev): -69.7683 -69.7683 -69.7673 -69.7673 -38.6047 -38.6047 -38.6010 -38.6010 -34.1697 -34.1697 -34.1599 -34.1599 -34.1206 -34.1206 -34.1104 -34.1104 5.2274 5.2274 5.6760 5.6760 9.4434 9.4434 9.5044 9.5044 9.9444 9.9444 10.0094 10.0094 10.6617 10.6617 10.8984 10.8984 11.0673 11.0673 11.3113 11.3113 11.7364 11.7364 11.8963 11.8963 12.4723 12.4723 12.5434 12.5434 12.6721 12.6721 12.7713 12.7713 12.9184 12.9184 13.0945 13.0945 13.4916 13.4916 13.5777 13.5777 13.8651 13.8651 13.9118 13.9118 14.5049 14.5049 14.5677 14.5677 15.4988 15.4988 15.8625 15.8625 16.4621 16.4621 16.7940 16.7940 19.1505 19.1505 19.8648 19.8648 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2857 0.4286 0.1433 ( 4178 PWs) bands (ev): -69.7683 -69.7683 -69.7673 -69.7673 -38.6047 -38.6047 -38.6010 -38.6010 -34.1697 -34.1697 -34.1599 -34.1599 -34.1206 -34.1206 -34.1104 -34.1104 5.3207 5.3207 5.6606 5.6606 8.9780 8.9780 9.2060 9.2060 10.2748 10.2748 10.3969 10.3969 10.7032 10.7032 10.8689 10.8689 10.9474 10.9474 11.2250 11.2250 11.8925 11.8925 11.9557 11.9557 12.4375 12.4375 12.4938 12.4938 12.6762 12.6762 12.7495 12.7495 12.8639 12.8639 13.0079 13.0079 13.5719 13.5719 13.6182 13.6182 13.8473 13.8473 13.9338 13.9338 14.1132 14.1132 14.4754 14.4754 15.9091 15.9091 16.4419 16.4419 16.6872 16.6872 16.8403 16.8403 19.1082 19.1082 19.4269 19.4269 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2857 0.4286-0.2866 ( 4168 PWs) bands (ev): -69.7683 -69.7683 -69.7673 -69.7673 -38.6047 -38.6047 -38.6010 -38.6010 -34.1697 -34.1697 -34.1599 -34.1599 -34.1206 -34.1206 -34.1104 -34.1104 5.4673 5.4673 5.5942 5.5942 8.7140 8.7140 9.0021 9.0021 10.4450 10.4450 10.5466 10.5466 10.6380 10.6380 10.8821 10.8821 10.9919 10.9919 11.3000 11.3000 11.8561 11.8561 12.0149 12.0149 12.3856 12.3856 12.4729 12.4729 12.6828 12.6828 12.7402 12.7402 12.8525 12.8525 12.9511 12.9511 13.6518 13.6518 13.7298 13.7298 13.7925 13.7925 13.9048 13.9048 13.9908 13.9908 14.1611 14.1611 16.3525 16.3525 16.4501 16.4501 17.1574 17.1574 17.1832 17.1832 19.4946 19.4946 19.5972 19.5972 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4286 0.4286-0.0000 ( 4176 PWs) bands (ev): -69.7679 -69.7679 -69.7675 -69.7675 -38.6042 -38.6042 -38.6029 -38.6029 -34.1684 -34.1684 -34.1628 -34.1628 -34.1196 -34.1196 -34.1139 -34.1139 5.5976 5.5976 5.7670 5.7670 9.3555 9.3555 9.4222 9.4222 10.1796 10.1796 10.4368 10.4368 10.6251 10.6251 10.8910 10.8910 11.0653 11.0653 11.1364 11.1364 11.8971 11.8971 11.9684 11.9684 12.3686 12.3686 12.3945 12.3945 12.6860 12.6860 12.8601 12.8601 12.9396 12.9396 13.0941 13.0941 13.4309 13.4309 13.4825 13.4825 13.9308 13.9308 13.9474 13.9474 14.9855 14.9855 15.0818 15.0818 15.2109 15.2109 15.8921 15.8921 15.9831 15.9831 16.3375 16.3375 17.9702 17.9702 18.3548 18.3548 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.6531 0.6531 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 0.1433 ( 4186 PWs) bands (ev): -69.7679 -69.7679 -69.7675 -69.7675 -38.6042 -38.6042 -38.6029 -38.6029 -34.1684 -34.1684 -34.1628 -34.1628 -34.1196 -34.1196 -34.1139 -34.1139 5.6484 5.6484 5.7730 5.7730 9.0716 9.0716 9.2598 9.2598 10.4964 10.4964 10.6146 10.6146 10.7188 10.7188 10.8193 10.8193 11.0300 11.0300 11.1702 11.1702 11.8941 11.8941 11.9389 11.9389 12.3465 12.3465 12.3608 12.3608 12.6846 12.6846 12.8233 12.8233 12.9251 12.9251 13.0168 13.0168 13.4878 13.4878 13.5376 13.5376 13.9243 13.9243 13.9562 13.9562 14.3420 14.3420 14.6074 14.6074 15.7332 15.7332 15.9920 15.9920 16.0486 16.0486 16.4228 16.4228 18.4723 18.4723 18.8707 18.8707 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4286 0.4286-0.2866 ( 4188 PWs) bands (ev): -69.7679 -69.7679 -69.7675 -69.7675 -38.6042 -38.6042 -38.6029 -38.6029 -34.1684 -34.1684 -34.1628 -34.1628 -34.1196 -34.1196 -34.1139 -34.1139 5.7228 5.7228 5.7572 5.7572 8.8803 8.8803 9.1415 9.1415 10.4659 10.4659 10.6565 10.6565 10.8540 10.8540 10.9914 10.9914 11.0492 11.0492 11.3137 11.3137 11.8161 11.8161 11.9203 11.9203 12.2959 12.2959 12.3364 12.3364 12.6988 12.6988 12.7744 12.7744 12.9150 12.9150 12.9908 12.9908 13.6028 13.6028 13.6503 13.6503 13.8799 13.8799 13.9622 13.9622 14.0098 14.0098 14.0978 14.0978 15.7200 15.7200 16.0464 16.0464 16.3013 16.3013 16.3551 16.3551 19.9207 19.9207 19.9645 19.9645 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 the Fermi energy is 15.2195 ev ! total energy = -743.86124143 Ry Harris-Foulkes estimate = -743.86124143 Ry estimated scf accuracy < 4.7E-09 Ry The total energy is the sum of the following terms: one-electron contribution = -260.84020816 Ry hartree contribution = 184.86682374 Ry xc contribution = -158.94727713 Ry ewald contribution = -508.94050490 Ry smearing contrib. (-TS) = -0.00007497 Ry convergence has been achieved in 10 iterations Writing output data file NiGePd.save init_run : 1.82s CPU 1.93s WALL ( 1 calls) electrons : 50.19s CPU 51.00s WALL ( 1 calls) Called by init_run: wfcinit : 1.31s CPU 1.34s WALL ( 1 calls) potinit : 0.05s CPU 0.05s WALL ( 1 calls) Called by electrons: c_bands : 42.08s CPU 42.77s WALL ( 10 calls) sum_band : 6.86s CPU 6.93s WALL ( 10 calls) v_of_rho : 0.07s CPU 0.06s WALL ( 11 calls) v_h : 0.01s CPU 0.00s WALL ( 11 calls) v_xc : 0.06s CPU 0.06s WALL ( 11 calls) newd : 1.20s CPU 1.26s WALL ( 11 calls) mix_rho : 0.04s CPU 0.04s WALL ( 10 calls) Called by c_bands: init_us_2 : 0.10s CPU 0.13s WALL ( 630 calls) cegterg : 40.46s CPU 40.98s WALL ( 300 calls) Called by sum_band: sum_band:bec : 1.40s CPU 1.42s WALL ( 300 calls) addusdens : 0.99s CPU 0.99s WALL ( 10 calls) Called by *egterg: h_psi : 22.80s CPU 23.25s WALL ( 1223 calls) s_psi : 1.96s CPU 1.91s WALL ( 1223 calls) g_psi : 0.05s CPU 0.06s WALL ( 893 calls) cdiaghg : 12.04s CPU 12.28s WALL ( 1193 calls) cegterg:over : 1.76s CPU 1.70s WALL ( 893 calls) cegterg:upda : 1.34s CPU 1.31s WALL ( 893 calls) cegterg:last : 0.46s CPU 0.46s WALL ( 303 calls) cdiaghg:chol : 0.65s CPU 0.73s WALL ( 1193 calls) cdiaghg:inve : 0.45s CPU 0.48s WALL ( 1193 calls) cdiaghg:para : 0.80s CPU 0.87s WALL ( 2386 calls) Called by h_psi: h_psi:vloc : 18.47s CPU 18.86s WALL ( 1223 calls) h_psi:vnl : 4.25s CPU 4.30s WALL ( 1223 calls) add_vuspsi : 2.28s CPU 2.29s WALL ( 1223 calls) General routines calbec : 2.62s CPU 2.64s WALL ( 1523 calls) fft : 0.13s CPU 0.13s WALL ( 325 calls) ffts : 0.00s CPU 0.01s WALL ( 84 calls) fftw : 19.72s CPU 20.14s WALL ( 303792 calls) interpolate : 0.04s CPU 0.05s WALL ( 84 calls) Parallel routines fft_scatter : 7.90s CPU 7.96s WALL ( 304201 calls) PWSCF : 56.15s CPU 58.25s WALL This run was terminated on: 18:36:52 5Jan2017 =------------------------------------------------------------------------------= JOB DONE. =------------------------------------------------------------------------------=