Program PWSCF v.5.3.0 (svn rev. 11974) starts on 5Jan2017 at 21: 6: 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 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 46 20 5 2607 730 115 Max 49 21 6 2614 756 122 Sum 1669 725 213 93993 26811 4331 bravais-lattice index = 14 lattice parameter (alat) = 6.1964 a.u. unit-cell volume = 437.9541 (a.u.)^3 number of atoms/cell = 4 number of atomic types = 2 number of electrons = 62.00 number of Kohn-Sham states= 74 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)= 6.196412 celldm(2)= 1.000000 celldm(3)= 1.840805 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 1.840805 ) 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 0.543241 ) PseudoPot. # 1 for Ta read from file: /users/gautes/Pseudo/Ta.rel-pbe-spn-rrkjus_psl.1.0.0.UPF MD5 check sum: ce7a4fa75595c0f83f911fa846a48acf Pseudo is Ultrasoft + core correction, Zval = 13.0 Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9656 Using radial grid of 1273 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. # 2 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 Ta 13.00 180.94790 Ta( 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 0.1358101), wk = 0.0102041 k( 3) = ( 0.0000000 0.0000000 -0.2716203), wk = 0.0051020 k( 4) = ( 0.0000000 0.1428571 -0.0000000), wk = 0.0204082 k( 5) = ( 0.0000000 0.1428571 0.1358101), wk = 0.0408163 k( 6) = ( 0.0000000 0.1428571 -0.2716203), wk = 0.0204082 k( 7) = ( 0.0000000 0.2857143 -0.0000000), wk = 0.0204082 k( 8) = ( 0.0000000 0.2857143 0.1358101), wk = 0.0408163 k( 9) = ( 0.0000000 0.2857143 -0.2716203), wk = 0.0204082 k( 10) = ( 0.0000000 0.4285714 -0.0000000), wk = 0.0204082 k( 11) = ( 0.0000000 0.4285714 0.1358101), wk = 0.0408163 k( 12) = ( 0.0000000 0.4285714 -0.2716203), wk = 0.0204082 k( 13) = ( 0.1428571 0.1428571 -0.0000000), wk = 0.0204082 k( 14) = ( 0.1428571 0.1428571 0.1358101), wk = 0.0408163 k( 15) = ( 0.1428571 0.1428571 -0.2716203), wk = 0.0204082 k( 16) = ( 0.1428571 0.2857143 -0.0000000), wk = 0.0408163 k( 17) = ( 0.1428571 0.2857143 0.1358101), wk = 0.0816327 k( 18) = ( 0.1428571 0.2857143 -0.2716203), wk = 0.0408163 k( 19) = ( 0.1428571 0.4285714 -0.0000000), wk = 0.0408163 k( 20) = ( 0.1428571 0.4285714 0.1358101), wk = 0.0816327 k( 21) = ( 0.1428571 0.4285714 -0.2716203), wk = 0.0408163 k( 22) = ( 0.2857143 0.2857143 -0.0000000), wk = 0.0204082 k( 23) = ( 0.2857143 0.2857143 0.1358101), wk = 0.0408163 k( 24) = ( 0.2857143 0.2857143 -0.2716203), wk = 0.0204082 k( 25) = ( 0.2857143 0.4285714 -0.0000000), wk = 0.0408163 k( 26) = ( 0.2857143 0.4285714 0.1358101), wk = 0.0816327 k( 27) = ( 0.2857143 0.4285714 -0.2716203), wk = 0.0408163 k( 28) = ( 0.4285714 0.4285714 -0.0000000), wk = 0.0204082 k( 29) = ( 0.4285714 0.4285714 0.1358101), wk = 0.0408163 k( 30) = ( 0.4285714 0.4285714 -0.2716203), 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: 93993 G-vectors FFT dimensions: ( 48, 48, 90) Smooth grid: 26811 G-vectors FFT dimensions: ( 32, 32, 60) Largest allocated arrays est. size (Mb) dimensions Kohn-Sham Wavefunctions 0.22 Mb ( 198, 74) NL pseudopotentials 0.21 Mb ( 99, 136) Each V/rho on FFT grid 0.11 Mb ( 6912) Each G-vector array 0.02 Mb ( 2614) G-vector shells 0.01 Mb ( 1320) Largest temporary arrays est. size (Mb) dimensions Auxiliary wavefunctions 0.89 Mb ( 198, 296) Each subspace H/S matrix 0.08 Mb ( 74, 74) Each matrix 0.31 Mb ( 136, 2, 74) Arrays for rho mixing 0.84 Mb ( 6912, 8) Initial potential from superposition of free atoms starting charge 61.99758, renormalised to 62.00000 Starting wfc are 80 randomized atomic wfcs total cpu time spent up to now is 3.4 secs per-process dynamical memory: 47.3 Mb Self-consistent Calculation iteration # 1 ecut= 59.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.00E-02, avg # of iterations = 3.0 total cpu time spent up to now is 7.1 secs total energy = -799.76925518 Ry Harris-Foulkes estimate = -800.41107950 Ry estimated scf accuracy < 0.76406417 Ry iteration # 2 ecut= 59.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.23E-03, avg # of iterations = 4.1 total cpu time spent up to now is 12.5 secs total energy = -796.49059352 Ry Harris-Foulkes estimate = -802.84012636 Ry estimated scf accuracy < 43.36339375 Ry iteration # 3 ecut= 59.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.23E-03, avg # of iterations = 3.8 total cpu time spent up to now is 17.3 secs total energy = -800.26893911 Ry Harris-Foulkes estimate = -800.31156128 Ry estimated scf accuracy < 0.33761285 Ry iteration # 4 ecut= 59.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 5.45E-04, avg # of iterations = 1.0 total cpu time spent up to now is 20.0 secs total energy = -800.26537113 Ry Harris-Foulkes estimate = -800.28061818 Ry estimated scf accuracy < 0.11325070 Ry iteration # 5 ecut= 59.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.83E-04, avg # of iterations = 1.2 total cpu time spent up to now is 22.6 secs total energy = -800.26431814 Ry Harris-Foulkes estimate = -800.26943058 Ry estimated scf accuracy < 0.02977801 Ry iteration # 6 ecut= 59.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 4.80E-05, avg # of iterations = 3.1 total cpu time spent up to now is 26.0 secs total energy = -800.26628849 Ry Harris-Foulkes estimate = -800.26677218 Ry estimated scf accuracy < 0.00160110 Ry iteration # 7 ecut= 59.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.58E-06, avg # of iterations = 3.6 total cpu time spent up to now is 30.1 secs total energy = -800.26667226 Ry Harris-Foulkes estimate = -800.26675359 Ry estimated scf accuracy < 0.00039236 Ry iteration # 8 ecut= 59.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 6.33E-07, avg # of iterations = 1.2 total cpu time spent up to now is 32.8 secs total energy = -800.26669848 Ry Harris-Foulkes estimate = -800.26670181 Ry estimated scf accuracy < 0.00002047 Ry iteration # 9 ecut= 59.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.30E-08, avg # of iterations = 3.0 total cpu time spent up to now is 36.3 secs total energy = -800.26670153 Ry Harris-Foulkes estimate = -800.26670173 Ry estimated scf accuracy < 0.00000078 Ry iteration # 10 ecut= 59.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.25E-09, avg # of iterations = 2.5 total cpu time spent up to now is 39.6 secs total energy = -800.26670165 Ry Harris-Foulkes estimate = -800.26670166 Ry estimated scf accuracy < 0.00000001 Ry iteration # 11 ecut= 59.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.09E-11, avg # of iterations = 3.7 total cpu time spent up to now is 44.1 secs End of self-consistent calculation k = 0.0000 0.0000 0.0000 ( 3355 PWs) bands (ev): -64.8369 -64.8369 -64.7794 -64.7794 -47.9289 -47.9289 -47.8503 -47.8503 -33.6896 -33.6896 -33.5542 -33.5542 -29.2464 -29.2464 -29.2316 -29.2316 -29.1026 -29.1026 -29.0162 -29.0162 -20.8265 -20.8265 -20.6131 -20.6131 -12.2451 -12.2451 -12.1045 -12.1045 -11.8012 -11.8012 -11.7239 -11.7239 11.7748 11.7748 14.2928 14.2928 14.5329 14.5329 15.6531 15.6531 15.8063 15.8063 16.0308 16.0308 16.5065 16.5065 16.7127 16.7127 16.9284 16.9284 17.0361 17.0361 17.2570 17.2570 17.9172 17.9172 18.4208 18.4208 18.9394 18.9394 20.1188 20.1188 20.3929 20.3929 21.3156 21.3156 22.0133 22.0133 23.1255 23.1255 23.8856 23.8856 23.9165 23.9165 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 0.9999 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 = 0.0000 0.0000 0.1358 ( 3384 PWs) bands (ev): -64.8369 -64.8369 -64.7794 -64.7794 -47.9291 -47.9291 -47.8501 -47.8501 -33.6897 -33.6897 -33.5541 -33.5541 -29.2465 -29.2465 -29.2316 -29.2316 -29.1024 -29.1024 -29.0162 -29.0162 -20.8265 -20.8265 -20.6136 -20.6136 -12.2431 -12.2431 -12.1054 -12.1054 -11.8055 -11.8055 -11.7231 -11.7231 12.1390 12.1390 14.3833 14.3833 14.5113 14.5113 14.7966 14.7966 16.0311 16.0311 16.1263 16.1263 16.4067 16.4067 16.5176 16.5176 16.7464 16.7464 17.0806 17.0806 17.3065 17.3065 18.2963 18.2963 18.5209 18.5209 18.9045 18.9045 20.2930 20.2930 20.5808 20.5808 21.2085 21.2085 22.1017 22.1017 22.8325 22.8325 23.2778 23.2778 23.4944 23.4944 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 0.0288 0.0288 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 0.0000-0.2716 ( 3332 PWs) bands (ev): -64.8368 -64.8368 -64.7794 -64.7794 -47.9292 -47.9292 -47.8499 -47.8499 -33.6897 -33.6897 -33.5540 -33.5540 -29.2464 -29.2464 -29.2316 -29.2316 -29.1021 -29.1021 -29.0162 -29.0162 -20.8263 -20.8263 -20.6141 -20.6141 -12.2410 -12.2410 -12.1062 -12.1062 -11.8098 -11.8098 -11.7222 -11.7222 13.0243 13.0243 13.2891 13.2891 14.4961 14.4961 15.0887 15.0887 15.9509 15.9509 16.0197 16.0197 16.1600 16.1600 16.5116 16.5116 16.7319 16.7319 17.1200 17.1200 17.3358 17.3358 18.2760 18.2760 18.8321 18.8321 18.9057 18.9057 20.5886 20.5886 20.8121 20.8121 21.1560 21.1560 22.0614 22.0614 22.2044 22.2044 22.4797 22.4797 23.4374 23.4374 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 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 ( 3367 PWs) bands (ev): -64.8338 -64.8338 -64.7820 -64.7820 -47.9235 -47.9235 -47.8526 -47.8526 -33.6844 -33.6844 -33.5623 -33.5623 -29.2439 -29.2439 -29.2301 -29.2301 -29.1038 -29.1038 -29.0259 -29.0259 -20.8222 -20.8222 -20.6302 -20.6302 -12.2406 -12.2406 -12.1266 -12.1266 -11.8121 -11.8121 -11.7515 -11.7515 12.1767 12.1767 14.4881 14.4881 14.6726 14.6726 15.3295 15.3295 15.4976 15.4976 15.8716 15.8716 16.3381 16.3381 16.7919 16.7919 17.1340 17.1340 17.2542 17.2542 17.7645 17.7645 18.1140 18.1140 18.3017 18.3017 18.9251 18.9251 20.3758 20.3758 20.7108 20.7108 21.3694 21.3694 21.8632 21.8632 22.7937 22.7937 23.1250 23.1250 23.5425 23.5425 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 0.0001 0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.1429 0.1358 ( 3362 PWs) bands (ev): -64.8338 -64.8338 -64.7820 -64.7820 -47.9236 -47.9236 -47.8525 -47.8525 -33.6844 -33.6844 -33.5622 -33.5622 -29.2439 -29.2439 -29.2301 -29.2301 -29.1036 -29.1036 -29.0259 -29.0259 -20.8222 -20.8222 -20.6307 -20.6307 -12.2393 -12.2393 -12.1279 -12.1279 -11.8150 -11.8150 -11.7506 -11.7506 12.5179 12.5179 14.4867 14.4867 14.6031 14.6031 14.9721 14.9721 15.7538 15.7538 15.8711 15.8711 16.3242 16.3242 16.5721 16.5721 16.9195 16.9195 17.3340 17.3340 17.6691 17.6691 18.2805 18.2805 18.4643 18.4643 18.8476 18.8476 20.4217 20.4217 20.6284 20.6284 21.2878 21.2878 21.4815 21.4815 22.2762 22.2762 23.2728 23.2728 23.5253 23.5253 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 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.1429-0.2716 ( 3376 PWs) bands (ev): -64.8338 -64.8338 -64.7820 -64.7820 -47.9238 -47.9238 -47.8524 -47.8524 -33.6844 -33.6844 -33.5622 -33.5622 -29.2439 -29.2439 -29.2301 -29.2301 -29.1034 -29.1034 -29.0259 -29.0259 -20.8222 -20.8222 -20.6312 -20.6312 -12.2380 -12.2380 -12.1293 -12.1293 -11.8179 -11.8179 -11.7497 -11.7497 13.3225 13.3225 13.5512 13.5512 14.6464 14.6464 15.2299 15.2299 15.7869 15.7869 15.8718 15.8718 16.2847 16.2847 16.3885 16.3885 16.7388 16.7388 17.4070 17.4070 17.5965 17.5965 18.3258 18.3258 18.5868 18.5868 18.8898 18.8898 20.5505 20.5505 20.6865 20.6865 20.9001 20.9001 21.1453 21.1453 21.8029 21.8029 23.2267 23.2267 23.6877 23.6877 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 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.2857-0.0000 ( 3355 PWs) bands (ev): -64.8252 -64.8252 -64.7893 -64.7893 -47.9092 -47.9092 -47.8602 -47.8602 -33.6688 -33.6688 -33.5843 -33.5843 -29.2383 -29.2383 -29.2257 -29.2257 -29.1051 -29.1051 -29.0503 -29.0503 -20.8070 -20.8070 -20.6744 -20.6744 -12.2456 -12.2456 -12.1617 -12.1617 -11.8593 -11.8593 -11.7873 -11.7873 13.2722 13.2722 14.5098 14.5098 14.6792 14.6792 15.1420 15.1420 15.4419 15.4419 15.5667 15.5667 15.8046 15.8046 17.3552 17.3552 17.4684 17.4684 17.8999 17.8999 18.0799 18.0799 18.2642 18.2642 18.7159 18.7159 19.1082 19.1082 20.6290 20.6290 20.8010 20.8010 21.2945 21.2945 21.4386 21.4386 22.0585 22.0585 22.3968 22.3968 23.3126 23.3126 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 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.2857 0.1358 ( 3372 PWs) bands (ev): -64.8252 -64.8252 -64.7893 -64.7893 -47.9093 -47.9093 -47.8601 -47.8601 -33.6688 -33.6688 -33.5843 -33.5843 -29.2383 -29.2383 -29.2256 -29.2256 -29.1050 -29.1050 -29.0503 -29.0503 -20.8072 -20.8072 -20.6748 -20.6748 -12.2460 -12.2460 -12.1638 -12.1638 -11.8588 -11.8588 -11.7871 -11.7871 13.5303 13.5303 14.3899 14.3899 14.7991 14.7991 15.3126 15.3126 15.5003 15.5003 15.6153 15.6153 15.8614 15.8614 17.1366 17.1366 17.4619 17.4619 17.7382 17.7382 17.9324 17.9324 18.2201 18.2201 18.5693 18.5693 18.9255 18.9255 20.2709 20.2709 20.6024 20.6024 20.9491 20.9491 21.3223 21.3223 21.9437 21.9437 22.7695 22.7695 23.8476 23.8476 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 0.1315 0.1315 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 0.2857-0.2716 ( 3340 PWs) bands (ev): -64.8251 -64.8251 -64.7893 -64.7893 -47.9094 -47.9094 -47.8600 -47.8600 -33.6688 -33.6688 -33.5842 -33.5842 -29.2382 -29.2382 -29.2255 -29.2255 -29.1049 -29.1049 -29.0504 -29.0504 -20.8073 -20.8073 -20.6751 -20.6751 -12.2465 -12.2465 -12.1659 -12.1659 -11.8582 -11.8582 -11.7868 -11.7868 13.9852 13.9852 14.1446 14.1446 14.8812 14.8812 15.4804 15.4804 15.5448 15.5448 15.7426 15.7426 15.8974 15.8974 16.9592 16.9592 17.2149 17.2149 17.5801 17.5801 17.9463 17.9463 18.0697 18.0697 18.3491 18.3491 19.0647 19.0647 19.7236 19.7236 20.5443 20.5443 20.6439 20.6439 21.3151 21.3151 21.7939 21.7939 22.9033 22.9033 24.3091 24.3091 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 k = 0.0000 0.4286-0.0000 ( 3358 PWs) bands (ev): -64.8131 -64.8131 -64.8004 -64.8004 -47.8907 -47.8907 -47.8732 -47.8732 -33.6442 -33.6442 -33.6141 -33.6141 -29.2307 -29.2307 -29.2246 -29.2246 -29.0984 -29.0984 -29.0783 -29.0783 -20.7761 -20.7761 -20.7289 -20.7289 -12.2463 -12.2463 -12.2078 -12.2078 -11.8680 -11.8680 -11.8281 -11.8281 14.2402 14.2402 14.2533 14.2533 14.6972 14.6972 15.3070 15.3070 15.3755 15.3755 15.4503 15.4503 16.1902 16.1902 17.0145 17.0145 17.7110 17.7110 18.0904 18.0904 18.2354 18.2354 18.4272 18.4272 19.2204 19.2204 19.4768 19.4768 20.5024 20.5024 20.7104 20.7104 20.8705 20.8705 21.2091 21.2091 21.8597 21.8597 21.9078 21.9078 24.0406 24.0406 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 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.4286 0.1358 ( 3352 PWs) bands (ev): -64.8131 -64.8131 -64.8003 -64.8003 -47.8908 -47.8908 -47.8732 -47.8732 -33.6442 -33.6442 -33.6140 -33.6140 -29.2306 -29.2306 -29.2244 -29.2244 -29.0984 -29.0984 -29.0783 -29.0783 -20.7763 -20.7763 -20.7291 -20.7291 -12.2480 -12.2480 -12.2101 -12.2101 -11.8664 -11.8664 -11.8272 -11.8272 14.2995 14.2995 14.4616 14.4616 14.8105 14.8105 15.3629 15.3629 15.4530 15.4530 15.5465 15.5465 16.1992 16.1992 16.8913 16.8913 17.5697 17.5697 17.8839 17.8839 18.1135 18.1135 18.2583 18.2583 19.1543 19.1543 19.6363 19.6363 20.0900 20.0900 20.5925 20.5925 20.6596 20.6596 20.9599 20.9599 21.8540 21.8540 22.1262 22.1262 24.1414 24.1414 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 k = 0.0000 0.4286-0.2716 ( 3336 PWs) bands (ev): -64.8131 -64.8131 -64.8003 -64.8003 -47.8908 -47.8908 -47.8732 -47.8732 -33.6442 -33.6442 -33.6140 -33.6140 -29.2304 -29.2304 -29.2242 -29.2242 -29.0984 -29.0984 -29.0784 -29.0784 -20.7765 -20.7765 -20.7294 -20.7294 -12.2496 -12.2496 -12.2123 -12.2123 -11.8649 -11.8649 -11.8263 -11.8263 14.4756 14.4756 14.5437 14.5437 15.1032 15.1032 15.2835 15.2835 15.4502 15.4502 15.5748 15.5748 16.4080 16.4080 16.9337 16.9337 17.4910 17.4910 17.6326 17.6326 17.8757 17.8757 18.0517 18.0517 18.9533 18.9533 19.1842 19.1842 19.7984 19.7984 20.7973 20.7973 20.8344 20.8344 21.0696 21.0696 21.5990 21.5990 22.1491 22.1491 24.3010 24.3010 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 k = 0.1429 0.1429-0.0000 ( 3359 PWs) bands (ev): -64.8309 -64.8309 -64.7842 -64.7842 -47.9185 -47.9185 -47.8546 -47.8546 -33.6798 -33.6798 -33.5698 -33.5698 -29.2515 -29.2515 -29.2179 -29.2179 -29.1088 -29.1088 -29.0325 -29.0325 -20.8189 -20.8189 -20.6460 -20.6460 -12.2423 -12.2423 -12.1376 -12.1376 -11.8391 -11.8391 -11.7677 -11.7677 12.5447 12.5447 14.7194 14.7194 14.7489 14.7489 15.1769 15.1769 15.4200 15.4200 16.0938 16.0938 16.3041 16.3041 16.3786 16.3786 17.0974 17.0974 17.5412 17.5412 17.9046 17.9046 18.1936 18.1936 18.4154 18.4154 18.9911 18.9911 20.3343 20.3343 20.8673 20.8673 21.1603 21.1603 21.5582 21.5582 22.7795 22.7795 22.9701 22.9701 23.3565 23.3565 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 0.0014 0.0014 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 0.1358 ( 3367 PWs) bands (ev): -64.8309 -64.8309 -64.7843 -64.7843 -47.9186 -47.9186 -47.8545 -47.8545 -33.6798 -33.6798 -33.5697 -33.5697 -29.2514 -29.2514 -29.2179 -29.2179 -29.1087 -29.1087 -29.0326 -29.0326 -20.8190 -20.8190 -20.6465 -20.6465 -12.2417 -12.2417 -12.1390 -12.1390 -11.8406 -11.8406 -11.7674 -11.7674 12.8758 12.8758 14.6113 14.6113 14.7801 14.7801 15.1054 15.1054 15.5890 15.5890 16.0559 16.0559 16.1990 16.1990 16.4038 16.4038 16.7995 16.7995 17.5226 17.5226 17.6949 17.6949 18.3848 18.3848 18.4742 18.4742 18.8751 18.8751 20.4255 20.4255 20.5928 20.5928 20.8638 20.8638 21.4774 21.4774 22.7469 22.7469 23.1597 23.1597 23.3384 23.3384 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 0.0000 0.0000 0.0000 0.0000 k = 0.1429 0.1429-0.2716 ( 3368 PWs) bands (ev): -64.8309 -64.8309 -64.7843 -64.7843 -47.9188 -47.9188 -47.8544 -47.8544 -33.6798 -33.6798 -33.5696 -33.5696 -29.2514 -29.2514 -29.2179 -29.2179 -29.1085 -29.1085 -29.0326 -29.0326 -20.8190 -20.8190 -20.6470 -20.6470 -12.2410 -12.2410 -12.1405 -12.1405 -11.8421 -11.8421 -11.7670 -11.7670 13.6391 13.6391 13.8376 13.8376 14.8402 14.8402 15.3288 15.3288 15.6025 15.6025 16.0619 16.0619 16.2340 16.2340 16.3530 16.3530 16.5352 16.5352 17.4708 17.4708 17.5994 17.5994 18.3797 18.3797 18.6230 18.6230 18.7368 18.7368 19.9971 19.9971 20.7110 20.7110 21.0002 21.0002 21.2510 21.2510 22.6718 22.6718 22.7773 22.7773 23.1611 23.1611 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 k = 0.1429 0.2857-0.0000 ( 3345 PWs) bands (ev): -64.8231 -64.8231 -64.7908 -64.7908 -47.9052 -47.9052 -47.8610 -47.8610 -33.6660 -33.6660 -33.5899 -33.5899 -29.2569 -29.2569 -29.2011 -29.2011 -29.1206 -29.1206 -29.0480 -29.0480 -20.8064 -20.8064 -20.6870 -20.6870 -12.2654 -12.2654 -12.1422 -12.1422 -11.9114 -11.9114 -11.7906 -11.7906 13.5099 13.5099 14.6961 14.6961 14.8353 14.8353 15.2357 15.2357 15.4522 15.4522 15.6858 15.6858 16.0265 16.0265 16.9607 16.9607 17.3891 17.3891 17.5809 17.5809 18.1592 18.1592 18.4584 18.4584 18.7456 18.7456 19.0904 19.0904 20.2518 20.2518 20.3878 20.3878 20.7920 20.7920 21.7525 21.7525 22.5259 22.5259 22.8278 22.8278 23.5921 23.5921 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 0.3804 0.3804 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 0.1358 ( 3358 PWs) bands (ev): -64.8231 -64.8231 -64.7908 -64.7908 -47.9053 -47.9053 -47.8610 -47.8610 -33.6660 -33.6660 -33.5898 -33.5898 -29.2568 -29.2568 -29.2010 -29.2010 -29.1205 -29.1205 -29.0480 -29.0480 -20.8066 -20.8066 -20.6874 -20.6874 -12.2664 -12.2664 -12.1437 -12.1437 -11.9109 -11.9109 -11.7904 -11.7904 13.7999 13.7999 14.6519 14.6519 14.9813 14.9813 15.3717 15.3717 15.5756 15.5756 15.6633 15.6633 16.0217 16.0217 16.8304 16.8304 17.1672 17.1672 17.3772 17.3772 18.1033 18.1033 18.3646 18.3646 18.4996 18.4996 18.9061 18.9061 19.8755 19.8755 20.6364 20.6364 20.9164 20.9164 21.6547 21.6547 22.3200 22.3200 22.9615 22.9615 23.6874 23.6874 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 k = 0.1429 0.2857-0.2716 ( 3348 PWs) bands (ev): -64.8231 -64.8231 -64.7908 -64.7908 -47.9054 -47.9054 -47.8609 -47.8609 -33.6660 -33.6660 -33.5898 -33.5898 -29.2567 -29.2567 -29.2009 -29.2009 -29.1205 -29.1205 -29.0481 -29.0481 -20.8067 -20.8067 -20.6878 -20.6878 -12.2674 -12.2674 -12.1453 -12.1453 -11.9104 -11.9104 -11.7901 -11.7901 14.3310 14.3310 14.4710 14.4710 15.1452 15.1452 15.3287 15.3287 15.7067 15.7067 15.8487 15.8487 15.9071 15.9071 16.6417 16.6417 16.9994 16.9994 17.1694 17.1694 18.0303 18.0303 18.1310 18.1310 18.3545 18.3545 18.8747 18.8747 19.4630 19.4630 20.8480 20.8480 21.0607 21.0607 21.5640 21.5640 22.0986 22.0986 22.8889 22.8889 23.6567 23.6567 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 k = 0.1429 0.4286-0.0000 ( 3342 PWs) bands (ev): -64.8122 -64.8122 -64.8007 -64.8007 -47.8883 -47.8883 -47.8725 -47.8725 -33.6441 -33.6441 -33.6169 -33.6169 -29.2571 -29.2571 -29.1916 -29.1916 -29.1287 -29.1287 -29.0618 -29.0618 -20.7796 -20.7796 -20.7369 -20.7369 -12.2883 -12.2883 -12.1564 -12.1564 -11.9455 -11.9455 -11.8156 -11.8156 14.4591 14.4591 14.5096 14.5096 14.7350 14.7350 15.2427 15.2427 15.4584 15.4584 15.5463 15.5463 16.3838 16.3838 17.0080 17.0080 17.5507 17.5507 17.7627 17.7627 18.4021 18.4021 18.6114 18.6114 18.8584 18.8584 19.1095 19.1095 20.1084 20.1084 20.3166 20.3166 21.0915 21.0915 21.7182 21.7182 22.2006 22.2006 22.3056 22.3056 24.2180 24.2180 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 0.0052 0.0052 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 0.1358 ( 3340 PWs) bands (ev): -64.8122 -64.8122 -64.8007 -64.8007 -47.8883 -47.8883 -47.8725 -47.8725 -33.6441 -33.6441 -33.6169 -33.6169 -29.2569 -29.2569 -29.1915 -29.1915 -29.1287 -29.1287 -29.0618 -29.0618 -20.7798 -20.7798 -20.7372 -20.7372 -12.2902 -12.2902 -12.1580 -12.1580 -11.9446 -11.9446 -11.8145 -11.8145 14.5860 14.5860 14.6966 14.6966 14.8351 14.8351 15.3208 15.3208 15.5941 15.5941 15.7140 15.7140 16.2789 16.2789 16.7894 16.7894 17.4080 17.4080 17.5933 17.5933 18.3190 18.3190 18.5538 18.5538 18.6934 18.6934 19.2738 19.2738 19.3389 19.3389 20.2130 20.2130 21.2225 21.2225 21.6218 21.6218 22.1333 22.1333 22.4893 22.4893 24.2908 24.2908 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 0.9142 0.9142 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1429 0.4286-0.2716 ( 3356 PWs) bands (ev): -64.8122 -64.8122 -64.8007 -64.8007 -47.8884 -47.8884 -47.8725 -47.8725 -33.6441 -33.6441 -33.6169 -33.6169 -29.2568 -29.2568 -29.1913 -29.1913 -29.1288 -29.1288 -29.0619 -29.0619 -20.7800 -20.7800 -20.7375 -20.7375 -12.2922 -12.2922 -12.1597 -12.1597 -11.9437 -11.9437 -11.8134 -11.8134 14.7476 14.7476 14.8121 14.8121 15.1535 15.1535 15.2377 15.2377 15.7210 15.7210 15.9090 15.9090 16.2828 16.2828 16.6629 16.6629 17.2347 17.2347 17.4473 17.4473 18.0836 18.0836 18.2659 18.2659 18.5175 18.5175 18.8434 18.8434 19.3168 19.3168 20.3890 20.3890 21.1441 21.1441 21.5209 21.5209 22.1639 22.1639 22.5654 22.5654 24.3966 24.3966 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 k = 0.2857 0.2857-0.0000 ( 3349 PWs) bands (ev): -64.8175 -64.8175 -64.7952 -64.7952 -47.8950 -47.8950 -47.8644 -47.8644 -33.6575 -33.6575 -33.6047 -33.6047 -29.2694 -29.2694 -29.1780 -29.1780 -29.1453 -29.1453 -29.0499 -29.0499 -20.8017 -20.8017 -20.7190 -20.7190 -12.3012 -12.3012 -12.1022 -12.1022 -12.0148 -12.0148 -11.8143 -11.8143 13.9946 13.9946 14.9572 14.9572 15.1013 15.1013 15.2158 15.2158 15.6120 15.6120 16.0288 16.0288 16.4018 16.4018 16.7507 16.7507 17.3406 17.3406 17.4094 17.4094 18.2271 18.2271 18.2785 18.2785 18.5595 18.5595 18.7842 18.7842 19.8225 19.8225 20.6092 20.6092 20.8512 20.8512 22.2283 22.2283 22.7381 22.7381 22.8718 22.8718 24.3571 24.3571 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 k = 0.2857 0.2857 0.1358 ( 3349 PWs) bands (ev): -64.8175 -64.8175 -64.7952 -64.7952 -47.8950 -47.8950 -47.8643 -47.8643 -33.6574 -33.6574 -33.6047 -33.6047 -29.2692 -29.2692 -29.1779 -29.1779 -29.1453 -29.1453 -29.0499 -29.0499 -20.8018 -20.8018 -20.7194 -20.7194 -12.3026 -12.3026 -12.1033 -12.1033 -12.0143 -12.0143 -11.8139 -11.8139 14.3255 14.3255 15.1239 15.1239 15.2028 15.2028 15.3967 15.3967 15.6340 15.6340 16.0686 16.0686 16.3280 16.3280 16.4386 16.4386 17.1199 17.1199 17.1739 17.1739 18.1246 18.1246 18.1776 18.1776 18.3605 18.3605 18.9418 18.9418 19.2800 19.2800 20.6255 20.6255 21.3987 21.3987 22.0639 22.0639 22.6225 22.6225 23.0206 23.0206 23.7575 23.7575 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 k = 0.2857 0.2857-0.2716 ( 3364 PWs) bands (ev): -64.8175 -64.8175 -64.7952 -64.7952 -47.8951 -47.8951 -47.8642 -47.8642 -33.6574 -33.6574 -33.6047 -33.6047 -29.2691 -29.2691 -29.1778 -29.1778 -29.1453 -29.1453 -29.0500 -29.0500 -20.8019 -20.8019 -20.7198 -20.7198 -12.3040 -12.3040 -12.1045 -12.1045 -12.0138 -12.0138 -11.8135 -11.8135 15.0279 15.0279 15.1724 15.1724 15.3214 15.3214 15.4776 15.4776 15.6611 15.6611 15.9243 15.9243 16.1177 16.1177 16.3779 16.3779 16.8047 16.8047 17.0320 17.0320 17.8078 17.8078 18.0666 18.0666 18.3986 18.3986 18.6353 18.6353 19.2918 19.2918 20.6386 20.6386 21.6859 21.6859 21.9154 21.9154 22.5764 22.5764 23.1240 23.1240 23.5429 23.5429 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 k = 0.2857 0.4286-0.0000 ( 3334 PWs) bands (ev): -64.8098 -64.8098 -64.8018 -64.8018 -47.8823 -47.8823 -47.8714 -47.8714 -33.6430 -33.6430 -33.6242 -33.6242 -29.2710 -29.2710 -29.1898 -29.1898 -29.1378 -29.1378 -29.0568 -29.0568 -20.7862 -20.7862 -20.7564 -20.7564 -12.3218 -12.3218 -12.1181 -12.1181 -12.0445 -12.0445 -11.8439 -11.8439 14.4185 14.4185 14.8206 14.8206 15.1817 15.1817 15.2781 15.2781 15.6590 15.6590 15.7650 15.7650 16.9240 16.9240 17.1904 17.1904 17.3863 17.3863 17.4883 17.4883 18.2312 18.2312 18.3325 18.3325 18.5648 18.5648 18.6886 18.6886 19.6891 19.6891 20.2970 20.2970 21.9305 21.9305 22.4329 22.4329 22.8108 22.8108 23.0006 23.0006 24.3509 24.3509 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 0.0217 0.0217 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 0.1358 ( 3338 PWs) bands (ev): -64.8098 -64.8098 -64.8018 -64.8018 -47.8824 -47.8824 -47.8714 -47.8714 -33.6430 -33.6430 -33.6242 -33.6242 -29.2708 -29.2708 -29.1897 -29.1897 -29.1377 -29.1377 -29.0569 -29.0569 -20.7865 -20.7865 -20.7567 -20.7567 -12.3235 -12.3235 -12.1179 -12.1179 -12.0455 -12.0455 -11.8432 -11.8432 14.6753 14.6753 15.0262 15.0262 15.2509 15.2509 15.3645 15.3645 15.7404 15.7404 15.8962 15.8962 16.8189 16.8189 17.0624 17.0624 17.1957 17.1957 17.3007 17.3007 18.0767 18.0767 18.2453 18.2453 18.6227 18.6227 18.7250 18.7250 18.9773 18.9773 20.0612 20.0612 22.0832 22.0832 22.3571 22.3571 22.7643 22.7643 23.1541 23.1541 24.2898 24.2898 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 k = 0.2857 0.4286-0.2716 ( 3344 PWs) bands (ev): -64.8098 -64.8098 -64.8019 -64.8019 -47.8824 -47.8824 -47.8714 -47.8714 -33.6430 -33.6430 -33.6241 -33.6241 -29.2707 -29.2707 -29.1896 -29.1896 -29.1377 -29.1377 -29.0569 -29.0569 -20.7866 -20.7866 -20.7570 -20.7570 -12.3251 -12.3251 -12.1177 -12.1177 -12.0465 -12.0465 -11.8424 -11.8424 15.0270 15.0270 15.1563 15.1563 15.3914 15.3914 15.4389 15.4389 16.0111 16.0111 16.2095 16.2095 16.4086 16.4086 16.7771 16.7771 16.9510 16.9510 17.2402 17.2402 17.8315 17.8315 18.1490 18.1490 18.4178 18.4178 18.6716 18.6716 18.7964 18.7964 19.8515 19.8515 21.9200 21.9200 22.2699 22.2699 22.8059 22.8059 23.4271 23.4271 24.4963 24.4963 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 k = 0.4286 0.4286-0.0000 ( 3346 PWs) bands (ev): -64.8068 -64.8068 -64.8039 -64.8039 -47.8760 -47.8760 -47.8721 -47.8721 -33.6395 -33.6395 -33.6328 -33.6328 -29.2668 -29.2668 -29.2265 -29.2265 -29.1075 -29.1075 -29.0676 -29.0676 -20.7874 -20.7874 -20.7765 -20.7765 -12.3171 -12.3171 -12.2116 -12.2116 -11.9994 -11.9994 -11.8962 -11.8962 14.3243 14.3243 14.4649 14.4649 15.6516 15.6516 15.7590 15.7590 15.7993 15.7993 16.0816 16.0816 16.7732 16.7732 17.0012 17.0012 17.4550 17.4550 17.6535 17.6535 18.1935 18.1935 18.2230 18.2230 18.4616 18.4616 18.6102 18.6102 20.0209 20.0209 20.5332 20.5332 22.8265 22.8265 23.1473 23.1473 23.2767 23.2767 23.3276 23.3276 24.4001 24.4001 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 k = 0.4286 0.4286 0.1358 ( 3348 PWs) bands (ev): -64.8068 -64.8068 -64.8039 -64.8039 -47.8760 -47.8760 -47.8721 -47.8721 -33.6395 -33.6395 -33.6327 -33.6327 -29.2666 -29.2666 -29.2264 -29.2264 -29.1075 -29.1075 -29.0676 -29.0676 -20.7876 -20.7876 -20.7768 -20.7768 -12.3182 -12.3182 -12.2115 -12.2115 -12.0005 -12.0005 -11.8961 -11.8961 14.6007 14.6007 14.7206 14.7206 15.6307 15.6307 15.7801 15.7801 15.8887 15.8887 16.1258 16.1258 16.6126 16.6126 16.8166 16.8166 17.5155 17.5155 17.7237 17.7237 18.1937 18.1937 18.2627 18.2627 18.3006 18.3006 18.4408 18.4408 19.3322 19.3322 19.9928 19.9928 22.8647 22.8647 22.9981 22.9981 23.4160 23.4160 23.7617 23.7617 24.3025 24.3025 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 k = 0.4286 0.4286-0.2716 ( 3316 PWs) bands (ev): -64.8067 -64.8067 -64.8039 -64.8039 -47.8760 -47.8760 -47.8721 -47.8721 -33.6394 -33.6394 -33.6327 -33.6327 -29.2665 -29.2665 -29.2263 -29.2263 -29.1074 -29.1074 -29.0676 -29.0676 -20.7878 -20.7878 -20.7770 -20.7770 -12.3192 -12.3192 -12.2113 -12.2113 -12.0015 -12.0015 -11.8959 -11.8959 14.9996 14.9996 15.0463 15.0463 15.6950 15.6950 15.7898 15.7898 16.0275 16.0275 16.1480 16.1480 16.2746 16.2746 16.4223 16.4223 17.5858 17.5858 18.0184 18.0184 18.0732 18.0732 18.2149 18.2149 18.3319 18.3319 18.4521 18.4521 18.5679 18.5679 19.4321 19.4321 22.6667 22.6667 22.7810 22.7810 23.5122 23.5122 24.2318 24.2318 24.5913 24.5913 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 the Fermi energy is 20.2452 ev ! total energy = -800.26670166 Ry Harris-Foulkes estimate = -800.26670166 Ry estimated scf accuracy < 3.9E-09 Ry The total energy is the sum of the following terms: one-electron contribution = -241.28205304 Ry hartree contribution = 157.57977683 Ry xc contribution = -143.34485314 Ry ewald contribution = -573.21942407 Ry smearing contrib. (-TS) = -0.00014823 Ry convergence has been achieved in 11 iterations Writing output data file TaPd.save init_run : 1.18s CPU 1.27s WALL ( 1 calls) electrons : 39.81s CPU 40.70s WALL ( 1 calls) Called by init_run: wfcinit : 0.90s CPU 0.93s WALL ( 1 calls) potinit : 0.03s CPU 0.03s WALL ( 1 calls) Called by electrons: c_bands : 32.96s CPU 33.69s WALL ( 11 calls) sum_band : 5.73s CPU 5.82s WALL ( 11 calls) v_of_rho : 0.06s CPU 0.06s WALL ( 12 calls) v_h : 0.00s CPU 0.00s WALL ( 12 calls) v_xc : 0.05s CPU 0.05s WALL ( 12 calls) newd : 1.10s CPU 1.13s WALL ( 12 calls) mix_rho : 0.02s CPU 0.03s WALL ( 11 calls) Called by c_bands: init_us_2 : 0.07s CPU 0.08s WALL ( 690 calls) cegterg : 31.62s CPU 32.21s WALL ( 330 calls) Called by sum_band: sum_band:bec : 1.45s CPU 1.46s WALL ( 330 calls) addusdens : 0.81s CPU 0.82s WALL ( 11 calls) Called by *egterg: h_psi : 16.43s CPU 16.86s WALL ( 1267 calls) s_psi : 1.74s CPU 1.76s WALL ( 1267 calls) g_psi : 0.04s CPU 0.04s WALL ( 907 calls) cdiaghg : 10.74s CPU 10.88s WALL ( 1237 calls) cegterg:over : 1.22s CPU 1.24s WALL ( 907 calls) cegterg:upda : 0.96s CPU 0.91s WALL ( 907 calls) cegterg:last : 0.33s CPU 0.36s WALL ( 330 calls) cdiaghg:chol : 0.64s CPU 0.63s WALL ( 1237 calls) cdiaghg:inve : 0.32s CPU 0.40s WALL ( 1237 calls) cdiaghg:para : 0.78s CPU 0.74s WALL ( 2474 calls) Called by h_psi: h_psi:vloc : 13.00s CPU 13.37s WALL ( 1267 calls) h_psi:vnl : 3.38s CPU 3.43s WALL ( 1267 calls) add_vuspsi : 1.80s CPU 1.84s WALL ( 1267 calls) General routines calbec : 2.04s CPU 2.08s WALL ( 1597 calls) fft : 0.11s CPU 0.11s WALL ( 356 calls) ffts : 0.00s CPU 0.01s WALL ( 92 calls) fftw : 13.94s CPU 14.37s WALL ( 299564 calls) interpolate : 0.04s CPU 0.04s WALL ( 92 calls) Parallel routines fft_scatter : 7.02s CPU 7.29s WALL ( 300012 calls) PWSCF : 44.41s CPU 46.88s WALL This run was terminated on: 21: 6:53 5Jan2017 =------------------------------------------------------------------------------= JOB DONE. =------------------------------------------------------------------------------=