Program PWSCF v.5.3.0 (svn rev. 11974) starts on 24Dec2016 at 19:39:42 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 Y.rel-pbe-spn-rrkjus_psl.1.0.0.UPF: wavefunction(s) 4S 4P 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 41 28 9 1535 853 155 Max 42 29 10 1542 875 159 Sum 1507 1023 331 55421 31187 5659 bravais-lattice index = 14 lattice parameter (alat) = 10.4369 a.u. unit-cell volume = 792.4005 (a.u.)^3 number of atoms/cell = 6 number of atomic types = 3 number of electrons = 36.00 number of Kohn-Sham states= 44 kinetic-energy cutoff = 44.0000 Ry charge density cutoff = 258.0000 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)= 10.436913 celldm(2)= 1.000000 celldm(3)= 1.033591 celldm(4)= 0.000000 celldm(5)= 0.000000 celldm(6)= -0.738420 crystal axes: (cart. coord. in units of alat) a(1) = ( 1.000000 0.000000 0.000000 ) a(2) = ( -0.738420 0.674341 0.000000 ) a(3) = ( 0.000000 0.000000 1.033591 ) reciprocal axes: (cart. coord. in units 2 pi/alat) b(1) = ( 1.000000 1.095024 -0.000000 ) b(2) = ( 0.000000 1.482928 -0.000000 ) b(3) = ( 0.000000 0.000000 0.967501 ) PseudoPot. # 1 for Al read from file: /users/gautes/Pseudo/Al.rel-pbe-n-rrkjus_psl.1.0.0.UPF MD5 check sum: d344aa71f13a435d235890da883ec65e Pseudo is Ultrasoft + core correction, Zval = 3.0 Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9656 Using radial grid of 1135 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 Si read from file: /users/gautes/Pseudo/Si.rel-pbe-n-rrkjus_psl.1.0.0.UPF MD5 check sum: b835890840a210e39275f4497a2439d5 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 1141 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 Y read from file: /users/gautes/Pseudo/Y.rel-pbe-spn-rrkjus_psl.1.0.0.UPF MD5 check sum: 25a826a599bbcba7ebf619f9598d90b1 Pseudo is Ultrasoft + core correction, Zval = 11.0 Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9656 Using radial grid of 1223 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 Al 3.00 26.98150 Al( 1.00) Si 4.00 28.08550 Si( 1.00) Y 11.00 88.90590 Y( 1.00) 4 Sym. Ops., with inversion, found ( 2 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 =( 0.0000000 ) ( 0 -1 0 ) ( 0.0000000 ) ( 0 0 1 ) ( -0.5000000 ) cart. s( 2) = ( -1.0000000 0.0000000 0.0000000 ) f =( -0.0000000 ) ( 0.0000000 -1.0000000 0.0000000 ) ( -0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) ( -0.5167956 ) isym = 3 inversion cryst. s( 3) = ( -1 0 0 ) ( 0 -1 0 ) ( 0 0 -1 ) cart. s( 3) = ( -1.0000000 0.0000000 0.0000000 ) ( 0.0000000 -1.0000000 -0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) isym = 4 inv. 180 deg rotation - cart. axis [0,0,1] cryst. s( 4) = ( 1 0 0 ) f =( 0.0000000 ) ( 0 1 0 ) ( 0.0000000 ) ( 0 0 -1 ) ( 0.5000000 ) cart. s( 4) = ( 1.0000000 0.0000000 -0.0000000 ) f =( 0.0000000 ) ( 0.0000000 1.0000000 -0.0000000 ) ( 0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) ( 0.5167956 ) double point group C_2h (2/m) there are 8 classes and 4 irreducible representations the character table: E -E C2 -C2 i -i s_h -s_h G_3+ 1.00 -1.00 0.00 0.00 1.00 -1.00 0.00 0.00 G_4+ 1.00 -1.00 0.00 0.00 1.00 -1.00 0.00 0.00 G_3- 1.00 -1.00 0.00 0.00 -1.00 1.00 0.00 0.00 G_4- 1.00 -1.00 0.00 0.00 -1.00 1.00 0.00 0.00 imaginary part E -E C2 -C2 i -i s_h -s_h G_3+ 0.00 0.00 1.00 -1.00 0.00 0.00 1.00 -1.00 G_4+ 0.00 0.00 -1.00 1.00 0.00 0.00 -1.00 1.00 G_3- 0.00 0.00 1.00 -1.00 0.00 0.00 -1.00 1.00 G_4- 0.00 0.00 -1.00 1.00 0.00 0.00 1.00 -1.00 the symmetry operations in each class and the name of the first element: E 1 identity -E -1 identity E C2 2 180 deg rotation - cart. axis [0,0,1] -C2 -2 180 deg rotation - cart. axis [0,0,1] E i 3 inversion -i -3 inversion E s_h 4 inv. 180 deg rotation - cart. axis [0,0,1] -s_h -4 inv. 180 deg rotation - cart. axis [0,0,1] E Cartesian axes number of k points= 60 Fermi-Dirac smearing, width (Ry)= 0.0010 cart. coord. in units 2pi/alat k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0069444 k( 2) = ( 0.0000000 0.0000000 0.2418751), wk = 0.0138889 k( 3) = ( 0.0000000 0.0000000 -0.4837503), wk = 0.0069444 k( 4) = ( 0.0000000 0.2471547 -0.0000000), wk = 0.0138889 k( 5) = ( 0.0000000 0.2471547 0.2418751), wk = 0.0277778 k( 6) = ( 0.0000000 0.2471547 -0.4837503), wk = 0.0138889 k( 7) = ( 0.0000000 0.4943095 -0.0000000), wk = 0.0138889 k( 8) = ( 0.0000000 0.4943095 0.2418751), wk = 0.0277778 k( 9) = ( 0.0000000 0.4943095 -0.4837503), wk = 0.0138889 k( 10) = ( 0.0000000 -0.7414642 0.0000000), wk = 0.0069444 k( 11) = ( 0.0000000 -0.7414642 0.2418751), wk = 0.0138889 k( 12) = ( 0.0000000 -0.7414642 -0.4837503), wk = 0.0069444 k( 13) = ( 0.1666667 0.1825039 -0.0000000), wk = 0.0138889 k( 14) = ( 0.1666667 0.1825039 0.2418751), wk = 0.0277778 k( 15) = ( 0.1666667 0.1825039 -0.4837503), wk = 0.0138889 k( 16) = ( 0.1666667 0.4296587 -0.0000000), wk = 0.0138889 k( 17) = ( 0.1666667 0.4296587 0.2418751), wk = 0.0277778 k( 18) = ( 0.1666667 0.4296587 -0.4837503), wk = 0.0138889 k( 19) = ( 0.1666667 0.6768134 -0.0000000), wk = 0.0138889 k( 20) = ( 0.1666667 0.6768134 0.2418751), wk = 0.0277778 k( 21) = ( 0.1666667 0.6768134 -0.4837503), wk = 0.0138889 k( 22) = ( 0.1666667 -0.5589603 0.0000000), wk = 0.0138889 k( 23) = ( 0.1666667 -0.5589603 0.2418751), wk = 0.0277778 k( 24) = ( 0.1666667 -0.5589603 -0.4837503), wk = 0.0138889 k( 25) = ( 0.1666667 -0.3118055 0.0000000), wk = 0.0138889 k( 26) = ( 0.1666667 -0.3118055 0.2418751), wk = 0.0277778 k( 27) = ( 0.1666667 -0.3118055 -0.4837503), wk = 0.0138889 k( 28) = ( 0.1666667 -0.0646508 -0.0000000), wk = 0.0138889 k( 29) = ( 0.1666667 -0.0646508 0.2418751), wk = 0.0277778 k( 30) = ( 0.1666667 -0.0646508 -0.4837503), wk = 0.0138889 k( 31) = ( 0.3333333 0.3650079 -0.0000000), wk = 0.0138889 k( 32) = ( 0.3333333 0.3650079 0.2418751), wk = 0.0277778 k( 33) = ( 0.3333333 0.3650079 -0.4837503), wk = 0.0138889 k( 34) = ( 0.3333333 0.6121626 -0.0000000), wk = 0.0138889 k( 35) = ( 0.3333333 0.6121626 0.2418751), wk = 0.0277778 k( 36) = ( 0.3333333 0.6121626 -0.4837503), wk = 0.0138889 k( 37) = ( 0.3333333 0.8593174 -0.0000000), wk = 0.0138889 k( 38) = ( 0.3333333 0.8593174 0.2418751), wk = 0.0277778 k( 39) = ( 0.3333333 0.8593174 -0.4837503), wk = 0.0138889 k( 40) = ( 0.3333333 -0.3764563 0.0000000), wk = 0.0138889 k( 41) = ( 0.3333333 -0.3764563 0.2418751), wk = 0.0277778 k( 42) = ( 0.3333333 -0.3764563 -0.4837503), wk = 0.0138889 k( 43) = ( 0.3333333 -0.1293016 0.0000000), wk = 0.0138889 k( 44) = ( 0.3333333 -0.1293016 0.2418751), wk = 0.0277778 k( 45) = ( 0.3333333 -0.1293016 -0.4837503), wk = 0.0138889 k( 46) = ( 0.3333333 0.1178531 -0.0000000), wk = 0.0138889 k( 47) = ( 0.3333333 0.1178531 0.2418751), wk = 0.0277778 k( 48) = ( 0.3333333 0.1178531 -0.4837503), wk = 0.0138889 k( 49) = ( -0.5000000 -0.5475118 0.0000000), wk = 0.0069444 k( 50) = ( -0.5000000 -0.5475118 0.2418751), wk = 0.0138889 k( 51) = ( -0.5000000 -0.5475118 -0.4837503), wk = 0.0069444 k( 52) = ( -0.5000000 -0.3003571 0.0000000), wk = 0.0138889 k( 53) = ( -0.5000000 -0.3003571 0.2418751), wk = 0.0277778 k( 54) = ( -0.5000000 -0.3003571 -0.4837503), wk = 0.0138889 k( 55) = ( -0.5000000 -0.0532023 0.0000000), wk = 0.0138889 k( 56) = ( -0.5000000 -0.0532023 0.2418751), wk = 0.0277778 k( 57) = ( -0.5000000 -0.0532023 -0.4837503), wk = 0.0138889 k( 58) = ( -0.5000000 -1.2889761 0.0000000), wk = 0.0069444 k( 59) = ( -0.5000000 -1.2889761 0.2418751), wk = 0.0138889 k( 60) = ( -0.5000000 -1.2889761 -0.4837503), wk = 0.0069444 cryst. coord. k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0069444 k( 2) = ( 0.0000000 0.0000000 0.2500000), wk = 0.0138889 k( 3) = ( 0.0000000 0.0000000 -0.5000000), wk = 0.0069444 k( 4) = ( 0.0000000 0.1666667 -0.0000000), wk = 0.0138889 k( 5) = ( 0.0000000 0.1666667 0.2500000), wk = 0.0277778 k( 6) = ( 0.0000000 0.1666667 -0.5000000), wk = 0.0138889 k( 7) = ( 0.0000000 0.3333333 -0.0000000), wk = 0.0138889 k( 8) = ( 0.0000000 0.3333333 0.2500000), wk = 0.0277778 k( 9) = ( 0.0000000 0.3333333 -0.5000000), wk = 0.0138889 k( 10) = ( 0.0000000 -0.5000000 -0.0000000), wk = 0.0069444 k( 11) = ( 0.0000000 -0.5000000 0.2500000), wk = 0.0138889 k( 12) = ( 0.0000000 -0.5000000 -0.5000000), wk = 0.0069444 k( 13) = ( 0.1666667 -0.0000000 -0.0000000), wk = 0.0138889 k( 14) = ( 0.1666667 -0.0000000 0.2500000), wk = 0.0277778 k( 15) = ( 0.1666667 -0.0000000 -0.5000000), wk = 0.0138889 k( 16) = ( 0.1666667 0.1666667 -0.0000000), wk = 0.0138889 k( 17) = ( 0.1666667 0.1666667 0.2500000), wk = 0.0277778 k( 18) = ( 0.1666667 0.1666667 -0.5000000), wk = 0.0138889 k( 19) = ( 0.1666667 0.3333333 0.0000000), wk = 0.0138889 k( 20) = ( 0.1666667 0.3333333 0.2500000), wk = 0.0277778 k( 21) = ( 0.1666667 0.3333333 -0.5000000), wk = 0.0138889 k( 22) = ( 0.1666667 -0.5000000 0.0000000), wk = 0.0138889 k( 23) = ( 0.1666667 -0.5000000 0.2500000), wk = 0.0277778 k( 24) = ( 0.1666667 -0.5000000 -0.5000000), wk = 0.0138889 k( 25) = ( 0.1666667 -0.3333333 -0.0000000), wk = 0.0138889 k( 26) = ( 0.1666667 -0.3333333 0.2500000), wk = 0.0277778 k( 27) = ( 0.1666667 -0.3333333 -0.5000000), wk = 0.0138889 k( 28) = ( 0.1666667 -0.1666667 -0.0000000), wk = 0.0138889 k( 29) = ( 0.1666667 -0.1666667 0.2500000), wk = 0.0277778 k( 30) = ( 0.1666667 -0.1666667 -0.5000000), wk = 0.0138889 k( 31) = ( 0.3333333 -0.0000000 -0.0000000), wk = 0.0138889 k( 32) = ( 0.3333333 -0.0000000 0.2500000), wk = 0.0277778 k( 33) = ( 0.3333333 -0.0000000 -0.5000000), wk = 0.0138889 k( 34) = ( 0.3333333 0.1666667 -0.0000000), wk = 0.0138889 k( 35) = ( 0.3333333 0.1666667 0.2500000), wk = 0.0277778 k( 36) = ( 0.3333333 0.1666667 -0.5000000), wk = 0.0138889 k( 37) = ( 0.3333333 0.3333333 -0.0000000), wk = 0.0138889 k( 38) = ( 0.3333333 0.3333333 0.2500000), wk = 0.0277778 k( 39) = ( 0.3333333 0.3333333 -0.5000000), wk = 0.0138889 k( 40) = ( 0.3333333 -0.5000000 0.0000000), wk = 0.0138889 k( 41) = ( 0.3333333 -0.5000000 0.2500000), wk = 0.0277778 k( 42) = ( 0.3333333 -0.5000000 -0.5000000), wk = 0.0138889 k( 43) = ( 0.3333333 -0.3333333 0.0000000), wk = 0.0138889 k( 44) = ( 0.3333333 -0.3333333 0.2500000), wk = 0.0277778 k( 45) = ( 0.3333333 -0.3333333 -0.5000000), wk = 0.0138889 k( 46) = ( 0.3333333 -0.1666667 -0.0000000), wk = 0.0138889 k( 47) = ( 0.3333333 -0.1666667 0.2500000), wk = 0.0277778 k( 48) = ( 0.3333333 -0.1666667 -0.5000000), wk = 0.0138889 k( 49) = ( -0.5000000 0.0000000 0.0000000), wk = 0.0069444 k( 50) = ( -0.5000000 0.0000000 0.2500000), wk = 0.0138889 k( 51) = ( -0.5000000 0.0000000 -0.5000000), wk = 0.0069444 k( 52) = ( -0.5000000 0.1666667 0.0000000), wk = 0.0138889 k( 53) = ( -0.5000000 0.1666667 0.2500000), wk = 0.0277778 k( 54) = ( -0.5000000 0.1666667 -0.5000000), wk = 0.0138889 k( 55) = ( -0.5000000 0.3333333 0.0000000), wk = 0.0138889 k( 56) = ( -0.5000000 0.3333333 0.2500000), wk = 0.0277778 k( 57) = ( -0.5000000 0.3333333 -0.5000000), wk = 0.0138889 k( 58) = ( -0.5000000 -0.5000000 -0.0000000), wk = 0.0069444 k( 59) = ( -0.5000000 -0.5000000 0.2500000), wk = 0.0138889 k( 60) = ( -0.5000000 -0.5000000 -0.5000000), wk = 0.0069444 Dense grid: 55421 G-vectors FFT dimensions: ( 54, 54, 60) Smooth grid: 31187 G-vectors FFT dimensions: ( 45, 45, 45) Largest allocated arrays est. size (Mb) dimensions Kohn-Sham Wavefunctions 0.16 Mb ( 236, 44) NL pseudopotentials 0.37 Mb ( 118, 204) Each V/rho on FFT grid 0.09 Mb ( 5832) Each G-vector array 0.01 Mb ( 1540) G-vector shells 0.01 Mb ( 766) Largest temporary arrays est. size (Mb) dimensions Auxiliary wavefunctions 0.63 Mb ( 236, 176) Each subspace H/S matrix 0.03 Mb ( 44, 44) Each matrix 0.27 Mb ( 204, 2, 44) Arrays for rho mixing 0.71 Mb ( 5832, 8) Check: negative/imaginary core charge= -0.000002 0.000000 Initial potential from superposition of free atoms starting charge 35.98623, renormalised to 36.00000 Starting wfc are 84 randomized atomic wfcs total cpu time spent up to now is 6.7 secs per-process dynamical memory: 46.8 Mb Self-consistent Calculation iteration # 1 ecut= 44.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.00E-02, avg # of iterations = 2.9 Threshold (ethr) on eigenvalues was too large: Diagonalizing with lowered threshold Davidson diagonalization with overlap ethr = 2.22E-04, avg # of iterations = 4.1 total cpu time spent up to now is 20.1 secs total energy = -200.19042394 Ry Harris-Foulkes estimate = -200.23580917 Ry estimated scf accuracy < 0.08455613 Ry iteration # 2 ecut= 44.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.35E-04, avg # of iterations = 3.3 total cpu time spent up to now is 27.3 secs total energy = -200.20159740 Ry Harris-Foulkes estimate = -200.22786928 Ry estimated scf accuracy < 0.04852483 Ry iteration # 3 ecut= 44.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.35E-04, avg # of iterations = 3.0 total cpu time spent up to now is 34.2 secs total energy = -200.21312038 Ry Harris-Foulkes estimate = -200.21582025 Ry estimated scf accuracy < 0.00587861 Ry iteration # 4 ecut= 44.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.63E-05, avg # of iterations = 4.2 total cpu time spent up to now is 41.6 secs total energy = -200.21443866 Ry Harris-Foulkes estimate = -200.21494431 Ry estimated scf accuracy < 0.00112182 Ry iteration # 5 ecut= 44.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.12E-06, avg # of iterations = 3.2 total cpu time spent up to now is 48.3 secs total energy = -200.21466828 Ry Harris-Foulkes estimate = -200.21467099 Ry estimated scf accuracy < 0.00000874 Ry iteration # 6 ecut= 44.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.43E-08, avg # of iterations = 4.1 total cpu time spent up to now is 56.8 secs total energy = -200.21467428 Ry Harris-Foulkes estimate = -200.21467450 Ry estimated scf accuracy < 0.00000056 Ry iteration # 7 ecut= 44.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.55E-09, avg # of iterations = 2.3 total cpu time spent up to now is 63.6 secs total energy = -200.21467441 Ry Harris-Foulkes estimate = -200.21467441 Ry estimated scf accuracy < 0.00000002 Ry iteration # 8 ecut= 44.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 4.83E-11, avg # of iterations = 3.5 total cpu time spent up to now is 71.2 secs End of self-consistent calculation k = 0.0000 0.0000 0.0000 ( 3893 PWs) bands (ev): -32.1321 -32.1321 -32.0969 -32.0969 -13.2172 -13.2172 -13.0975 -13.0975 -11.8558 -11.8558 -11.7435 -11.7435 -11.7188 -11.7188 -11.5832 -11.5832 -0.4609 -0.4609 2.1058 2.1058 4.9474 4.9474 6.6881 6.6881 7.3263 7.3263 7.6175 7.6175 8.2454 8.2454 8.3189 8.3189 8.8185 8.8185 9.3393 9.3393 10.9308 10.9308 11.2510 11.2510 11.9411 11.9411 12.1970 12.1970 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.0000 0.2419 ( 3875 PWs) bands (ev): -32.1269 -32.1269 -32.1020 -32.1020 -13.2003 -13.2003 -13.1156 -13.1156 -11.8335 -11.8335 -11.7545 -11.7545 -11.7069 -11.7069 -11.6115 -11.6115 -0.1857 -0.1857 1.5386 1.5386 5.4118 5.4118 6.9659 6.9659 7.4173 7.4173 7.4800 7.4800 8.0205 8.0205 8.3113 8.3113 8.7603 8.7603 9.4505 9.4505 10.7750 10.7750 11.5566 11.5566 11.6074 11.6074 12.1618 12.3848 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.0000-0.4838 ( 3882 PWs) bands (ev): -32.1145 -32.1145 -32.1145 -32.1145 -13.1585 -13.1585 -13.1585 -13.1585 -11.7876 -11.7876 -11.7876 -11.7876 -11.6681 -11.6681 -11.6681 -11.6681 0.5627 0.5627 0.5627 0.5627 6.3281 6.3281 6.3281 6.3281 7.6766 7.6766 7.6766 7.6766 7.9668 7.9668 7.9668 7.9668 9.1349 9.1349 9.1349 9.1349 11.1734 11.1734 11.1734 11.1734 11.5637 11.5637 11.5637 11.5638 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.2472-0.0000 ( 3893 PWs) bands (ev): -32.1282 -32.1282 -32.0978 -32.0978 -13.2150 -13.2150 -13.1120 -13.1120 -11.8432 -11.8432 -11.7604 -11.7604 -11.7265 -11.7265 -11.6122 -11.6122 -0.1641 -0.1641 2.3087 2.3087 5.1253 5.1253 5.5265 5.5265 6.8039 6.8039 7.4238 7.4238 8.1839 8.1839 8.4990 8.4990 9.2620 9.2620 9.8791 9.8791 10.4273 10.4273 10.7311 10.7311 12.0906 12.0906 12.1513 12.1513 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.2472 0.2419 ( 3887 PWs) bands (ev): -32.1238 -32.1238 -32.1022 -32.1022 -13.2012 -13.2012 -13.1282 -13.1282 -11.8346 -11.8346 -11.7576 -11.7576 -11.7241 -11.7241 -11.6283 -11.6283 0.1034 0.1034 1.7789 1.7789 5.3947 5.3947 5.7080 5.7080 7.2379 7.2379 7.3786 7.3786 7.7574 7.7574 8.3748 8.3748 8.7603 8.7603 10.0192 10.0192 10.8481 10.8481 11.3461 11.3461 11.7441 11.7441 12.3850 12.3850 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 0.9095 0.9095 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.2472-0.4838 ( 3896 PWs) bands (ev): -32.1130 -32.1130 -32.1130 -32.1130 -13.1680 -13.1680 -13.1638 -13.1638 -11.8223 -11.8223 -11.7683 -11.7683 -11.7030 -11.7030 -11.6533 -11.6533 0.8331 0.8331 0.8336 0.8336 5.8770 5.8770 5.8789 5.8789 7.0712 7.0712 7.0749 7.0749 8.0368 8.0368 8.0605 8.0605 9.1775 9.1775 9.2032 9.2032 11.4576 11.4576 11.4598 11.4598 12.3302 12.3302 12.3604 12.3604 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.4943-0.0000 ( 3902 PWs) bands (ev): -32.1188 -32.1188 -32.1012 -32.1012 -13.2059 -13.2059 -13.1472 -13.1472 -11.8137 -11.8137 -11.7874 -11.7874 -11.7452 -11.7452 -11.6741 -11.6741 0.6464 0.6464 2.7961 2.7961 3.7715 3.7715 5.6715 5.6715 6.2130 6.2130 7.2211 7.2211 8.0133 8.0133 8.1618 8.1618 8.8990 8.8990 9.0853 9.0853 10.1024 10.1024 10.8584 10.8584 12.2396 12.2396 12.8300 12.8300 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0217 0.0217 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.4943 0.2419 ( 3906 PWs) bands (ev): -32.1162 -32.1162 -32.1038 -32.1038 -13.1999 -13.1999 -13.1582 -13.1582 -11.8411 -11.8411 -11.7790 -11.7790 -11.7360 -11.7360 -11.6614 -11.6614 0.8942 0.8942 2.3999 2.3999 3.9866 3.9866 5.1993 5.1993 6.3453 6.3453 7.4510 7.4510 8.0705 8.0705 8.2371 8.2371 8.5994 8.5994 9.3847 9.3847 10.3184 10.3184 11.2321 11.2321 11.7509 11.7509 12.7816 12.7818 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.4943-0.4838 ( 3898 PWs) bands (ev): -32.1100 -32.1100 -32.1100 -32.1100 -13.1836 -13.1836 -13.1794 -13.1794 -11.8485 -11.8485 -11.8046 -11.8046 -11.7006 -11.7006 -11.6610 -11.6610 1.5685 1.5685 1.5693 1.5693 4.5600 4.5600 4.5604 4.5604 6.7894 6.7894 6.7951 6.7951 8.3689 8.3689 8.3763 8.3763 8.8086 8.8086 8.8191 8.8191 11.7280 11.7280 11.7428 11.7428 11.9031 11.9031 11.9209 11.9209 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000-0.7415 0.0000 ( 3920 PWs) bands (ev): -32.1088 -32.1088 -32.1084 -32.1084 -13.1859 -13.1859 -13.1812 -13.1812 -11.7999 -11.7999 -11.7968 -11.7968 -11.7358 -11.7358 -11.7250 -11.7250 1.4460 1.4460 2.6576 2.6576 3.1472 3.1472 5.7185 5.7185 6.3735 6.3735 7.0407 7.0407 7.4741 7.4741 8.0738 8.0738 8.2915 8.2915 9.0621 9.0621 9.8820 9.8820 10.9565 10.9565 12.4637 12.4637 13.4523 13.4523 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000-0.7415 0.2419 ( 3920 PWs) bands (ev): -32.1087 -32.1087 -32.1084 -32.1084 -13.1885 -13.1885 -13.1848 -13.1848 -11.8432 -11.8432 -11.8032 -11.8032 -11.7224 -11.7224 -11.6834 -11.6834 1.6712 1.6712 2.7963 2.7963 3.0120 3.0120 4.7349 4.7349 6.2860 6.2860 7.4972 7.4972 7.6305 7.6305 8.5500 8.5500 8.5671 8.5671 9.0778 9.0778 9.6616 9.6616 11.2100 11.2100 12.5666 12.5666 12.7343 12.7343 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000-0.7415-0.4838 ( 3904 PWs) bands (ev): -32.1085 -32.1085 -32.1085 -32.1085 -13.1897 -13.1897 -13.1897 -13.1897 -11.8443 -11.8443 -11.8443 -11.8443 -11.6791 -11.6791 -11.6791 -11.6791 2.2550 2.2550 2.2550 2.2550 3.6285 3.6285 3.6285 3.6285 6.8298 6.8298 6.8298 6.8298 8.0658 8.0658 8.0658 8.0658 9.0359 9.0359 9.0359 9.0359 11.1135 11.1135 11.1135 11.1135 12.1026 12.1026 12.1026 12.1026 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1667 0.1825-0.0000 ( 3893 PWs) bands (ev): -32.1282 -32.1282 -32.0978 -32.0978 -13.2150 -13.2150 -13.1120 -13.1120 -11.8432 -11.8432 -11.7604 -11.7604 -11.7265 -11.7265 -11.6122 -11.6122 -0.1641 -0.1641 2.3087 2.3087 5.1253 5.1253 5.5265 5.5265 6.8039 6.8039 7.4238 7.4238 8.1839 8.1839 8.4990 8.4990 9.2620 9.2620 9.8791 9.8791 10.4273 10.4273 10.7311 10.7311 12.0906 12.0906 12.1513 12.1513 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1667 0.1825 0.2419 ( 3887 PWs) bands (ev): -32.1238 -32.1238 -32.1022 -32.1022 -13.2012 -13.2012 -13.1282 -13.1282 -11.8346 -11.8346 -11.7576 -11.7576 -11.7241 -11.7241 -11.6283 -11.6283 0.1034 0.1034 1.7789 1.7789 5.3947 5.3947 5.7080 5.7080 7.2379 7.2379 7.3786 7.3786 7.7574 7.7574 8.3748 8.3748 8.7603 8.7603 10.0192 10.0192 10.8481 10.8481 11.3461 11.3461 11.7441 11.7441 12.3850 12.3850 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 0.9095 0.9095 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1667 0.1825-0.4838 ( 3896 PWs) bands (ev): -32.1130 -32.1130 -32.1130 -32.1130 -13.1680 -13.1680 -13.1638 -13.1638 -11.8223 -11.8223 -11.7683 -11.7683 -11.7030 -11.7030 -11.6533 -11.6533 0.8331 0.8331 0.8336 0.8336 5.8770 5.8770 5.8789 5.8789 7.0712 7.0712 7.0749 7.0749 8.0368 8.0368 8.0605 8.0605 9.1775 9.1775 9.2032 9.2032 11.4576 11.4576 11.4598 11.4598 12.3302 12.3302 12.3604 12.3604 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1667 0.4297-0.0000 ( 3912 PWs) bands (ev): -32.1190 -32.1190 -32.1012 -32.1012 -13.2067 -13.2067 -13.1453 -13.1453 -11.8142 -11.8142 -11.7876 -11.7876 -11.7423 -11.7423 -11.6733 -11.6733 0.5523 0.5523 2.8134 2.8134 3.7662 3.7662 5.7200 5.7200 6.1082 6.1082 7.3796 7.3796 8.2106 8.2106 8.2189 8.2189 8.9793 8.9793 9.2282 9.2282 9.8455 9.8455 11.2783 11.2783 11.9906 11.9906 12.5846 12.5846 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1667 0.4297 0.2419 ( 3914 PWs) bands (ev): -32.1163 -32.1163 -32.1038 -32.1038 -13.2002 -13.2002 -13.1567 -13.1567 -11.8402 -11.8402 -11.7777 -11.7777 -11.7359 -11.7359 -11.6609 -11.6609 0.8070 0.8070 2.3761 2.3761 3.9763 3.9763 5.1650 5.1650 6.5486 6.5486 7.5908 7.5908 8.0784 8.0784 8.4843 8.4843 8.6642 8.6642 9.1575 9.1575 10.3258 10.3258 11.1191 11.1191 11.6832 11.6832 12.8420 12.8422 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1667 0.4297-0.4838 ( 3910 PWs) bands (ev): -32.1100 -32.1100 -32.1100 -32.1100 -13.1827 -13.1827 -13.1791 -13.1791 -11.8453 -11.8453 -11.8059 -11.8059 -11.6982 -11.6982 -11.6625 -11.6625 1.5016 1.5016 1.5047 1.5047 4.5227 4.5227 4.5250 4.5250 7.1992 7.1992 7.2197 7.2197 8.2710 8.2710 8.2800 8.2800 8.6188 8.6188 8.6488 8.6488 11.5254 11.5254 11.5260 11.5260 12.4828 12.4828 12.4936 12.4936 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1667 0.6768-0.0000 ( 3924 PWs) bands (ev): -32.1088 -32.1088 -32.1084 -32.1084 -13.1860 -13.1860 -13.1811 -13.1811 -11.8007 -11.8007 -11.7960 -11.7960 -11.7346 -11.7346 -11.7262 -11.7262 1.4452 1.4452 2.6733 2.6733 3.1410 3.1410 5.6430 5.6430 6.3730 6.3730 7.0429 7.0429 7.4785 7.4785 7.9399 7.9399 8.6897 8.6897 8.9983 8.9983 10.0211 10.0211 10.7989 10.7989 12.2640 12.2640 13.1846 13.1846 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.8972 0.8972 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1667 0.6768 0.2419 ( 3908 PWs) bands (ev): -32.1087 -32.1087 -32.1084 -32.1084 -13.1886 -13.1886 -13.1846 -13.1846 -11.8434 -11.8434 -11.8028 -11.8028 -11.7226 -11.7226 -11.6833 -11.6833 1.6731 1.6731 2.8530 2.8530 2.9610 2.9610 4.6813 4.6813 6.2934 6.2934 7.5310 7.5310 7.6570 7.6570 8.4467 8.4467 8.7646 8.7646 9.2318 9.2318 9.5039 9.5039 11.2280 11.2280 12.0146 12.0146 12.7116 12.7116 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1667 0.6768-0.4838 ( 3910 PWs) bands (ev): -32.1085 -32.1085 -32.1085 -32.1085 -13.1903 -13.1903 -13.1892 -13.1892 -11.8483 -11.8483 -11.8402 -11.8402 -11.6826 -11.6826 -11.6758 -11.6758 2.2613 2.2613 2.2729 2.2729 3.5937 3.5937 3.6058 3.6058 6.8171 6.8171 6.8370 6.8370 8.2179 8.2179 8.2446 8.2446 8.9144 8.9144 8.9190 8.9190 11.0611 11.0611 11.0742 11.0742 12.0608 12.0608 12.0754 12.0754 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1667-0.5590 0.0000 ( 3923 PWs) bands (ev): -32.1186 -32.1186 -32.1014 -32.1014 -13.2042 -13.2042 -13.1513 -13.1513 -11.8128 -11.8128 -11.7864 -11.7864 -11.7512 -11.7512 -11.6757 -11.6757 0.8608 0.8608 2.7466 2.7466 3.7628 3.7628 5.5785 5.5785 6.4580 6.4580 6.9031 6.9031 7.4854 7.4854 8.0902 8.0902 8.7415 8.7415 9.2183 9.2183 10.5352 10.5352 10.6944 10.6944 12.4966 12.4966 12.7185 12.7185 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1667-0.5590 0.2419 ( 3909 PWs) bands (ev): -32.1161 -32.1161 -32.1039 -32.1039 -13.1991 -13.1991 -13.1614 -13.1614 -11.8430 -11.8430 -11.7812 -11.7812 -11.7363 -11.7363 -11.6625 -11.6625 1.0916 1.0916 2.4457 2.4457 3.9899 3.9899 5.2383 5.2383 5.9590 5.9590 7.0492 7.0492 7.9182 7.9182 8.4556 8.4556 8.5415 8.5415 9.5141 9.5141 10.3066 10.3066 11.2085 11.2085 12.1192 12.1192 12.6643 12.6643 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1667-0.5590-0.4838 ( 3902 PWs) bands (ev): -32.1100 -32.1100 -32.1100 -32.1100 -13.1853 -13.1853 -13.1801 -13.1801 -11.8546 -11.8546 -11.8018 -11.8018 -11.7054 -11.7054 -11.6581 -11.6581 1.7131 1.7131 1.7178 1.7178 4.6225 4.6225 4.6281 4.6281 6.1467 6.1467 6.1503 6.1503 8.6620 8.6620 8.6710 8.6710 9.0409 9.0409 9.0437 9.0437 10.9601 10.9601 10.9775 10.9775 12.1167 12.1167 12.1374 12.1374 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1667-0.3118 0.0000 ( 3902 PWs) bands (ev): -32.1280 -32.1280 -32.0979 -32.0979 -13.2138 -13.2138 -13.1169 -13.1169 -11.8408 -11.8408 -11.7615 -11.7615 -11.7353 -11.7353 -11.6135 -11.6135 0.0723 0.0723 2.3051 2.3051 5.0052 5.0052 5.4822 5.4822 6.1865 6.1865 7.5032 7.5032 8.2898 8.2898 8.4991 8.4991 9.2626 9.2626 9.7228 9.7228 10.7410 10.7410 11.2211 11.2211 11.9771 11.9771 12.2942 12.2942 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1667-0.3118 0.2419 ( 3911 PWs) bands (ev): -32.1236 -32.1236 -32.1023 -32.1023 -13.2010 -13.2010 -13.1323 -13.1323 -11.8355 -11.8355 -11.7634 -11.7634 -11.7256 -11.7256 -11.6284 -11.6284 0.3239 0.3239 1.8767 1.8767 4.9284 4.9284 5.6477 5.6477 6.8869 6.8869 7.4029 7.4029 7.6386 7.6386 8.5666 8.5666 9.0438 9.0438 10.0343 10.0343 10.9121 10.9121 11.5666 11.5666 11.8878 11.8878 12.3071 12.3071 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 0.7677 0.7677 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1667-0.3118-0.4838 ( 3902 PWs) bands (ev): -32.1129 -32.1129 -32.1129 -32.1129 -13.1702 -13.1702 -13.1655 -13.1655 -11.8287 -11.8287 -11.7715 -11.7715 -11.7033 -11.7033 -11.6511 -11.6511 1.0107 1.0107 1.0116 1.0116 5.4791 5.4791 5.4814 5.4814 6.7965 6.7965 6.8022 6.8022 8.5041 8.5041 8.5126 8.5126 9.3426 9.3426 9.3470 9.3470 11.4038 11.4038 11.4073 11.4073 11.9061 11.9061 11.9072 11.9072 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1667-0.0647-0.0000 ( 3891 PWs) bands (ev): -32.1319 -32.1319 -32.0970 -32.0970 -13.2166 -13.2166 -13.1007 -13.1007 -11.8545 -11.8545 -11.7442 -11.7442 -11.7245 -11.7245 -11.5841 -11.5841 -0.3218 -0.3218 2.1258 2.1258 4.8681 4.8681 6.0592 6.0592 7.3491 7.3491 7.4539 7.4539 8.3594 8.3594 8.4638 8.4638 9.4517 9.4517 9.7283 9.7283 10.9468 10.9468 11.1981 11.1981 11.3451 11.3451 12.7324 12.7325 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1667-0.0647 0.2419 ( 3894 PWs) bands (ev): -32.1268 -32.1268 -32.1021 -32.1021 -13.2003 -13.2003 -13.1182 -13.1182 -11.8337 -11.8337 -11.7586 -11.7586 -11.7084 -11.7084 -11.6112 -11.6112 -0.0552 -0.0552 1.6088 1.6088 5.0427 5.0427 6.4808 6.4808 7.3325 7.3325 7.6052 7.6052 8.2440 8.2440 8.7058 8.7058 8.8568 8.8568 9.6910 9.6910 11.1391 11.1391 11.2430 11.2430 11.4563 11.4563 12.0147 12.0147 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1667-0.0647-0.4838 ( 3898 PWs) bands (ev): -32.1144 -32.1144 -32.1144 -32.1144 -13.1599 -13.1599 -13.1599 -13.1599 -11.7913 -11.7913 -11.7913 -11.7913 -11.6669 -11.6669 -11.6669 -11.6669 0.6711 0.6711 0.6711 0.6711 5.7779 5.7779 5.7779 5.7779 8.0717 8.0717 8.0717 8.0717 8.0864 8.0864 8.0864 8.0864 9.3240 9.3240 9.3240 9.3240 10.7214 10.7214 10.7214 10.7214 11.9718 11.9718 11.9719 11.9722 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3333 0.3650-0.0000 ( 3902 PWs) bands (ev): -32.1188 -32.1188 -32.1012 -32.1012 -13.2059 -13.2059 -13.1472 -13.1472 -11.8137 -11.8137 -11.7874 -11.7874 -11.7452 -11.7452 -11.6741 -11.6741 0.6464 0.6464 2.7961 2.7961 3.7715 3.7715 5.6715 5.6715 6.2130 6.2130 7.2211 7.2211 8.0133 8.0133 8.1618 8.1618 8.8990 8.8990 9.0853 9.0853 10.1024 10.1024 10.8584 10.8584 12.2396 12.2396 12.8300 12.8300 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0217 0.0217 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3333 0.3650 0.2419 ( 3906 PWs) bands (ev): -32.1162 -32.1162 -32.1038 -32.1038 -13.1999 -13.1999 -13.1582 -13.1582 -11.8411 -11.8411 -11.7790 -11.7790 -11.7360 -11.7360 -11.6614 -11.6614 0.8942 0.8942 2.3999 2.3999 3.9866 3.9866 5.1993 5.1993 6.3453 6.3453 7.4510 7.4510 8.0705 8.0705 8.2371 8.2371 8.5994 8.5994 9.3847 9.3847 10.3184 10.3184 11.2321 11.2321 11.7509 11.7509 12.7816 12.7816 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3333 0.3650-0.4838 ( 3898 PWs) bands (ev): -32.1100 -32.1100 -32.1100 -32.1100 -13.1836 -13.1836 -13.1794 -13.1794 -11.8485 -11.8485 -11.8046 -11.8046 -11.7006 -11.7006 -11.6610 -11.6610 1.5685 1.5685 1.5693 1.5693 4.5600 4.5600 4.5604 4.5604 6.7894 6.7894 6.7951 6.7951 8.3689 8.3689 8.3763 8.3763 8.8086 8.8086 8.8191 8.8191 11.7280 11.7280 11.7428 11.7428 11.9031 11.9031 11.9209 11.9209 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3333 0.6122-0.0000 ( 3924 PWs) bands (ev): -32.1088 -32.1088 -32.1084 -32.1084 -13.1860 -13.1860 -13.1811 -13.1811 -11.8007 -11.8007 -11.7960 -11.7960 -11.7346 -11.7346 -11.7262 -11.7262 1.4452 1.4452 2.6733 2.6733 3.1410 3.1410 5.6430 5.6430 6.3730 6.3730 7.0429 7.0429 7.4785 7.4785 7.9399 7.9399 8.6897 8.6897 8.9983 8.9983 10.0211 10.0211 10.7989 10.7989 12.2640 12.2640 13.1846 13.1846 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.8972 0.8972 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3333 0.6122 0.2419 ( 3908 PWs) bands (ev): -32.1087 -32.1087 -32.1084 -32.1084 -13.1886 -13.1886 -13.1846 -13.1846 -11.8434 -11.8434 -11.8028 -11.8028 -11.7226 -11.7226 -11.6833 -11.6833 1.6731 1.6731 2.8530 2.8530 2.9610 2.9610 4.6813 4.6813 6.2934 6.2934 7.5310 7.5310 7.6570 7.6570 8.4467 8.4467 8.7646 8.7646 9.2318 9.2318 9.5039 9.5039 11.2280 11.2280 12.0146 12.0146 12.7116 12.7116 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3333 0.6122-0.4838 ( 3910 PWs) bands (ev): -32.1085 -32.1085 -32.1085 -32.1085 -13.1903 -13.1903 -13.1892 -13.1892 -11.8483 -11.8483 -11.8402 -11.8402 -11.6826 -11.6826 -11.6758 -11.6758 2.2613 2.2613 2.2729 2.2729 3.5937 3.5937 3.6058 3.6058 6.8171 6.8171 6.8370 6.8370 8.2179 8.2179 8.2446 8.2446 8.9144 8.9144 8.9190 8.9190 11.0611 11.0611 11.0742 11.0742 12.0608 12.0608 12.0754 12.0754 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3333 0.8593-0.0000 ( 3938 PWs) bands (ev): -32.1185 -32.1185 -32.1015 -32.1015 -13.2033 -13.2033 -13.1534 -13.1534 -11.8125 -11.8125 -11.7855 -11.7855 -11.7544 -11.7544 -11.6766 -11.6766 0.9864 0.9864 2.7058 2.7058 3.7528 3.7528 5.5339 5.5339 6.5603 6.5603 6.8281 6.8281 7.1777 7.1777 8.0701 8.0701 8.6634 8.6634 9.4131 9.4131 10.4552 10.4552 11.0833 11.0833 12.0977 12.0977 12.7473 12.8433 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3333 0.8593 0.2419 ( 3927 PWs) bands (ev): -32.1160 -32.1160 -32.1040 -32.1040 -13.1986 -13.1986 -13.1631 -13.1631 -11.8440 -11.8440 -11.7821 -11.7821 -11.7366 -11.7366 -11.6631 -11.6631 1.2062 1.2062 2.4638 2.4638 3.9852 3.9852 5.2139 5.2139 5.8062 5.8062 6.8487 6.8487 7.8999 7.8999 8.4462 8.4462 8.7263 8.7263 9.6339 9.6339 10.0773 10.0773 11.3379 11.3379 12.3917 12.3917 12.4124 12.4125 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.1231 0.1231 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3333 0.8593-0.4838 ( 3892 PWs) bands (ev): -32.1099 -32.1099 -32.1099 -32.1099 -13.1862 -13.1862 -13.1804 -13.1804 -11.8577 -11.8577 -11.8003 -11.8003 -11.7079 -11.7079 -11.6568 -11.6568 1.7942 1.7942 1.8022 1.8022 4.6456 4.6456 4.6566 4.6566 5.8709 5.8709 5.8747 5.8747 8.9104 8.9104 8.9152 8.9152 9.1166 9.1166 9.1183 9.1183 10.5752 10.5752 10.5924 10.5924 11.9889 11.9889 12.0052 12.0052 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3333-0.3765 0.0000 ( 3913 PWs) bands (ev): -32.1277 -32.1277 -32.0980 -32.0980 -13.2125 -13.2125 -13.1220 -13.1220 -11.8381 -11.8381 -11.7624 -11.7624 -11.7446 -11.7446 -11.6148 -11.6148 0.3677 0.3677 2.2152 2.2152 4.8949 4.8949 5.4482 5.4482 5.9854 5.9854 7.0306 7.0306 8.2412 8.2412 8.5013 8.5013 9.5678 9.5678 10.0266 10.0266 10.8196 10.8196 11.2192 11.2192 11.9100 11.9100 12.0350 12.0350 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 0.8538 0.8538 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3333-0.3765 0.2419 ( 3908 PWs) bands (ev): -32.1234 -32.1234 -32.1024 -32.1024 -13.2006 -13.2006 -13.1364 -13.1364 -11.8364 -11.8364 -11.7696 -11.7696 -11.7266 -11.7266 -11.6285 -11.6285 0.5940 0.5940 1.9474 1.9474 4.5252 4.5252 5.5556 5.5556 6.5959 6.5959 7.3159 7.3159 7.6040 7.6040 8.5144 8.5144 9.7178 9.7178 10.2741 10.2741 10.7740 10.7740 11.0878 11.0878 11.7656 11.7656 12.0962 12.0963 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3333-0.3765-0.4838 ( 3912 PWs) bands (ev): -32.1129 -32.1129 -32.1129 -32.1129 -13.1725 -13.1725 -13.1672 -13.1672 -11.8348 -11.8348 -11.7747 -11.7747 -11.7036 -11.7036 -11.6491 -11.6491 1.2144 1.2144 1.2172 1.2172 5.0507 5.0507 5.0513 5.0513 6.6899 6.6899 6.6952 6.6952 8.7160 8.7160 8.7189 8.7189 9.8081 9.8081 9.8206 9.8206 11.0186 11.0186 11.0241 11.0241 11.4228 11.4228 11.4393 11.4393 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3333-0.1293 0.0000 ( 3884 PWs) bands (ev): -32.1316 -32.1316 -32.0971 -32.0971 -13.2152 -13.2152 -13.1071 -13.1071 -11.8513 -11.8513 -11.7454 -11.7454 -11.7366 -11.7366 -11.5858 -11.5858 0.0115 0.0115 2.0831 2.0831 4.7229 4.7229 5.5776 5.5776 6.4975 6.4975 7.7687 7.7687 8.4288 8.4288 8.8798 8.8798 9.6704 9.6704 10.6132 10.6132 10.7956 10.7956 11.2173 11.2173 11.8239 11.8240 11.9052 11.9052 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3333-0.1293 0.2419 ( 3910 PWs) bands (ev): -32.1266 -32.1266 -32.1022 -32.1022 -13.2002 -13.2002 -13.1236 -13.1236 -11.8337 -11.8337 -11.7677 -11.7677 -11.7106 -11.7106 -11.6108 -11.6108 0.2533 0.2533 1.7311 1.7311 4.4404 4.4404 5.8713 5.8713 7.1723 7.1723 7.9159 7.9159 8.2176 8.2176 9.0473 9.0473 9.0862 9.0862 10.5403 10.5403 10.9029 10.9029 11.2990 11.2990 11.6230 11.6230 11.6704 11.6704 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3333-0.1293-0.4838 ( 3894 PWs) bands (ev): -32.1144 -32.1144 -32.1144 -32.1144 -13.1626 -13.1626 -13.1626 -13.1626 -11.7985 -11.7985 -11.7985 -11.7985 -11.6648 -11.6648 -11.6648 -11.6648 0.9161 0.9161 0.9161 0.9161 5.0370 5.0370 5.0370 5.0370 8.3063 8.3063 8.3063 8.3063 8.3559 8.3559 8.3559 8.3559 9.6196 9.6196 9.6196 9.6196 10.8099 10.8099 10.8099 10.8099 11.5731 11.5731 11.5731 11.5731 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3333 0.1179-0.0000 ( 3902 PWs) bands (ev): -32.1280 -32.1280 -32.0979 -32.0979 -13.2138 -13.2138 -13.1169 -13.1169 -11.8408 -11.8408 -11.7615 -11.7615 -11.7353 -11.7353 -11.6135 -11.6135 0.0723 0.0723 2.3051 2.3051 5.0052 5.0052 5.4822 5.4822 6.1865 6.1865 7.5032 7.5032 8.2898 8.2898 8.4991 8.4991 9.2626 9.2626 9.7228 9.7228 10.7410 10.7410 11.2211 11.2211 11.9771 11.9771 12.2942 12.2943 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3333 0.1179 0.2419 ( 3911 PWs) bands (ev): -32.1236 -32.1236 -32.1023 -32.1023 -13.2010 -13.2010 -13.1323 -13.1323 -11.8355 -11.8355 -11.7634 -11.7634 -11.7256 -11.7256 -11.6284 -11.6284 0.3239 0.3239 1.8767 1.8767 4.9284 4.9284 5.6477 5.6477 6.8869 6.8869 7.4029 7.4029 7.6386 7.6386 8.5666 8.5666 9.0438 9.0438 10.0343 10.0343 10.9121 10.9121 11.5666 11.5666 11.8878 11.8878 12.3074 12.3074 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 0.7677 0.7677 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3333 0.1179-0.4838 ( 3902 PWs) bands (ev): -32.1129 -32.1129 -32.1129 -32.1129 -13.1702 -13.1702 -13.1655 -13.1655 -11.8287 -11.8287 -11.7715 -11.7715 -11.7033 -11.7033 -11.6511 -11.6511 1.0107 1.0107 1.0116 1.0116 5.4791 5.4791 5.4814 5.4814 6.7965 6.7965 6.8022 6.8022 8.5041 8.5041 8.5126 8.5126 9.3426 9.3426 9.3470 9.3470 11.4038 11.4038 11.4073 11.4073 11.9061 11.9061 11.9072 11.9072 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.5000-0.5475 0.0000 ( 3920 PWs) bands (ev): -32.1088 -32.1088 -32.1084 -32.1084 -13.1859 -13.1859 -13.1812 -13.1812 -11.7999 -11.7999 -11.7968 -11.7968 -11.7358 -11.7358 -11.7250 -11.7250 1.4460 1.4460 2.6576 2.6576 3.1472 3.1472 5.7185 5.7185 6.3735 6.3735 7.0407 7.0407 7.4741 7.4741 8.0738 8.0738 8.2915 8.2915 9.0621 9.0621 9.8820 9.8820 10.9565 10.9565 12.4637 12.4637 13.4522 13.4524 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.5000-0.5475 0.2419 ( 3920 PWs) bands (ev): -32.1087 -32.1087 -32.1084 -32.1084 -13.1885 -13.1885 -13.1848 -13.1848 -11.8432 -11.8432 -11.8032 -11.8032 -11.7224 -11.7224 -11.6834 -11.6834 1.6712 1.6712 2.7963 2.7963 3.0120 3.0120 4.7349 4.7349 6.2860 6.2860 7.4972 7.4972 7.6305 7.6305 8.5500 8.5500 8.5671 8.5671 9.0778 9.0778 9.6616 9.6616 11.2100 11.2100 12.5666 12.5666 12.7343 12.7343 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.5000-0.5475-0.4838 ( 3904 PWs) bands (ev): -32.1085 -32.1085 -32.1085 -32.1085 -13.1897 -13.1897 -13.1897 -13.1897 -11.8443 -11.8443 -11.8443 -11.8443 -11.6791 -11.6791 -11.6791 -11.6791 2.2550 2.2550 2.2550 2.2550 3.6285 3.6285 3.6285 3.6285 6.8298 6.8298 6.8298 6.8298 8.0658 8.0658 8.0658 8.0658 9.0359 9.0359 9.0359 9.0359 11.1135 11.1135 11.1135 11.1135 12.1026 12.1026 12.1026 12.1026 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.5000-0.3004 0.0000 ( 3923 PWs) bands (ev): -32.1186 -32.1186 -32.1014 -32.1014 -13.2042 -13.2042 -13.1513 -13.1513 -11.8128 -11.8128 -11.7864 -11.7864 -11.7512 -11.7512 -11.6757 -11.6757 0.8608 0.8608 2.7466 2.7466 3.7628 3.7628 5.5785 5.5785 6.4580 6.4580 6.9031 6.9031 7.4854 7.4854 8.0902 8.0902 8.7415 8.7415 9.2183 9.2183 10.5352 10.5352 10.6944 10.6944 12.4966 12.4966 12.7185 12.7185 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.5000-0.3004 0.2419 ( 3909 PWs) bands (ev): -32.1161 -32.1161 -32.1039 -32.1039 -13.1991 -13.1991 -13.1614 -13.1614 -11.8430 -11.8430 -11.7812 -11.7812 -11.7363 -11.7363 -11.6625 -11.6625 1.0916 1.0916 2.4457 2.4457 3.9899 3.9899 5.2383 5.2383 5.9590 5.9590 7.0492 7.0492 7.9182 7.9182 8.4556 8.4556 8.5415 8.5415 9.5141 9.5141 10.3066 10.3066 11.2085 11.2085 12.1192 12.1192 12.6643 12.6643 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.5000-0.3004-0.4838 ( 3902 PWs) bands (ev): -32.1100 -32.1100 -32.1100 -32.1100 -13.1853 -13.1853 -13.1801 -13.1801 -11.8546 -11.8546 -11.8018 -11.8018 -11.7054 -11.7054 -11.6581 -11.6581 1.7131 1.7131 1.7178 1.7178 4.6225 4.6225 4.6281 4.6281 6.1467 6.1467 6.1503 6.1503 8.6620 8.6620 8.6710 8.6710 9.0409 9.0409 9.0437 9.0437 10.9601 10.9601 10.9775 10.9775 12.1167 12.1167 12.1374 12.1374 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.5000-0.0532 0.0000 ( 3913 PWs) bands (ev): -32.1277 -32.1277 -32.0980 -32.0980 -13.2125 -13.2125 -13.1220 -13.1220 -11.8381 -11.8381 -11.7624 -11.7624 -11.7446 -11.7446 -11.6148 -11.6148 0.3677 0.3677 2.2152 2.2152 4.8949 4.8949 5.4482 5.4482 5.9854 5.9854 7.0306 7.0306 8.2412 8.2412 8.5013 8.5013 9.5678 9.5678 10.0266 10.0266 10.8196 10.8196 11.2192 11.2192 11.9100 11.9100 12.0350 12.0350 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 0.8537 0.8537 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.5000-0.0532 0.2419 ( 3908 PWs) bands (ev): -32.1234 -32.1234 -32.1024 -32.1024 -13.2006 -13.2006 -13.1364 -13.1364 -11.8364 -11.8364 -11.7696 -11.7696 -11.7266 -11.7266 -11.6285 -11.6285 0.5940 0.5940 1.9474 1.9474 4.5252 4.5252 5.5556 5.5556 6.5959 6.5959 7.3159 7.3159 7.6040 7.6040 8.5144 8.5144 9.7178 9.7178 10.2741 10.2741 10.7740 10.7740 11.0878 11.0878 11.7656 11.7656 12.0962 12.0962 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.5000-0.0532-0.4838 ( 3912 PWs) bands (ev): -32.1129 -32.1129 -32.1129 -32.1129 -13.1725 -13.1725 -13.1672 -13.1672 -11.8348 -11.8348 -11.7747 -11.7747 -11.7036 -11.7036 -11.6491 -11.6491 1.2144 1.2144 1.2172 1.2172 5.0507 5.0507 5.0513 5.0513 6.6899 6.6899 6.6952 6.6952 8.7160 8.7160 8.7189 8.7189 9.8081 9.8081 9.8206 9.8206 11.0186 11.0186 11.0241 11.0241 11.4228 11.4228 11.4393 11.4393 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.5000-1.2890 0.0000 ( 3904 PWs) bands (ev): -32.1315 -32.1315 -32.0972 -32.0972 -13.2144 -13.2144 -13.1105 -13.1105 -11.8495 -11.8495 -11.7449 -11.7449 -11.7439 -11.7439 -11.5867 -11.5867 0.2252 0.2252 1.9890 1.9890 4.6558 4.6558 5.6841 5.6841 5.9145 5.9145 7.9788 7.9788 8.4551 8.4551 8.8078 8.8078 9.7211 9.7211 10.4936 10.4936 10.8859 10.8859 11.6489 11.6489 12.2875 12.2876 12.3361 12.3361 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.5000-1.2890 0.2419 ( 3898 PWs) bands (ev): -32.1264 -32.1264 -32.1022 -32.1022 -13.2000 -13.2000 -13.1264 -13.1264 -11.8335 -11.8335 -11.7727 -11.7727 -11.7114 -11.7114 -11.6107 -11.6107 0.4460 0.4460 1.7659 1.7659 4.1826 4.1826 5.6231 5.6231 7.0634 7.0634 8.1242 8.1242 8.1940 8.1940 9.1082 9.1082 9.1344 9.1344 10.4225 10.4225 11.2116 11.2116 11.4013 11.4013 11.6902 11.6902 12.0062 12.0062 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.5000-1.2890-0.4838 ( 3860 PWs) bands (ev): -32.1143 -32.1143 -32.1143 -32.1143 -13.1640 -13.1640 -13.1640 -13.1640 -11.8019 -11.8019 -11.8019 -11.8019 -11.6638 -11.6638 -11.6638 -11.6638 1.0580 1.0580 1.0580 1.0580 4.7159 4.7159 4.7159 4.7159 8.3269 8.3269 8.3269 8.3269 8.5287 8.5287 8.5287 8.5287 9.5740 9.5740 9.5740 9.5740 11.2255 11.2255 11.2255 11.2255 11.3076 11.3076 11.3076 11.3076 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 the Fermi energy is 10.0506 ev ! total energy = -200.21467441 Ry Harris-Foulkes estimate = -200.21467441 Ry estimated scf accuracy < 8.8E-10 Ry The total energy is the sum of the following terms: one-electron contribution = -31.55932021 Ry hartree contribution = 30.02791406 Ry xc contribution = -53.50930467 Ry ewald contribution = -145.17380156 Ry smearing contrib. (-TS) = -0.00016204 Ry convergence has been achieved in 8 iterations Writing output data file YAlSi.save init_run : 3.60s CPU 3.74s WALL ( 1 calls) electrons : 63.54s CPU 64.58s WALL ( 1 calls) Called by init_run: wfcinit : 3.23s CPU 3.31s WALL ( 1 calls) potinit : 0.03s CPU 0.03s WALL ( 1 calls) Called by electrons: c_bands : 52.52s CPU 53.39s WALL ( 9 calls) sum_band : 10.10s CPU 10.20s WALL ( 9 calls) v_of_rho : 0.03s CPU 0.04s WALL ( 9 calls) v_h : 0.00s CPU 0.00s WALL ( 9 calls) v_xc : 0.03s CPU 0.03s WALL ( 9 calls) newd : 0.93s CPU 0.95s WALL ( 9 calls) mix_rho : 0.01s CPU 0.02s WALL ( 9 calls) Called by c_bands: init_us_2 : 0.18s CPU 0.16s WALL ( 1140 calls) cegterg : 48.92s CPU 49.54s WALL ( 540 calls) Called by sum_band: sum_band:bec : 3.34s CPU 3.32s WALL ( 540 calls) addusdens : 0.57s CPU 0.58s WALL ( 9 calls) Called by *egterg: h_psi : 35.14s CPU 35.72s WALL ( 2439 calls) s_psi : 2.81s CPU 2.72s WALL ( 2439 calls) g_psi : 0.03s CPU 0.06s WALL ( 1839 calls) cdiaghg : 10.32s CPU 10.48s WALL ( 2319 calls) cegterg:over : 1.15s CPU 1.17s WALL ( 1839 calls) cegterg:upda : 1.09s CPU 1.08s WALL ( 1839 calls) cegterg:last : 0.38s CPU 0.35s WALL ( 540 calls) cdiaghg:chol : 0.70s CPU 0.63s WALL ( 2319 calls) cdiaghg:inve : 0.36s CPU 0.30s WALL ( 2319 calls) cdiaghg:para : 0.53s CPU 0.61s WALL ( 4638 calls) Called by h_psi: h_psi:vloc : 29.53s CPU 29.88s WALL ( 2439 calls) h_psi:vnl : 5.54s CPU 5.77s WALL ( 2439 calls) add_vuspsi : 3.08s CPU 3.17s WALL ( 2439 calls) General routines calbec : 3.21s CPU 3.36s WALL ( 2979 calls) fft : 0.07s CPU 0.08s WALL ( 273 calls) ffts : 0.01s CPU 0.01s WALL ( 72 calls) fftw : 32.52s CPU 32.97s WALL ( 323872 calls) interpolate : 0.04s CPU 0.03s WALL ( 72 calls) Parallel routines fft_scatter : 9.89s CPU 9.99s WALL ( 324217 calls) PWSCF : 1m11.73s CPU 1m15.43s WALL This run was terminated on: 19:40:58 24Dec2016 =------------------------------------------------------------------------------= JOB DONE. =------------------------------------------------------------------------------=