Program PWSCF v.5.3.0 (svn rev. 11974) starts on 31Jan2017 at 8:23:57 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 72 processors R & G space division: proc/nbgrp/npool/nimage = 72 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: 6* 6 procs) Parallelization info -------------------- sticks: dense smooth PW G-vecs: dense smooth PW Min 42 30 8 1629 971 153 Max 43 31 9 1632 991 160 Sum 3041 2165 645 117371 70581 11277 bravais-lattice index = 14 lattice parameter (alat) = 13.0395 a.u. unit-cell volume = 1676.1564 (a.u.)^3 number of atoms/cell = 8 number of atomic types = 2 number of electrons = 64.00 number of Kohn-Sham states= 76 kinetic-energy cutoff = 46.0000 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)= 13.039452 celldm(2)= 1.000000 celldm(3)= 0.933309 celldm(4)= 0.179699 celldm(5)= 0.179699 celldm(6)= -0.497124 crystal axes: (cart. coord. in units of alat) a(1) = ( 1.000000 0.000000 0.000000 ) a(2) = ( -0.497124 0.867680 0.000000 ) a(3) = ( 0.167714 0.289380 0.871319 ) reciprocal axes: (cart. coord. in units 2 pi/alat) b(1) = ( 1.000000 0.572935 -0.382765 ) b(2) = ( 0.000000 1.152499 -0.382765 ) b(3) = ( 0.000000 0.000000 1.147685 ) PseudoPot. # 1 for Cl read from file: /users/gautes/Pseudo/Cl.rel-pbe-n-rrkjus_psl.1.0.0.UPF MD5 check sum: 689bc0dc0caaad1d61892f37b0005eca Pseudo is Ultrasoft + core correction, Zval = 7.0 Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9656 Using radial grid of 1157 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 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 Cl 7.00 35.45300 Cl( 1.00) Y 11.00 88.90590 Y( 1.00) 2 Sym. Ops., with inversion, found s frac. trans. isym = 1 identity cryst. s( 1) = ( 1 0 0 ) ( 0 1 0 ) ( 0 0 1 ) cart. s( 1) = ( 1.0000000 0.0000000 0.0000000 ) ( 0.0000000 1.0000000 -0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) isym = 2 inversion cryst. s( 2) = ( -1 0 0 ) ( 0 -1 0 ) ( 0 0 -1 ) cart. s( 2) = ( -1.0000000 0.0000000 -0.0000000 ) ( 0.0000000 -1.0000000 0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) double point group C_i (-1) there are 4 classes and 2 irreducible representations the character table: E -E i -i G_2+ 1.00 -1.00 1.00 -1.00 G_2- 1.00 -1.00 -1.00 1.00 the symmetry operations in each class and the name of the first element: E 1 identity -E -1 identity E i 2 inversion -i -2 inversion E Cartesian axes number of k points= 36 Fermi-Dirac smearing, width (Ry)= 0.0010 cart. coord. in units 2pi/alat k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0156250 k( 2) = ( 0.0000000 0.0000000 0.2869214), wk = 0.0312500 k( 3) = ( 0.0000000 0.0000000 -0.5738427), wk = 0.0156250 k( 4) = ( 0.0000000 0.2881248 -0.0956912), wk = 0.0312500 k( 5) = ( 0.0000000 0.2881248 0.1912302), wk = 0.0312500 k( 6) = ( 0.0000000 0.2881248 -0.6695339), wk = 0.0312500 k( 7) = ( 0.0000000 0.2881248 -0.3826125), wk = 0.0312500 k( 8) = ( 0.0000000 -0.5762495 0.1913823), wk = 0.0156250 k( 9) = ( 0.0000000 -0.5762495 0.4783037), wk = 0.0312500 k( 10) = ( 0.0000000 -0.5762495 -0.3824604), wk = 0.0156250 k( 11) = ( 0.2500000 0.1432336 -0.0956912), wk = 0.0312500 k( 12) = ( 0.2500000 0.1432336 0.1912302), wk = 0.0312500 k( 13) = ( 0.2500000 0.1432336 -0.6695339), wk = 0.0312500 k( 14) = ( 0.2500000 0.1432336 -0.3826125), wk = 0.0312500 k( 15) = ( 0.2500000 0.4313584 -0.1913823), wk = 0.0312500 k( 16) = ( 0.2500000 0.4313584 0.0955390), wk = 0.0312500 k( 17) = ( 0.2500000 0.4313584 -0.7652251), wk = 0.0312500 k( 18) = ( 0.2500000 0.4313584 -0.4783037), wk = 0.0312500 k( 19) = ( 0.2500000 -0.4330159 0.0956912), wk = 0.0312500 k( 20) = ( 0.2500000 -0.4330159 0.3826125), wk = 0.0312500 k( 21) = ( 0.2500000 -0.4330159 -0.4781516), wk = 0.0312500 k( 22) = ( 0.2500000 -0.4330159 -0.1912302), wk = 0.0312500 k( 23) = ( 0.2500000 -0.1448911 0.0000000), wk = 0.0312500 k( 24) = ( 0.2500000 -0.1448911 0.2869214), wk = 0.0312500 k( 25) = ( 0.2500000 -0.1448911 -0.5738427), wk = 0.0312500 k( 26) = ( 0.2500000 -0.1448911 -0.2869214), wk = 0.0312500 k( 27) = ( -0.5000000 -0.2864673 0.1913823), wk = 0.0156250 k( 28) = ( -0.5000000 -0.2864673 0.4783037), wk = 0.0312500 k( 29) = ( -0.5000000 -0.2864673 -0.3824604), wk = 0.0156250 k( 30) = ( -0.5000000 0.0016575 0.0956912), wk = 0.0312500 k( 31) = ( -0.5000000 0.0016575 0.3826125), wk = 0.0312500 k( 32) = ( -0.5000000 0.0016575 -0.4781516), wk = 0.0312500 k( 33) = ( -0.5000000 0.0016575 -0.1912302), wk = 0.0312500 k( 34) = ( -0.5000000 -0.8627168 0.3827647), wk = 0.0156250 k( 35) = ( -0.5000000 -0.8627168 0.6696860), wk = 0.0312500 k( 36) = ( -0.5000000 -0.8627168 -0.1910781), wk = 0.0156250 cryst. coord. k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0156250 k( 2) = ( 0.0000000 0.0000000 0.2500000), wk = 0.0312500 k( 3) = ( 0.0000000 0.0000000 -0.5000000), wk = 0.0156250 k( 4) = ( 0.0000000 0.2500000 -0.0000000), wk = 0.0312500 k( 5) = ( 0.0000000 0.2500000 0.2500000), wk = 0.0312500 k( 6) = ( 0.0000000 0.2500000 -0.5000000), wk = 0.0312500 k( 7) = ( 0.0000000 0.2500000 -0.2500000), wk = 0.0312500 k( 8) = ( 0.0000000 -0.5000000 0.0000000), wk = 0.0156250 k( 9) = ( 0.0000000 -0.5000000 0.2500000), wk = 0.0312500 k( 10) = ( 0.0000000 -0.5000000 -0.5000000), wk = 0.0156250 k( 11) = ( 0.2500000 0.0000000 0.0000000), wk = 0.0312500 k( 12) = ( 0.2500000 0.0000000 0.2500000), wk = 0.0312500 k( 13) = ( 0.2500000 0.0000000 -0.5000000), wk = 0.0312500 k( 14) = ( 0.2500000 0.0000000 -0.2500000), wk = 0.0312500 k( 15) = ( 0.2500000 0.2500000 -0.0000000), wk = 0.0312500 k( 16) = ( 0.2500000 0.2500000 0.2500000), wk = 0.0312500 k( 17) = ( 0.2500000 0.2500000 -0.5000000), wk = 0.0312500 k( 18) = ( 0.2500000 0.2500000 -0.2500000), wk = 0.0312500 k( 19) = ( 0.2500000 -0.5000000 0.0000000), wk = 0.0312500 k( 20) = ( 0.2500000 -0.5000000 0.2500000), wk = 0.0312500 k( 21) = ( 0.2500000 -0.5000000 -0.5000000), wk = 0.0312500 k( 22) = ( 0.2500000 -0.5000000 -0.2500000), wk = 0.0312500 k( 23) = ( 0.2500000 -0.2500000 0.0000000), wk = 0.0312500 k( 24) = ( 0.2500000 -0.2500000 0.2500000), wk = 0.0312500 k( 25) = ( 0.2500000 -0.2500000 -0.5000000), wk = 0.0312500 k( 26) = ( 0.2500000 -0.2500000 -0.2500000), wk = 0.0312500 k( 27) = ( -0.5000000 0.0000000 -0.0000000), wk = 0.0156250 k( 28) = ( -0.5000000 0.0000000 0.2500000), wk = 0.0312500 k( 29) = ( -0.5000000 0.0000000 -0.5000000), wk = 0.0156250 k( 30) = ( -0.5000000 0.2500000 -0.0000000), wk = 0.0312500 k( 31) = ( -0.5000000 0.2500000 0.2500000), wk = 0.0312500 k( 32) = ( -0.5000000 0.2500000 -0.5000000), wk = 0.0312500 k( 33) = ( -0.5000000 0.2500000 -0.2500000), wk = 0.0312500 k( 34) = ( -0.5000000 -0.5000000 0.0000000), wk = 0.0156250 k( 35) = ( -0.5000000 -0.5000000 0.2500000), wk = 0.0312500 k( 36) = ( -0.5000000 -0.5000000 -0.5000000), wk = 0.0156250 Dense grid: 117371 G-vectors FFT dimensions: ( 72, 72, 64) Smooth grid: 70581 G-vectors FFT dimensions: ( 60, 60, 54) Largest allocated arrays est. size (Mb) dimensions Kohn-Sham Wavefunctions 0.31 Mb ( 264, 76) NL pseudopotentials 0.55 Mb ( 132, 272) Each V/rho on FFT grid 0.08 Mb ( 5184) Each G-vector array 0.01 Mb ( 1631) G-vector shells 0.01 Mb ( 1566) Largest temporary arrays est. size (Mb) dimensions Auxiliary wavefunctions 1.22 Mb ( 264, 304) Each subspace H/S matrix 0.04 Mb ( 50, 50) Each matrix 0.63 Mb ( 272, 2, 76) Arrays for rho mixing 0.63 Mb ( 5184, 8) Check: negative/imaginary core charge= -0.000007 0.000000 Initial potential from superposition of free atoms starting charge 63.99182, renormalised to 64.00000 Starting wfc are 100 randomized atomic wfcs total cpu time spent up to now is 6.8 secs per-process dynamical memory: 47.4 Mb Self-consistent Calculation iteration # 1 ecut= 46.00 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 = 4.73E-04, avg # of iterations = 2.0 total cpu time spent up to now is 25.7 secs total energy = -375.89330405 Ry Harris-Foulkes estimate = -376.06958834 Ry estimated scf accuracy < 0.29193198 Ry iteration # 2 ecut= 46.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 4.56E-04, avg # of iterations = 3.0 total cpu time spent up to now is 37.7 secs total energy = -375.95896165 Ry Harris-Foulkes estimate = -376.02143032 Ry estimated scf accuracy < 0.11195154 Ry iteration # 3 ecut= 46.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.75E-04, avg # of iterations = 3.0 total cpu time spent up to now is 49.3 secs total energy = -375.98696425 Ry Harris-Foulkes estimate = -375.99185821 Ry estimated scf accuracy < 0.01111642 Ry iteration # 4 ecut= 46.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.74E-05, avg # of iterations = 2.8 total cpu time spent up to now is 60.2 secs total energy = -375.98972537 Ry Harris-Foulkes estimate = -375.98975873 Ry estimated scf accuracy < 0.00079865 Ry iteration # 5 ecut= 46.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.25E-06, avg # of iterations = 2.9 total cpu time spent up to now is 70.9 secs total energy = -375.98988997 Ry Harris-Foulkes estimate = -375.98990106 Ry estimated scf accuracy < 0.00002709 Ry iteration # 6 ecut= 46.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 4.23E-08, avg # of iterations = 3.2 total cpu time spent up to now is 81.8 secs total energy = -375.98989752 Ry Harris-Foulkes estimate = -375.98989828 Ry estimated scf accuracy < 0.00000327 Ry iteration # 7 ecut= 46.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 5.11E-09, avg # of iterations = 2.9 total cpu time spent up to now is 92.9 secs total energy = -375.98989841 Ry Harris-Foulkes estimate = -375.98989828 Ry estimated scf accuracy < 0.00000019 Ry iteration # 8 ecut= 46.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.93E-10, avg # of iterations = 3.0 total cpu time spent up to now is 104.6 secs total energy = -375.98989846 Ry Harris-Foulkes estimate = -375.98989848 Ry estimated scf accuracy < 0.00000005 Ry iteration # 9 ecut= 46.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 7.33E-11, avg # of iterations = 2.2 total cpu time spent up to now is 114.6 secs End of self-consistent calculation k = 0.0000 0.0000 0.0000 ( 8829 PWs) bands (ev): -39.3902 -39.3902 -39.3793 -39.3793 -20.4531 -20.4531 -20.3946 -20.3946 -19.0908 -19.0908 -19.0106 -19.0106 -19.0006 -19.0006 -18.9283 -18.9283 -12.0205 -12.0205 -11.5891 -11.5891 -11.5436 -11.5436 -11.4631 -11.4631 -11.4082 -11.4082 -11.3289 -11.3289 -1.3211 -1.3211 -1.2163 -1.2163 -0.7752 -0.7752 -0.6460 -0.6460 -0.6086 -0.6086 -0.5602 -0.5602 -0.5015 -0.5015 -0.4317 -0.4317 -0.1554 -0.1554 0.0913 0.0913 0.1237 0.1237 0.1435 0.1435 0.6902 0.6902 0.7672 0.7672 0.8093 0.8093 0.8712 0.8712 0.9010 0.9010 1.1442 1.1442 6.4159 6.4159 6.4610 6.4610 6.5347 6.5347 6.5967 6.5967 6.6842 6.6842 6.7474 6.7474 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.0000 0.2869 ( 8827 PWs) bands (ev): -39.3902 -39.3902 -39.3793 -39.3793 -20.4531 -20.4531 -20.3948 -20.3948 -19.0908 -19.0908 -19.0112 -19.0112 -19.0007 -19.0007 -18.9283 -18.9283 -11.9652 -11.9652 -11.5791 -11.5791 -11.5415 -11.5415 -11.4666 -11.4666 -11.4168 -11.4168 -11.3917 -11.3917 -1.2494 -1.2494 -1.0843 -1.0843 -0.7534 -0.7534 -0.6304 -0.6304 -0.6012 -0.6012 -0.5321 -0.5321 -0.5088 -0.5088 -0.4294 -0.4294 -0.2926 -0.2926 -0.0235 -0.0235 0.2612 0.2612 0.3559 0.3559 0.5917 0.5917 0.7133 0.7133 0.7712 0.7712 0.8214 0.8214 0.8586 0.8586 0.9094 0.9094 6.3784 6.3784 6.4539 6.4539 6.5118 6.5118 6.5757 6.5757 6.6504 6.6504 6.7343 6.7343 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 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.0000-0.5738 ( 8806 PWs) bands (ev): -39.3902 -39.3902 -39.3793 -39.3793 -20.4532 -20.4532 -20.3950 -20.3950 -19.0909 -19.0909 -19.0118 -19.0118 -19.0007 -19.0007 -18.9283 -18.9283 -11.8941 -11.8941 -11.5682 -11.5682 -11.5400 -11.5400 -11.4730 -11.4730 -11.4685 -11.4685 -11.4247 -11.4247 -1.2558 -1.2558 -0.7245 -0.7245 -0.7233 -0.7233 -0.6684 -0.6684 -0.6449 -0.6449 -0.5896 -0.5896 -0.5268 -0.5268 -0.4385 -0.4385 -0.0674 -0.0674 0.0480 0.0480 0.2112 0.2112 0.2372 0.2372 0.2435 0.2435 0.7158 0.7158 0.7209 0.7209 0.7883 0.7883 0.8239 0.8239 0.8945 0.8945 6.2825 6.2825 6.4647 6.4647 6.5037 6.5037 6.5386 6.5386 6.6705 6.6705 6.7276 6.7276 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.2881-0.0957 ( 8832 PWs) bands (ev): -39.3889 -39.3889 -39.3807 -39.3807 -20.4459 -20.4459 -20.4022 -20.4022 -19.0816 -19.0816 -19.0184 -19.0184 -18.9954 -18.9954 -18.9354 -18.9354 -11.9449 -11.9449 -11.6223 -11.6223 -11.5636 -11.5636 -11.4773 -11.4773 -11.4165 -11.4165 -11.3348 -11.3348 -1.2060 -1.2060 -1.1712 -1.1712 -0.8093 -0.8093 -0.7602 -0.7602 -0.6337 -0.6337 -0.5408 -0.5408 -0.3851 -0.3851 -0.3105 -0.3105 -0.2705 -0.2705 0.1268 0.1268 0.3058 0.3058 0.3380 0.3380 0.4802 0.4802 0.5996 0.5996 0.7219 0.7219 0.7519 0.7519 0.8507 0.8507 1.0817 1.0817 6.2242 6.2242 6.3267 6.3267 6.4902 6.4902 6.6209 6.6209 6.8621 6.8621 6.9891 6.9891 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.2881 0.1912 ( 8826 PWs) bands (ev): -39.3889 -39.3889 -39.3807 -39.3807 -20.4460 -20.4460 -20.4023 -20.4023 -19.0817 -19.0817 -19.0187 -19.0187 -18.9956 -18.9956 -18.9354 -18.9354 -11.9168 -11.9168 -11.6076 -11.6076 -11.5709 -11.5709 -11.4638 -11.4638 -11.4321 -11.4321 -11.3686 -11.3686 -1.3074 -1.3074 -1.1464 -1.1464 -0.7622 -0.7622 -0.7169 -0.7169 -0.6455 -0.6455 -0.5859 -0.5859 -0.4648 -0.4648 -0.3844 -0.3844 -0.2636 -0.2636 0.0920 0.0920 0.3504 0.3504 0.4463 0.4463 0.5496 0.5496 0.6143 0.6143 0.7606 0.7606 0.8500 0.8500 0.8838 0.8838 1.0199 1.0199 6.1421 6.1421 6.1751 6.1751 6.4580 6.4580 6.5846 6.5846 6.8431 6.8431 6.9692 6.9692 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.2881-0.6695 ( 8835 PWs) bands (ev): -39.3889 -39.3889 -39.3807 -39.3807 -20.4460 -20.4460 -20.4025 -20.4025 -19.0819 -19.0819 -19.0189 -19.0189 -18.9960 -18.9960 -18.9354 -18.9354 -11.8398 -11.8398 -11.5830 -11.5830 -11.5711 -11.5711 -11.4993 -11.4993 -11.4647 -11.4647 -11.4097 -11.4097 -1.3040 -1.3040 -0.9453 -0.9453 -0.8169 -0.8169 -0.6940 -0.6940 -0.6214 -0.6214 -0.5281 -0.5281 -0.4098 -0.4098 -0.3299 -0.3299 -0.2503 -0.2503 0.0575 0.0575 0.3089 0.3089 0.3865 0.3865 0.4770 0.4770 0.5863 0.5863 0.6838 0.6838 0.7668 0.7668 0.8518 0.8518 0.9280 0.9280 6.1176 6.1176 6.1551 6.1551 6.4667 6.4667 6.6282 6.6282 6.8457 6.8457 6.9214 6.9214 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.2881-0.3826 ( 8806 PWs) bands (ev): -39.3889 -39.3889 -39.3807 -39.3807 -20.4459 -20.4459 -20.4024 -20.4024 -19.0818 -19.0818 -19.0185 -19.0185 -18.9958 -18.9958 -18.9354 -18.9354 -11.8785 -11.8785 -11.6061 -11.6061 -11.5543 -11.5543 -11.4994 -11.4994 -11.4514 -11.4514 -11.3775 -11.3775 -1.1728 -1.1728 -1.0285 -1.0285 -0.8024 -0.8024 -0.7034 -0.7034 -0.6257 -0.6257 -0.5206 -0.5206 -0.3833 -0.3833 -0.2782 -0.2782 -0.2462 -0.2462 0.0836 0.0836 0.2528 0.2528 0.3801 0.3801 0.4781 0.4781 0.5687 0.5687 0.6060 0.6060 0.7149 0.7149 0.8072 0.8072 0.8960 0.8960 6.2159 6.2159 6.2869 6.2869 6.4852 6.4852 6.6744 6.6744 6.8647 6.8647 6.9332 6.9332 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000-0.5762 0.1914 ( 8822 PWs) bands (ev): -39.3867 -39.3867 -39.3828 -39.3828 -20.4342 -20.4342 -20.4142 -20.4142 -19.0629 -19.0629 -19.0419 -19.0419 -18.9794 -18.9794 -18.9474 -18.9474 -11.8143 -11.8143 -11.7165 -11.7165 -11.5608 -11.5608 -11.5255 -11.5255 -11.3994 -11.3994 -11.3495 -11.3495 -1.0937 -1.0937 -1.0361 -1.0361 -0.8871 -0.8871 -0.7741 -0.7741 -0.6159 -0.6159 -0.6048 -0.6048 -0.4136 -0.4136 -0.1306 -0.1306 -0.0639 -0.0639 -0.0493 -0.0493 0.1758 0.1758 0.2824 0.2824 0.4693 0.4693 0.5824 0.5824 0.5983 0.5983 0.8179 0.8179 0.8565 0.8565 0.9292 0.9292 6.1491 6.1491 6.1533 6.1533 6.4726 6.4726 6.6001 6.6001 7.0390 7.0390 7.1468 7.1468 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000-0.5762 0.4783 ( 8825 PWs) bands (ev): -39.3867 -39.3867 -39.3828 -39.3828 -20.4343 -20.4343 -20.4143 -20.4143 -19.0631 -19.0631 -19.0421 -19.0421 -18.9795 -18.9795 -18.9475 -18.9475 -11.7830 -11.7830 -11.6868 -11.6868 -11.5921 -11.5921 -11.4946 -11.4946 -11.4369 -11.4369 -11.3729 -11.3729 -1.2429 -1.2429 -1.0149 -1.0149 -0.8705 -0.8705 -0.8098 -0.8098 -0.6280 -0.6280 -0.5712 -0.5712 -0.3541 -0.3541 -0.2055 -0.2055 -0.0687 -0.0687 0.0022 0.0022 0.2253 0.2253 0.2856 0.2856 0.4838 0.4838 0.5782 0.5782 0.7592 0.7592 0.7897 0.7897 0.8389 0.8389 0.9577 0.9577 6.0274 6.0274 6.0874 6.0874 6.4426 6.4426 6.5954 6.5954 6.9992 6.9992 7.1377 7.1377 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000-0.5762-0.3825 ( 8832 PWs) bands (ev): -39.3867 -39.3867 -39.3828 -39.3828 -20.4344 -20.4344 -20.4144 -20.4144 -19.0632 -19.0632 -19.0424 -19.0424 -18.9796 -18.9796 -18.9476 -18.9476 -11.7443 -11.7443 -11.6559 -11.6559 -11.5956 -11.5956 -11.5116 -11.5116 -11.4571 -11.4571 -11.4023 -11.4023 -1.3457 -1.3457 -1.0057 -1.0057 -0.9223 -0.9223 -0.7731 -0.7731 -0.6596 -0.6596 -0.5385 -0.5385 -0.2984 -0.2984 -0.2551 -0.2551 -0.0565 -0.0565 0.0291 0.0291 0.1914 0.1914 0.3704 0.3704 0.4778 0.4778 0.6211 0.6211 0.6976 0.6976 0.8431 0.8431 0.9208 0.9208 0.9731 0.9731 5.9178 5.9178 6.0291 6.0291 6.4252 6.4252 6.5679 6.5679 6.9725 6.9725 7.1133 7.1133 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500 0.1432-0.0957 ( 8832 PWs) bands (ev): -39.3889 -39.3889 -39.3807 -39.3807 -20.4459 -20.4459 -20.4022 -20.4022 -19.0816 -19.0816 -19.0184 -19.0184 -18.9954 -18.9954 -18.9354 -18.9354 -11.9449 -11.9449 -11.6223 -11.6223 -11.5636 -11.5636 -11.4773 -11.4773 -11.4165 -11.4165 -11.3348 -11.3348 -1.2060 -1.2060 -1.1712 -1.1712 -0.8093 -0.8093 -0.7602 -0.7602 -0.6337 -0.6337 -0.5408 -0.5408 -0.3851 -0.3851 -0.3105 -0.3105 -0.2705 -0.2705 0.1268 0.1268 0.3058 0.3058 0.3380 0.3380 0.4802 0.4802 0.5996 0.5996 0.7219 0.7219 0.7519 0.7519 0.8507 0.8507 1.0817 1.0817 6.2242 6.2242 6.3267 6.3267 6.4902 6.4902 6.6209 6.6210 6.8621 6.8621 6.9891 6.9891 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500 0.1432 0.1912 ( 8826 PWs) bands (ev): -39.3889 -39.3889 -39.3807 -39.3807 -20.4460 -20.4460 -20.4023 -20.4023 -19.0817 -19.0817 -19.0187 -19.0187 -18.9956 -18.9956 -18.9354 -18.9354 -11.9168 -11.9168 -11.6076 -11.6076 -11.5709 -11.5709 -11.4638 -11.4638 -11.4321 -11.4321 -11.3686 -11.3686 -1.3074 -1.3074 -1.1464 -1.1464 -0.7622 -0.7622 -0.7169 -0.7169 -0.6455 -0.6455 -0.5859 -0.5859 -0.4648 -0.4648 -0.3844 -0.3844 -0.2636 -0.2636 0.0920 0.0920 0.3504 0.3504 0.4463 0.4463 0.5496 0.5496 0.6143 0.6143 0.7606 0.7606 0.8500 0.8500 0.8838 0.8838 1.0199 1.0199 6.1421 6.1421 6.1751 6.1751 6.4580 6.4580 6.5846 6.5846 6.8431 6.8431 6.9692 6.9692 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500 0.1432-0.6695 ( 8835 PWs) bands (ev): -39.3889 -39.3889 -39.3807 -39.3807 -20.4460 -20.4460 -20.4025 -20.4025 -19.0819 -19.0819 -19.0189 -19.0189 -18.9960 -18.9960 -18.9354 -18.9354 -11.8398 -11.8398 -11.5830 -11.5830 -11.5711 -11.5711 -11.4993 -11.4993 -11.4647 -11.4647 -11.4097 -11.4097 -1.3040 -1.3040 -0.9453 -0.9453 -0.8169 -0.8169 -0.6940 -0.6940 -0.6214 -0.6214 -0.5281 -0.5281 -0.4098 -0.4098 -0.3299 -0.3299 -0.2503 -0.2503 0.0575 0.0575 0.3089 0.3089 0.3865 0.3865 0.4770 0.4770 0.5863 0.5863 0.6838 0.6838 0.7668 0.7668 0.8518 0.8518 0.9280 0.9280 6.1176 6.1176 6.1551 6.1551 6.4667 6.4667 6.6282 6.6282 6.8457 6.8457 6.9214 6.9214 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500 0.1432-0.3826 ( 8806 PWs) bands (ev): -39.3889 -39.3889 -39.3807 -39.3807 -20.4459 -20.4459 -20.4024 -20.4024 -19.0818 -19.0818 -19.0185 -19.0185 -18.9958 -18.9958 -18.9354 -18.9354 -11.8785 -11.8785 -11.6061 -11.6061 -11.5543 -11.5543 -11.4994 -11.4994 -11.4514 -11.4514 -11.3775 -11.3775 -1.1728 -1.1728 -1.0285 -1.0285 -0.8024 -0.8024 -0.7034 -0.7034 -0.6257 -0.6257 -0.5206 -0.5206 -0.3833 -0.3833 -0.2782 -0.2782 -0.2462 -0.2462 0.0836 0.0836 0.2528 0.2528 0.3801 0.3801 0.4781 0.4781 0.5687 0.5687 0.6060 0.6060 0.7149 0.7149 0.8072 0.8072 0.8960 0.8960 6.2159 6.2159 6.2869 6.2869 6.4852 6.4852 6.6744 6.6744 6.8647 6.8647 6.9332 6.9332 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500 0.4314-0.1914 ( 8850 PWs) bands (ev): -39.3867 -39.3867 -39.3828 -39.3828 -20.4343 -20.4343 -20.4142 -20.4142 -19.0704 -19.0704 -19.0239 -19.0239 -18.9954 -18.9954 -18.9420 -18.9420 -11.8218 -11.8218 -11.6963 -11.6963 -11.6037 -11.6037 -11.4795 -11.4795 -11.4092 -11.4092 -11.3554 -11.3554 -1.0585 -1.0585 -1.0165 -1.0165 -0.8622 -0.8622 -0.7906 -0.7906 -0.6444 -0.6444 -0.5965 -0.5965 -0.4729 -0.4729 -0.3497 -0.3497 -0.0609 -0.0609 0.1283 0.1283 0.1605 0.1605 0.4900 0.4900 0.5003 0.5003 0.5875 0.5875 0.6498 0.6498 0.6846 0.6846 0.7081 0.7081 0.9863 0.9863 6.0664 6.0664 6.1985 6.1985 6.4385 6.4385 6.7330 6.7330 7.0365 7.0365 7.0620 7.0620 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500 0.4314 0.0955 ( 8842 PWs) bands (ev): -39.3867 -39.3867 -39.3828 -39.3828 -20.4344 -20.4344 -20.4142 -20.4142 -19.0705 -19.0705 -19.0242 -19.0242 -18.9954 -18.9954 -18.9421 -18.9421 -11.8172 -11.8172 -11.6645 -11.6645 -11.6259 -11.6259 -11.4482 -11.4482 -11.4342 -11.4342 -11.3723 -11.3723 -1.2169 -1.2169 -1.1172 -1.1172 -0.8601 -0.8601 -0.8219 -0.8219 -0.7165 -0.7165 -0.6172 -0.6172 -0.4102 -0.4102 -0.1574 -0.1574 -0.0669 -0.0669 0.0684 0.0684 0.2125 0.2125 0.5460 0.5460 0.5688 0.5688 0.6192 0.6192 0.6786 0.6786 0.7711 0.7711 0.7860 0.7860 0.9430 0.9430 5.9984 5.9984 6.0331 6.0331 6.4206 6.4206 6.6857 6.6857 6.9877 6.9877 7.0879 7.0879 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500 0.4314-0.7652 ( 8855 PWs) bands (ev): -39.3867 -39.3867 -39.3828 -39.3828 -20.4344 -20.4344 -20.4144 -20.4144 -19.0707 -19.0707 -19.0244 -19.0244 -18.9956 -18.9956 -18.9422 -18.9422 -11.7563 -11.7563 -11.6256 -11.6256 -11.6141 -11.6141 -11.4920 -11.4920 -11.4736 -11.4736 -11.4051 -11.4051 -1.2497 -1.2497 -1.0760 -1.0760 -0.9258 -0.9258 -0.7804 -0.7804 -0.7289 -0.7289 -0.5846 -0.5846 -0.2916 -0.2916 -0.2531 -0.2531 -0.0959 -0.0959 0.0904 0.0904 0.3190 0.3190 0.4388 0.4388 0.4700 0.4700 0.5904 0.5904 0.7110 0.7110 0.7980 0.7980 0.9112 0.9112 0.9271 0.9271 5.9325 5.9325 6.0000 6.0000 6.3573 6.3573 6.6919 6.6919 6.9931 6.9931 7.0197 7.0197 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500 0.4314-0.4783 ( 8823 PWs) bands (ev): -39.3867 -39.3867 -39.3828 -39.3828 -20.4343 -20.4343 -20.4143 -20.4143 -19.0706 -19.0706 -19.0240 -19.0240 -18.9955 -18.9955 -18.9421 -18.9421 -11.7597 -11.7597 -11.6629 -11.6629 -11.6085 -11.6085 -11.4996 -11.4996 -11.4449 -11.4449 -11.3948 -11.3948 -1.0864 -1.0864 -1.0693 -1.0693 -0.8083 -0.8083 -0.7145 -0.7145 -0.6032 -0.6032 -0.5647 -0.5647 -0.4670 -0.4670 -0.4344 -0.4344 -0.1961 -0.1961 0.1753 0.1753 0.3436 0.3436 0.3807 0.3807 0.4054 0.4054 0.5659 0.5659 0.6553 0.6553 0.8104 0.8104 0.8426 0.8426 0.8674 0.8674 5.9938 5.9938 6.1622 6.1622 6.3703 6.3703 6.7447 6.7447 6.9710 6.9710 7.0627 7.0627 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500-0.4330 0.0957 ( 8827 PWs) bands (ev): -39.3865 -39.3865 -39.3830 -39.3830 -20.4339 -20.4339 -20.4145 -20.4145 -19.0710 -19.0710 -19.0243 -19.0243 -18.9919 -18.9919 -18.9444 -18.9444 -11.8384 -11.8384 -11.6637 -11.6637 -11.6041 -11.6041 -11.4923 -11.4923 -11.4086 -11.4086 -11.3589 -11.3589 -1.1376 -1.1376 -1.0428 -1.0428 -0.8543 -0.8543 -0.7603 -0.7603 -0.6415 -0.6415 -0.5819 -0.5819 -0.4533 -0.4533 -0.3530 -0.3530 -0.0638 -0.0638 0.1089 0.1089 0.1724 0.1724 0.3914 0.3914 0.4916 0.4916 0.6108 0.6108 0.6727 0.6727 0.7239 0.7239 0.8660 0.8660 0.9566 0.9566 5.9567 5.9567 6.2079 6.2079 6.4455 6.4455 6.7388 6.7388 7.0645 7.0645 7.1298 7.1298 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500-0.4330 0.3826 ( 8853 PWs) bands (ev): -39.3865 -39.3865 -39.3830 -39.3830 -20.4339 -20.4339 -20.4147 -20.4147 -19.0712 -19.0712 -19.0245 -19.0245 -18.9921 -18.9921 -18.9445 -18.9445 -11.7899 -11.7899 -11.6676 -11.6676 -11.6278 -11.6278 -11.4698 -11.4698 -11.4344 -11.4344 -11.3764 -11.3764 -1.1089 -1.1089 -1.0113 -1.0113 -0.9529 -0.9529 -0.8497 -0.8497 -0.6702 -0.6702 -0.5099 -0.5099 -0.3800 -0.3800 -0.2609 -0.2609 -0.0494 -0.0494 0.1306 0.1306 0.2527 0.2527 0.3827 0.3827 0.4878 0.4878 0.5682 0.5682 0.6488 0.6488 0.6909 0.6909 0.8205 0.8205 0.8874 0.8874 6.0276 6.0276 6.0710 6.0710 6.4268 6.4268 6.7514 6.7514 7.0418 7.0418 7.0772 7.0772 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500-0.4330-0.4782 ( 8847 PWs) bands (ev): -39.3865 -39.3865 -39.3830 -39.3830 -20.4340 -20.4340 -20.4148 -20.4148 -19.0714 -19.0714 -19.0247 -19.0247 -18.9921 -18.9921 -18.9446 -18.9446 -11.7467 -11.7467 -11.6378 -11.6378 -11.6238 -11.6238 -11.5018 -11.5018 -11.4764 -11.4764 -11.3799 -11.3799 -1.2211 -1.2211 -1.0027 -1.0027 -0.9072 -0.9072 -0.7955 -0.7955 -0.7423 -0.7423 -0.6136 -0.6136 -0.3699 -0.3699 -0.2207 -0.2207 -0.0402 -0.0402 0.0919 0.0919 0.3095 0.3095 0.4422 0.4422 0.4880 0.4880 0.6175 0.6175 0.6840 0.6840 0.7192 0.7192 0.8605 0.8605 0.8928 0.8928 5.9591 5.9591 5.9853 5.9853 6.3879 6.3879 6.7426 6.7426 6.9725 6.9725 6.9973 6.9973 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500-0.4330-0.1912 ( 8847 PWs) bands (ev): -39.3865 -39.3865 -39.3830 -39.3830 -20.4340 -20.4340 -20.4146 -20.4146 -19.0712 -19.0712 -19.0246 -19.0246 -18.9920 -18.9920 -18.9445 -18.9445 -11.8043 -11.8043 -11.6315 -11.6315 -11.6099 -11.6099 -11.5115 -11.5115 -11.4300 -11.4300 -11.3792 -11.3792 -1.2104 -1.2104 -1.0722 -1.0722 -0.8402 -0.8402 -0.7357 -0.7357 -0.6517 -0.6517 -0.5816 -0.5816 -0.5222 -0.5222 -0.3372 -0.3372 -0.0869 -0.0869 0.0882 0.0882 0.2649 0.2649 0.3764 0.3764 0.5666 0.5666 0.6103 0.6103 0.6707 0.6707 0.8059 0.8059 0.8775 0.8775 1.0034 1.0034 5.8964 5.8964 6.1152 6.1152 6.3928 6.3928 6.7301 6.7301 6.9817 6.9817 7.0487 7.0487 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500-0.1449 0.0000 ( 8838 PWs) bands (ev): -39.3888 -39.3888 -39.3808 -39.3808 -20.4457 -20.4457 -20.4023 -20.4023 -19.0824 -19.0824 -19.0174 -19.0174 -18.9940 -18.9940 -18.9371 -18.9371 -11.9504 -11.9504 -11.6029 -11.6029 -11.5398 -11.5398 -11.5163 -11.5163 -11.4157 -11.4157 -11.3345 -11.3345 -1.2783 -1.2783 -1.1886 -1.1886 -0.8622 -0.8622 -0.6339 -0.6339 -0.5253 -0.5253 -0.5202 -0.5202 -0.4529 -0.4529 -0.4048 -0.4048 -0.2185 -0.2185 -0.0010 -0.0010 0.2879 0.2879 0.3660 0.3660 0.4578 0.4578 0.7095 0.7095 0.7754 0.7754 0.7797 0.7797 0.8399 0.8399 1.1025 1.1025 6.0117 6.0117 6.3755 6.3755 6.5326 6.5326 6.7128 6.7128 6.8971 6.8971 6.9941 6.9941 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500-0.1449 0.2869 ( 8838 PWs) bands (ev): -39.3888 -39.3888 -39.3808 -39.3808 -20.4458 -20.4458 -20.4025 -20.4025 -19.0825 -19.0825 -19.0177 -19.0177 -18.9943 -18.9943 -18.9371 -18.9371 -11.9002 -11.9002 -11.6074 -11.6074 -11.5561 -11.5561 -11.4982 -11.4982 -11.4291 -11.4291 -11.3724 -11.3724 -1.2529 -1.2529 -1.0579 -1.0579 -0.8016 -0.8016 -0.7137 -0.7137 -0.6272 -0.6272 -0.5649 -0.5649 -0.4305 -0.4305 -0.3047 -0.3047 -0.2780 -0.2780 0.1113 0.1113 0.2605 0.2605 0.4172 0.4172 0.5267 0.5267 0.6373 0.6373 0.6884 0.6884 0.7506 0.7506 0.8452 0.8452 0.9441 0.9441 6.0949 6.0949 6.2645 6.2645 6.4872 6.4872 6.6863 6.6863 6.8664 6.8664 6.9413 6.9413 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500-0.1449-0.5738 ( 8808 PWs) bands (ev): -39.3888 -39.3888 -39.3808 -39.3808 -20.4458 -20.4458 -20.4027 -20.4027 -19.0826 -19.0826 -19.0179 -19.0179 -18.9945 -18.9945 -18.9371 -18.9371 -11.8354 -11.8354 -11.6040 -11.6040 -11.5754 -11.5754 -11.4914 -11.4914 -11.4746 -11.4746 -11.3863 -11.3863 -1.2407 -1.2407 -0.9036 -0.9036 -0.8116 -0.8116 -0.7236 -0.7236 -0.6457 -0.6457 -0.5726 -0.5726 -0.4410 -0.4410 -0.3060 -0.3060 -0.1948 -0.1948 0.1597 0.1597 0.2713 0.2713 0.3325 0.3325 0.4823 0.4823 0.5669 0.5669 0.6118 0.6118 0.7869 0.7869 0.8361 0.8361 0.8646 0.8646 6.1422 6.1422 6.1944 6.1944 6.4230 6.4230 6.6688 6.6688 6.8138 6.8138 6.9396 6.9396 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500-0.1449-0.2869 ( 8838 PWs) bands (ev): -39.3888 -39.3888 -39.3808 -39.3808 -20.4458 -20.4458 -20.4025 -20.4025 -19.0825 -19.0825 -19.0177 -19.0177 -18.9943 -18.9943 -18.9371 -18.9371 -11.9002 -11.9002 -11.6074 -11.6074 -11.5561 -11.5561 -11.4982 -11.4982 -11.4291 -11.4291 -11.3724 -11.3724 -1.2529 -1.2529 -1.0579 -1.0579 -0.8016 -0.8016 -0.7137 -0.7137 -0.6272 -0.6272 -0.5649 -0.5649 -0.4305 -0.4305 -0.3047 -0.3047 -0.2780 -0.2780 0.1113 0.1113 0.2605 0.2605 0.4172 0.4172 0.5267 0.5267 0.6373 0.6373 0.6884 0.6884 0.7506 0.7506 0.8452 0.8452 0.9441 0.9441 6.0949 6.0949 6.2645 6.2645 6.4872 6.4872 6.6863 6.6863 6.8664 6.8664 6.9413 6.9413 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.5000-0.2865 0.1914 ( 8822 PWs) bands (ev): -39.3867 -39.3867 -39.3828 -39.3828 -20.4342 -20.4342 -20.4142 -20.4142 -19.0629 -19.0629 -19.0419 -19.0419 -18.9794 -18.9794 -18.9474 -18.9474 -11.8143 -11.8143 -11.7165 -11.7165 -11.5608 -11.5608 -11.5255 -11.5255 -11.3994 -11.3994 -11.3495 -11.3495 -1.0937 -1.0937 -1.0361 -1.0361 -0.8871 -0.8871 -0.7741 -0.7741 -0.6159 -0.6159 -0.6048 -0.6048 -0.4136 -0.4136 -0.1306 -0.1306 -0.0639 -0.0639 -0.0493 -0.0493 0.1758 0.1758 0.2824 0.2824 0.4693 0.4693 0.5824 0.5824 0.5983 0.5983 0.8179 0.8179 0.8565 0.8565 0.9292 0.9292 6.1491 6.1491 6.1533 6.1533 6.4726 6.4726 6.6001 6.6001 7.0390 7.0390 7.1468 7.1468 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.5000-0.2865 0.4783 ( 8825 PWs) bands (ev): -39.3867 -39.3867 -39.3828 -39.3828 -20.4343 -20.4343 -20.4143 -20.4143 -19.0631 -19.0631 -19.0421 -19.0421 -18.9795 -18.9795 -18.9475 -18.9475 -11.7830 -11.7830 -11.6868 -11.6868 -11.5921 -11.5921 -11.4946 -11.4946 -11.4369 -11.4369 -11.3729 -11.3729 -1.2429 -1.2429 -1.0149 -1.0149 -0.8705 -0.8705 -0.8098 -0.8098 -0.6280 -0.6280 -0.5712 -0.5712 -0.3541 -0.3541 -0.2055 -0.2055 -0.0687 -0.0687 0.0022 0.0022 0.2253 0.2253 0.2856 0.2856 0.4838 0.4838 0.5782 0.5782 0.7592 0.7592 0.7897 0.7897 0.8389 0.8389 0.9577 0.9577 6.0274 6.0274 6.0874 6.0874 6.4426 6.4426 6.5954 6.5954 6.9992 6.9992 7.1377 7.1377 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.5000-0.2865-0.3825 ( 8832 PWs) bands (ev): -39.3867 -39.3867 -39.3828 -39.3828 -20.4344 -20.4344 -20.4144 -20.4144 -19.0632 -19.0632 -19.0424 -19.0424 -18.9796 -18.9796 -18.9476 -18.9476 -11.7443 -11.7443 -11.6559 -11.6559 -11.5956 -11.5956 -11.5116 -11.5116 -11.4571 -11.4571 -11.4023 -11.4023 -1.3457 -1.3457 -1.0057 -1.0057 -0.9223 -0.9223 -0.7731 -0.7731 -0.6596 -0.6596 -0.5385 -0.5385 -0.2984 -0.2984 -0.2551 -0.2551 -0.0565 -0.0565 0.0291 0.0291 0.1914 0.1914 0.3704 0.3704 0.4778 0.4778 0.6211 0.6211 0.6976 0.6976 0.8431 0.8431 0.9208 0.9208 0.9731 0.9731 5.9178 5.9178 6.0291 6.0291 6.4252 6.4252 6.5679 6.5679 6.9725 6.9725 7.1133 7.1133 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.5000 0.0017 0.0957 ( 8827 PWs) bands (ev): -39.3865 -39.3865 -39.3830 -39.3830 -20.4339 -20.4339 -20.4145 -20.4145 -19.0710 -19.0710 -19.0243 -19.0243 -18.9919 -18.9919 -18.9444 -18.9444 -11.8384 -11.8384 -11.6637 -11.6637 -11.6041 -11.6041 -11.4923 -11.4923 -11.4086 -11.4086 -11.3589 -11.3589 -1.1376 -1.1376 -1.0428 -1.0428 -0.8543 -0.8543 -0.7603 -0.7603 -0.6415 -0.6415 -0.5819 -0.5819 -0.4533 -0.4533 -0.3530 -0.3530 -0.0638 -0.0638 0.1089 0.1089 0.1724 0.1724 0.3914 0.3914 0.4916 0.4916 0.6108 0.6108 0.6727 0.6727 0.7239 0.7239 0.8660 0.8660 0.9566 0.9566 5.9567 5.9567 6.2079 6.2079 6.4455 6.4455 6.7388 6.7388 7.0645 7.0645 7.1298 7.1298 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.5000 0.0017 0.3826 ( 8853 PWs) bands (ev): -39.3865 -39.3865 -39.3830 -39.3830 -20.4339 -20.4339 -20.4147 -20.4147 -19.0712 -19.0712 -19.0245 -19.0245 -18.9921 -18.9921 -18.9445 -18.9445 -11.7899 -11.7899 -11.6676 -11.6676 -11.6278 -11.6278 -11.4698 -11.4698 -11.4344 -11.4344 -11.3764 -11.3764 -1.1089 -1.1089 -1.0113 -1.0113 -0.9529 -0.9529 -0.8497 -0.8497 -0.6702 -0.6702 -0.5099 -0.5099 -0.3800 -0.3800 -0.2609 -0.2609 -0.0494 -0.0494 0.1306 0.1306 0.2527 0.2527 0.3827 0.3827 0.4878 0.4878 0.5682 0.5682 0.6488 0.6488 0.6909 0.6909 0.8205 0.8205 0.8874 0.8874 6.0276 6.0276 6.0710 6.0710 6.4268 6.4268 6.7514 6.7514 7.0418 7.0418 7.0772 7.0772 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.5000 0.0017-0.4782 ( 8847 PWs) bands (ev): -39.3865 -39.3865 -39.3830 -39.3830 -20.4340 -20.4340 -20.4148 -20.4148 -19.0714 -19.0714 -19.0247 -19.0247 -18.9921 -18.9921 -18.9446 -18.9446 -11.7467 -11.7467 -11.6378 -11.6378 -11.6238 -11.6238 -11.5018 -11.5018 -11.4764 -11.4764 -11.3799 -11.3799 -1.2211 -1.2211 -1.0027 -1.0027 -0.9072 -0.9072 -0.7955 -0.7955 -0.7423 -0.7423 -0.6136 -0.6136 -0.3699 -0.3699 -0.2207 -0.2207 -0.0402 -0.0402 0.0919 0.0919 0.3095 0.3095 0.4422 0.4422 0.4880 0.4880 0.6175 0.6175 0.6840 0.6840 0.7192 0.7192 0.8605 0.8605 0.8928 0.8928 5.9591 5.9591 5.9853 5.9853 6.3879 6.3879 6.7426 6.7426 6.9725 6.9725 6.9973 6.9973 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.5000 0.0017-0.1912 ( 8847 PWs) bands (ev): -39.3865 -39.3865 -39.3830 -39.3830 -20.4340 -20.4340 -20.4146 -20.4146 -19.0712 -19.0712 -19.0246 -19.0246 -18.9920 -18.9920 -18.9445 -18.9445 -11.8043 -11.8043 -11.6315 -11.6315 -11.6099 -11.6099 -11.5115 -11.5115 -11.4300 -11.4300 -11.3792 -11.3792 -1.2104 -1.2104 -1.0722 -1.0722 -0.8402 -0.8402 -0.7357 -0.7357 -0.6517 -0.6517 -0.5816 -0.5816 -0.5222 -0.5222 -0.3372 -0.3372 -0.0869 -0.0869 0.0882 0.0882 0.2649 0.2649 0.3764 0.3764 0.5666 0.5666 0.6103 0.6103 0.6707 0.6707 0.8059 0.8059 0.8775 0.8775 1.0034 1.0034 5.8964 5.8964 6.1152 6.1152 6.3928 6.3928 6.7301 6.7301 6.9817 6.9817 7.0487 7.0487 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.5000-0.8627 0.3828 ( 8808 PWs) bands (ev): -39.3863 -39.3863 -39.3832 -39.3832 -20.4335 -20.4335 -20.4149 -20.4149 -19.0667 -19.0667 -19.0377 -19.0377 -18.9724 -18.9724 -18.9548 -18.9548 -11.8438 -11.8438 -11.6414 -11.6414 -11.5923 -11.5923 -11.5366 -11.5366 -11.3931 -11.3931 -11.3586 -11.3586 -1.2987 -1.2987 -1.0402 -1.0402 -0.8736 -0.8736 -0.5918 -0.5918 -0.5752 -0.5752 -0.5628 -0.5628 -0.4881 -0.4881 -0.2408 -0.2408 -0.1360 -0.1360 0.0173 0.0173 0.1156 0.1156 0.3384 0.3384 0.4336 0.4336 0.6114 0.6114 0.7820 0.7820 0.8065 0.8065 0.8546 0.8546 1.0145 1.0145 5.7854 5.7854 6.2877 6.2877 6.5380 6.5380 6.6864 6.6864 7.1087 7.1087 7.1669 7.1669 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.5000-0.8627 0.6697 ( 8844 PWs) bands (ev): -39.3863 -39.3863 -39.3832 -39.3832 -20.4336 -20.4336 -20.4151 -20.4151 -19.0668 -19.0668 -19.0381 -19.0381 -18.9724 -18.9724 -18.9550 -18.9550 -11.7974 -11.7974 -11.6577 -11.6577 -11.6010 -11.6010 -11.5242 -11.5242 -11.4075 -11.4075 -11.3781 -11.3781 -1.2288 -1.2288 -0.9991 -0.9991 -0.8906 -0.8906 -0.8267 -0.8267 -0.6199 -0.6199 -0.5850 -0.5850 -0.3019 -0.3019 -0.1782 -0.1782 -0.1307 -0.1307 0.0205 0.0205 0.2238 0.2238 0.3083 0.3083 0.4551 0.4551 0.5141 0.5141 0.7542 0.7542 0.8095 0.8095 0.8960 0.8960 0.9217 0.9217 5.8991 5.8991 6.1696 6.1696 6.4526 6.4526 6.6522 6.6522 7.0154 7.0154 7.1455 7.1455 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.5000-0.8627-0.1911 ( 8830 PWs) bands (ev): -39.3863 -39.3863 -39.3832 -39.3832 -20.4336 -20.4336 -20.4152 -20.4152 -19.0668 -19.0668 -19.0385 -19.0385 -18.9724 -18.9724 -18.9551 -18.9551 -11.7347 -11.7347 -11.6727 -11.6727 -11.6063 -11.6063 -11.5181 -11.5181 -11.4696 -11.4696 -11.3647 -11.3647 -1.1599 -1.1599 -1.0350 -1.0350 -0.9508 -0.9508 -0.7934 -0.7934 -0.6278 -0.6278 -0.5875 -0.5875 -0.2718 -0.2718 -0.1832 -0.1832 -0.1233 -0.1233 0.0401 0.0401 0.1826 0.1826 0.3538 0.3538 0.5181 0.5181 0.5536 0.5536 0.6751 0.6751 0.7703 0.7703 0.8279 0.8279 0.9316 0.9316 6.0073 6.0073 6.0601 6.0601 6.3569 6.3569 6.6283 6.6283 6.9332 6.9332 7.1351 7.1351 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 the Fermi energy is 4.2809 ev ! total energy = -375.98989847 Ry Harris-Foulkes estimate = -375.98989847 Ry estimated scf accuracy < 4.9E-09 Ry The total energy is the sum of the following terms: one-electron contribution = -150.76474602 Ry hartree contribution = 93.97855194 Ry xc contribution = -101.03534131 Ry ewald contribution = -218.16836307 Ry smearing contrib. (-TS) = 0.00000000 Ry convergence has been achieved in 9 iterations Writing output data file YCl3.save init_run : 4.08s CPU 4.23s WALL ( 1 calls) electrons : 106.28s CPU 107.88s WALL ( 1 calls) Called by init_run: wfcinit : 3.70s CPU 3.79s WALL ( 1 calls) potinit : 0.03s CPU 0.04s WALL ( 1 calls) Called by electrons: c_bands : 90.17s CPU 91.53s WALL ( 10 calls) sum_band : 14.95s CPU 15.13s WALL ( 10 calls) v_of_rho : 0.04s CPU 0.05s WALL ( 10 calls) v_h : 0.00s CPU 0.00s WALL ( 10 calls) v_xc : 0.04s CPU 0.04s WALL ( 10 calls) newd : 1.16s CPU 1.17s WALL ( 10 calls) mix_rho : 0.03s CPU 0.03s WALL ( 10 calls) Called by c_bands: init_us_2 : 0.19s CPU 0.23s WALL ( 756 calls) cegterg : 86.46s CPU 87.69s WALL ( 360 calls) Called by sum_band: sum_band:bec : 3.19s CPU 3.19s WALL ( 360 calls) addusdens : 0.55s CPU 0.56s WALL ( 10 calls) Called by *egterg: h_psi : 59.64s CPU 60.84s WALL ( 1400 calls) s_psi : 6.00s CPU 5.88s WALL ( 1400 calls) g_psi : 0.08s CPU 0.07s WALL ( 1004 calls) cdiaghg : 17.58s CPU 17.36s WALL ( 1328 calls) cegterg:over : 2.59s CPU 2.73s WALL ( 1004 calls) cegterg:upda : 1.64s CPU 1.73s WALL ( 1004 calls) cegterg:last : 0.56s CPU 0.68s WALL ( 360 calls) cdiaghg:chol : 0.92s CPU 0.78s WALL ( 1328 calls) cdiaghg:inve : 0.43s CPU 0.48s WALL ( 1328 calls) cdiaghg:para : 0.96s CPU 0.95s WALL ( 2656 calls) Called by h_psi: h_psi:vloc : 50.77s CPU 51.82s WALL ( 1400 calls) h_psi:vnl : 8.78s CPU 8.91s WALL ( 1400 calls) add_vuspsi : 4.56s CPU 4.78s WALL ( 1400 calls) General routines calbec : 5.70s CPU 5.61s WALL ( 1760 calls) fft : 0.12s CPU 0.12s WALL ( 304 calls) ffts : 0.02s CPU 0.02s WALL ( 80 calls) fftw : 57.96s CPU 59.08s WALL ( 354864 calls) interpolate : 0.06s CPU 0.05s WALL ( 80 calls) Parallel routines fft_scatter : 36.80s CPU 37.57s WALL ( 355248 calls) PWSCF : 1m57.59s CPU 2m 1.84s WALL This run was terminated on: 8:25:59 31Jan2017 =------------------------------------------------------------------------------= JOB DONE. =------------------------------------------------------------------------------=