Program PWSCF v.5.1.1 starts on 25Oct2015 at 9:38:44 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 48 processors R & G space division: proc/nbgrp/npool/nimage = 48 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 Tl.rel-pbe-dn-rrkjus_psl.1.0.0.UPF: wavefunction(s) 6S 5D 5D renormalized file Sb.rel-pbe-n-rrkjus_psl.1.0.0.UPF: wavefunction(s) 5S renormalized Subspace diagonalization in iterative solution of the eigenvalue problem: a serial algorithm will be used Parallelization info -------------------- sticks: dense smooth PW G-vecs: dense smooth PW Min 50 37 10 1719 1100 171 Max 51 38 11 1723 1113 176 Sum 2407 1799 525 82583 53155 8345 bravais-lattice index = 14 lattice parameter (alat) = 11.3744 a.u. unit-cell volume = 1299.8772 (a.u.)^3 number of atoms/cell = 7 number of atomic types = 3 number of electrons = 62.00 number of Kohn-Sham states= 74 kinetic-energy cutoff = 45.0000 Ry charge density cutoff = 242.0000 Ry convergence threshold = 1.0E-08 mixing beta = 0.3000 number of iterations used = 8 plain mixing Exchange-correlation = PBE ( 1 4 3 4 0 0) Non magnetic calculation with spin-orbit celldm(1)= 11.374389 celldm(2)= 1.000000 celldm(3)= 1.000000 celldm(4)= -0.250530 celldm(5)= -0.250530 celldm(6)= -0.250530 crystal axes: (cart. coord. in units of alat) a(1) = ( 1.000000 0.000000 0.000000 ) a(2) = ( -0.250530 0.968109 0.000000 ) a(3) = ( -0.250530 -0.323616 0.912418 ) reciprocal axes: (cart. coord. in units 2 pi/alat) b(1) = ( 1.000000 0.258783 0.366363 ) b(2) = ( 0.000000 1.032942 0.366363 ) b(3) = ( 0.000000 0.000000 1.095989 ) PseudoPot. # 1 for S read from file: /home/autes/Pseudo/S.rel-pbe-n-rrkjus_psl.1.0.0.UPF MD5 check sum: 95f1324244b600346090892298cb4451 Pseudo is Ultrasoft + core correction, Zval = 6.0 Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9656 Using radial grid of 1151 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 Tl read from file: /home/autes/Pseudo/Tl.rel-pbe-dn-rrkjus_psl.1.0.0.UPF MD5 check sum: cd969aa200d2b9b89aab382fbbb9d684 Pseudo is Ultrasoft + core correction, Zval = 13.0 Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9656 Using radial grid of 1281 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 Sb read from file: /home/autes/Pseudo/Sb.rel-pbe-n-rrkjus_psl.1.0.0.UPF MD5 check sum: 6eab79124e5b154cf38452ae12125a85 Pseudo is Ultrasoft + core correction, Zval = 5.0 Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9656 Using radial grid of 1243 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 S 6.00 32.06500 S( 1.00) Tl 13.00 204.38330 Tl( 1.00) Sb 5.00 121.76000 Sb( 1.00) No symmetry 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 ) double point group C_1 (1) there are 2 classes and 1 irreducible representations the character table: E -E G_2 1.00 -1.00 the symmetry operations in each class: E 1 -E -1 Cartesian axes number of k points= 63 Fermi-Dirac smearing, width (Ry)= 0.0010 cart. coord. in units 2pi/alat k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0080000 k( 2) = ( 0.0000000 0.0000000 0.2191977), wk = 0.0160000 k( 3) = ( 0.0000000 0.0000000 0.4383954), wk = 0.0160000 k( 4) = ( 0.0000000 0.2065884 0.0732727), wk = 0.0160000 k( 5) = ( 0.0000000 0.2065884 0.2924704), wk = 0.0160000 k( 6) = ( 0.0000000 0.2065884 0.5116681), wk = 0.0160000 k( 7) = ( 0.0000000 0.2065884 -0.3651227), wk = 0.0160000 k( 8) = ( 0.0000000 0.2065884 -0.1459250), wk = 0.0160000 k( 9) = ( 0.0000000 0.4131767 0.1465454), wk = 0.0160000 k( 10) = ( 0.0000000 0.4131767 0.3657431), wk = 0.0160000 k( 11) = ( 0.0000000 0.4131767 0.5849408), wk = 0.0160000 k( 12) = ( 0.0000000 0.4131767 -0.2918500), wk = 0.0160000 k( 13) = ( 0.0000000 0.4131767 -0.0726523), wk = 0.0160000 k( 14) = ( 0.2000000 0.0517566 0.0732727), wk = 0.0160000 k( 15) = ( 0.2000000 0.0517566 0.2924704), wk = 0.0160000 k( 16) = ( 0.2000000 0.0517566 0.5116681), wk = 0.0160000 k( 17) = ( 0.2000000 0.0517566 -0.3651227), wk = 0.0160000 k( 18) = ( 0.2000000 0.0517566 -0.1459250), wk = 0.0160000 k( 19) = ( 0.2000000 0.2583450 0.1465454), wk = 0.0160000 k( 20) = ( 0.2000000 0.2583450 0.3657431), wk = 0.0160000 k( 21) = ( 0.2000000 0.2583450 0.5849408), wk = 0.0160000 k( 22) = ( 0.2000000 0.2583450 -0.2918500), wk = 0.0160000 k( 23) = ( 0.2000000 0.2583450 -0.0726523), wk = 0.0160000 k( 24) = ( 0.2000000 0.4649334 0.2198181), wk = 0.0160000 k( 25) = ( 0.2000000 0.4649334 0.4390158), wk = 0.0160000 k( 26) = ( 0.2000000 0.4649334 0.6582135), wk = 0.0160000 k( 27) = ( 0.2000000 0.4649334 -0.2185774), wk = 0.0160000 k( 28) = ( 0.2000000 0.4649334 0.0006204), wk = 0.0160000 k( 29) = ( 0.2000000 -0.3614201 -0.0732727), wk = 0.0160000 k( 30) = ( 0.2000000 -0.3614201 0.1459250), wk = 0.0160000 k( 31) = ( 0.2000000 -0.3614201 0.3651227), wk = 0.0160000 k( 32) = ( 0.2000000 -0.3614201 -0.5116681), wk = 0.0160000 k( 33) = ( 0.2000000 -0.3614201 -0.2924704), wk = 0.0160000 k( 34) = ( 0.2000000 -0.1548317 0.0000000), wk = 0.0160000 k( 35) = ( 0.2000000 -0.1548317 0.2191977), wk = 0.0160000 k( 36) = ( 0.2000000 -0.1548317 0.4383954), wk = 0.0160000 k( 37) = ( 0.2000000 -0.1548317 -0.4383954), wk = 0.0160000 k( 38) = ( 0.2000000 -0.1548317 -0.2191977), wk = 0.0160000 k( 39) = ( 0.4000000 0.1035133 0.1465454), wk = 0.0160000 k( 40) = ( 0.4000000 0.1035133 0.3657431), wk = 0.0160000 k( 41) = ( 0.4000000 0.1035133 0.5849408), wk = 0.0160000 k( 42) = ( 0.4000000 0.1035133 -0.2918500), wk = 0.0160000 k( 43) = ( 0.4000000 0.1035133 -0.0726523), wk = 0.0160000 k( 44) = ( 0.4000000 0.3101016 0.2198181), wk = 0.0160000 k( 45) = ( 0.4000000 0.3101016 0.4390158), wk = 0.0160000 k( 46) = ( 0.4000000 0.3101016 0.6582135), wk = 0.0160000 k( 47) = ( 0.4000000 0.3101016 -0.2185774), wk = 0.0160000 k( 48) = ( 0.4000000 0.3101016 0.0006204), wk = 0.0160000 k( 49) = ( 0.4000000 0.5166900 0.2930907), wk = 0.0160000 k( 50) = ( 0.4000000 0.5166900 0.5122885), wk = 0.0160000 k( 51) = ( 0.4000000 0.5166900 0.7314862), wk = 0.0160000 k( 52) = ( 0.4000000 0.5166900 -0.1453047), wk = 0.0160000 k( 53) = ( 0.4000000 0.5166900 0.0738930), wk = 0.0160000 k( 54) = ( 0.4000000 -0.3096634 0.0000000), wk = 0.0160000 k( 55) = ( 0.4000000 -0.3096634 0.2191977), wk = 0.0160000 k( 56) = ( 0.4000000 -0.3096634 0.4383954), wk = 0.0160000 k( 57) = ( 0.4000000 -0.3096634 -0.4383954), wk = 0.0160000 k( 58) = ( 0.4000000 -0.3096634 -0.2191977), wk = 0.0160000 k( 59) = ( 0.4000000 -0.1030751 0.0732727), wk = 0.0160000 k( 60) = ( 0.4000000 -0.1030751 0.2924704), wk = 0.0160000 k( 61) = ( 0.4000000 -0.1030751 0.5116681), wk = 0.0160000 k( 62) = ( 0.4000000 -0.1030751 -0.3651227), wk = 0.0160000 k( 63) = ( 0.4000000 -0.1030751 -0.1459250), wk = 0.0160000 cryst. coord. k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0080000 k( 2) = ( 0.0000000 0.0000000 0.2000000), wk = 0.0160000 k( 3) = ( 0.0000000 0.0000000 0.4000000), wk = 0.0160000 k( 4) = ( 0.0000000 0.2000000 0.0000000), wk = 0.0160000 k( 5) = ( 0.0000000 0.2000000 0.2000000), wk = 0.0160000 k( 6) = ( 0.0000000 0.2000000 0.4000000), wk = 0.0160000 k( 7) = ( 0.0000000 0.2000000 -0.4000000), wk = 0.0160000 k( 8) = ( 0.0000000 0.2000000 -0.2000000), wk = 0.0160000 k( 9) = ( 0.0000000 0.4000000 0.0000000), wk = 0.0160000 k( 10) = ( 0.0000000 0.4000000 0.2000000), wk = 0.0160000 k( 11) = ( 0.0000000 0.4000000 0.4000000), wk = 0.0160000 k( 12) = ( 0.0000000 0.4000000 -0.4000000), wk = 0.0160000 k( 13) = ( 0.0000000 0.4000000 -0.2000000), wk = 0.0160000 k( 14) = ( 0.2000000 0.0000000 -0.0000000), wk = 0.0160000 k( 15) = ( 0.2000000 0.0000000 0.2000000), wk = 0.0160000 k( 16) = ( 0.2000000 0.0000000 0.4000000), wk = 0.0160000 k( 17) = ( 0.2000000 0.0000000 -0.4000000), wk = 0.0160000 k( 18) = ( 0.2000000 0.0000000 -0.2000000), wk = 0.0160000 k( 19) = ( 0.2000000 0.2000000 -0.0000000), wk = 0.0160000 k( 20) = ( 0.2000000 0.2000000 0.2000000), wk = 0.0160000 k( 21) = ( 0.2000000 0.2000000 0.4000000), wk = 0.0160000 k( 22) = ( 0.2000000 0.2000000 -0.4000000), wk = 0.0160000 k( 23) = ( 0.2000000 0.2000000 -0.2000000), wk = 0.0160000 k( 24) = ( 0.2000000 0.4000000 0.0000000), wk = 0.0160000 k( 25) = ( 0.2000000 0.4000000 0.2000000), wk = 0.0160000 k( 26) = ( 0.2000000 0.4000000 0.4000000), wk = 0.0160000 k( 27) = ( 0.2000000 0.4000000 -0.4000000), wk = 0.0160000 k( 28) = ( 0.2000000 0.4000000 -0.2000000), wk = 0.0160000 k( 29) = ( 0.2000000 -0.4000000 -0.0000000), wk = 0.0160000 k( 30) = ( 0.2000000 -0.4000000 0.2000000), wk = 0.0160000 k( 31) = ( 0.2000000 -0.4000000 0.4000000), wk = 0.0160000 k( 32) = ( 0.2000000 -0.4000000 -0.4000000), wk = 0.0160000 k( 33) = ( 0.2000000 -0.4000000 -0.2000000), wk = 0.0160000 k( 34) = ( 0.2000000 -0.2000000 -0.0000000), wk = 0.0160000 k( 35) = ( 0.2000000 -0.2000000 0.2000000), wk = 0.0160000 k( 36) = ( 0.2000000 -0.2000000 0.4000000), wk = 0.0160000 k( 37) = ( 0.2000000 -0.2000000 -0.4000000), wk = 0.0160000 k( 38) = ( 0.2000000 -0.2000000 -0.2000000), wk = 0.0160000 k( 39) = ( 0.4000000 0.0000000 -0.0000000), wk = 0.0160000 k( 40) = ( 0.4000000 0.0000000 0.2000000), wk = 0.0160000 k( 41) = ( 0.4000000 0.0000000 0.4000000), wk = 0.0160000 k( 42) = ( 0.4000000 0.0000000 -0.4000000), wk = 0.0160000 k( 43) = ( 0.4000000 0.0000000 -0.2000000), wk = 0.0160000 k( 44) = ( 0.4000000 0.2000000 0.0000000), wk = 0.0160000 k( 45) = ( 0.4000000 0.2000000 0.2000000), wk = 0.0160000 k( 46) = ( 0.4000000 0.2000000 0.4000000), wk = 0.0160000 k( 47) = ( 0.4000000 0.2000000 -0.4000000), wk = 0.0160000 k( 48) = ( 0.4000000 0.2000000 -0.2000000), wk = 0.0160000 k( 49) = ( 0.4000000 0.4000000 -0.0000000), wk = 0.0160000 k( 50) = ( 0.4000000 0.4000000 0.2000000), wk = 0.0160000 k( 51) = ( 0.4000000 0.4000000 0.4000000), wk = 0.0160000 k( 52) = ( 0.4000000 0.4000000 -0.4000000), wk = 0.0160000 k( 53) = ( 0.4000000 0.4000000 -0.2000000), wk = 0.0160000 k( 54) = ( 0.4000000 -0.4000000 0.0000000), wk = 0.0160000 k( 55) = ( 0.4000000 -0.4000000 0.2000000), wk = 0.0160000 k( 56) = ( 0.4000000 -0.4000000 0.4000000), wk = 0.0160000 k( 57) = ( 0.4000000 -0.4000000 -0.4000000), wk = 0.0160000 k( 58) = ( 0.4000000 -0.4000000 -0.2000000), wk = 0.0160000 k( 59) = ( 0.4000000 -0.2000000 -0.0000000), wk = 0.0160000 k( 60) = ( 0.4000000 -0.2000000 0.2000000), wk = 0.0160000 k( 61) = ( 0.4000000 -0.2000000 0.4000000), wk = 0.0160000 k( 62) = ( 0.4000000 -0.2000000 -0.4000000), wk = 0.0160000 k( 63) = ( 0.4000000 -0.2000000 -0.2000000), wk = 0.0160000 Dense grid: 82583 G-vectors FFT dimensions: ( 60, 60, 60) Smooth grid: 53155 G-vectors FFT dimensions: ( 50, 50, 50) Largest allocated arrays est. size (Mb) dimensions Kohn-Sham Wavefunctions 0.33 Mb ( 288, 74) NL pseudopotentials 0.52 Mb ( 144, 238) Each V/rho on FFT grid 0.11 Mb ( 7200) Each G-vector array 0.01 Mb ( 1723) G-vector shells 0.01 Mb ( 1455) Largest temporary arrays est. size (Mb) dimensions Auxiliary wavefunctions 1.30 Mb ( 288, 296) Each subspace H/S matrix 1.34 Mb ( 296, 296) Each matrix 0.54 Mb ( 238, 2, 74) Arrays for rho mixing 0.88 Mb ( 7200, 8) Initial potential from superposition of free atoms starting charge 61.99337, renormalised to 62.00000 Starting wfc are 86 randomized atomic wfcs total cpu time spent up to now is 58.1 secs per-process dynamical memory: 69.0 Mb Self-consistent Calculation iteration # 1 ecut= 45.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 1.00E-02, avg # of iterations = 3.0 Threshold (ethr) on eigenvalues was too large: Diagonalizing with lowered threshold Davidson diagonalization with overlap ethr = 8.01E-04, avg # of iterations = 2.0 total cpu time spent up to now is 130.5 secs total energy = -432.21767232 Ry Harris-Foulkes estimate = -432.41963338 Ry estimated scf accuracy < 0.48199793 Ry iteration # 2 ecut= 45.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 7.77E-04, avg # of iterations = 2.0 total cpu time spent up to now is 170.3 secs total energy = -432.25481036 Ry Harris-Foulkes estimate = -432.28929140 Ry estimated scf accuracy < 0.12436281 Ry iteration # 3 ecut= 45.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 2.01E-04, avg # of iterations = 4.8 total cpu time spent up to now is 244.2 secs total energy = -431.37622543 Ry Harris-Foulkes estimate = -432.68293197 Ry estimated scf accuracy < 155.77859824 Ry iteration # 4 ecut= 45.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 2.01E-04, avg # of iterations = 4.0 total cpu time spent up to now is 302.8 secs total energy = -432.27906158 Ry Harris-Foulkes estimate = -432.28507821 Ry estimated scf accuracy < 0.18519378 Ry iteration # 5 ecut= 45.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 2.01E-04, avg # of iterations = 2.0 total cpu time spent up to now is 339.5 secs total energy = -432.28006318 Ry Harris-Foulkes estimate = -432.28625928 Ry estimated scf accuracy < 0.25445816 Ry iteration # 6 ecut= 45.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 2.01E-04, avg # of iterations = 2.0 total cpu time spent up to now is 378.3 secs total energy = -432.28290550 Ry Harris-Foulkes estimate = -432.28300249 Ry estimated scf accuracy < 0.00133312 Ry iteration # 7 ecut= 45.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 2.15E-06, avg # of iterations = 5.5 total cpu time spent up to now is 437.7 secs total energy = -432.28164496 Ry Harris-Foulkes estimate = -432.28459814 Ry estimated scf accuracy < 0.14609960 Ry iteration # 8 ecut= 45.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 2.15E-06, avg # of iterations = 3.0 total cpu time spent up to now is 483.6 secs total energy = -432.28316143 Ry Harris-Foulkes estimate = -432.28318933 Ry estimated scf accuracy < 0.00265712 Ry iteration # 9 ecut= 45.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 2.15E-06, avg # of iterations = 1.0 total cpu time spent up to now is 520.0 secs total energy = -432.28317725 Ry Harris-Foulkes estimate = -432.28318343 Ry estimated scf accuracy < 0.00123105 Ry iteration # 10 ecut= 45.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 1.99E-06, avg # of iterations = 2.0 total cpu time spent up to now is 560.9 secs total energy = -432.28317285 Ry Harris-Foulkes estimate = -432.28321624 Ry estimated scf accuracy < 0.00303823 Ry iteration # 11 ecut= 45.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 1.99E-06, avg # of iterations = 2.0 total cpu time spent up to now is 598.7 secs total energy = -432.28319851 Ry Harris-Foulkes estimate = -432.28319690 Ry estimated scf accuracy < 0.00029442 Ry iteration # 12 ecut= 45.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 4.75E-07, avg # of iterations = 1.0 negative rho (up, down): 1.001E-06 0.000E+00 total cpu time spent up to now is 633.8 secs total energy = -432.28319640 Ry Harris-Foulkes estimate = -432.28320127 Ry estimated scf accuracy < 0.00037992 Ry iteration # 13 ecut= 45.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 4.75E-07, avg # of iterations = 1.7 negative rho (up, down): 2.951E-06 0.000E+00 total cpu time spent up to now is 668.9 secs total energy = -432.28320178 Ry Harris-Foulkes estimate = -432.28320111 Ry estimated scf accuracy < 0.00000644 Ry iteration # 14 ecut= 45.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 1.04E-08, avg # of iterations = 2.5 negative rho (up, down): 3.357E-06 0.000E+00 total cpu time spent up to now is 712.3 secs total energy = -432.28319937 Ry Harris-Foulkes estimate = -432.28320604 Ry estimated scf accuracy < 0.00034638 Ry iteration # 15 ecut= 45.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 1.04E-08, avg # of iterations = 2.0 negative rho (up, down): 3.972E-06 0.000E+00 total cpu time spent up to now is 753.1 secs total energy = -432.28320308 Ry Harris-Foulkes estimate = -432.28320308 Ry estimated scf accuracy < 0.00001201 Ry iteration # 16 ecut= 45.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 1.04E-08, avg # of iterations = 2.0 negative rho (up, down): 4.922E-06 0.000E+00 total cpu time spent up to now is 794.8 secs total energy = -432.28320347 Ry Harris-Foulkes estimate = -432.28320325 Ry estimated scf accuracy < 0.00000052 Ry iteration # 17 ecut= 45.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 8.47E-10, avg # of iterations = 2.0 negative rho (up, down): 5.749E-06 0.000E+00 total cpu time spent up to now is 834.7 secs total energy = -432.28320348 Ry Harris-Foulkes estimate = -432.28320371 Ry estimated scf accuracy < 0.00001899 Ry iteration # 18 ecut= 45.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 8.47E-10, avg # of iterations = 2.0 negative rho (up, down): 7.184E-06 0.000E+00 total cpu time spent up to now is 871.6 secs total energy = -432.28320389 Ry Harris-Foulkes estimate = -432.28320370 Ry estimated scf accuracy < 0.00000060 Ry iteration # 19 ecut= 45.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 8.47E-10, avg # of iterations = 2.0 negative rho (up, down): 9.560E-06 0.000E+00 total cpu time spent up to now is 908.4 secs total energy = -432.28320413 Ry Harris-Foulkes estimate = -432.28320393 Ry estimated scf accuracy < 0.00000051 Ry iteration # 20 ecut= 45.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 8.22E-10, avg # of iterations = 2.0 negative rho (up, down): 8.797E-06 0.000E+00 total cpu time spent up to now is 946.4 secs total energy = -432.28320409 Ry Harris-Foulkes estimate = -432.28320421 Ry estimated scf accuracy < 0.00000194 Ry iteration # 21 ecut= 45.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 8.22E-10, avg # of iterations = 2.0 negative rho (up, down): 9.147E-06 0.000E+00 total cpu time spent up to now is 984.8 secs total energy = -432.28320409 Ry Harris-Foulkes estimate = -432.28320419 Ry estimated scf accuracy < 0.00000603 Ry iteration # 22 ecut= 45.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 8.22E-10, avg # of iterations = 2.0 negative rho (up, down): 1.021E-05 0.000E+00 total cpu time spent up to now is 1020.5 secs total energy = -432.28320417 Ry Harris-Foulkes estimate = -432.28320423 Ry estimated scf accuracy < 0.00000713 Ry iteration # 23 ecut= 45.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 8.22E-10, avg # of iterations = 2.0 negative rho (up, down): 1.101E-05 0.000E+00 total cpu time spent up to now is 1056.2 secs total energy = -432.28320429 Ry Harris-Foulkes estimate = -432.28320425 Ry estimated scf accuracy < 0.00000020 Ry iteration # 24 ecut= 45.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 3.29E-10, avg # of iterations = 2.0 negative rho (up, down): 1.189E-05 0.000E+00 total cpu time spent up to now is 1092.5 secs total energy = -432.28320433 Ry Harris-Foulkes estimate = -432.28320432 Ry estimated scf accuracy < 0.00000093 Ry iteration # 25 ecut= 45.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 3.29E-10, avg # of iterations = 2.0 negative rho (up, down): 1.211E-05 0.000E+00 total cpu time spent up to now is 1127.8 secs total energy = -432.28320435 Ry Harris-Foulkes estimate = -432.28320436 Ry estimated scf accuracy < 0.00000083 Ry iteration # 26 ecut= 45.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 3.29E-10, avg # of iterations = 2.0 negative rho (up, down): 1.198E-05 0.000E+00 total cpu time spent up to now is 1161.4 secs total energy = -432.28320435 Ry Harris-Foulkes estimate = -432.28320436 Ry estimated scf accuracy < 0.00000011 Ry iteration # 27 ecut= 45.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 1.71E-10, avg # of iterations = 2.0 negative rho (up, down): 1.170E-05 0.000E+00 total cpu time spent up to now is 1194.6 secs total energy = -432.28320434 Ry Harris-Foulkes estimate = -432.28320436 Ry estimated scf accuracy < 0.00000013 Ry iteration # 28 ecut= 45.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 1.71E-10, avg # of iterations = 2.0 negative rho (up, down): 1.298E-05 0.000E+00 total cpu time spent up to now is 1229.6 secs total energy = -432.28320436 Ry Harris-Foulkes estimate = -432.28320435 Ry estimated scf accuracy < 0.00000096 Ry iteration # 29 ecut= 45.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 1.71E-10, avg # of iterations = 2.0 negative rho (up, down): 1.251E-05 0.000E+00 total cpu time spent up to now is 1266.6 secs total energy = -432.28320437 Ry Harris-Foulkes estimate = -432.28320439 Ry estimated scf accuracy < 0.00000048 Ry iteration # 30 ecut= 45.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 1.71E-10, avg # of iterations = 2.0 negative rho (up, down): 1.314E-05 0.000E+00 total cpu time spent up to now is 1303.0 secs total energy = -432.28320439 Ry Harris-Foulkes estimate = -432.28320438 Ry estimated scf accuracy < 0.00000015 Ry iteration # 31 ecut= 45.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 1.71E-10, avg # of iterations = 2.0 negative rho (up, down): 1.360E-05 0.000E+00 total cpu time spent up to now is 1338.9 secs total energy = -432.28320440 Ry Harris-Foulkes estimate = -432.28320440 Ry estimated scf accuracy < 0.00000030 Ry iteration # 32 ecut= 45.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 1.71E-10, avg # of iterations = 2.0 negative rho (up, down): 1.238E-05 0.000E+00 total cpu time spent up to now is 1373.6 secs total energy = -432.28320435 Ry Harris-Foulkes estimate = -432.28320440 Ry estimated scf accuracy < 0.00000023 Ry iteration # 33 ecut= 45.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 1.71E-10, avg # of iterations = 2.0 negative rho (up, down): 1.293E-05 0.000E+00 total cpu time spent up to now is 1413.3 secs total energy = -432.28320438 Ry Harris-Foulkes estimate = -432.28320437 Ry estimated scf accuracy < 0.00000010 Ry iteration # 34 ecut= 45.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 1.69E-10, avg # of iterations = 2.0 negative rho (up, down): 1.313E-05 0.000E+00 total cpu time spent up to now is 1447.9 secs total energy = -432.28320439 Ry Harris-Foulkes estimate = -432.28320439 Ry estimated scf accuracy < 0.00000035 Ry iteration # 35 ecut= 45.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 1.69E-10, avg # of iterations = 2.0 negative rho (up, down): 1.312E-05 0.000E+00 total cpu time spent up to now is 1481.4 secs total energy = -432.28320439 Ry Harris-Foulkes estimate = -432.28320439 Ry estimated scf accuracy < 0.00000016 Ry iteration # 36 ecut= 45.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 1.69E-10, avg # of iterations = 2.0 negative rho (up, down): 1.313E-05 0.000E+00 total cpu time spent up to now is 1514.4 secs total energy = -432.28320439 Ry Harris-Foulkes estimate = -432.28320439 Ry estimated scf accuracy < 0.00000002 Ry iteration # 37 ecut= 45.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 3.86E-11, avg # of iterations = 2.0 negative rho (up, down): 1.337E-05 0.000E+00 total cpu time spent up to now is 1549.4 secs total energy = -432.28320440 Ry Harris-Foulkes estimate = -432.28320439 Ry estimated scf accuracy < 0.00000004 Ry iteration # 38 ecut= 45.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 3.86E-11, avg # of iterations = 2.0 negative rho (up, down): 1.348E-05 0.000E+00 total cpu time spent up to now is 1584.3 secs total energy = -432.28320440 Ry Harris-Foulkes estimate = -432.28320440 Ry estimated scf accuracy < 0.00000015 Ry iteration # 39 ecut= 45.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 3.86E-11, avg # of iterations = 2.0 negative rho (up, down): 1.336E-05 0.000E+00 total cpu time spent up to now is 1618.9 secs total energy = -432.28320440 Ry Harris-Foulkes estimate = -432.28320440 Ry estimated scf accuracy < 0.00000004 Ry iteration # 40 ecut= 45.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 3.86E-11, avg # of iterations = 2.0 negative rho (up, down): 1.357E-05 0.000E+00 total cpu time spent up to now is 1652.3 secs total energy = -432.28320440 Ry Harris-Foulkes estimate = -432.28320440 Ry estimated scf accuracy < 0.00000003 Ry iteration # 41 ecut= 45.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 3.86E-11, avg # of iterations = 2.0 negative rho (up, down): 1.368E-05 0.000E+00 total cpu time spent up to now is 1688.2 secs total energy = -432.28320440 Ry Harris-Foulkes estimate = -432.28320440 Ry estimated scf accuracy < 0.00000003 Ry iteration # 42 ecut= 45.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 3.86E-11, avg # of iterations = 2.0 negative rho (up, down): 1.326E-05 0.000E+00 total cpu time spent up to now is 1723.7 secs total energy = -432.28320439 Ry Harris-Foulkes estimate = -432.28320440 Ry estimated scf accuracy < 0.00000003 Ry iteration # 43 ecut= 45.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 3.86E-11, avg # of iterations = 2.0 negative rho (up, down): 1.379E-05 0.000E+00 total cpu time spent up to now is 1761.6 secs total energy = -432.28320440 Ry Harris-Foulkes estimate = -432.28320440 Ry estimated scf accuracy < 0.00000018 Ry iteration # 44 ecut= 45.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 3.86E-11, avg # of iterations = 2.0 negative rho (up, down): 1.378E-05 0.000E+00 total cpu time spent up to now is 1798.4 secs total energy = -432.28320440 Ry Harris-Foulkes estimate = -432.28320441 Ry estimated scf accuracy < 0.00000011 Ry iteration # 45 ecut= 45.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 3.86E-11, avg # of iterations = 2.0 negative rho (up, down): 1.367E-05 0.000E+00 total cpu time spent up to now is 1832.7 secs total energy = -432.28320440 Ry Harris-Foulkes estimate = -432.28320441 Ry estimated scf accuracy < 0.00000005 Ry iteration # 46 ecut= 45.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 3.86E-11, avg # of iterations = 2.0 negative rho (up, down): 1.368E-05 0.000E+00 total cpu time spent up to now is 1865.8 secs total energy = -432.28320440 Ry Harris-Foulkes estimate = -432.28320440 Ry estimated scf accuracy < 0.00000001 Ry iteration # 47 ecut= 45.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 1.85E-11, avg # of iterations = 2.0 negative rho (up, down): 1.387E-05 0.000E+00 total cpu time spent up to now is 1899.1 secs total energy = -432.28320441 Ry Harris-Foulkes estimate = -432.28320440 Ry estimated scf accuracy < 0.00000002 Ry iteration # 48 ecut= 45.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 1.85E-11, avg # of iterations = 2.0 negative rho (up, down): 1.388E-05 0.000E+00 total cpu time spent up to now is 1933.5 secs total energy = -432.28320441 Ry Harris-Foulkes estimate = -432.28320441 Ry estimated scf accuracy < 0.00000004 Ry iteration # 49 ecut= 45.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 1.85E-11, avg # of iterations = 2.0 negative rho (up, down): 1.426E-05 0.000E+00 total cpu time spent up to now is 1966.7 secs End of self-consistent calculation k = 0.0000 0.0000 0.0000 ( 6639 PWs) bands (ev): -6.7189 -6.7189 -5.4378 -5.4378 -5.4155 -5.4155 -5.1497 -5.1497 -5.1464 -5.1464 -5.1243 -5.1243 -5.1046 -5.1046 -4.7236 -4.7236 -4.6880 -4.6880 -3.0108 -3.0108 -3.0097 -3.0097 -3.0042 -3.0042 -2.9768 -2.9768 -2.9050 -2.9050 -2.8965 -2.8965 -2.8695 -2.8695 -2.8342 -2.8342 -2.7803 -2.7803 -1.0417 -1.0417 1.0736 1.0736 1.6544 1.6544 1.7288 1.7288 2.7615 2.7615 2.8578 2.8578 3.1619 3.1619 4.1071 4.1071 4.6916 4.6916 4.8276 4.8276 5.7349 5.7349 5.8607 5.8607 6.3115 6.3115 8.5031 8.5031 8.7873 8.7873 9.3971 9.3971 10.9973 10.9973 11.2546 11.2546 11.3786 11.3786 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.0000 0.2192 ( 6596 PWs) bands (ev): -6.6592 -6.6563 -5.4637 -5.4349 -5.4161 -5.3893 -5.1520 -5.1478 -5.1449 -5.1418 -5.1266 -5.1207 -5.1114 -5.1000 -4.8177 -4.7647 -4.7319 -4.6747 -3.0272 -3.0177 -3.0159 -3.0015 -2.9995 -2.9886 -2.9765 -2.9677 -2.9306 -2.9287 -2.9150 -2.8901 -2.8822 -2.8626 -2.8450 -2.8320 -2.7989 -2.7652 -1.1461 -1.1420 0.9749 0.9798 1.5373 1.5472 1.7794 1.7844 2.8913 2.8963 3.0527 3.0678 3.4254 3.4495 4.0760 4.1311 4.9123 4.9671 5.0628 5.0807 5.6038 5.6217 5.7657 5.7806 6.1284 6.1684 8.2468 8.4675 8.7981 8.9806 9.3125 9.5481 10.1527 10.1698 10.6377 10.7305 11.0122 11.1028 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.0000 0.4384 ( 6644 PWs) bands (ev): -6.5448 -6.5422 -5.4954 -5.4735 -5.3891 -5.3698 -5.1526 -5.1464 -5.1453 -5.1416 -5.1227 -5.1179 -5.1091 -5.0976 -4.9255 -4.8826 -4.7502 -4.7145 -3.0362 -3.0293 -3.0127 -3.0045 -3.0000 -2.9954 -2.9725 -2.9580 -2.9422 -2.9375 -2.9116 -2.8994 -2.8948 -2.8743 -2.8647 -2.8616 -2.7902 -2.7698 -1.2712 -1.2702 0.7881 0.7905 1.3597 1.3647 1.9398 1.9413 2.9485 2.9524 3.4055 3.4166 4.2250 4.2285 4.3350 4.3793 4.9984 5.0355 5.1140 5.1616 5.3905 5.4190 5.6646 5.6939 6.1127 6.1229 7.9606 8.1513 8.6207 8.6492 8.8728 9.0467 10.0799 10.1105 10.4121 10.4460 10.6941 10.8299 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.2066 0.0733 ( 6596 PWs) bands (ev): -6.6592 -6.6563 -5.4637 -5.4349 -5.4161 -5.3893 -5.1520 -5.1478 -5.1449 -5.1418 -5.1266 -5.1207 -5.1114 -5.1000 -4.8177 -4.7647 -4.7319 -4.6747 -3.0272 -3.0177 -3.0159 -3.0015 -2.9995 -2.9886 -2.9765 -2.9677 -2.9306 -2.9287 -2.9150 -2.8901 -2.8822 -2.8626 -2.8450 -2.8320 -2.7989 -2.7652 -1.1461 -1.1420 0.9749 0.9798 1.5373 1.5472 1.7794 1.7844 2.8913 2.8963 3.0527 3.0678 3.4254 3.4495 4.0760 4.1311 4.9123 4.9671 5.0628 5.0807 5.6038 5.6217 5.7657 5.7806 6.1284 6.1684 8.2468 8.4675 8.7981 8.9806 9.3125 9.5481 10.1527 10.1698 10.6377 10.7305 11.0122 11.1028 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.2066 0.2925 ( 6612 PWs) bands (ev): -6.5871 -6.5838 -5.4742 -5.4391 -5.3992 -5.3916 -5.1506 -5.1438 -5.1363 -5.1361 -5.1275 -5.1177 -5.1123 -5.0996 -4.8619 -4.8567 -4.7635 -4.7059 -3.0252 -3.0214 -3.0120 -3.0096 -3.0029 -2.9817 -2.9663 -2.9567 -2.9357 -2.9281 -2.9274 -2.9119 -2.8829 -2.8812 -2.8697 -2.8366 -2.7989 -2.7917 -1.2818 -1.2751 0.9959 0.9989 1.4539 1.4634 1.5814 1.5891 3.1220 3.1330 3.4454 3.4849 3.8315 3.8834 4.4838 4.4931 4.7549 4.7992 5.1067 5.1230 5.3594 5.3767 5.9373 5.9977 6.0366 6.0628 7.6167 8.1669 8.6459 8.9350 9.3645 9.4848 9.7350 9.7527 9.9814 10.0726 10.3970 10.5730 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.2066 0.5117 ( 6626 PWs) bands (ev): -6.4859 -6.4826 -5.5044 -5.4747 -5.4014 -5.3797 -5.1517 -5.1465 -5.1424 -5.1321 -5.1236 -5.1163 -5.1022 -5.0920 -4.9507 -4.9272 -4.7856 -4.7474 -3.0349 -3.0220 -3.0197 -3.0091 -2.9944 -2.9883 -2.9675 -2.9552 -2.9458 -2.9338 -2.9185 -2.9087 -2.8938 -2.8897 -2.8683 -2.8384 -2.8206 -2.7800 -1.3506 -1.3404 0.7905 0.7930 1.3575 1.3687 1.7602 1.7846 3.1944 3.2006 3.5114 3.5457 4.2980 4.3480 4.5545 4.5875 4.7767 4.8459 5.1158 5.1648 5.2848 5.3111 5.7940 5.8471 6.2176 6.2527 7.8749 8.2986 8.5092 8.6917 9.0688 9.4652 9.5640 9.7317 9.9768 10.1580 10.5582 10.7436 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.2066-0.3651 ( 6636 PWs) bands (ev): -6.5095 -6.5040 -5.5018 -5.4822 -5.4128 -5.3738 -5.1577 -5.1497 -5.1431 -5.1364 -5.1293 -5.1173 -5.1055 -5.0920 -4.9396 -4.8874 -4.7701 -4.7329 -3.0372 -3.0274 -3.0204 -3.0050 -2.9932 -2.9886 -2.9718 -2.9586 -2.9514 -2.9405 -2.9155 -2.9037 -2.8876 -2.8742 -2.8565 -2.8305 -2.7902 -2.7731 -1.2799 -1.2698 0.6992 0.7034 1.4223 1.4366 2.0592 2.0907 2.8260 2.8654 3.0930 3.1772 4.0256 4.0743 4.2132 4.2360 4.9218 5.0125 5.3176 5.3815 5.6655 5.7023 5.7393 5.7650 6.1120 6.1517 8.3101 8.6829 8.8193 8.9847 9.2947 9.6193 9.8166 9.9513 10.3074 10.3739 10.6972 10.9981 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.2066-0.1459 ( 6603 PWs) bands (ev): -6.6193 -6.6142 -5.4704 -5.4504 -5.4214 -5.3840 -5.1566 -5.1500 -5.1445 -5.1424 -5.1289 -5.1167 -5.1143 -5.0962 -4.8525 -4.7993 -4.7282 -4.6968 -3.0340 -3.0217 -3.0189 -2.9984 -2.9960 -2.9856 -2.9725 -2.9666 -2.9546 -2.9275 -2.9198 -2.9085 -2.8742 -2.8616 -2.8372 -2.8194 -2.7880 -2.7540 -1.1631 -1.1531 0.8221 0.8282 1.5925 1.6133 2.0930 2.1197 2.5990 2.6182 2.8467 2.9064 3.4092 3.4894 4.0692 4.1043 4.9016 4.9900 5.3809 5.4194 5.5318 5.6138 5.7406 5.7670 6.2049 6.2269 8.3636 8.6083 9.1576 9.3522 9.6482 9.7819 10.0544 10.1688 10.6458 10.8312 11.0276 11.1541 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.4132 0.1465 ( 6644 PWs) bands (ev): -6.5448 -6.5422 -5.4954 -5.4735 -5.3891 -5.3698 -5.1526 -5.1464 -5.1453 -5.1416 -5.1227 -5.1179 -5.1091 -5.0976 -4.9255 -4.8826 -4.7502 -4.7145 -3.0362 -3.0293 -3.0127 -3.0045 -3.0000 -2.9954 -2.9725 -2.9580 -2.9422 -2.9375 -2.9116 -2.8994 -2.8948 -2.8743 -2.8647 -2.8616 -2.7902 -2.7698 -1.2712 -1.2702 0.7881 0.7905 1.3597 1.3647 1.9398 1.9413 2.9485 2.9524 3.4055 3.4166 4.2250 4.2285 4.3350 4.3793 4.9984 5.0355 5.1140 5.1616 5.3905 5.4190 5.6646 5.6939 6.1127 6.1229 7.9606 8.1513 8.6207 8.6492 8.8728 9.0467 10.0799 10.1105 10.4121 10.4460 10.6941 10.8299 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.4132 0.3657 ( 6626 PWs) bands (ev): -6.4859 -6.4826 -5.5044 -5.4747 -5.4014 -5.3797 -5.1517 -5.1465 -5.1424 -5.1321 -5.1236 -5.1163 -5.1022 -5.0920 -4.9507 -4.9272 -4.7856 -4.7474 -3.0349 -3.0220 -3.0197 -3.0091 -2.9944 -2.9883 -2.9675 -2.9552 -2.9458 -2.9338 -2.9185 -2.9087 -2.8938 -2.8897 -2.8683 -2.8384 -2.8206 -2.7800 -1.3506 -1.3404 0.7905 0.7930 1.3575 1.3687 1.7602 1.7846 3.1944 3.2006 3.5114 3.5457 4.2980 4.3480 4.5545 4.5875 4.7767 4.8459 5.1158 5.1648 5.2848 5.3111 5.7940 5.8471 6.2176 6.2527 7.8749 8.2986 8.5092 8.6917 9.0688 9.4652 9.5640 9.7317 9.9768 10.1580 10.5582 10.7436 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.4132 0.5849 ( 6637 PWs) bands (ev): -6.3985 -6.3954 -5.5305 -5.5126 -5.4168 -5.4043 -5.1517 -5.1502 -5.1430 -5.1347 -5.1204 -5.1188 -5.0793 -5.0708 -4.9927 -4.9879 -4.7971 -4.7871 -3.0325 -3.0276 -3.0119 -3.0102 -2.9914 -2.9836 -2.9753 -2.9592 -2.9460 -2.9337 -2.9157 -2.9078 -2.8814 -2.8805 -2.8478 -2.8474 -2.8161 -2.8082 -1.3744 -1.3613 0.6425 0.6443 1.3522 1.3562 1.8594 1.8785 2.9537 2.9985 3.7556 3.7700 4.2338 4.2388 4.4351 4.4562 4.5018 4.5695 5.4144 5.4241 5.5468 5.5679 6.0340 6.0466 6.3384 6.3424 8.2335 8.4201 8.8774 9.0884 9.2322 9.2336 9.5262 9.7140 9.9391 10.2487 10.5013 10.5494 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.4132-0.2919 ( 6644 PWs) bands (ev): -6.4154 -6.4102 -5.5299 -5.5134 -5.4273 -5.3975 -5.1568 -5.1516 -5.1405 -5.1367 -5.1263 -5.1187 -5.0880 -5.0756 -4.9883 -4.9516 -4.7920 -4.7706 -3.0329 -3.0291 -3.0140 -3.0072 -2.9996 -2.9796 -2.9748 -2.9694 -2.9469 -2.9259 -2.9132 -2.9101 -2.8868 -2.8637 -2.8384 -2.8350 -2.8116 -2.7983 -1.3269 -1.3203 0.5832 0.5864 1.3868 1.3978 2.1809 2.1915 2.5105 2.5365 3.5352 3.6282 4.0821 4.1091 4.1443 4.2118 4.8039 4.8920 5.6240 5.6365 5.7004 5.7130 5.8806 5.9447 6.1708 6.2120 8.8235 8.8914 9.0063 9.1482 9.1710 9.2448 9.6752 9.8158 10.1535 10.3478 10.4891 10.8229 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.4132-0.0727 ( 6636 PWs) bands (ev): -6.5095 -6.5040 -5.5018 -5.4822 -5.4128 -5.3738 -5.1577 -5.1497 -5.1431 -5.1364 -5.1293 -5.1173 -5.1055 -5.0920 -4.9396 -4.8874 -4.7701 -4.7329 -3.0372 -3.0274 -3.0204 -3.0050 -2.9932 -2.9886 -2.9718 -2.9586 -2.9514 -2.9405 -2.9155 -2.9037 -2.8876 -2.8742 -2.8565 -2.8305 -2.7902 -2.7731 -1.2799 -1.2698 0.6992 0.7034 1.4223 1.4366 2.0592 2.0907 2.8260 2.8654 3.0930 3.1772 4.0256 4.0743 4.2132 4.2360 4.9218 5.0125 5.3176 5.3815 5.6655 5.7023 5.7393 5.7650 6.1120 6.1517 8.3101 8.6829 8.8193 8.9847 9.2947 9.6193 9.8166 9.9513 10.3074 10.3739 10.6972 10.9981 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2000 0.0518 0.0733 ( 6596 PWs) bands (ev): -6.6592 -6.6563 -5.4637 -5.4349 -5.4161 -5.3893 -5.1520 -5.1478 -5.1449 -5.1418 -5.1266 -5.1207 -5.1114 -5.1000 -4.8177 -4.7647 -4.7319 -4.6747 -3.0272 -3.0177 -3.0159 -3.0015 -2.9995 -2.9886 -2.9765 -2.9677 -2.9306 -2.9287 -2.9150 -2.8901 -2.8822 -2.8626 -2.8450 -2.8320 -2.7989 -2.7652 -1.1461 -1.1420 0.9749 0.9798 1.5373 1.5472 1.7794 1.7844 2.8913 2.8963 3.0527 3.0678 3.4254 3.4495 4.0760 4.1311 4.9123 4.9671 5.0628 5.0807 5.6038 5.6217 5.7657 5.7806 6.1284 6.1684 8.2468 8.4675 8.7981 8.9806 9.3125 9.5481 10.1527 10.1698 10.6377 10.7305 11.0122 11.1028 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2000 0.0518 0.2925 ( 6612 PWs) bands (ev): -6.5871 -6.5838 -5.4742 -5.4391 -5.3992 -5.3916 -5.1506 -5.1438 -5.1363 -5.1361 -5.1275 -5.1177 -5.1123 -5.0996 -4.8619 -4.8567 -4.7635 -4.7059 -3.0252 -3.0214 -3.0120 -3.0096 -3.0029 -2.9817 -2.9663 -2.9567 -2.9357 -2.9281 -2.9274 -2.9119 -2.8829 -2.8812 -2.8697 -2.8366 -2.7989 -2.7917 -1.2818 -1.2751 0.9959 0.9989 1.4539 1.4634 1.5814 1.5891 3.1220 3.1330 3.4454 3.4849 3.8315 3.8834 4.4838 4.4931 4.7549 4.7992 5.1067 5.1230 5.3594 5.3767 5.9373 5.9977 6.0366 6.0628 7.6167 8.1669 8.6459 8.9350 9.3645 9.4848 9.7350 9.7527 9.9814 10.0726 10.3970 10.5730 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2000 0.0518 0.5117 ( 6626 PWs) bands (ev): -6.4859 -6.4826 -5.5044 -5.4747 -5.4014 -5.3797 -5.1517 -5.1465 -5.1424 -5.1321 -5.1236 -5.1163 -5.1022 -5.0920 -4.9507 -4.9272 -4.7856 -4.7474 -3.0349 -3.0220 -3.0197 -3.0091 -2.9944 -2.9883 -2.9675 -2.9552 -2.9458 -2.9338 -2.9185 -2.9087 -2.8938 -2.8897 -2.8683 -2.8384 -2.8206 -2.7800 -1.3506 -1.3404 0.7905 0.7930 1.3575 1.3687 1.7602 1.7846 3.1944 3.2006 3.5114 3.5457 4.2980 4.3480 4.5545 4.5875 4.7767 4.8459 5.1158 5.1648 5.2848 5.3111 5.7940 5.8471 6.2176 6.2527 7.8749 8.2986 8.5092 8.6917 9.0688 9.4652 9.5640 9.7317 9.9768 10.1580 10.5582 10.7436 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2000 0.0518-0.3651 ( 6636 PWs) bands (ev): -6.5095 -6.5040 -5.5018 -5.4822 -5.4128 -5.3738 -5.1577 -5.1497 -5.1431 -5.1364 -5.1293 -5.1173 -5.1055 -5.0920 -4.9396 -4.8874 -4.7701 -4.7329 -3.0372 -3.0274 -3.0204 -3.0050 -2.9932 -2.9886 -2.9718 -2.9586 -2.9514 -2.9405 -2.9155 -2.9037 -2.8876 -2.8742 -2.8565 -2.8305 -2.7902 -2.7731 -1.2799 -1.2698 0.6992 0.7034 1.4223 1.4366 2.0592 2.0907 2.8260 2.8654 3.0930 3.1772 4.0256 4.0743 4.2132 4.2360 4.9218 5.0125 5.3176 5.3815 5.6655 5.7023 5.7393 5.7650 6.1120 6.1517 8.3101 8.6829 8.8193 8.9847 9.2947 9.6193 9.8166 9.9513 10.3074 10.3739 10.6972 10.9981 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2000 0.0518-0.1459 ( 6603 PWs) bands (ev): -6.6193 -6.6142 -5.4704 -5.4504 -5.4214 -5.3840 -5.1566 -5.1500 -5.1445 -5.1424 -5.1289 -5.1167 -5.1143 -5.0962 -4.8525 -4.7993 -4.7282 -4.6968 -3.0340 -3.0217 -3.0189 -2.9984 -2.9960 -2.9856 -2.9725 -2.9666 -2.9546 -2.9275 -2.9198 -2.9085 -2.8742 -2.8616 -2.8372 -2.8194 -2.7880 -2.7540 -1.1631 -1.1531 0.8221 0.8282 1.5925 1.6133 2.0930 2.1197 2.5990 2.6182 2.8467 2.9064 3.4092 3.4894 4.0692 4.1043 4.9016 4.9900 5.3809 5.4194 5.5318 5.6138 5.7406 5.7670 6.2049 6.2269 8.3636 8.6083 9.1576 9.3522 9.6482 9.7819 10.0544 10.1688 10.6458 10.8312 11.0276 11.1541 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2000 0.2583 0.1465 ( 6612 PWs) bands (ev): -6.5871 -6.5838 -5.4742 -5.4391 -5.3992 -5.3916 -5.1506 -5.1438 -5.1363 -5.1361 -5.1275 -5.1177 -5.1123 -5.0996 -4.8619 -4.8567 -4.7635 -4.7059 -3.0252 -3.0214 -3.0120 -3.0096 -3.0029 -2.9817 -2.9663 -2.9567 -2.9357 -2.9281 -2.9274 -2.9119 -2.8829 -2.8812 -2.8697 -2.8366 -2.7989 -2.7917 -1.2818 -1.2751 0.9959 0.9989 1.4539 1.4634 1.5814 1.5891 3.1220 3.1330 3.4454 3.4849 3.8315 3.8834 4.4838 4.4931 4.7549 4.7992 5.1067 5.1230 5.3594 5.3767 5.9373 5.9977 6.0366 6.0628 7.6167 8.1669 8.6459 8.9350 9.3645 9.4848 9.7350 9.7527 9.9814 10.0726 10.3970 10.5730 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2000 0.2583 0.3657 ( 6634 PWs) bands (ev): -6.5132 -6.5132 -5.4889 -5.4357 -5.4189 -5.4189 -5.1471 -5.1344 -5.1344 -5.1280 -5.1149 -5.1149 -5.1031 -5.1031 -4.8765 -4.8765 -4.8639 -4.7516 -3.0168 -3.0165 -3.0165 -2.9992 -2.9992 -2.9667 -2.9509 -2.9509 -2.9352 -2.9352 -2.9233 -2.8959 -2.8945 -2.8909 -2.8909 -2.8317 -2.8317 -2.8137 -1.3669 -1.3669 1.0232 1.0232 1.3791 1.3791 1.4253 1.4256 3.4564 3.4564 3.5824 3.5921 4.1662 4.1662 4.7271 4.7271 4.8175 4.8596 4.8628 4.8628 5.6988 5.6988 5.7866 5.7866 5.7922 5.8297 8.0190 8.4924 8.4924 8.7437 9.0219 9.0219 9.6430 9.6430 9.7315 9.9950 10.0338 10.0338 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2000 0.2583 0.5849 ( 6626 PWs) bands (ev): -6.4282 -6.4270 -5.5158 -5.4947 -5.4263 -5.4163 -5.1474 -5.1459 -5.1356 -5.1323 -5.1164 -5.1154 -5.0848 -5.0842 -4.9440 -4.9422 -4.8314 -4.8018 -3.0285 -3.0197 -3.0130 -2.9965 -2.9891 -2.9788 -2.9605 -2.9597 -2.9291 -2.9160 -2.9140 -2.9070 -2.8878 -2.8824 -2.8704 -2.8567 -2.8453 -2.7941 -1.3721 -1.3701 0.8039 0.8052 1.3132 1.3159 1.6316 1.6410 3.2370 3.2442 3.4104 3.4390 4.2827 4.3122 4.6617 4.7171 4.9482 4.9489 5.2801 5.2904 5.4500 5.4780 5.6735 5.7107 6.2379 6.2509 8.3050 8.3672 8.8279 9.0161 9.0595 9.1875 9.7636 9.8544 10.0398 10.0461 10.2354 10.4178 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2000 0.2583-0.2919 ( 6621 PWs) bands (ev): -6.4636 -6.4569 -5.5060 -5.4945 -5.4260 -5.3924 -5.1582 -5.1462 -5.1412 -5.1383 -5.1267 -5.1188 -5.1003 -5.0862 -4.9444 -4.8941 -4.8005 -4.7741 -3.0321 -3.0253 -3.0245 -3.0032 -2.9899 -2.9875 -2.9643 -2.9619 -2.9473 -2.9307 -2.9167 -2.9039 -2.8791 -2.8741 -2.8579 -2.8515 -2.7850 -2.7830 -1.3085 -1.2992 0.7142 0.7197 1.3094 1.3220 2.0858 2.0925 2.8204 2.8482 3.0203 3.0301 3.9384 3.9945 4.4795 4.5255 4.9497 5.0160 5.4533 5.4811 5.5723 5.5930 6.0353 6.0463 6.0947 6.1117 8.4715 8.4829 8.9717 9.1837 9.5859 9.6552 9.9173 10.0046 10.0988 10.2781 10.5879 10.6223 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2000 0.2583-0.0727 ( 6619 PWs) bands (ev): -6.5620 -6.5555 -5.4680 -5.4636 -5.4065 -5.3822 -5.1587 -5.1514 -5.1433 -5.1349 -5.1310 -5.1179 -5.1110 -5.0944 -4.8954 -4.8524 -4.7410 -4.7342 -3.0344 -3.0226 -3.0226 -3.0072 -2.9939 -2.9877 -2.9698 -2.9689 -2.9417 -2.9416 -2.9305 -2.9105 -2.8776 -2.8721 -2.8464 -2.8358 -2.7915 -2.7616 -1.2662 -1.2488 0.8601 0.8624 1.4078 1.4244 2.0809 2.0893 2.7436 2.7692 2.9891 3.0215 3.6328 3.7234 4.4045 4.4387 4.8016 4.8571 5.3521 5.4185 5.4943 5.4992 6.0700 6.1085 6.1584 6.1586 7.8878 8.1746 9.1369 9.2946 9.6043 9.6141 10.0429 10.0453 10.3806 10.3934 10.5769 10.7794 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2000 0.4649 0.2198 ( 6626 PWs) bands (ev): -6.4859 -6.4826 -5.5044 -5.4747 -5.4014 -5.3797 -5.1517 -5.1465 -5.1424 -5.1321 -5.1236 -5.1163 -5.1022 -5.0920 -4.9507 -4.9272 -4.7856 -4.7474 -3.0349 -3.0220 -3.0197 -3.0091 -2.9944 -2.9883 -2.9675 -2.9552 -2.9458 -2.9338 -2.9185 -2.9087 -2.8938 -2.8897 -2.8683 -2.8384 -2.8206 -2.7800 -1.3506 -1.3404 0.7905 0.7930 1.3575 1.3687 1.7602 1.7846 3.1944 3.2006 3.5114 3.5457 4.2980 4.3480 4.5545 4.5875 4.7767 4.8459 5.1158 5.1648 5.2848 5.3111 5.7940 5.8471 6.2176 6.2527 7.8749 8.2986 8.5092 8.6917 9.0688 9.4652 9.5640 9.7317 9.9768 10.1580 10.5582 10.7436 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2000 0.4649 0.4390 ( 6626 PWs) bands (ev): -6.4282 -6.4270 -5.5158 -5.4947 -5.4263 -5.4163 -5.1474 -5.1459 -5.1356 -5.1323 -5.1164 -5.1154 -5.0848 -5.0842 -4.9440 -4.9422 -4.8314 -4.8018 -3.0285 -3.0197 -3.0130 -2.9965 -2.9891 -2.9788 -2.9605 -2.9597 -2.9291 -2.9160 -2.9140 -2.9070 -2.8878 -2.8824 -2.8704 -2.8567 -2.8453 -2.7941 -1.3721 -1.3701 0.8039 0.8052 1.3132 1.3159 1.6316 1.6410 3.2370 3.2442 3.4104 3.4390 4.2827 4.3122 4.6617 4.7171 4.9482 4.9489 5.2801 5.2904 5.4500 5.4780 5.6735 5.7107 6.2379 6.2509 8.3050 8.3672 8.8279 9.0161 9.0595 9.1875 9.7636 9.8544 10.0398 10.0461 10.2354 10.4178 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2000 0.4649 0.6582 ( 6621 PWs) bands (ev): -6.3451 -6.3436 -5.5297 -5.5271 -5.4414 -5.4371 -5.1500 -5.1461 -5.1419 -5.1335 -5.1169 -5.1163 -5.0644 -5.0592 -4.9912 -4.9800 -4.8452 -4.8444 -3.0318 -3.0262 -3.0063 -2.9939 -2.9922 -2.9743 -2.9654 -2.9546 -2.9379 -2.9263 -2.9139 -2.8942 -2.8837 -2.8793 -2.8656 -2.8587 -2.8353 -2.8284 -1.3956 -1.3932 0.7644 0.7644 1.2358 1.2380 1.5718 1.5822 2.9889 2.9940 3.7012 3.7214 4.1571 4.1777 4.7623 4.7782 4.9882 5.0377 5.5844 5.5857 5.6059 5.6461 5.8352 5.8396 6.2483 6.2646 8.3228 8.4266 8.8863 8.8989 9.2009 9.2615 9.3437 9.4699 10.0330 10.1070 10.2739 10.4507 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2000 0.4649-0.2186 ( 6631 PWs) bands (ev): -6.3649 -6.3574 -5.5228 -5.5036 -5.4326 -5.4001 -5.1586 -5.1518 -5.1386 -5.1369 -5.1232 -5.1187 -5.0871 -5.0695 -5.0094 -4.9570 -4.8376 -4.8112 -3.0409 -3.0330 -3.0177 -3.0037 -2.9885 -2.9832 -2.9794 -2.9612 -2.9567 -2.9324 -2.9207 -2.9040 -2.8859 -2.8688 -2.8592 -2.8581 -2.8146 -2.8094 -1.4135 -1.3921 0.7157 0.7184 1.1074 1.1153 2.0447 2.0497 2.8497 2.8899 3.4803 3.5905 3.9760 4.0792 4.7385 4.7472 5.1435 5.1928 5.3620 5.4278 5.7001 5.7282 5.9264 5.9728 6.2878 6.2971 8.2425 8.3352 8.6283 8.7439 9.1350 9.2003 9.4226 9.7260 10.1019 10.1859 10.3933 10.5756 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2000 0.4649 0.0006 ( 6635 PWs) bands (ev): -6.4537 -6.4462 -5.4972 -5.4706 -5.4080 -5.3651 -5.1604 -5.1533 -5.1407 -5.1347 -5.1284 -5.1171 -5.1018 -5.0873 -4.9821 -4.9281 -4.8048 -4.7583 -3.0431 -3.0343 -3.0218 -3.0096 -2.9954 -2.9870 -2.9771 -2.9707 -2.9512 -2.9414 -2.9260 -2.9083 -2.8924 -2.8783 -2.8703 -2.8396 -2.8076 -2.7828 -1.3922 -1.3678 0.7868 0.7946 1.2205 1.2299 2.0369 2.0767 2.9596 3.0339 3.4270 3.4424 4.0541 4.0901 4.6638 4.7198 4.8576 4.9156 5.2175 5.2494 5.5725 5.5832 5.9940 6.0101 6.2105 6.2272 7.8149 8.0744 8.6073 8.8036 8.9542 9.1659 9.6761 9.7720 10.1839 10.3843 10.6743 10.8051 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2000-0.3614-0.0733 ( 6636 PWs) bands (ev): -6.5095 -6.5040 -5.5018 -5.4822 -5.4128 -5.3738 -5.1577 -5.1497 -5.1431 -5.1364 -5.1293 -5.1173 -5.1055 -5.0920 -4.9396 -4.8874 -4.7701 -4.7329 -3.0372 -3.0274 -3.0204 -3.0050 -2.9932 -2.9886 -2.9718 -2.9586 -2.9514 -2.9405 -2.9155 -2.9037 -2.8876 -2.8742 -2.8565 -2.8305 -2.7902 -2.7731 -1.2799 -1.2698 0.6992 0.7034 1.4223 1.4366 2.0592 2.0907 2.8260 2.8654 3.0930 3.1772 4.0256 4.0743 4.2132 4.2360 4.9218 5.0125 5.3176 5.3815 5.6655 5.7023 5.7393 5.7650 6.1120 6.1517 8.3101 8.6829 8.8193 8.9847 9.2947 9.6193 9.8166 9.9513 10.3074 10.3739 10.6972 10.9981 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2000-0.3614 0.1459 ( 6621 PWs) bands (ev): -6.4636 -6.4569 -5.5060 -5.4945 -5.4260 -5.3924 -5.1582 -5.1462 -5.1412 -5.1383 -5.1267 -5.1188 -5.1003 -5.0862 -4.9444 -4.8941 -4.8005 -4.7741 -3.0321 -3.0253 -3.0245 -3.0032 -2.9899 -2.9875 -2.9643 -2.9619 -2.9473 -2.9307 -2.9167 -2.9039 -2.8791 -2.8741 -2.8579 -2.8515 -2.7850 -2.7830 -1.3085 -1.2992 0.7142 0.7197 1.3094 1.3220 2.0858 2.0925 2.8204 2.8482 3.0203 3.0301 3.9384 3.9945 4.4795 4.5255 4.9497 5.0160 5.4533 5.4811 5.5723 5.5930 6.0353 6.0463 6.0947 6.1117 8.4715 8.4829 8.9717 9.1837 9.5859 9.6552 9.9173 10.0046 10.0988 10.2781 10.5879 10.6223 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2000-0.3614 0.3651 ( 6631 PWs) bands (ev): -6.3649 -6.3574 -5.5228 -5.5036 -5.4326 -5.4001 -5.1586 -5.1518 -5.1386 -5.1369 -5.1232 -5.1187 -5.0871 -5.0695 -5.0094 -4.9570 -4.8376 -4.8112 -3.0409 -3.0330 -3.0177 -3.0037 -2.9885 -2.9832 -2.9794 -2.9612 -2.9567 -2.9324 -2.9207 -2.9040 -2.8859 -2.8688 -2.8592 -2.8581 -2.8146 -2.8094 -1.4135 -1.3921 0.7157 0.7184 1.1074 1.1153 2.0447 2.0497 2.8497 2.8899 3.4803 3.5905 3.9760 4.0792 4.7385 4.7472 5.1435 5.1928 5.3620 5.4278 5.7001 5.7282 5.9264 5.9728 6.2878 6.2971 8.2425 8.3352 8.6283 8.7439 9.1350 9.2003 9.4226 9.7260 10.1019 10.1859 10.3933 10.5756 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2000-0.3614-0.5117 ( 6640 PWs) bands (ev): -6.3585 -6.3502 -5.5096 -5.4997 -5.4156 -5.3813 -5.1605 -5.1533 -5.1389 -5.1381 -5.1201 -5.1195 -5.0864 -5.0784 -5.0179 -4.9888 -4.8245 -4.8210 -3.0491 -3.0408 -3.0190 -3.0079 -2.9942 -2.9905 -2.9750 -2.9688 -2.9602 -2.9349 -2.9269 -2.9046 -2.8932 -2.8710 -2.8664 -2.8581 -2.8212 -2.8081 -1.4607 -1.4311 0.7400 0.7424 1.0292 1.0369 2.0966 2.1061 3.2360 3.2414 3.6237 3.6265 3.9744 3.9913 4.7101 4.7308 4.9902 5.0297 5.3537 5.3543 5.5419 5.5852 6.2721 6.2723 6.3428 6.3500 7.7356 7.7995 8.6026 8.6766 8.8156 8.8768 9.6048 9.6969 9.9943 10.1659 10.4246 10.4372 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2000-0.3614-0.2925 ( 6635 PWs) bands (ev): -6.4537 -6.4462 -5.4972 -5.4706 -5.4080 -5.3651 -5.1604 -5.1533 -5.1407 -5.1347 -5.1284 -5.1171 -5.1018 -5.0873 -4.9821 -4.9281 -4.8048 -4.7583 -3.0431 -3.0343 -3.0218 -3.0096 -2.9954 -2.9870 -2.9771 -2.9707 -2.9512 -2.9414 -2.9260 -2.9083 -2.8924 -2.8783 -2.8703 -2.8396 -2.8076 -2.7828 -1.3922 -1.3678 0.7868 0.7946 1.2205 1.2299 2.0369 2.0767 2.9596 3.0339 3.4270 3.4424 4.0541 4.0901 4.6638 4.7198 4.8576 4.9156 5.2175 5.2494 5.5725 5.5832 5.9940 6.0101 6.2105 6.2272 7.8149 8.0744 8.6073 8.8036 8.9542 9.1659 9.6761 9.7720 10.1839 10.3843 10.6743 10.8051 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2000-0.1548 0.0000 ( 6603 PWs) bands (ev): -6.6193 -6.6142 -5.4704 -5.4504 -5.4214 -5.3840 -5.1566 -5.1500 -5.1445 -5.1424 -5.1289 -5.1167 -5.1143 -5.0962 -4.8525 -4.7993 -4.7282 -4.6968 -3.0340 -3.0217 -3.0189 -2.9984 -2.9960 -2.9856 -2.9725 -2.9666 -2.9546 -2.9275 -2.9198 -2.9085 -2.8742 -2.8616 -2.8372 -2.8194 -2.7880 -2.7540 -1.1631 -1.1531 0.8221 0.8282 1.5925 1.6133 2.0930 2.1197 2.5990 2.6182 2.8467 2.9064 3.4092 3.4894 4.0692 4.1043 4.9016 4.9900 5.3809 5.4194 5.5318 5.6138 5.7406 5.7670 6.2049 6.2269 8.3636 8.6083 9.1576 9.3522 9.6482 9.7819 10.0544 10.1688 10.6458 10.8312 11.0276 11.1541 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2000-0.1548 0.2192 ( 6619 PWs) bands (ev): -6.5620 -6.5555 -5.4680 -5.4636 -5.4065 -5.3822 -5.1587 -5.1514 -5.1433 -5.1349 -5.1310 -5.1179 -5.1110 -5.0944 -4.8954 -4.8524 -4.7410 -4.7342 -3.0344 -3.0226 -3.0226 -3.0072 -2.9939 -2.9877 -2.9698 -2.9689 -2.9417 -2.9416 -2.9305 -2.9105 -2.8776 -2.8721 -2.8464 -2.8358 -2.7915 -2.7616 -1.2662 -1.2488 0.8601 0.8624 1.4078 1.4244 2.0809 2.0893 2.7436 2.7692 2.9891 3.0215 3.6328 3.7234 4.4045 4.4387 4.8016 4.8571 5.3521 5.4185 5.4943 5.4992 6.0700 6.1085 6.1584 6.1586 7.8878 8.1746 9.1369 9.2946 9.6043 9.6141 10.0429 10.0453 10.3806 10.3934 10.5769 10.7794 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2000-0.1548 0.4384 ( 6635 PWs) bands (ev): -6.4537 -6.4462 -5.4972 -5.4706 -5.4080 -5.3651 -5.1604 -5.1533 -5.1407 -5.1347 -5.1284 -5.1171 -5.1018 -5.0873 -4.9821 -4.9281 -4.8048 -4.7583 -3.0431 -3.0343 -3.0218 -3.0096 -2.9954 -2.9870 -2.9771 -2.9707 -2.9512 -2.9414 -2.9260 -2.9083 -2.8924 -2.8783 -2.8703 -2.8396 -2.8076 -2.7828 -1.3922 -1.3678 0.7868 0.7946 1.2205 1.2299 2.0369 2.0767 2.9596 3.0339 3.4270 3.4424 4.0541 4.0901 4.6638 4.7198 4.8576 4.9156 5.2175 5.2494 5.5725 5.5832 5.9940 6.0101 6.2105 6.2272 7.8149 8.0744 8.6073 8.8036 8.9542 9.1659 9.6761 9.7720 10.1839 10.3843 10.6743 10.8051 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2000-0.1548-0.4384 ( 6635 PWs) bands (ev): -6.4537 -6.4462 -5.4972 -5.4706 -5.4080 -5.3651 -5.1604 -5.1533 -5.1407 -5.1347 -5.1284 -5.1171 -5.1018 -5.0873 -4.9821 -4.9281 -4.8048 -4.7583 -3.0431 -3.0343 -3.0218 -3.0096 -2.9954 -2.9870 -2.9771 -2.9707 -2.9512 -2.9414 -2.9260 -2.9083 -2.8924 -2.8783 -2.8703 -2.8396 -2.8076 -2.7828 -1.3922 -1.3678 0.7868 0.7946 1.2205 1.2299 2.0369 2.0767 2.9596 3.0339 3.4270 3.4424 4.0541 4.0901 4.6638 4.7198 4.8576 4.9156 5.2175 5.2494 5.5725 5.5832 5.9940 6.0101 6.2105 6.2272 7.8149 8.0744 8.6073 8.8036 8.9542 9.1659 9.6761 9.7720 10.1839 10.3843 10.6743 10.8051 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2000-0.1548-0.2192 ( 6619 PWs) bands (ev): -6.5620 -6.5555 -5.4680 -5.4636 -5.4065 -5.3822 -5.1587 -5.1514 -5.1433 -5.1349 -5.1310 -5.1179 -5.1110 -5.0944 -4.8954 -4.8524 -4.7410 -4.7342 -3.0344 -3.0226 -3.0226 -3.0072 -2.9939 -2.9877 -2.9698 -2.9689 -2.9417 -2.9416 -2.9305 -2.9105 -2.8776 -2.8721 -2.8464 -2.8358 -2.7915 -2.7616 -1.2662 -1.2488 0.8601 0.8624 1.4078 1.4244 2.0809 2.0893 2.7436 2.7692 2.9891 3.0215 3.6328 3.7234 4.4045 4.4387 4.8016 4.8571 5.3521 5.4185 5.4943 5.4992 6.0700 6.1085 6.1584 6.1586 7.8878 8.1746 9.1369 9.2946 9.6043 9.6141 10.0429 10.0453 10.3806 10.3934 10.5769 10.7794 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4000 0.1035 0.1465 ( 6644 PWs) bands (ev): -6.5448 -6.5422 -5.4954 -5.4735 -5.3891 -5.3698 -5.1526 -5.1464 -5.1453 -5.1416 -5.1227 -5.1179 -5.1091 -5.0976 -4.9255 -4.8826 -4.7502 -4.7145 -3.0362 -3.0293 -3.0127 -3.0045 -3.0000 -2.9954 -2.9725 -2.9580 -2.9422 -2.9375 -2.9116 -2.8994 -2.8948 -2.8743 -2.8647 -2.8616 -2.7902 -2.7698 -1.2712 -1.2702 0.7881 0.7905 1.3597 1.3647 1.9398 1.9413 2.9485 2.9524 3.4055 3.4166 4.2250 4.2285 4.3350 4.3793 4.9984 5.0355 5.1140 5.1616 5.3905 5.4190 5.6646 5.6939 6.1127 6.1229 7.9606 8.1513 8.6207 8.6492 8.8728 9.0467 10.0799 10.1105 10.4121 10.4460 10.6941 10.8299 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4000 0.1035 0.3657 ( 6626 PWs) bands (ev): -6.4859 -6.4826 -5.5044 -5.4747 -5.4014 -5.3797 -5.1517 -5.1465 -5.1424 -5.1321 -5.1236 -5.1163 -5.1022 -5.0920 -4.9507 -4.9272 -4.7856 -4.7474 -3.0349 -3.0220 -3.0197 -3.0091 -2.9944 -2.9883 -2.9675 -2.9552 -2.9458 -2.9338 -2.9185 -2.9087 -2.8938 -2.8897 -2.8683 -2.8384 -2.8206 -2.7800 -1.3506 -1.3404 0.7905 0.7930 1.3575 1.3687 1.7602 1.7846 3.1944 3.2006 3.5114 3.5457 4.2980 4.3480 4.5545 4.5875 4.7767 4.8459 5.1158 5.1648 5.2848 5.3111 5.7940 5.8471 6.2176 6.2527 7.8749 8.2986 8.5092 8.6917 9.0688 9.4652 9.5640 9.7317 9.9768 10.1580 10.5582 10.7436 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4000 0.1035 0.5849 ( 6637 PWs) bands (ev): -6.3985 -6.3954 -5.5305 -5.5126 -5.4168 -5.4043 -5.1517 -5.1502 -5.1430 -5.1347 -5.1204 -5.1188 -5.0793 -5.0708 -4.9927 -4.9879 -4.7971 -4.7871 -3.0325 -3.0276 -3.0119 -3.0102 -2.9914 -2.9836 -2.9753 -2.9592 -2.9460 -2.9337 -2.9157 -2.9078 -2.8814 -2.8805 -2.8478 -2.8474 -2.8161 -2.8082 -1.3744 -1.3613 0.6425 0.6443 1.3522 1.3562 1.8594 1.8785 2.9537 2.9985 3.7556 3.7700 4.2338 4.2388 4.4351 4.4562 4.5018 4.5695 5.4144 5.4241 5.5468 5.5679 6.0340 6.0466 6.3384 6.3424 8.2335 8.4201 8.8774 9.0884 9.2322 9.2336 9.5262 9.7140 9.9391 10.2487 10.5013 10.5494 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4000 0.1035-0.2919 ( 6644 PWs) bands (ev): -6.4154 -6.4102 -5.5299 -5.5134 -5.4273 -5.3975 -5.1568 -5.1516 -5.1405 -5.1367 -5.1263 -5.1187 -5.0880 -5.0756 -4.9883 -4.9516 -4.7920 -4.7706 -3.0329 -3.0291 -3.0140 -3.0072 -2.9996 -2.9796 -2.9748 -2.9694 -2.9469 -2.9259 -2.9132 -2.9101 -2.8868 -2.8637 -2.8384 -2.8350 -2.8116 -2.7983 -1.3269 -1.3203 0.5832 0.5864 1.3868 1.3978 2.1809 2.1915 2.5105 2.5365 3.5352 3.6282 4.0821 4.1091 4.1443 4.2118 4.8039 4.8920 5.6240 5.6365 5.7004 5.7130 5.8806 5.9447 6.1708 6.2120 8.8235 8.8914 9.0063 9.1482 9.1710 9.2448 9.6752 9.8158 10.1535 10.3478 10.4891 10.8229 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4000 0.1035-0.0727 ( 6636 PWs) bands (ev): -6.5095 -6.5040 -5.5018 -5.4822 -5.4128 -5.3738 -5.1577 -5.1497 -5.1431 -5.1364 -5.1293 -5.1173 -5.1055 -5.0920 -4.9396 -4.8874 -4.7701 -4.7329 -3.0372 -3.0274 -3.0204 -3.0050 -2.9932 -2.9886 -2.9718 -2.9586 -2.9514 -2.9405 -2.9155 -2.9037 -2.8876 -2.8742 -2.8565 -2.8305 -2.7902 -2.7731 -1.2799 -1.2698 0.6992 0.7034 1.4223 1.4366 2.0592 2.0907 2.8260 2.8654 3.0930 3.1772 4.0256 4.0743 4.2132 4.2360 4.9218 5.0125 5.3176 5.3815 5.6655 5.7023 5.7393 5.7650 6.1120 6.1517 8.3101 8.6829 8.8193 8.9847 9.2947 9.6193 9.8166 9.9513 10.3074 10.3739 10.6972 10.9981 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4000 0.3101 0.2198 ( 6626 PWs) bands (ev): -6.4859 -6.4826 -5.5044 -5.4747 -5.4014 -5.3797 -5.1517 -5.1465 -5.1424 -5.1321 -5.1236 -5.1163 -5.1022 -5.0920 -4.9507 -4.9272 -4.7856 -4.7474 -3.0349 -3.0220 -3.0197 -3.0091 -2.9944 -2.9883 -2.9675 -2.9552 -2.9458 -2.9338 -2.9185 -2.9087 -2.8938 -2.8897 -2.8683 -2.8384 -2.8206 -2.7800 -1.3506 -1.3404 0.7905 0.7930 1.3575 1.3687 1.7602 1.7846 3.1944 3.2006 3.5114 3.5457 4.2980 4.3480 4.5545 4.5875 4.7767 4.8459 5.1158 5.1648 5.2848 5.3111 5.7940 5.8471 6.2176 6.2527 7.8749 8.2986 8.5092 8.6917 9.0688 9.4652 9.5640 9.7317 9.9768 10.1580 10.5582 10.7436 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4000 0.3101 0.4390 ( 6626 PWs) bands (ev): -6.4282 -6.4270 -5.5158 -5.4947 -5.4263 -5.4163 -5.1474 -5.1459 -5.1356 -5.1323 -5.1164 -5.1154 -5.0848 -5.0842 -4.9440 -4.9422 -4.8314 -4.8018 -3.0285 -3.0197 -3.0130 -2.9965 -2.9891 -2.9788 -2.9605 -2.9597 -2.9291 -2.9160 -2.9140 -2.9070 -2.8878 -2.8824 -2.8704 -2.8567 -2.8453 -2.7941 -1.3721 -1.3701 0.8039 0.8052 1.3132 1.3159 1.6316 1.6410 3.2370 3.2442 3.4104 3.4390 4.2827 4.3122 4.6617 4.7171 4.9482 4.9489 5.2801 5.2904 5.4500 5.4780 5.6735 5.7107 6.2379 6.2509 8.3050 8.3672 8.8279 9.0161 9.0595 9.1875 9.7636 9.8544 10.0398 10.0461 10.2354 10.4178 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4000 0.3101 0.6582 ( 6621 PWs) bands (ev): -6.3451 -6.3436 -5.5297 -5.5271 -5.4414 -5.4371 -5.1500 -5.1461 -5.1419 -5.1335 -5.1169 -5.1163 -5.0644 -5.0592 -4.9912 -4.9800 -4.8452 -4.8444 -3.0318 -3.0262 -3.0063 -2.9939 -2.9922 -2.9743 -2.9654 -2.9546 -2.9379 -2.9263 -2.9139 -2.8942 -2.8837 -2.8793 -2.8656 -2.8587 -2.8353 -2.8284 -1.3956 -1.3932 0.7644 0.7644 1.2358 1.2380 1.5718 1.5822 2.9889 2.9940 3.7012 3.7214 4.1571 4.1777 4.7623 4.7782 4.9882 5.0377 5.5844 5.5857 5.6059 5.6461 5.8352 5.8396 6.2483 6.2646 8.3228 8.4266 8.8863 8.8989 9.2009 9.2615 9.3437 9.4699 10.0330 10.1070 10.2739 10.4507 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4000 0.3101-0.2186 ( 6631 PWs) bands (ev): -6.3649 -6.3574 -5.5228 -5.5036 -5.4326 -5.4001 -5.1586 -5.1518 -5.1386 -5.1369 -5.1232 -5.1187 -5.0871 -5.0695 -5.0094 -4.9570 -4.8376 -4.8112 -3.0409 -3.0330 -3.0177 -3.0037 -2.9885 -2.9832 -2.9794 -2.9612 -2.9567 -2.9324 -2.9207 -2.9040 -2.8859 -2.8688 -2.8592 -2.8581 -2.8146 -2.8094 -1.4135 -1.3921 0.7157 0.7184 1.1074 1.1153 2.0447 2.0497 2.8497 2.8899 3.4803 3.5905 3.9760 4.0792 4.7385 4.7472 5.1435 5.1928 5.3620 5.4278 5.7001 5.7282 5.9264 5.9728 6.2878 6.2971 8.2425 8.3352 8.6283 8.7439 9.1350 9.2003 9.4226 9.7260 10.1019 10.1859 10.3933 10.5756 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4000 0.3101 0.0006 ( 6635 PWs) bands (ev): -6.4537 -6.4462 -5.4972 -5.4706 -5.4080 -5.3651 -5.1604 -5.1533 -5.1407 -5.1347 -5.1284 -5.1171 -5.1018 -5.0873 -4.9821 -4.9281 -4.8048 -4.7583 -3.0431 -3.0343 -3.0218 -3.0096 -2.9954 -2.9870 -2.9771 -2.9707 -2.9512 -2.9414 -2.9260 -2.9083 -2.8924 -2.8783 -2.8703 -2.8396 -2.8076 -2.7828 -1.3922 -1.3678 0.7868 0.7946 1.2205 1.2299 2.0369 2.0767 2.9596 3.0339 3.4270 3.4424 4.0541 4.0901 4.6638 4.7198 4.8576 4.9156 5.2175 5.2494 5.5725 5.5832 5.9940 6.0101 6.2105 6.2272 7.8149 8.0744 8.6073 8.8036 8.9542 9.1659 9.6761 9.7720 10.1839 10.3843 10.6743 10.8051 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4000 0.5167 0.2931 ( 6637 PWs) bands (ev): -6.3985 -6.3954 -5.5305 -5.5126 -5.4168 -5.4043 -5.1517 -5.1502 -5.1430 -5.1347 -5.1204 -5.1188 -5.0793 -5.0708 -4.9927 -4.9879 -4.7971 -4.7871 -3.0325 -3.0276 -3.0119 -3.0102 -2.9914 -2.9836 -2.9753 -2.9592 -2.9460 -2.9337 -2.9157 -2.9078 -2.8814 -2.8805 -2.8478 -2.8474 -2.8161 -2.8082 -1.3744 -1.3613 0.6425 0.6443 1.3522 1.3562 1.8594 1.8785 2.9537 2.9985 3.7556 3.7700 4.2338 4.2388 4.4351 4.4562 4.5018 4.5695 5.4144 5.4241 5.5468 5.5679 6.0340 6.0466 6.3384 6.3424 8.2335 8.4201 8.8774 9.0884 9.2322 9.2336 9.5262 9.7140 9.9391 10.2487 10.5013 10.5494 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4000 0.5167 0.5123 ( 6621 PWs) bands (ev): -6.3451 -6.3436 -5.5297 -5.5271 -5.4414 -5.4371 -5.1500 -5.1461 -5.1419 -5.1335 -5.1169 -5.1163 -5.0644 -5.0592 -4.9912 -4.9800 -4.8452 -4.8444 -3.0318 -3.0262 -3.0063 -2.9939 -2.9922 -2.9743 -2.9654 -2.9546 -2.9379 -2.9263 -2.9139 -2.8942 -2.8837 -2.8793 -2.8656 -2.8587 -2.8353 -2.8284 -1.3956 -1.3932 0.7644 0.7644 1.2358 1.2380 1.5718 1.5822 2.9889 2.9940 3.7012 3.7214 4.1571 4.1777 4.7623 4.7782 4.9882 5.0377 5.5844 5.5857 5.6059 5.6461 5.8352 5.8396 6.2483 6.2646 8.3228 8.4266 8.8863 8.8989 9.2009 9.2615 9.3437 9.4699 10.0330 10.1070 10.2739 10.4507 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4000 0.5167 0.7315 ( 6583 PWs) bands (ev): -6.2546 -6.2546 -5.5345 -5.5188 -5.4565 -5.4565 -5.1517 -5.1517 -5.1376 -5.1328 -5.1137 -5.1137 -5.0611 -5.0611 -4.9950 -4.9950 -4.9175 -4.8949 -3.0420 -3.0420 -3.0057 -3.0057 -2.9814 -2.9730 -2.9730 -2.9439 -2.9269 -2.9269 -2.9193 -2.8936 -2.8936 -2.8903 -2.8734 -2.8734 -2.8512 -2.8497 -1.4659 -1.4659 0.8666 0.8666 0.8892 0.8911 1.5330 1.5330 3.5463 3.5463 3.7035 3.7201 3.9420 3.9420 5.2189 5.2362 5.2362 5.2863 5.7723 5.7723 5.8103 5.8103 5.9450 5.9560 5.9560 5.9654 8.0232 8.0232 8.6811 8.6811 8.8232 9.0073 9.0371 9.0371 9.7267 9.9158 10.0359 10.0359 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4000 0.5167-0.1453 ( 6621 PWs) bands (ev): -6.2671 -6.2585 -5.5165 -5.5074 -5.4455 -5.4079 -5.1613 -5.1532 -5.1360 -5.1354 -5.1183 -5.1144 -5.0851 -5.0774 -5.0336 -4.9772 -4.8953 -4.8791 -3.0586 -3.0565 -3.0098 -3.0061 -2.9924 -2.9913 -2.9705 -2.9604 -2.9461 -2.9302 -2.9199 -2.9076 -2.8925 -2.8892 -2.8747 -2.8604 -2.8425 -2.8283 -1.5064 -1.4806 0.7306 0.7315 0.7744 0.7783 2.1151 2.1258 3.5096 3.5332 3.6694 3.6717 3.9143 3.9663 4.7446 4.7568 5.2229 5.2286 5.6557 5.7096 5.7856 5.8221 6.1456 6.1667 6.4227 6.4288 7.7970 7.8784 8.2351 8.3035 8.4396 8.4643 9.3320 9.5169 10.0972 10.1106 10.1741 10.2669 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4000 0.5167 0.0739 ( 6640 PWs) bands (ev): -6.3585 -6.3502 -5.5096 -5.4997 -5.4156 -5.3813 -5.1605 -5.1533 -5.1389 -5.1381 -5.1201 -5.1195 -5.0864 -5.0784 -5.0179 -4.9888 -4.8245 -4.8210 -3.0491 -3.0408 -3.0190 -3.0079 -2.9942 -2.9905 -2.9750 -2.9688 -2.9602 -2.9349 -2.9269 -2.9046 -2.8932 -2.8710 -2.8664 -2.8581 -2.8212 -2.8081 -1.4607 -1.4311 0.7400 0.7424 1.0292 1.0369 2.0966 2.1061 3.2360 3.2414 3.6237 3.6265 3.9744 3.9913 4.7101 4.7308 4.9902 5.0297 5.3537 5.3543 5.5419 5.5852 6.2721 6.2723 6.3428 6.3500 7.7356 7.7995 8.6026 8.6766 8.8156 8.8768 9.6048 9.6969 9.9943 10.1659 10.4246 10.4372 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4000-0.3097 0.0000 ( 6644 PWs) bands (ev): -6.4154 -6.4102 -5.5299 -5.5134 -5.4273 -5.3975 -5.1568 -5.1516 -5.1405 -5.1367 -5.1263 -5.1187 -5.0880 -5.0756 -4.9883 -4.9516 -4.7920 -4.7706 -3.0329 -3.0291 -3.0140 -3.0072 -2.9996 -2.9796 -2.9748 -2.9694 -2.9469 -2.9259 -2.9132 -2.9101 -2.8868 -2.8637 -2.8384 -2.8350 -2.8116 -2.7983 -1.3269 -1.3203 0.5832 0.5864 1.3868 1.3978 2.1809 2.1915 2.5105 2.5365 3.5352 3.6282 4.0821 4.1091 4.1443 4.2118 4.8039 4.8920 5.6240 5.6365 5.7004 5.7130 5.8806 5.9447 6.1708 6.2120 8.8235 8.8914 9.0063 9.1482 9.1710 9.2448 9.6752 9.8158 10.1535 10.3478 10.4891 10.8229 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4000-0.3097 0.2192 ( 6631 PWs) bands (ev): -6.3649 -6.3574 -5.5228 -5.5036 -5.4326 -5.4001 -5.1586 -5.1518 -5.1386 -5.1369 -5.1232 -5.1187 -5.0871 -5.0695 -5.0094 -4.9570 -4.8376 -4.8112 -3.0409 -3.0330 -3.0177 -3.0037 -2.9885 -2.9832 -2.9794 -2.9612 -2.9567 -2.9324 -2.9207 -2.9040 -2.8859 -2.8688 -2.8592 -2.8581 -2.8146 -2.8094 -1.4135 -1.3921 0.7157 0.7184 1.1074 1.1153 2.0447 2.0497 2.8497 2.8899 3.4803 3.5905 3.9760 4.0792 4.7385 4.7472 5.1435 5.1928 5.3620 5.4278 5.7001 5.7282 5.9264 5.9728 6.2878 6.2971 8.2425 8.3352 8.6283 8.7439 9.1350 9.2003 9.4226 9.7260 10.1019 10.1859 10.3933 10.5756 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4000-0.3097 0.4384 ( 6621 PWs) bands (ev): -6.2671 -6.2585 -5.5165 -5.5074 -5.4455 -5.4079 -5.1613 -5.1532 -5.1360 -5.1354 -5.1183 -5.1144 -5.0851 -5.0774 -5.0336 -4.9772 -4.8953 -4.8791 -3.0586 -3.0565 -3.0098 -3.0061 -2.9924 -2.9913 -2.9705 -2.9604 -2.9461 -2.9302 -2.9199 -2.9076 -2.8925 -2.8892 -2.8747 -2.8604 -2.8425 -2.8283 -1.5064 -1.4806 0.7306 0.7315 0.7744 0.7783 2.1151 2.1258 3.5096 3.5332 3.6694 3.6717 3.9143 3.9663 4.7446 4.7568 5.2229 5.2286 5.6557 5.7096 5.7856 5.8221 6.1456 6.1667 6.4227 6.4288 7.7970 7.8784 8.2351 8.3035 8.4396 8.4643 9.3320 9.5169 10.0972 10.1106 10.1741 10.2669 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4000-0.3097-0.4384 ( 6621 PWs) bands (ev): -6.2671 -6.2585 -5.5165 -5.5074 -5.4455 -5.4079 -5.1613 -5.1532 -5.1360 -5.1354 -5.1183 -5.1144 -5.0851 -5.0774 -5.0336 -4.9772 -4.8953 -4.8791 -3.0586 -3.0565 -3.0098 -3.0061 -2.9924 -2.9913 -2.9705 -2.9604 -2.9461 -2.9302 -2.9199 -2.9076 -2.8925 -2.8892 -2.8747 -2.8604 -2.8425 -2.8283 -1.5064 -1.4806 0.7306 0.7315 0.7744 0.7783 2.1151 2.1258 3.5096 3.5332 3.6694 3.6717 3.9143 3.9663 4.7446 4.7568 5.2229 5.2286 5.6557 5.7096 5.7856 5.8221 6.1456 6.1667 6.4227 6.4288 7.7970 7.8784 8.2351 8.3035 8.4396 8.4643 9.3320 9.5169 10.0972 10.1106 10.1741 10.2669 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4000-0.3097-0.2192 ( 6631 PWs) bands (ev): -6.3649 -6.3574 -5.5228 -5.5036 -5.4326 -5.4001 -5.1586 -5.1518 -5.1386 -5.1369 -5.1232 -5.1187 -5.0871 -5.0695 -5.0094 -4.9570 -4.8376 -4.8112 -3.0409 -3.0330 -3.0177 -3.0037 -2.9885 -2.9832 -2.9794 -2.9612 -2.9567 -2.9324 -2.9207 -2.9040 -2.8859 -2.8688 -2.8592 -2.8581 -2.8146 -2.8094 -1.4135 -1.3921 0.7157 0.7184 1.1074 1.1153 2.0447 2.0497 2.8497 2.8899 3.4803 3.5905 3.9760 4.0792 4.7385 4.7472 5.1435 5.1928 5.3620 5.4278 5.7001 5.7282 5.9264 5.9728 6.2878 6.2971 8.2425 8.3352 8.6283 8.7439 9.1350 9.2003 9.4226 9.7260 10.1019 10.1859 10.3933 10.5756 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4000-0.1031 0.0733 ( 6636 PWs) bands (ev): -6.5095 -6.5040 -5.5018 -5.4822 -5.4128 -5.3738 -5.1577 -5.1497 -5.1431 -5.1364 -5.1293 -5.1173 -5.1055 -5.0920 -4.9396 -4.8874 -4.7701 -4.7329 -3.0372 -3.0274 -3.0204 -3.0050 -2.9932 -2.9886 -2.9718 -2.9586 -2.9514 -2.9405 -2.9155 -2.9037 -2.8876 -2.8742 -2.8565 -2.8305 -2.7902 -2.7731 -1.2799 -1.2698 0.6992 0.7034 1.4223 1.4366 2.0592 2.0907 2.8260 2.8654 3.0930 3.1772 4.0256 4.0743 4.2132 4.2360 4.9218 5.0125 5.3176 5.3815 5.6655 5.7023 5.7393 5.7650 6.1120 6.1517 8.3101 8.6829 8.8193 8.9847 9.2947 9.6193 9.8166 9.9513 10.3074 10.3739 10.6972 10.9981 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4000-0.1031 0.2925 ( 6635 PWs) bands (ev): -6.4537 -6.4462 -5.4972 -5.4706 -5.4080 -5.3651 -5.1604 -5.1533 -5.1407 -5.1347 -5.1284 -5.1171 -5.1018 -5.0873 -4.9821 -4.9281 -4.8048 -4.7583 -3.0431 -3.0343 -3.0218 -3.0096 -2.9954 -2.9870 -2.9771 -2.9707 -2.9512 -2.9414 -2.9260 -2.9083 -2.8924 -2.8783 -2.8703 -2.8396 -2.8076 -2.7828 -1.3922 -1.3678 0.7868 0.7946 1.2205 1.2299 2.0369 2.0767 2.9596 3.0339 3.4270 3.4424 4.0541 4.0901 4.6638 4.7198 4.8576 4.9156 5.2175 5.2494 5.5725 5.5832 5.9940 6.0101 6.2105 6.2272 7.8149 8.0744 8.6073 8.8036 8.9542 9.1659 9.6761 9.7720 10.1839 10.3843 10.6743 10.8051 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4000-0.1031 0.5117 ( 6640 PWs) bands (ev): -6.3585 -6.3502 -5.5096 -5.4997 -5.4156 -5.3813 -5.1605 -5.1533 -5.1389 -5.1381 -5.1201 -5.1195 -5.0864 -5.0784 -5.0179 -4.9888 -4.8245 -4.8210 -3.0491 -3.0408 -3.0190 -3.0079 -2.9942 -2.9905 -2.9750 -2.9688 -2.9602 -2.9349 -2.9269 -2.9046 -2.8932 -2.8710 -2.8664 -2.8581 -2.8212 -2.8081 -1.4607 -1.4311 0.7400 0.7424 1.0292 1.0369 2.0966 2.1061 3.2360 3.2414 3.6237 3.6265 3.9744 3.9913 4.7101 4.7308 4.9902 5.0297 5.3537 5.3543 5.5419 5.5852 6.2721 6.2723 6.3428 6.3500 7.7356 7.7995 8.6026 8.6766 8.8156 8.8768 9.6048 9.6969 9.9943 10.1659 10.4246 10.4372 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4000-0.1031-0.3651 ( 6631 PWs) bands (ev): -6.3649 -6.3574 -5.5228 -5.5036 -5.4326 -5.4001 -5.1586 -5.1518 -5.1386 -5.1369 -5.1232 -5.1187 -5.0871 -5.0695 -5.0094 -4.9570 -4.8376 -4.8112 -3.0409 -3.0330 -3.0177 -3.0037 -2.9885 -2.9832 -2.9794 -2.9612 -2.9567 -2.9324 -2.9207 -2.9040 -2.8859 -2.8688 -2.8592 -2.8581 -2.8146 -2.8094 -1.4135 -1.3921 0.7157 0.7184 1.1074 1.1153 2.0447 2.0497 2.8497 2.8899 3.4803 3.5905 3.9760 4.0792 4.7385 4.7472 5.1435 5.1928 5.3620 5.4278 5.7001 5.7282 5.9264 5.9728 6.2878 6.2971 8.2425 8.3352 8.6283 8.7439 9.1350 9.2003 9.4226 9.7260 10.1019 10.1859 10.3933 10.5756 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4000-0.1031-0.1459 ( 6621 PWs) bands (ev): -6.4636 -6.4569 -5.5060 -5.4945 -5.4260 -5.3924 -5.1582 -5.1462 -5.1412 -5.1383 -5.1267 -5.1188 -5.1003 -5.0862 -4.9444 -4.8941 -4.8005 -4.7741 -3.0321 -3.0253 -3.0245 -3.0032 -2.9899 -2.9875 -2.9643 -2.9619 -2.9473 -2.9307 -2.9167 -2.9039 -2.8791 -2.8741 -2.8579 -2.8515 -2.7850 -2.7830 -1.3085 -1.2992 0.7142 0.7197 1.3094 1.3220 2.0858 2.0925 2.8204 2.8482 3.0203 3.0301 3.9384 3.9945 4.4795 4.5255 4.9497 5.0160 5.4533 5.4811 5.5723 5.5930 6.0353 6.0463 6.0947 6.1117 8.4715 8.4829 8.9717 9.1837 9.5859 9.6552 9.9173 10.0046 10.0988 10.2781 10.5879 10.6223 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 the Fermi energy is 6.8678 ev ! total energy = -432.28320440 Ry Harris-Foulkes estimate = -432.28320441 Ry estimated scf accuracy < 8.1E-09 Ry The total energy is the sum of the following terms: one-electron contribution = -97.88898984 Ry hartree contribution = 88.66559444 Ry xc contribution = -123.98825209 Ry ewald contribution = -299.07155692 Ry smearing contrib. (-TS) = -0.00000000 Ry convergence has been achieved in 49 iterations Writing output data file Tl3SbS3.save init_run : 18.61s CPU 28.25s WALL ( 1 calls) electrons : 1862.39s CPU 1908.77s WALL ( 1 calls) Called by init_run: wfcinit : 11.90s CPU 13.39s WALL ( 1 calls) potinit : 0.70s CPU 2.17s WALL ( 1 calls) Called by electrons: c_bands : 1561.98s CPU 1600.90s WALL ( 50 calls) sum_band : 269.70s CPU 273.63s WALL ( 50 calls) v_of_rho : 0.57s CPU 1.56s WALL ( 50 calls) v_h : 0.05s CPU 0.10s WALL ( 50 calls) v_xc : 0.51s CPU 1.19s WALL ( 50 calls) newd : 28.80s CPU 31.03s WALL ( 50 calls) mix_rho : 0.95s CPU 1.59s WALL ( 50 calls) Called by c_bands: init_us_2 : 3.43s CPU 4.80s WALL ( 6363 calls) cegterg : 1478.58s CPU 1516.40s WALL ( 3150 calls) Called by sum_band: sum_band:bec : 32.25s CPU 32.92s WALL ( 3150 calls) addusdens : 11.46s CPU 11.47s WALL ( 50 calls) Called by *egterg: h_psi : 900.39s CPU 911.81s WALL ( 10044 calls) s_psi : 117.68s CPU 118.26s WALL ( 10044 calls) g_psi : 1.31s CPU 1.30s WALL ( 6831 calls) cdiaghg : 246.06s CPU 245.13s WALL ( 9918 calls) cegterg:over : 94.81s CPU 94.32s WALL ( 6831 calls) cegterg:upda : 21.20s CPU 23.19s WALL ( 6831 calls) cegterg:last : 13.65s CPU 14.53s WALL ( 3150 calls) Called by h_psi: h_psi:vloc : 688.48s CPU 697.09s WALL ( 10044 calls) h_psi:vnl : 210.98s CPU 212.98s WALL ( 10044 calls) add_vuspsi : 88.80s CPU 91.45s WALL ( 10044 calls) General routines calbec : 174.75s CPU 174.14s WALL ( 13194 calls) fft : 1.44s CPU 2.59s WALL ( 1544 calls) ffts : 0.56s CPU 0.80s WALL ( 400 calls) fftw : 805.36s CPU 815.38s WALL ( 2587464 calls) interpolate : 0.90s CPU 1.17s WALL ( 400 calls) Parallel routines fft_scatter : 445.77s CPU 452.32s WALL ( 2589408 calls) PWSCF : 31m39.28s CPU 33m20.14s WALL This run was terminated on: 10:12: 3 25Oct2015 =------------------------------------------------------------------------------= JOB DONE. =------------------------------------------------------------------------------=