Program PWSCF v.5.1.1 starts on 26Oct2015 at 7:39:19 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 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 43 36 10 1344 1049 166 Max 44 37 11 1348 1067 171 Sum 2075 1771 519 64569 50815 8105 bravais-lattice index = 14 lattice parameter (alat) = 11.3324 a.u. unit-cell volume = 1247.1984 (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 = 211.0000 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)= 11.332374 celldm(2)= 1.000000 celldm(3)= 1.000000 celldm(4)= -0.273622 celldm(5)= -0.273622 celldm(6)= -0.273622 crystal axes: (cart. coord. in units of alat) a(1) = ( 1.000000 0.000000 0.000000 ) a(2) = ( -0.273622 0.961837 0.000000 ) a(3) = ( -0.273622 -0.362318 0.890987 ) reciprocal axes: (cart. coord. in units 2 pi/alat) b(1) = ( 1.000000 0.284478 0.422782 ) b(2) = ( 0.000000 1.039677 0.422782 ) b(3) = ( 0.000000 0.000000 1.122351 ) 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 As read from file: /home/autes/Pseudo/As.rel-pbe-n-rrkjus_psl.1.0.0.UPF MD5 check sum: 91883ac77fc8b4c49e33555c42516b17 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 1209 points, 6 beta functions with: l(1) = 0 l(2) = 0 l(3) = 1 l(4) = 1 l(5) = 1 l(6) = 1 Q(r) pseudized with 0 coefficients PseudoPot. # 3 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 atomic species valence mass pseudopotential S 6.00 32.06500 S( 1.00) As 5.00 74.92160 As( 1.00) Tl 13.00 204.38330 Tl( 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 0.2244703), wk = 0.0160000 k( 3) = ( 0.0000000 0.0000000 0.4489406), wk = 0.0160000 k( 4) = ( 0.0000000 0.2079354 0.0845564), wk = 0.0160000 k( 5) = ( 0.0000000 0.2079354 0.3090267), wk = 0.0160000 k( 6) = ( 0.0000000 0.2079354 0.5334970), wk = 0.0160000 k( 7) = ( 0.0000000 0.2079354 -0.3643841), wk = 0.0160000 k( 8) = ( 0.0000000 0.2079354 -0.1399138), wk = 0.0160000 k( 9) = ( 0.0000000 0.4158707 0.1691129), wk = 0.0160000 k( 10) = ( 0.0000000 0.4158707 0.3935831), wk = 0.0160000 k( 11) = ( 0.0000000 0.4158707 0.6180534), wk = 0.0160000 k( 12) = ( 0.0000000 0.4158707 -0.2798277), wk = 0.0160000 k( 13) = ( 0.0000000 0.4158707 -0.0553574), wk = 0.0160000 k( 14) = ( 0.2000000 0.0568956 0.0845564), wk = 0.0160000 k( 15) = ( 0.2000000 0.0568956 0.3090267), wk = 0.0160000 k( 16) = ( 0.2000000 0.0568956 0.5334970), wk = 0.0160000 k( 17) = ( 0.2000000 0.0568956 -0.3643841), wk = 0.0160000 k( 18) = ( 0.2000000 0.0568956 -0.1399138), wk = 0.0160000 k( 19) = ( 0.2000000 0.2648310 0.1691129), wk = 0.0160000 k( 20) = ( 0.2000000 0.2648310 0.3935831), wk = 0.0160000 k( 21) = ( 0.2000000 0.2648310 0.6180534), wk = 0.0160000 k( 22) = ( 0.2000000 0.2648310 -0.2798277), wk = 0.0160000 k( 23) = ( 0.2000000 0.2648310 -0.0553574), wk = 0.0160000 k( 24) = ( 0.2000000 0.4727664 0.2536693), wk = 0.0160000 k( 25) = ( 0.2000000 0.4727664 0.4781396), wk = 0.0160000 k( 26) = ( 0.2000000 0.4727664 0.7026099), wk = 0.0160000 k( 27) = ( 0.2000000 0.4727664 -0.1952712), wk = 0.0160000 k( 28) = ( 0.2000000 0.4727664 0.0291990), wk = 0.0160000 k( 29) = ( 0.2000000 -0.3589751 -0.0845564), wk = 0.0160000 k( 30) = ( 0.2000000 -0.3589751 0.1399138), wk = 0.0160000 k( 31) = ( 0.2000000 -0.3589751 0.3643841), wk = 0.0160000 k( 32) = ( 0.2000000 -0.3589751 -0.5334970), wk = 0.0160000 k( 33) = ( 0.2000000 -0.3589751 -0.3090267), wk = 0.0160000 k( 34) = ( 0.2000000 -0.1510397 0.0000000), wk = 0.0160000 k( 35) = ( 0.2000000 -0.1510397 0.2244703), wk = 0.0160000 k( 36) = ( 0.2000000 -0.1510397 0.4489406), wk = 0.0160000 k( 37) = ( 0.2000000 -0.1510397 -0.4489406), wk = 0.0160000 k( 38) = ( 0.2000000 -0.1510397 -0.2244703), wk = 0.0160000 k( 39) = ( 0.4000000 0.1137913 0.1691129), wk = 0.0160000 k( 40) = ( 0.4000000 0.1137913 0.3935831), wk = 0.0160000 k( 41) = ( 0.4000000 0.1137913 0.6180534), wk = 0.0160000 k( 42) = ( 0.4000000 0.1137913 -0.2798277), wk = 0.0160000 k( 43) = ( 0.4000000 0.1137913 -0.0553574), wk = 0.0160000 k( 44) = ( 0.4000000 0.3217266 0.2536693), wk = 0.0160000 k( 45) = ( 0.4000000 0.3217266 0.4781396), wk = 0.0160000 k( 46) = ( 0.4000000 0.3217266 0.7026099), wk = 0.0160000 k( 47) = ( 0.4000000 0.3217266 -0.1952712), wk = 0.0160000 k( 48) = ( 0.4000000 0.3217266 0.0291990), wk = 0.0160000 k( 49) = ( 0.4000000 0.5296620 0.3382257), wk = 0.0160000 k( 50) = ( 0.4000000 0.5296620 0.5626960), wk = 0.0160000 k( 51) = ( 0.4000000 0.5296620 0.7871663), wk = 0.0160000 k( 52) = ( 0.4000000 0.5296620 -0.1107148), wk = 0.0160000 k( 53) = ( 0.4000000 0.5296620 0.1137555), wk = 0.0160000 k( 54) = ( 0.4000000 -0.3020794 0.0000000), wk = 0.0160000 k( 55) = ( 0.4000000 -0.3020794 0.2244703), wk = 0.0160000 k( 56) = ( 0.4000000 -0.3020794 0.4489406), wk = 0.0160000 k( 57) = ( 0.4000000 -0.3020794 -0.4489406), wk = 0.0160000 k( 58) = ( 0.4000000 -0.3020794 -0.2244703), wk = 0.0160000 k( 59) = ( 0.4000000 -0.0941441 0.0845564), wk = 0.0160000 k( 60) = ( 0.4000000 -0.0941441 0.3090267), wk = 0.0160000 k( 61) = ( 0.4000000 -0.0941441 0.5334970), wk = 0.0160000 k( 62) = ( 0.4000000 -0.0941441 -0.3643841), wk = 0.0160000 k( 63) = ( 0.4000000 -0.0941441 -0.1399138), 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: 64569 G-vectors FFT dimensions: ( 54, 54, 54) Smooth grid: 50815 G-vectors FFT dimensions: ( 50, 50, 50) Largest allocated arrays est. size (Mb) dimensions Kohn-Sham Wavefunctions 0.32 Mb ( 280, 74) NL pseudopotentials 0.47 Mb ( 140, 218) Each V/rho on FFT grid 0.09 Mb ( 5832) Each G-vector array 0.01 Mb ( 1345) G-vector shells 0.01 Mb ( 1098) Largest temporary arrays est. size (Mb) dimensions Auxiliary wavefunctions 1.26 Mb ( 280, 296) Each subspace H/S matrix 1.34 Mb ( 296, 296) Each matrix 0.49 Mb ( 218, 2, 74) Arrays for rho mixing 0.71 Mb ( 5832, 8) Initial potential from superposition of free atoms starting charge 61.99373, renormalised to 62.00000 Starting wfc are 86 randomized atomic wfcs total cpu time spent up to now is 50.8 secs per-process dynamical memory: 64.6 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 = 6.94E-04, avg # of iterations = 2.0 total cpu time spent up to now is 121.4 secs total energy = -432.61885320 Ry Harris-Foulkes estimate = -432.79786619 Ry estimated scf accuracy < 0.42606785 Ry iteration # 2 ecut= 45.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 6.87E-04, avg # of iterations = 2.0 total cpu time spent up to now is 155.1 secs total energy = -432.66494138 Ry Harris-Foulkes estimate = -432.69105689 Ry estimated scf accuracy < 0.10044763 Ry iteration # 3 ecut= 45.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 1.62E-04, avg # of iterations = 4.8 total cpu time spent up to now is 210.3 secs total energy = -432.22446266 Ry Harris-Foulkes estimate = -432.94377737 Ry estimated scf accuracy < 65.33275482 Ry iteration # 4 ecut= 45.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 1.62E-04, avg # of iterations = 3.1 total cpu time spent up to now is 254.6 secs total energy = -432.68560484 Ry Harris-Foulkes estimate = -432.68841346 Ry estimated scf accuracy < 0.03293306 Ry iteration # 5 ecut= 45.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 5.31E-05, avg # of iterations = 2.0 total cpu time spent up to now is 288.9 secs total energy = -432.67509462 Ry Harris-Foulkes estimate = -432.69943906 Ry estimated scf accuracy < 1.19283425 Ry iteration # 6 ecut= 45.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 5.31E-05, avg # of iterations = 2.0 total cpu time spent up to now is 323.3 secs total energy = -432.68729979 Ry Harris-Foulkes estimate = -432.68747056 Ry estimated scf accuracy < 0.00249853 Ry iteration # 7 ecut= 45.00 Ry beta=0.30 Davidson diagonalization with overlap c_bands: 1 eigenvalues not converged c_bands: 1 eigenvalues not converged c_bands: 1 eigenvalues not converged ethr = 4.03E-06, avg # of iterations = 6.5 total cpu time spent up to now is 370.2 secs total energy = -432.68699110 Ry Harris-Foulkes estimate = -432.68776620 Ry estimated scf accuracy < 0.03541668 Ry iteration # 8 ecut= 45.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 4.03E-06, avg # of iterations = 2.2 total cpu time spent up to now is 404.5 secs total energy = -432.68741834 Ry Harris-Foulkes estimate = -432.68744171 Ry estimated scf accuracy < 0.00152030 Ry iteration # 9 ecut= 45.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 2.45E-06, avg # of iterations = 1.0 total cpu time spent up to now is 433.1 secs total energy = -432.68742715 Ry Harris-Foulkes estimate = -432.68743714 Ry estimated scf accuracy < 0.00039936 Ry iteration # 10 ecut= 45.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 6.44E-07, avg # of iterations = 2.0 total cpu time spent up to now is 465.4 secs total energy = -432.68743057 Ry Harris-Foulkes estimate = -432.68745121 Ry estimated scf accuracy < 0.00116246 Ry iteration # 11 ecut= 45.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 6.44E-07, avg # of iterations = 2.0 total cpu time spent up to now is 499.6 secs total energy = -432.68744284 Ry Harris-Foulkes estimate = -432.68744315 Ry estimated scf accuracy < 0.00003524 Ry iteration # 12 ecut= 45.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 5.68E-08, avg # of iterations = 2.0 total cpu time spent up to now is 532.0 secs total energy = -432.68744356 Ry Harris-Foulkes estimate = -432.68744513 Ry estimated scf accuracy < 0.00009694 Ry iteration # 13 ecut= 45.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 5.68E-08, avg # of iterations = 2.0 total cpu time spent up to now is 563.8 secs total energy = -432.68744515 Ry Harris-Foulkes estimate = -432.68744502 Ry estimated scf accuracy < 0.00000547 Ry iteration # 14 ecut= 45.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 8.82E-09, avg # of iterations = 2.0 total cpu time spent up to now is 597.0 secs total energy = -432.68744498 Ry Harris-Foulkes estimate = -432.68744577 Ry estimated scf accuracy < 0.00004244 Ry iteration # 15 ecut= 45.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 8.82E-09, avg # of iterations = 2.0 total cpu time spent up to now is 630.2 secs total energy = -432.68744559 Ry Harris-Foulkes estimate = -432.68744555 Ry estimated scf accuracy < 0.00000572 Ry iteration # 16 ecut= 45.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 8.82E-09, avg # of iterations = 1.0 total cpu time spent up to now is 658.8 secs total energy = -432.68744569 Ry Harris-Foulkes estimate = -432.68744567 Ry estimated scf accuracy < 0.00000015 Ry iteration # 17 ecut= 45.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 2.50E-10, avg # of iterations = 3.0 total cpu time spent up to now is 696.6 secs total energy = -432.68744560 Ry Harris-Foulkes estimate = -432.68744584 Ry estimated scf accuracy < 0.00001295 Ry iteration # 18 ecut= 45.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 2.50E-10, avg # of iterations = 3.0 total cpu time spent up to now is 734.3 secs total energy = -432.68744572 Ry Harris-Foulkes estimate = -432.68744575 Ry estimated scf accuracy < 0.00000126 Ry iteration # 19 ecut= 45.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 2.50E-10, avg # of iterations = 2.0 total cpu time spent up to now is 768.3 secs total energy = -432.68744573 Ry Harris-Foulkes estimate = -432.68744576 Ry estimated scf accuracy < 0.00000169 Ry iteration # 20 ecut= 45.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 2.50E-10, avg # of iterations = 2.0 total cpu time spent up to now is 804.3 secs total energy = -432.68744575 Ry Harris-Foulkes estimate = -432.68744575 Ry estimated scf accuracy < 0.00000016 Ry iteration # 21 ecut= 45.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 2.50E-10, avg # of iterations = 2.0 total cpu time spent up to now is 836.8 secs total energy = -432.68744575 Ry Harris-Foulkes estimate = -432.68744575 Ry estimated scf accuracy < 0.00000036 Ry iteration # 22 ecut= 45.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 2.50E-10, avg # of iterations = 2.0 total cpu time spent up to now is 869.3 secs total energy = -432.68744575 Ry Harris-Foulkes estimate = -432.68744576 Ry estimated scf accuracy < 0.00000044 Ry iteration # 23 ecut= 45.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 2.50E-10, avg # of iterations = 2.0 total cpu time spent up to now is 901.4 secs total energy = -432.68744575 Ry Harris-Foulkes estimate = -432.68744575 Ry estimated scf accuracy < 0.00000003 Ry iteration # 24 ecut= 45.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 4.36E-11, avg # of iterations = 2.0 total cpu time spent up to now is 935.4 secs total energy = -432.68744575 Ry Harris-Foulkes estimate = -432.68744576 Ry estimated scf accuracy < 0.00000036 Ry iteration # 25 ecut= 45.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 4.36E-11, avg # of iterations = 2.0 total cpu time spent up to now is 969.2 secs total energy = -432.68744575 Ry Harris-Foulkes estimate = -432.68744575 Ry estimated scf accuracy < 0.00000020 Ry iteration # 26 ecut= 45.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 4.36E-11, avg # of iterations = 2.0 total cpu time spent up to now is 1002.1 secs End of self-consistent calculation k = 0.0000 0.0000 0.0000 ( 6345 PWs) bands (ev): -8.0286 -8.0286 -5.7973 -5.7973 -5.7627 -5.7627 -5.0333 -5.0333 -5.0204 -5.0204 -5.0159 -5.0159 -4.9764 -4.9764 -4.8668 -4.8668 -4.8500 -4.8500 -3.0281 -3.0281 -2.8890 -2.8890 -2.8830 -2.8830 -2.8309 -2.8309 -2.8269 -2.8269 -2.8119 -2.8119 -2.7548 -2.7548 -2.7351 -2.7351 -2.7077 -2.7077 -2.0875 -2.0875 1.3290 1.3290 1.6474 1.6474 1.6967 1.6967 2.9640 2.9640 2.9673 2.9673 3.1407 3.1407 3.7182 3.7182 3.7256 3.7256 3.9708 3.9708 5.5981 5.5981 5.6390 5.6390 7.6487 7.6487 8.4266 8.4266 9.0170 9.0170 9.4945 9.4945 9.7873 9.7873 11.0520 11.0520 11.1857 11.1857 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.0000 0.2245 ( 6356 PWs) bands (ev): -7.9913 -7.9913 -5.8526 -5.8405 -5.7764 -5.7438 -5.0316 -5.0311 -5.0197 -5.0187 -5.0143 -5.0104 -4.9814 -4.9788 -4.9289 -4.8986 -4.8411 -4.8369 -3.0314 -2.9866 -2.9053 -2.8885 -2.8815 -2.8669 -2.8543 -2.8448 -2.8310 -2.8267 -2.7931 -2.7881 -2.7638 -2.7528 -2.7413 -2.7362 -2.7229 -2.7079 -2.0445 -2.0125 0.8235 0.8236 1.5559 1.5598 1.9134 1.9197 2.5693 2.5762 2.8394 2.8408 3.4444 3.4503 3.8961 3.9200 4.4854 4.5243 4.6772 4.6948 5.3932 5.4050 5.4623 5.4729 7.3476 7.3572 8.2727 8.3285 8.8150 8.8703 9.0813 9.3126 9.8594 10.0376 10.7991 10.9067 11.0725 11.2035 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 0.4489 ( 6358 PWs) bands (ev): -7.9265 -7.9265 -5.9511 -5.9474 -5.7486 -5.7305 -5.0306 -5.0296 -5.0165 -5.0147 -5.0030 -4.9948 -4.9898 -4.9857 -4.9604 -4.9384 -4.8651 -4.8616 -2.9939 -2.9680 -2.9052 -2.8860 -2.8849 -2.8775 -2.8513 -2.8456 -2.8208 -2.8155 -2.7991 -2.7971 -2.7747 -2.7707 -2.7483 -2.7437 -2.7243 -2.7088 -1.9068 -1.8904 0.2300 0.2313 1.3863 1.3880 2.0518 2.0566 2.5673 2.5766 2.8188 2.8208 3.9180 3.9251 4.3235 4.3415 4.8780 4.8892 5.1425 5.1534 5.3849 5.4078 5.7868 5.8157 7.1591 7.1719 7.7876 7.8472 8.5056 8.5303 8.9865 9.1164 9.2912 9.4323 10.1425 10.1445 10.3303 10.6936 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 0.2079 0.0846 ( 6356 PWs) bands (ev): -7.9913 -7.9913 -5.8526 -5.8405 -5.7764 -5.7438 -5.0316 -5.0311 -5.0197 -5.0187 -5.0143 -5.0104 -4.9814 -4.9788 -4.9289 -4.8986 -4.8411 -4.8369 -3.0314 -2.9866 -2.9053 -2.8885 -2.8815 -2.8669 -2.8543 -2.8448 -2.8310 -2.8267 -2.7931 -2.7881 -2.7638 -2.7528 -2.7413 -2.7362 -2.7229 -2.7079 -2.0445 -2.0125 0.8235 0.8236 1.5559 1.5598 1.9134 1.9197 2.5693 2.5762 2.8394 2.8408 3.4444 3.4503 3.8961 3.9200 4.4854 4.5243 4.6772 4.6948 5.3932 5.4050 5.4623 5.4729 7.3476 7.3572 8.2727 8.3285 8.8150 8.8703 9.0813 9.3126 9.8594 10.0376 10.7991 10.9067 11.0725 11.2035 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 0.2079 0.3090 ( 6375 PWs) bands (ev): -7.9513 -7.9506 -5.8574 -5.8355 -5.8166 -5.7611 -5.0300 -5.0287 -5.0180 -5.0161 -5.0072 -5.0063 -4.9839 -4.9839 -4.9744 -4.9139 -4.8960 -4.8347 -3.0249 -2.9841 -2.9237 -2.8929 -2.8797 -2.8583 -2.8513 -2.8448 -2.8361 -2.8267 -2.8064 -2.7825 -2.7661 -2.7603 -2.7529 -2.7394 -2.7259 -2.7154 -2.0093 -1.9817 0.6340 0.6371 1.4974 1.5024 1.6596 1.6616 2.3405 2.3464 3.1834 3.1908 3.9170 3.9272 4.4522 4.4664 4.8214 4.8718 4.9833 5.0050 5.1482 5.1649 5.4324 5.4452 6.9425 6.9829 8.0047 8.0529 8.8697 8.8780 9.1068 9.4452 9.4574 9.7237 10.2878 10.5490 10.7860 10.8447 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 0.2079 0.5335 ( 6337 PWs) bands (ev): -7.8958 -7.8945 -5.9518 -5.9385 -5.8009 -5.7744 -5.0305 -5.0272 -5.0187 -5.0113 -4.9972 -4.9964 -4.9937 -4.9896 -4.9710 -4.9314 -4.9128 -4.8535 -2.9998 -2.9521 -2.9121 -2.8917 -2.8760 -2.8730 -2.8596 -2.8362 -2.8291 -2.8202 -2.8115 -2.7923 -2.7775 -2.7689 -2.7617 -2.7394 -2.7241 -2.7059 -1.8758 -1.8472 0.2739 0.2828 1.3726 1.3920 1.7475 1.7610 2.3735 2.3917 3.2157 3.2398 4.0158 4.0272 4.4646 4.4939 4.8206 4.8544 5.1254 5.1549 5.3774 5.4040 5.7995 5.8230 6.9981 7.0444 7.6849 7.8467 8.5108 8.7852 9.1734 9.3037 9.4632 9.7154 10.0904 10.1790 10.4553 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 = 0.0000 0.2079-0.3644 ( 6357 PWs) bands (ev): -7.9044 -7.9034 -5.9720 -5.9592 -5.8047 -5.7793 -5.0308 -5.0271 -5.0198 -5.0142 -5.0078 -5.0014 -4.9891 -4.9844 -4.9428 -4.9147 -4.8920 -4.8410 -2.9849 -2.9277 -2.9038 -2.8960 -2.8796 -2.8752 -2.8579 -2.8418 -2.8338 -2.8190 -2.8043 -2.7933 -2.7748 -2.7648 -2.7488 -2.7335 -2.7169 -2.7031 -1.8429 -1.8067 0.3255 0.3406 1.4307 1.4496 1.8732 1.8812 2.2620 2.2974 2.9952 3.0299 3.6524 3.6728 4.2527 4.2685 4.8009 4.8535 5.1796 5.1949 5.4974 5.5240 5.6392 5.6681 7.1679 7.2110 7.7092 7.8742 8.6840 8.8665 9.2059 9.3901 9.5655 9.8042 10.4186 10.6215 10.6728 10.9888 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 0.2079-0.1399 ( 6339 PWs) bands (ev): -7.9647 -7.9644 -5.9014 -5.8698 -5.8093 -5.7780 -5.0311 -5.0295 -5.0203 -5.0169 -5.0153 -5.0094 -4.9850 -4.9798 -4.9141 -4.8932 -4.8666 -4.8174 -3.0042 -2.9607 -2.9009 -2.8936 -2.8799 -2.8645 -2.8596 -2.8468 -2.8281 -2.8200 -2.8051 -2.7823 -2.7599 -2.7561 -2.7431 -2.7222 -2.7122 -2.7088 -1.9606 -1.9186 0.6996 0.7172 1.5965 1.6159 2.0386 2.0556 2.1278 2.1551 2.7582 2.7971 3.3469 3.3770 4.2112 4.2196 4.3683 4.4036 5.0221 5.0477 5.2771 5.3061 5.5341 5.5623 7.3874 7.3930 7.8462 7.9748 8.7871 8.9003 9.2785 9.5352 10.0152 10.4537 10.6356 10.8128 11.1776 11.4181 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9996 0.9995 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 0.4159 0.1691 ( 6358 PWs) bands (ev): -7.9265 -7.9265 -5.9511 -5.9474 -5.7486 -5.7305 -5.0306 -5.0296 -5.0165 -5.0147 -5.0030 -4.9948 -4.9898 -4.9857 -4.9604 -4.9384 -4.8651 -4.8616 -2.9939 -2.9680 -2.9052 -2.8860 -2.8849 -2.8775 -2.8513 -2.8456 -2.8208 -2.8155 -2.7991 -2.7971 -2.7747 -2.7707 -2.7483 -2.7437 -2.7243 -2.7088 -1.9068 -1.8904 0.2300 0.2313 1.3863 1.3880 2.0518 2.0566 2.5673 2.5766 2.8188 2.8208 3.9180 3.9251 4.3235 4.3415 4.8780 4.8892 5.1425 5.1534 5.3849 5.4078 5.7868 5.8157 7.1591 7.1719 7.7876 7.8472 8.5056 8.5303 8.9865 9.1164 9.2912 9.4323 10.1425 10.1445 10.3303 10.6935 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 0.4159 0.3936 ( 6337 PWs) bands (ev): -7.8958 -7.8945 -5.9518 -5.9384 -5.8009 -5.7744 -5.0305 -5.0272 -5.0187 -5.0113 -4.9972 -4.9964 -4.9937 -4.9896 -4.9710 -4.9314 -4.9128 -4.8535 -2.9998 -2.9521 -2.9121 -2.8917 -2.8760 -2.8730 -2.8596 -2.8362 -2.8291 -2.8202 -2.8115 -2.7923 -2.7775 -2.7689 -2.7617 -2.7394 -2.7241 -2.7059 -1.8758 -1.8472 0.2739 0.2828 1.3726 1.3920 1.7475 1.7610 2.3735 2.3917 3.2157 3.2398 4.0158 4.0272 4.4646 4.4939 4.8206 4.8544 5.1254 5.1549 5.3774 5.4040 5.7995 5.8230 6.9981 7.0444 7.6849 7.8467 8.5108 8.7852 9.1734 9.3037 9.4632 9.7154 10.0904 10.1790 10.4553 10.8049 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 0.4159 0.6181 ( 6354 PWs) bands (ev): -7.8506 -7.8492 -5.9895 -5.9757 -5.8571 -5.8436 -5.0272 -5.0241 -5.0188 -5.0146 -5.0062 -5.0021 -4.9887 -4.9834 -4.9655 -4.9443 -4.8953 -4.8587 -2.9588 -2.9552 -2.8995 -2.8942 -2.8857 -2.8771 -2.8535 -2.8380 -2.8342 -2.8092 -2.8002 -2.7973 -2.7897 -2.7606 -2.7546 -2.7430 -2.7213 -2.7102 -1.7610 -1.7473 0.3400 0.3484 1.3310 1.3320 1.5867 1.5950 2.4391 2.4430 3.0926 3.1075 3.8061 3.8112 4.4490 4.4572 4.6561 4.7031 5.0854 5.1312 5.4606 5.4669 5.9987 6.0059 6.9974 7.0162 7.8640 7.9668 8.9554 8.9980 9.4356 9.6415 9.7457 9.8073 10.3092 10.5287 10.8112 10.8223 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 0.4159-0.2798 ( 6370 PWs) bands (ev): -7.8559 -7.8552 -6.0017 -5.9964 -5.8574 -5.8378 -5.0279 -5.0228 -5.0190 -5.0154 -5.0109 -5.0062 -4.9877 -4.9821 -4.9444 -4.9438 -4.8780 -4.8507 -2.9709 -2.9092 -2.8989 -2.8947 -2.8908 -2.8738 -2.8629 -2.8492 -2.8394 -2.8055 -2.7962 -2.7828 -2.7759 -2.7635 -2.7567 -2.7363 -2.7228 -2.7081 -1.7502 -1.7205 0.4184 0.4339 1.3590 1.3820 1.5591 1.5775 2.3537 2.3916 2.9238 2.9575 3.7148 3.7337 4.2506 4.3057 4.8061 4.8362 4.9503 4.9752 5.6036 5.6153 5.8572 5.8736 7.1058 7.1410 7.8930 8.0427 8.9127 8.9582 9.3480 9.7077 9.7524 10.0775 10.3996 10.6621 10.8000 11.0939 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 0.4159-0.0554 ( 6357 PWs) bands (ev): -7.9044 -7.9034 -5.9720 -5.9592 -5.8048 -5.7793 -5.0308 -5.0271 -5.0198 -5.0142 -5.0078 -5.0014 -4.9891 -4.9844 -4.9428 -4.9147 -4.8920 -4.8410 -2.9849 -2.9277 -2.9038 -2.8960 -2.8796 -2.8752 -2.8579 -2.8418 -2.8338 -2.8190 -2.8043 -2.7933 -2.7748 -2.7648 -2.7488 -2.7335 -2.7169 -2.7031 -1.8429 -1.8067 0.3255 0.3406 1.4307 1.4496 1.8732 1.8812 2.2620 2.2974 2.9952 3.0299 3.6524 3.6728 4.2527 4.2685 4.8009 4.8535 5.1796 5.1949 5.4974 5.5240 5.6392 5.6681 7.1679 7.2110 7.7092 7.8742 8.6840 8.8665 9.2059 9.3901 9.5655 9.8042 10.4186 10.6215 10.6728 10.9888 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 0.0569 0.0846 ( 6356 PWs) bands (ev): -7.9913 -7.9913 -5.8526 -5.8405 -5.7764 -5.7438 -5.0316 -5.0311 -5.0197 -5.0187 -5.0143 -5.0104 -4.9814 -4.9788 -4.9289 -4.8986 -4.8411 -4.8369 -3.0314 -2.9866 -2.9053 -2.8885 -2.8815 -2.8669 -2.8543 -2.8448 -2.8310 -2.8267 -2.7931 -2.7881 -2.7638 -2.7528 -2.7413 -2.7362 -2.7229 -2.7079 -2.0445 -2.0125 0.8235 0.8236 1.5559 1.5598 1.9134 1.9197 2.5693 2.5762 2.8394 2.8408 3.4444 3.4503 3.8961 3.9200 4.4854 4.5243 4.6772 4.6948 5.3932 5.4050 5.4623 5.4729 7.3476 7.3572 8.2727 8.3285 8.8150 8.8703 9.0813 9.3126 9.8594 10.0376 10.7991 10.9067 11.0725 11.2035 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 0.0569 0.3090 ( 6375 PWs) bands (ev): -7.9513 -7.9506 -5.8574 -5.8355 -5.8166 -5.7611 -5.0300 -5.0287 -5.0180 -5.0161 -5.0072 -5.0063 -4.9839 -4.9839 -4.9744 -4.9139 -4.8960 -4.8347 -3.0249 -2.9841 -2.9237 -2.8929 -2.8797 -2.8583 -2.8513 -2.8448 -2.8361 -2.8267 -2.8064 -2.7825 -2.7661 -2.7603 -2.7529 -2.7394 -2.7259 -2.7154 -2.0093 -1.9817 0.6340 0.6371 1.4974 1.5024 1.6596 1.6616 2.3405 2.3464 3.1834 3.1908 3.9170 3.9272 4.4522 4.4664 4.8214 4.8718 4.9833 5.0050 5.1482 5.1649 5.4324 5.4452 6.9425 6.9829 8.0047 8.0529 8.8697 8.8780 9.1068 9.4452 9.4574 9.7237 10.2878 10.5490 10.7860 10.8447 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 0.0569 0.5335 ( 6337 PWs) bands (ev): -7.8958 -7.8945 -5.9518 -5.9385 -5.8009 -5.7744 -5.0305 -5.0272 -5.0187 -5.0113 -4.9972 -4.9964 -4.9937 -4.9896 -4.9710 -4.9314 -4.9128 -4.8535 -2.9998 -2.9521 -2.9121 -2.8917 -2.8760 -2.8730 -2.8596 -2.8362 -2.8291 -2.8202 -2.8115 -2.7923 -2.7775 -2.7689 -2.7617 -2.7394 -2.7241 -2.7059 -1.8758 -1.8472 0.2739 0.2828 1.3726 1.3920 1.7475 1.7610 2.3735 2.3917 3.2157 3.2398 4.0158 4.0272 4.4646 4.4939 4.8206 4.8544 5.1254 5.1549 5.3774 5.4040 5.7995 5.8230 6.9981 7.0444 7.6849 7.8467 8.5108 8.7852 9.1734 9.3037 9.4632 9.7154 10.0904 10.1790 10.4553 10.8050 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 0.0569-0.3644 ( 6357 PWs) bands (ev): -7.9044 -7.9034 -5.9720 -5.9592 -5.8047 -5.7793 -5.0308 -5.0271 -5.0198 -5.0142 -5.0078 -5.0014 -4.9891 -4.9844 -4.9428 -4.9147 -4.8920 -4.8410 -2.9849 -2.9277 -2.9038 -2.8960 -2.8796 -2.8752 -2.8579 -2.8418 -2.8338 -2.8190 -2.8043 -2.7933 -2.7748 -2.7648 -2.7488 -2.7335 -2.7169 -2.7031 -1.8429 -1.8067 0.3255 0.3406 1.4307 1.4496 1.8732 1.8812 2.2620 2.2974 2.9952 3.0299 3.6524 3.6728 4.2527 4.2685 4.8009 4.8535 5.1796 5.1949 5.4974 5.5240 5.6392 5.6681 7.1679 7.2110 7.7092 7.8742 8.6840 8.8665 9.2059 9.3901 9.5655 9.8042 10.4186 10.6215 10.6728 10.9888 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 0.0569-0.1399 ( 6339 PWs) bands (ev): -7.9647 -7.9644 -5.9014 -5.8698 -5.8093 -5.7780 -5.0311 -5.0295 -5.0203 -5.0169 -5.0153 -5.0094 -4.9850 -4.9798 -4.9141 -4.8932 -4.8666 -4.8174 -3.0042 -2.9607 -2.9009 -2.8936 -2.8799 -2.8645 -2.8596 -2.8468 -2.8281 -2.8200 -2.8051 -2.7823 -2.7599 -2.7561 -2.7431 -2.7222 -2.7122 -2.7088 -1.9606 -1.9186 0.6996 0.7172 1.5965 1.6159 2.0386 2.0556 2.1278 2.1551 2.7582 2.7971 3.3469 3.3770 4.2112 4.2196 4.3683 4.4036 5.0221 5.0477 5.2771 5.3061 5.5341 5.5623 7.3874 7.3930 7.8462 7.9748 8.7871 8.9003 9.2785 9.5352 10.0152 10.4537 10.6356 10.8128 11.1776 11.4181 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9996 0.9995 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 0.2648 0.1691 ( 6375 PWs) bands (ev): -7.9513 -7.9506 -5.8574 -5.8355 -5.8166 -5.7611 -5.0300 -5.0287 -5.0180 -5.0161 -5.0072 -5.0063 -4.9839 -4.9839 -4.9744 -4.9139 -4.8960 -4.8347 -3.0249 -2.9841 -2.9237 -2.8929 -2.8797 -2.8583 -2.8513 -2.8448 -2.8361 -2.8267 -2.8064 -2.7825 -2.7661 -2.7603 -2.7529 -2.7394 -2.7259 -2.7154 -2.0093 -1.9817 0.6340 0.6371 1.4974 1.5024 1.6596 1.6616 2.3405 2.3464 3.1834 3.1908 3.9170 3.9272 4.4522 4.4664 4.8214 4.8718 4.9833 5.0050 5.1482 5.1649 5.4324 5.4452 6.9425 6.9829 8.0047 8.0529 8.8697 8.8780 9.1068 9.4452 9.4574 9.7237 10.2878 10.5490 10.7859 10.8448 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 0.2648 0.3936 ( 6345 PWs) bands (ev): -7.9128 -7.9128 -5.8588 -5.8501 -5.8501 -5.7944 -5.0287 -5.0242 -5.0188 -5.0188 -5.0023 -5.0023 -4.9902 -4.9902 -4.9854 -4.9233 -4.9233 -4.8677 -3.0108 -3.0108 -2.9524 -2.8886 -2.8886 -2.8591 -2.8591 -2.8299 -2.8134 -2.8105 -2.8105 -2.8072 -2.7592 -2.7572 -2.7572 -2.7475 -2.7475 -2.7077 -1.9626 -1.9626 0.8378 0.8378 1.3120 1.3120 1.3428 1.3551 2.8852 2.8852 2.8967 2.9039 4.4771 4.4771 4.6384 4.6384 4.6767 4.7115 4.7296 4.7296 5.2653 5.2653 5.3029 5.3088 6.4435 6.4435 8.6840 8.6840 8.9389 9.1400 9.2102 9.2102 9.6079 9.6079 10.4235 10.5074 10.5074 10.6576 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 0.2648 0.6181 ( 6347 PWs) bands (ev): -7.8666 -7.8665 -5.9588 -5.9510 -5.8387 -5.8219 -5.0270 -5.0267 -5.0202 -5.0154 -5.0083 -4.9996 -4.9880 -4.9862 -4.9550 -4.9401 -4.9106 -4.8884 -2.9976 -2.9727 -2.9235 -2.8907 -2.8896 -2.8744 -2.8636 -2.8320 -2.8222 -2.8181 -2.8044 -2.7880 -2.7739 -2.7735 -2.7478 -2.7435 -2.7323 -2.7003 -1.8295 -1.8108 0.6310 0.6338 1.1886 1.1908 1.5754 1.5856 2.8170 2.8173 2.9034 2.9264 3.9500 3.9603 4.1954 4.2036 4.5622 4.5646 5.1959 5.2336 5.3903 5.4324 5.4974 5.5061 6.9091 6.9121 8.2885 8.3170 9.1169 9.1219 9.4150 9.5031 9.9536 10.1238 10.5013 10.5788 10.7374 10.8645 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 0.2648-0.2798 ( 6346 PWs) bands (ev): -7.8792 -7.8784 -5.9797 -5.9698 -5.8293 -5.8287 -5.0304 -5.0264 -5.0184 -5.0160 -5.0107 -5.0034 -4.9908 -4.9833 -4.9215 -4.9134 -4.9023 -4.8693 -2.9637 -2.9499 -2.9006 -2.8957 -2.8872 -2.8745 -2.8496 -2.8458 -2.8370 -2.8254 -2.8019 -2.7942 -2.7690 -2.7634 -2.7547 -2.7404 -2.7069 -2.7016 -1.7825 -1.7717 0.5728 0.5831 1.2095 1.2096 1.7972 1.7993 2.4202 2.4467 2.7202 2.7275 3.6981 3.7283 4.1909 4.1925 4.5530 4.5872 5.3761 5.3764 5.4814 5.5022 5.7925 5.7951 7.0925 7.1265 7.8072 7.8359 8.8834 9.0006 9.4519 9.5596 9.8107 10.1044 10.5148 10.5271 10.8647 11.1819 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 0.2648-0.0554 ( 6360 PWs) bands (ev): -7.9323 -7.9312 -5.8964 -5.8680 -5.8359 -5.8243 -5.0302 -5.0299 -5.0178 -5.0154 -5.0107 -5.0096 -4.9859 -4.9821 -4.9378 -4.9027 -4.8882 -4.8303 -2.9842 -2.9610 -2.9039 -2.8918 -2.8772 -2.8687 -2.8516 -2.8499 -2.8292 -2.8249 -2.8194 -2.7837 -2.7706 -2.7617 -2.7492 -2.7225 -2.7146 -2.7086 -1.9002 -1.8791 0.5596 0.5740 1.4495 1.4535 1.9229 1.9275 2.0656 2.0844 2.8408 2.8587 3.7346 3.7385 4.3425 4.3500 4.6955 4.7345 5.1113 5.1420 5.3956 5.4193 5.6401 5.6563 7.2527 7.3259 7.6290 7.6309 8.7786 8.8706 9.3483 9.6777 9.6918 10.1083 10.3055 10.5811 10.7584 11.1577 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 0.0001 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 0.4728 0.2537 ( 6337 PWs) bands (ev): -7.8958 -7.8945 -5.9518 -5.9384 -5.8009 -5.7744 -5.0305 -5.0272 -5.0187 -5.0113 -4.9972 -4.9964 -4.9937 -4.9896 -4.9710 -4.9314 -4.9128 -4.8535 -2.9998 -2.9521 -2.9121 -2.8917 -2.8760 -2.8730 -2.8596 -2.8362 -2.8291 -2.8202 -2.8115 -2.7923 -2.7775 -2.7689 -2.7617 -2.7394 -2.7241 -2.7059 -1.8758 -1.8472 0.2739 0.2828 1.3726 1.3920 1.7475 1.7610 2.3735 2.3917 3.2157 3.2398 4.0158 4.0272 4.4646 4.4939 4.8206 4.8544 5.1254 5.1549 5.3774 5.4040 5.7995 5.8230 6.9981 7.0444 7.6849 7.8467 8.5108 8.7852 9.1734 9.3037 9.4632 9.7154 10.0904 10.1790 10.4553 10.8049 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 0.4728 0.4781 ( 6347 PWs) bands (ev): -7.8666 -7.8665 -5.9588 -5.9510 -5.8387 -5.8219 -5.0270 -5.0267 -5.0202 -5.0154 -5.0083 -4.9996 -4.9880 -4.9862 -4.9550 -4.9401 -4.9106 -4.8884 -2.9976 -2.9727 -2.9235 -2.8907 -2.8896 -2.8744 -2.8636 -2.8320 -2.8222 -2.8181 -2.8044 -2.7880 -2.7739 -2.7735 -2.7478 -2.7435 -2.7323 -2.7003 -1.8295 -1.8108 0.6310 0.6338 1.1886 1.1908 1.5754 1.5856 2.8170 2.8173 2.9034 2.9264 3.9500 3.9603 4.1954 4.2036 4.5622 4.5646 5.1959 5.2336 5.3903 5.4324 5.4974 5.5061 6.9091 6.9121 8.2885 8.3170 9.1169 9.1219 9.4150 9.5031 9.9536 10.1238 10.5013 10.5788 10.7374 10.8645 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 0.4728 0.7026 ( 6373 PWs) bands (ev): -7.8266 -7.8260 -5.9809 -5.9741 -5.8914 -5.8749 -5.0273 -5.0239 -5.0200 -5.0177 -5.0122 -5.0037 -4.9878 -4.9802 -4.9497 -4.9435 -4.9238 -4.8875 -2.9816 -2.9661 -2.9124 -2.8955 -2.8950 -2.8744 -2.8661 -2.8294 -2.8270 -2.8211 -2.8033 -2.7900 -2.7695 -2.7673 -2.7463 -2.7375 -2.7325 -2.7092 -1.7409 -1.7152 0.7208 0.7249 1.1399 1.1435 1.4821 1.4863 2.7115 2.7192 2.7928 2.8261 3.4600 3.4627 4.3103 4.3177 4.5865 4.6124 5.3059 5.3064 5.5209 5.5525 5.8170 5.8381 7.0968 7.1106 8.3471 8.4271 8.8698 8.8740 9.7869 9.8799 10.0262 10.0376 10.5673 10.7218 10.9195 11.0821 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 0.4728-0.1953 ( 6355 PWs) bands (ev): -7.8330 -7.8307 -5.9797 -5.9739 -5.8823 -5.8663 -5.0302 -5.0261 -5.0168 -5.0122 -5.0092 -5.0046 -4.9908 -4.9847 -4.9535 -4.9455 -4.9028 -4.8800 -2.9743 -2.9304 -2.9074 -2.8995 -2.8820 -2.8770 -2.8587 -2.8456 -2.8328 -2.8171 -2.8016 -2.7908 -2.7728 -2.7659 -2.7596 -2.7375 -2.7263 -2.7181 -1.7363 -1.7053 0.4623 0.4806 1.0513 1.0566 1.7567 1.7636 2.3657 2.4209 2.9150 2.9589 3.3661 3.3799 4.5458 4.5781 4.8568 4.8790 5.5066 5.5147 5.6431 5.6712 6.0315 6.0442 7.0397 7.1230 7.8362 7.8906 8.5377 8.6817 9.4211 9.5106 9.8423 10.0116 10.2476 10.4750 10.7662 10.9776 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 0.4728 0.0292 ( 6360 PWs) bands (ev): -7.8765 -7.8739 -5.9460 -5.9295 -5.8480 -5.8193 -5.0319 -5.0265 -5.0185 -5.0119 -5.0027 -4.9991 -4.9886 -4.9857 -4.9680 -4.9355 -4.9095 -4.8545 -2.9840 -2.9263 -2.9052 -2.8886 -2.8776 -2.8696 -2.8552 -2.8505 -2.8336 -2.8235 -2.8130 -2.7922 -2.7846 -2.7701 -2.7629 -2.7422 -2.7200 -2.7086 -1.8113 -1.7787 0.2244 0.2413 1.2780 1.2831 1.7559 1.7637 2.2109 2.2362 3.1922 3.2382 3.6746 3.7025 4.7077 4.7354 4.9268 4.9721 5.4283 5.4728 5.5866 5.6167 5.9754 6.0044 7.0074 7.1861 7.5180 7.5643 8.1712 8.5057 9.1573 9.3790 9.4743 9.7256 9.9431 10.0705 10.6021 10.8609 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 0.1607 0.0063 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2000-0.3590-0.0846 ( 6357 PWs) bands (ev): -7.9044 -7.9034 -5.9720 -5.9592 -5.8048 -5.7793 -5.0308 -5.0271 -5.0198 -5.0142 -5.0078 -5.0014 -4.9891 -4.9844 -4.9428 -4.9147 -4.8920 -4.8410 -2.9849 -2.9277 -2.9038 -2.8960 -2.8796 -2.8752 -2.8579 -2.8418 -2.8338 -2.8190 -2.8043 -2.7933 -2.7748 -2.7648 -2.7488 -2.7335 -2.7169 -2.7031 -1.8429 -1.8067 0.3255 0.3406 1.4307 1.4496 1.8732 1.8812 2.2620 2.2974 2.9952 3.0299 3.6524 3.6728 4.2527 4.2685 4.8009 4.8535 5.1796 5.1949 5.4974 5.5240 5.6392 5.6681 7.1679 7.2110 7.7092 7.8742 8.6840 8.8665 9.2059 9.3901 9.5655 9.8042 10.4186 10.6215 10.6728 10.9888 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 = 0.2000-0.3590 0.1399 ( 6346 PWs) bands (ev): -7.8792 -7.8784 -5.9797 -5.9698 -5.8293 -5.8287 -5.0304 -5.0264 -5.0184 -5.0160 -5.0107 -5.0034 -4.9908 -4.9833 -4.9215 -4.9133 -4.9023 -4.8693 -2.9637 -2.9499 -2.9006 -2.8957 -2.8872 -2.8745 -2.8496 -2.8458 -2.8370 -2.8254 -2.8019 -2.7942 -2.7690 -2.7634 -2.7547 -2.7404 -2.7069 -2.7016 -1.7825 -1.7717 0.5728 0.5831 1.2095 1.2096 1.7972 1.7993 2.4202 2.4467 2.7202 2.7275 3.6981 3.7283 4.1909 4.1925 4.5530 4.5872 5.3761 5.3764 5.4814 5.5022 5.7925 5.7951 7.0925 7.1265 7.8072 7.8359 8.8834 9.0006 9.4519 9.5596 9.8107 10.1044 10.5148 10.5271 10.8647 11.1819 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 = 0.2000-0.3590 0.3644 ( 6355 PWs) bands (ev): -7.8330 -7.8307 -5.9797 -5.9739 -5.8823 -5.8663 -5.0302 -5.0261 -5.0168 -5.0122 -5.0092 -5.0046 -4.9908 -4.9847 -4.9535 -4.9455 -4.9028 -4.8800 -2.9743 -2.9304 -2.9074 -2.8995 -2.8820 -2.8770 -2.8587 -2.8456 -2.8328 -2.8171 -2.8016 -2.7908 -2.7728 -2.7659 -2.7596 -2.7375 -2.7263 -2.7181 -1.7363 -1.7053 0.4623 0.4806 1.0513 1.0566 1.7567 1.7636 2.3657 2.4209 2.9150 2.9589 3.3661 3.3799 4.5458 4.5781 4.8568 4.8790 5.5066 5.5147 5.6431 5.6712 6.0315 6.0442 7.0397 7.1230 7.8362 7.8906 8.5377 8.6817 9.4211 9.5106 9.8423 10.0116 10.2476 10.4750 10.7662 10.9776 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 = 0.2000-0.3590-0.5335 ( 6369 PWs) bands (ev): -7.8314 -7.8280 -5.9572 -5.9425 -5.8831 -5.8797 -5.0312 -5.0267 -5.0146 -5.0131 -4.9985 -4.9966 -4.9901 -4.9898 -4.9775 -4.9601 -4.8995 -4.8870 -2.9641 -2.9435 -2.9104 -2.8945 -2.8757 -2.8709 -2.8517 -2.8412 -2.8396 -2.8141 -2.8046 -2.7930 -2.7844 -2.7783 -2.7582 -2.7580 -2.7226 -2.7222 -1.7427 -1.7209 0.2696 0.2862 0.9918 0.9947 1.8269 1.8300 2.3605 2.3612 3.0825 3.1337 3.4872 3.5309 4.8460 4.8622 4.8770 4.9004 5.5816 5.6304 5.9329 5.9363 6.2449 6.2503 6.7187 6.8509 7.6230 7.6959 7.9821 8.4109 9.3822 9.4002 9.6139 9.6676 10.3294 10.4943 10.5139 10.6719 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 0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2000-0.3590-0.3090 ( 6360 PWs) bands (ev): -7.8765 -7.8739 -5.9460 -5.9295 -5.8480 -5.8193 -5.0319 -5.0265 -5.0185 -5.0119 -5.0027 -4.9991 -4.9886 -4.9857 -4.9680 -4.9355 -4.9095 -4.8545 -2.9840 -2.9263 -2.9052 -2.8886 -2.8776 -2.8696 -2.8552 -2.8505 -2.8336 -2.8235 -2.8130 -2.7922 -2.7846 -2.7701 -2.7629 -2.7422 -2.7200 -2.7086 -1.8113 -1.7787 0.2244 0.2413 1.2780 1.2831 1.7559 1.7637 2.2109 2.2362 3.1922 3.2382 3.6746 3.7025 4.7077 4.7354 4.9268 4.9721 5.4283 5.4728 5.5866 5.6167 5.9754 6.0044 7.0074 7.1861 7.5180 7.5643 8.1712 8.5057 9.1573 9.3790 9.4743 9.7256 9.9431 10.0705 10.6021 10.8609 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 0.1607 0.0063 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2000-0.1510 0.0000 ( 6339 PWs) bands (ev): -7.9647 -7.9644 -5.9014 -5.8698 -5.8093 -5.7780 -5.0311 -5.0295 -5.0203 -5.0169 -5.0153 -5.0094 -4.9850 -4.9798 -4.9141 -4.8932 -4.8666 -4.8174 -3.0042 -2.9607 -2.9009 -2.8936 -2.8799 -2.8645 -2.8596 -2.8468 -2.8281 -2.8200 -2.8051 -2.7823 -2.7599 -2.7561 -2.7431 -2.7222 -2.7122 -2.7088 -1.9606 -1.9186 0.6996 0.7172 1.5965 1.6159 2.0386 2.0556 2.1278 2.1551 2.7582 2.7971 3.3469 3.3770 4.2112 4.2196 4.3683 4.4036 5.0221 5.0477 5.2771 5.3061 5.5341 5.5623 7.3874 7.3930 7.8462 7.9748 8.7871 8.9003 9.2785 9.5352 10.0152 10.4537 10.6356 10.8128 11.1776 11.4198 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9996 0.9995 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 = 0.2000-0.1510 0.2245 ( 6360 PWs) bands (ev): -7.9323 -7.9312 -5.8964 -5.8680 -5.8359 -5.8243 -5.0302 -5.0299 -5.0178 -5.0154 -5.0107 -5.0096 -4.9859 -4.9821 -4.9378 -4.9027 -4.8882 -4.8303 -2.9842 -2.9610 -2.9039 -2.8918 -2.8772 -2.8687 -2.8516 -2.8499 -2.8292 -2.8249 -2.8194 -2.7837 -2.7706 -2.7617 -2.7492 -2.7225 -2.7146 -2.7086 -1.9002 -1.8791 0.5596 0.5740 1.4495 1.4535 1.9229 1.9275 2.0656 2.0844 2.8408 2.8587 3.7346 3.7385 4.3425 4.3500 4.6955 4.7345 5.1113 5.1420 5.3956 5.4193 5.6401 5.6563 7.2527 7.3259 7.6290 7.6309 8.7786 8.8706 9.3483 9.6777 9.6918 10.1083 10.3055 10.5811 10.7584 11.1583 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 0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2000-0.1510 0.4489 ( 6360 PWs) bands (ev): -7.8765 -7.8739 -5.9460 -5.9295 -5.8480 -5.8193 -5.0319 -5.0265 -5.0185 -5.0119 -5.0027 -4.9991 -4.9886 -4.9857 -4.9680 -4.9355 -4.9095 -4.8545 -2.9840 -2.9263 -2.9052 -2.8886 -2.8776 -2.8696 -2.8552 -2.8505 -2.8336 -2.8235 -2.8130 -2.7922 -2.7846 -2.7701 -2.7629 -2.7422 -2.7200 -2.7086 -1.8113 -1.7787 0.2244 0.2413 1.2780 1.2831 1.7559 1.7637 2.2109 2.2362 3.1922 3.2382 3.6746 3.7025 4.7077 4.7354 4.9268 4.9721 5.4283 5.4728 5.5866 5.6167 5.9754 6.0044 7.0074 7.1861 7.5180 7.5643 8.1712 8.5057 9.1573 9.3790 9.4743 9.7256 9.9431 10.0705 10.6021 10.8609 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 0.1607 0.0063 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2000-0.1510-0.4489 ( 6360 PWs) bands (ev): -7.8765 -7.8739 -5.9460 -5.9295 -5.8480 -5.8193 -5.0319 -5.0265 -5.0185 -5.0119 -5.0027 -4.9991 -4.9886 -4.9857 -4.9680 -4.9355 -4.9095 -4.8545 -2.9840 -2.9263 -2.9052 -2.8886 -2.8776 -2.8696 -2.8552 -2.8505 -2.8336 -2.8235 -2.8130 -2.7922 -2.7846 -2.7701 -2.7629 -2.7422 -2.7200 -2.7086 -1.8113 -1.7787 0.2244 0.2413 1.2780 1.2831 1.7559 1.7637 2.2109 2.2362 3.1922 3.2382 3.6746 3.7025 4.7077 4.7354 4.9268 4.9721 5.4283 5.4728 5.5866 5.6167 5.9754 6.0044 7.0074 7.1861 7.5180 7.5643 8.1712 8.5057 9.1573 9.3790 9.4743 9.7256 9.9431 10.0705 10.6021 10.8608 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 0.1607 0.0063 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2000-0.1510-0.2245 ( 6360 PWs) bands (ev): -7.9323 -7.9312 -5.8964 -5.8680 -5.8359 -5.8243 -5.0302 -5.0299 -5.0178 -5.0154 -5.0107 -5.0096 -4.9859 -4.9821 -4.9378 -4.9027 -4.8882 -4.8303 -2.9842 -2.9610 -2.9039 -2.8918 -2.8772 -2.8687 -2.8516 -2.8499 -2.8292 -2.8249 -2.8194 -2.7837 -2.7706 -2.7617 -2.7492 -2.7225 -2.7146 -2.7086 -1.9002 -1.8791 0.5596 0.5740 1.4495 1.4535 1.9229 1.9275 2.0656 2.0844 2.8408 2.8587 3.7346 3.7385 4.3425 4.3500 4.6955 4.7345 5.1113 5.1420 5.3956 5.4193 5.6401 5.6563 7.2527 7.3259 7.6290 7.6309 8.7786 8.8706 9.3483 9.6777 9.6918 10.1083 10.3055 10.5811 10.7584 11.1577 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 0.0001 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 0.1138 0.1691 ( 6358 PWs) bands (ev): -7.9265 -7.9265 -5.9511 -5.9474 -5.7486 -5.7305 -5.0306 -5.0296 -5.0165 -5.0147 -5.0030 -4.9948 -4.9898 -4.9857 -4.9604 -4.9384 -4.8651 -4.8616 -2.9939 -2.9680 -2.9052 -2.8860 -2.8849 -2.8775 -2.8513 -2.8456 -2.8208 -2.8155 -2.7991 -2.7971 -2.7747 -2.7707 -2.7483 -2.7437 -2.7243 -2.7088 -1.9068 -1.8904 0.2300 0.2313 1.3863 1.3880 2.0518 2.0566 2.5673 2.5766 2.8188 2.8208 3.9180 3.9251 4.3235 4.3415 4.8780 4.8892 5.1425 5.1534 5.3849 5.4078 5.7868 5.8157 7.1591 7.1719 7.7876 7.8472 8.5056 8.5303 8.9865 9.1164 9.2912 9.4323 10.1425 10.1445 10.3303 10.6935 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 0.1138 0.3936 ( 6337 PWs) bands (ev): -7.8958 -7.8945 -5.9518 -5.9385 -5.8009 -5.7744 -5.0305 -5.0272 -5.0187 -5.0113 -4.9972 -4.9964 -4.9937 -4.9896 -4.9710 -4.9314 -4.9128 -4.8535 -2.9998 -2.9521 -2.9121 -2.8917 -2.8760 -2.8730 -2.8596 -2.8362 -2.8291 -2.8202 -2.8115 -2.7923 -2.7775 -2.7689 -2.7617 -2.7394 -2.7241 -2.7059 -1.8758 -1.8472 0.2739 0.2828 1.3726 1.3920 1.7475 1.7610 2.3735 2.3917 3.2157 3.2398 4.0158 4.0272 4.4646 4.4939 4.8206 4.8544 5.1254 5.1549 5.3774 5.4040 5.7995 5.8230 6.9981 7.0444 7.6849 7.8467 8.5108 8.7852 9.1734 9.3037 9.4632 9.7154 10.0904 10.1790 10.4553 10.8050 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 0.1138 0.6181 ( 6354 PWs) bands (ev): -7.8506 -7.8492 -5.9895 -5.9757 -5.8571 -5.8436 -5.0272 -5.0241 -5.0188 -5.0146 -5.0062 -5.0021 -4.9887 -4.9834 -4.9655 -4.9443 -4.8953 -4.8587 -2.9588 -2.9552 -2.8995 -2.8942 -2.8857 -2.8771 -2.8535 -2.8380 -2.8342 -2.8092 -2.8002 -2.7973 -2.7897 -2.7606 -2.7546 -2.7430 -2.7213 -2.7102 -1.7610 -1.7473 0.3400 0.3484 1.3310 1.3320 1.5867 1.5950 2.4391 2.4430 3.0926 3.1075 3.8061 3.8112 4.4490 4.4572 4.6561 4.7031 5.0854 5.1312 5.4606 5.4669 5.9987 6.0059 6.9974 7.0162 7.8640 7.9668 8.9554 8.9980 9.4356 9.6415 9.7457 9.8073 10.3092 10.5287 10.8112 10.8223 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 0.1138-0.2798 ( 6370 PWs) bands (ev): -7.8559 -7.8552 -6.0017 -5.9964 -5.8574 -5.8378 -5.0279 -5.0228 -5.0190 -5.0154 -5.0109 -5.0062 -4.9877 -4.9821 -4.9444 -4.9438 -4.8780 -4.8507 -2.9709 -2.9092 -2.8989 -2.8947 -2.8908 -2.8738 -2.8629 -2.8492 -2.8394 -2.8055 -2.7962 -2.7828 -2.7759 -2.7635 -2.7567 -2.7363 -2.7228 -2.7081 -1.7502 -1.7205 0.4184 0.4339 1.3590 1.3820 1.5591 1.5775 2.3537 2.3916 2.9238 2.9575 3.7148 3.7337 4.2506 4.3057 4.8061 4.8362 4.9503 4.9752 5.6036 5.6153 5.8572 5.8736 7.1058 7.1410 7.8930 8.0427 8.9127 8.9582 9.3480 9.7077 9.7524 10.0775 10.3996 10.6621 10.8000 11.0939 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 0.1138-0.0554 ( 6357 PWs) bands (ev): -7.9044 -7.9034 -5.9720 -5.9592 -5.8048 -5.7793 -5.0308 -5.0271 -5.0198 -5.0142 -5.0078 -5.0014 -4.9891 -4.9844 -4.9428 -4.9147 -4.8920 -4.8410 -2.9849 -2.9277 -2.9038 -2.8960 -2.8796 -2.8752 -2.8579 -2.8418 -2.8338 -2.8190 -2.8043 -2.7933 -2.7748 -2.7648 -2.7488 -2.7335 -2.7169 -2.7031 -1.8429 -1.8067 0.3255 0.3406 1.4307 1.4496 1.8732 1.8812 2.2620 2.2974 2.9952 3.0299 3.6524 3.6728 4.2527 4.2685 4.8009 4.8535 5.1796 5.1949 5.4974 5.5240 5.6392 5.6681 7.1679 7.2110 7.7092 7.8742 8.6840 8.8665 9.2059 9.3901 9.5655 9.8042 10.4186 10.6215 10.6728 10.9888 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 0.3217 0.2537 ( 6337 PWs) bands (ev): -7.8958 -7.8945 -5.9518 -5.9384 -5.8009 -5.7744 -5.0305 -5.0272 -5.0187 -5.0113 -4.9972 -4.9964 -4.9937 -4.9896 -4.9710 -4.9314 -4.9128 -4.8535 -2.9998 -2.9521 -2.9121 -2.8917 -2.8760 -2.8730 -2.8596 -2.8362 -2.8291 -2.8202 -2.8115 -2.7923 -2.7775 -2.7689 -2.7617 -2.7394 -2.7241 -2.7059 -1.8758 -1.8472 0.2739 0.2828 1.3726 1.3920 1.7475 1.7610 2.3735 2.3917 3.2157 3.2398 4.0158 4.0272 4.4646 4.4939 4.8206 4.8544 5.1254 5.1549 5.3774 5.4040 5.7995 5.8230 6.9981 7.0444 7.6849 7.8467 8.5108 8.7852 9.1734 9.3037 9.4632 9.7154 10.0904 10.1790 10.4553 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 0.3217 0.4781 ( 6347 PWs) bands (ev): -7.8666 -7.8665 -5.9588 -5.9510 -5.8387 -5.8219 -5.0270 -5.0267 -5.0202 -5.0154 -5.0083 -4.9996 -4.9880 -4.9862 -4.9550 -4.9401 -4.9106 -4.8884 -2.9976 -2.9727 -2.9235 -2.8907 -2.8896 -2.8744 -2.8636 -2.8320 -2.8222 -2.8181 -2.8044 -2.7880 -2.7739 -2.7735 -2.7478 -2.7435 -2.7323 -2.7003 -1.8295 -1.8108 0.6310 0.6338 1.1886 1.1908 1.5754 1.5856 2.8170 2.8173 2.9034 2.9264 3.9500 3.9603 4.1954 4.2036 4.5622 4.5646 5.1959 5.2336 5.3903 5.4324 5.4974 5.5061 6.9091 6.9121 8.2885 8.3170 9.1169 9.1219 9.4150 9.5031 9.9536 10.1238 10.5013 10.5788 10.7374 10.8645 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 0.3217 0.7026 ( 6373 PWs) bands (ev): -7.8266 -7.8260 -5.9809 -5.9741 -5.8914 -5.8749 -5.0273 -5.0239 -5.0200 -5.0177 -5.0122 -5.0037 -4.9878 -4.9802 -4.9497 -4.9435 -4.9238 -4.8875 -2.9816 -2.9661 -2.9124 -2.8955 -2.8950 -2.8744 -2.8661 -2.8294 -2.8270 -2.8211 -2.8033 -2.7900 -2.7695 -2.7673 -2.7463 -2.7375 -2.7325 -2.7092 -1.7409 -1.7152 0.7208 0.7249 1.1399 1.1435 1.4821 1.4863 2.7115 2.7192 2.7928 2.8261 3.4600 3.4627 4.3103 4.3177 4.5865 4.6124 5.3059 5.3064 5.5209 5.5525 5.8170 5.8381 7.0968 7.1106 8.3471 8.4271 8.8698 8.8740 9.7869 9.8799 10.0262 10.0376 10.5673 10.7218 10.9195 11.0819 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 0.3217-0.1953 ( 6355 PWs) bands (ev): -7.8330 -7.8307 -5.9797 -5.9739 -5.8823 -5.8663 -5.0302 -5.0261 -5.0168 -5.0122 -5.0092 -5.0046 -4.9908 -4.9847 -4.9535 -4.9455 -4.9028 -4.8800 -2.9743 -2.9304 -2.9074 -2.8995 -2.8820 -2.8770 -2.8587 -2.8456 -2.8328 -2.8171 -2.8016 -2.7908 -2.7728 -2.7659 -2.7596 -2.7375 -2.7263 -2.7181 -1.7363 -1.7053 0.4623 0.4806 1.0513 1.0566 1.7567 1.7636 2.3657 2.4209 2.9150 2.9589 3.3661 3.3799 4.5458 4.5781 4.8568 4.8790 5.5066 5.5147 5.6431 5.6712 6.0315 6.0442 7.0397 7.1230 7.8362 7.8906 8.5377 8.6817 9.4211 9.5106 9.8423 10.0116 10.2476 10.4750 10.7662 10.9776 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 0.3217 0.0292 ( 6360 PWs) bands (ev): -7.8765 -7.8739 -5.9460 -5.9295 -5.8480 -5.8193 -5.0319 -5.0265 -5.0185 -5.0119 -5.0027 -4.9991 -4.9886 -4.9857 -4.9680 -4.9355 -4.9095 -4.8545 -2.9840 -2.9263 -2.9052 -2.8886 -2.8776 -2.8696 -2.8552 -2.8505 -2.8336 -2.8235 -2.8130 -2.7922 -2.7846 -2.7701 -2.7629 -2.7422 -2.7200 -2.7086 -1.8113 -1.7787 0.2244 0.2413 1.2780 1.2831 1.7559 1.7637 2.2109 2.2362 3.1922 3.2382 3.6746 3.7025 4.7077 4.7354 4.9268 4.9721 5.4283 5.4728 5.5866 5.6167 5.9754 6.0044 7.0074 7.1861 7.5180 7.5643 8.1712 8.5057 9.1573 9.3790 9.4743 9.7256 9.9431 10.0705 10.6021 10.8608 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 0.1607 0.0063 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4000 0.5297 0.3382 ( 6354 PWs) bands (ev): -7.8506 -7.8492 -5.9895 -5.9757 -5.8571 -5.8436 -5.0272 -5.0241 -5.0188 -5.0146 -5.0062 -5.0021 -4.9887 -4.9834 -4.9655 -4.9443 -4.8953 -4.8587 -2.9588 -2.9552 -2.8995 -2.8942 -2.8857 -2.8771 -2.8535 -2.8380 -2.8342 -2.8092 -2.8002 -2.7973 -2.7897 -2.7606 -2.7546 -2.7430 -2.7213 -2.7102 -1.7610 -1.7473 0.3400 0.3484 1.3310 1.3320 1.5867 1.5950 2.4391 2.4430 3.0926 3.1075 3.8061 3.8112 4.4490 4.4572 4.6561 4.7031 5.0854 5.1312 5.4606 5.4669 5.9987 6.0059 6.9974 7.0162 7.8640 7.9668 8.9554 8.9980 9.4356 9.6415 9.7457 9.8073 10.3092 10.5287 10.8112 10.8223 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 0.5297 0.5627 ( 6373 PWs) bands (ev): -7.8266 -7.8260 -5.9809 -5.9741 -5.8914 -5.8749 -5.0273 -5.0239 -5.0200 -5.0177 -5.0122 -5.0037 -4.9878 -4.9802 -4.9497 -4.9435 -4.9238 -4.8875 -2.9816 -2.9661 -2.9124 -2.8955 -2.8950 -2.8744 -2.8661 -2.8294 -2.8270 -2.8211 -2.8033 -2.7900 -2.7695 -2.7673 -2.7463 -2.7375 -2.7325 -2.7092 -1.7409 -1.7152 0.7208 0.7249 1.1399 1.1435 1.4821 1.4863 2.7115 2.7192 2.7928 2.8261 3.4600 3.4627 4.3103 4.3177 4.5865 4.6124 5.3059 5.3064 5.5209 5.5525 5.8170 5.8381 7.0968 7.1106 8.3471 8.4271 8.8698 8.8740 9.7869 9.8799 10.0262 10.0376 10.5673 10.7218 10.9195 11.0821 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 0.5297 0.7872 ( 6394 PWs) bands (ev): -7.7893 -7.7893 -5.9448 -5.9448 -5.9393 -5.9340 -5.0321 -5.0321 -5.0118 -5.0118 -5.0111 -5.0104 -4.9882 -4.9882 -4.9600 -4.9528 -4.9273 -4.9273 -2.9862 -2.9862 -2.9039 -2.9039 -2.8939 -2.8699 -2.8699 -2.8393 -2.8198 -2.8198 -2.7987 -2.7840 -2.7840 -2.7565 -2.7465 -2.7465 -2.7320 -2.7300 -1.7018 -1.7018 0.7594 0.7594 0.7969 0.7969 1.8852 1.8852 2.6245 2.6245 2.6650 2.6993 3.0035 3.0035 4.6471 4.6757 4.6831 4.6831 5.8008 5.8008 5.8913 5.9152 5.9152 5.9296 7.0111 7.0111 8.1793 8.1793 8.9095 8.9095 9.5952 9.5952 9.8564 10.0457 10.4080 10.4080 10.9266 10.9266 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 0.5297-0.1107 ( 6399 PWs) bands (ev): -7.7929 -7.7902 -5.9455 -5.9369 -5.9245 -5.9184 -5.0326 -5.0318 -5.0158 -5.0081 -5.0007 -4.9992 -4.9949 -4.9890 -4.9742 -4.9737 -4.9189 -4.9176 -2.9840 -2.9563 -2.9132 -2.9063 -2.8742 -2.8695 -2.8597 -2.8478 -2.8376 -2.8207 -2.7946 -2.7868 -2.7784 -2.7747 -2.7515 -2.7495 -2.7340 -2.7324 -1.7263 -1.6981 0.5127 0.5258 0.6927 0.6961 1.9677 1.9853 2.4725 2.4867 2.8396 2.8907 3.2184 3.2419 4.8362 4.8456 4.8733 4.8761 5.8503 5.8815 6.1649 6.1802 6.3013 6.3310 6.6498 6.7346 7.7090 7.7461 8.2248 8.5618 9.3703 9.4690 9.7044 9.8546 10.1754 10.3705 10.8122 10.8801 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 0.5297 0.1138 ( 6369 PWs) bands (ev): -7.8314 -7.8280 -5.9572 -5.9425 -5.8831 -5.8797 -5.0312 -5.0267 -5.0146 -5.0131 -4.9985 -4.9966 -4.9901 -4.9898 -4.9775 -4.9601 -4.8995 -4.8870 -2.9641 -2.9435 -2.9104 -2.8945 -2.8757 -2.8709 -2.8517 -2.8412 -2.8396 -2.8141 -2.8046 -2.7930 -2.7844 -2.7783 -2.7582 -2.7580 -2.7226 -2.7222 -1.7427 -1.7209 0.2696 0.2862 0.9918 0.9947 1.8269 1.8300 2.3605 2.3612 3.0825 3.1337 3.4872 3.5309 4.8460 4.8622 4.8770 4.9004 5.5816 5.6304 5.9329 5.9363 6.2449 6.2503 6.7187 6.8509 7.6230 7.6959 7.9821 8.4109 9.3822 9.4002 9.6139 9.6676 10.3294 10.4943 10.5139 10.6719 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 0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4000-0.3021 0.0000 ( 6370 PWs) bands (ev): -7.8559 -7.8552 -6.0017 -5.9964 -5.8574 -5.8378 -5.0279 -5.0228 -5.0190 -5.0154 -5.0109 -5.0062 -4.9877 -4.9821 -4.9444 -4.9438 -4.8780 -4.8507 -2.9709 -2.9092 -2.8989 -2.8947 -2.8908 -2.8738 -2.8629 -2.8492 -2.8394 -2.8055 -2.7962 -2.7828 -2.7759 -2.7635 -2.7567 -2.7363 -2.7228 -2.7081 -1.7502 -1.7205 0.4184 0.4339 1.3590 1.3820 1.5591 1.5775 2.3537 2.3916 2.9238 2.9575 3.7148 3.7337 4.2506 4.3057 4.8061 4.8362 4.9503 4.9752 5.6036 5.6153 5.8572 5.8736 7.1058 7.1410 7.8930 8.0427 8.9127 8.9582 9.3480 9.7077 9.7524 10.0775 10.3996 10.6621 10.8000 11.0939 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 = 0.4000-0.3021 0.2245 ( 6355 PWs) bands (ev): -7.8330 -7.8307 -5.9797 -5.9739 -5.8823 -5.8663 -5.0302 -5.0261 -5.0168 -5.0122 -5.0092 -5.0046 -4.9908 -4.9847 -4.9535 -4.9455 -4.9028 -4.8800 -2.9743 -2.9304 -2.9074 -2.8995 -2.8820 -2.8770 -2.8587 -2.8456 -2.8328 -2.8171 -2.8016 -2.7908 -2.7728 -2.7659 -2.7596 -2.7375 -2.7263 -2.7181 -1.7363 -1.7053 0.4623 0.4806 1.0513 1.0566 1.7567 1.7636 2.3657 2.4209 2.9150 2.9589 3.3661 3.3799 4.5458 4.5781 4.8568 4.8790 5.5066 5.5147 5.6431 5.6712 6.0315 6.0442 7.0397 7.1230 7.8362 7.8906 8.5377 8.6817 9.4211 9.5106 9.8423 10.0116 10.2476 10.4750 10.7662 10.9776 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 = 0.4000-0.3021 0.4489 ( 6399 PWs) bands (ev): -7.7929 -7.7902 -5.9455 -5.9369 -5.9245 -5.9184 -5.0326 -5.0318 -5.0158 -5.0081 -5.0007 -4.9992 -4.9949 -4.9890 -4.9742 -4.9737 -4.9189 -4.9176 -2.9840 -2.9563 -2.9132 -2.9063 -2.8742 -2.8695 -2.8597 -2.8478 -2.8376 -2.8207 -2.7946 -2.7868 -2.7784 -2.7747 -2.7515 -2.7495 -2.7340 -2.7324 -1.7263 -1.6981 0.5127 0.5258 0.6927 0.6961 1.9677 1.9853 2.4725 2.4867 2.8396 2.8907 3.2184 3.2419 4.8362 4.8456 4.8733 4.8761 5.8503 5.8815 6.1649 6.1802 6.3013 6.3310 6.6498 6.7346 7.7090 7.7461 8.2248 8.5618 9.3703 9.4690 9.7044 9.8546 10.1754 10.3705 10.8122 10.8801 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 = 0.4000-0.3021-0.4489 ( 6399 PWs) bands (ev): -7.7929 -7.7902 -5.9455 -5.9369 -5.9245 -5.9184 -5.0326 -5.0318 -5.0158 -5.0081 -5.0007 -4.9992 -4.9949 -4.9890 -4.9742 -4.9737 -4.9189 -4.9176 -2.9840 -2.9563 -2.9132 -2.9063 -2.8742 -2.8695 -2.8597 -2.8478 -2.8376 -2.8207 -2.7946 -2.7868 -2.7784 -2.7747 -2.7515 -2.7495 -2.7340 -2.7324 -1.7263 -1.6981 0.5127 0.5258 0.6927 0.6961 1.9677 1.9853 2.4725 2.4867 2.8396 2.8907 3.2184 3.2419 4.8362 4.8456 4.8733 4.8761 5.8503 5.8815 6.1649 6.1802 6.3013 6.3310 6.6498 6.7346 7.7090 7.7461 8.2248 8.5618 9.3703 9.4690 9.7044 9.8546 10.1754 10.3705 10.8122 10.8801 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 = 0.4000-0.3021-0.2245 ( 6355 PWs) bands (ev): -7.8330 -7.8307 -5.9797 -5.9739 -5.8823 -5.8663 -5.0302 -5.0261 -5.0168 -5.0122 -5.0092 -5.0046 -4.9908 -4.9847 -4.9535 -4.9455 -4.9028 -4.8800 -2.9743 -2.9304 -2.9074 -2.8995 -2.8820 -2.8770 -2.8587 -2.8456 -2.8328 -2.8171 -2.8016 -2.7908 -2.7728 -2.7659 -2.7596 -2.7375 -2.7263 -2.7181 -1.7363 -1.7053 0.4623 0.4806 1.0513 1.0566 1.7567 1.7636 2.3657 2.4209 2.9150 2.9589 3.3661 3.3799 4.5458 4.5781 4.8568 4.8790 5.5066 5.5147 5.6431 5.6712 6.0315 6.0442 7.0397 7.1230 7.8362 7.8906 8.5377 8.6817 9.4211 9.5106 9.8423 10.0116 10.2476 10.4750 10.7662 10.9776 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 = 0.4000-0.0941 0.0846 ( 6357 PWs) bands (ev): -7.9044 -7.9034 -5.9720 -5.9592 -5.8048 -5.7793 -5.0308 -5.0271 -5.0198 -5.0142 -5.0078 -5.0014 -4.9891 -4.9844 -4.9428 -4.9147 -4.8920 -4.8410 -2.9849 -2.9277 -2.9038 -2.8960 -2.8796 -2.8752 -2.8579 -2.8418 -2.8338 -2.8190 -2.8043 -2.7933 -2.7748 -2.7648 -2.7488 -2.7335 -2.7169 -2.7031 -1.8429 -1.8067 0.3255 0.3406 1.4307 1.4496 1.8732 1.8812 2.2620 2.2974 2.9952 3.0299 3.6524 3.6728 4.2527 4.2685 4.8009 4.8535 5.1796 5.1949 5.4974 5.5240 5.6392 5.6681 7.1679 7.2110 7.7092 7.8742 8.6840 8.8665 9.2059 9.3901 9.5655 9.8042 10.4186 10.6215 10.6728 10.9888 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 = 0.4000-0.0941 0.3090 ( 6360 PWs) bands (ev): -7.8765 -7.8739 -5.9460 -5.9295 -5.8480 -5.8193 -5.0319 -5.0265 -5.0185 -5.0119 -5.0027 -4.9991 -4.9886 -4.9857 -4.9680 -4.9355 -4.9095 -4.8545 -2.9840 -2.9263 -2.9052 -2.8886 -2.8776 -2.8696 -2.8552 -2.8505 -2.8336 -2.8235 -2.8130 -2.7922 -2.7846 -2.7701 -2.7629 -2.7422 -2.7200 -2.7086 -1.8113 -1.7787 0.2244 0.2413 1.2780 1.2831 1.7559 1.7637 2.2109 2.2362 3.1922 3.2382 3.6746 3.7025 4.7077 4.7354 4.9268 4.9721 5.4283 5.4728 5.5866 5.6167 5.9754 6.0044 7.0074 7.1861 7.5180 7.5643 8.1712 8.5057 9.1573 9.3790 9.4743 9.7256 9.9431 10.0705 10.6021 10.8608 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 0.1607 0.0063 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4000-0.0941 0.5335 ( 6369 PWs) bands (ev): -7.8314 -7.8280 -5.9572 -5.9425 -5.8831 -5.8797 -5.0312 -5.0267 -5.0146 -5.0131 -4.9985 -4.9966 -4.9901 -4.9898 -4.9775 -4.9601 -4.8995 -4.8870 -2.9641 -2.9435 -2.9104 -2.8945 -2.8757 -2.8709 -2.8517 -2.8412 -2.8396 -2.8141 -2.8046 -2.7930 -2.7844 -2.7783 -2.7582 -2.7580 -2.7226 -2.7222 -1.7427 -1.7209 0.2696 0.2862 0.9918 0.9947 1.8269 1.8300 2.3605 2.3612 3.0825 3.1337 3.4872 3.5309 4.8460 4.8622 4.8770 4.9004 5.5816 5.6304 5.9329 5.9363 6.2449 6.2503 6.7187 6.8509 7.6230 7.6959 7.9821 8.4109 9.3822 9.4002 9.6139 9.6676 10.3294 10.4943 10.5139 10.6719 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 0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4000-0.0941-0.3644 ( 6355 PWs) bands (ev): -7.8330 -7.8307 -5.9797 -5.9739 -5.8823 -5.8663 -5.0302 -5.0261 -5.0168 -5.0122 -5.0092 -5.0046 -4.9908 -4.9847 -4.9535 -4.9455 -4.9028 -4.8800 -2.9743 -2.9304 -2.9074 -2.8995 -2.8820 -2.8770 -2.8587 -2.8456 -2.8328 -2.8171 -2.8016 -2.7908 -2.7728 -2.7659 -2.7596 -2.7375 -2.7263 -2.7181 -1.7363 -1.7053 0.4623 0.4806 1.0513 1.0566 1.7567 1.7636 2.3657 2.4209 2.9150 2.9589 3.3661 3.3799 4.5458 4.5781 4.8568 4.8790 5.5066 5.5147 5.6431 5.6712 6.0315 6.0442 7.0397 7.1230 7.8362 7.8906 8.5377 8.6817 9.4211 9.5106 9.8423 10.0116 10.2476 10.4750 10.7662 10.9776 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 = 0.4000-0.0941-0.1399 ( 6346 PWs) bands (ev): -7.8792 -7.8784 -5.9797 -5.9698 -5.8293 -5.8287 -5.0304 -5.0264 -5.0184 -5.0160 -5.0107 -5.0034 -4.9908 -4.9833 -4.9215 -4.9134 -4.9023 -4.8693 -2.9637 -2.9499 -2.9006 -2.8957 -2.8872 -2.8745 -2.8496 -2.8458 -2.8370 -2.8254 -2.8019 -2.7942 -2.7690 -2.7634 -2.7547 -2.7404 -2.7069 -2.7016 -1.7825 -1.7717 0.5728 0.5831 1.2095 1.2096 1.7972 1.7993 2.4202 2.4467 2.7202 2.7275 3.6981 3.7283 4.1909 4.1925 4.5530 4.5872 5.3761 5.3764 5.4814 5.5022 5.7925 5.7951 7.0925 7.1265 7.8072 7.8359 8.8834 9.0006 9.4519 9.5596 9.8107 10.1044 10.5148 10.5271 10.8647 11.1820 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 7.4955 ev ! total energy = -432.68744575 Ry Harris-Foulkes estimate = -432.68744575 Ry estimated scf accuracy < 1.8E-09 Ry The total energy is the sum of the following terms: one-electron contribution = -93.71274078 Ry hartree contribution = 86.54284918 Ry xc contribution = -123.25738858 Ry ewald contribution = -302.26011906 Ry smearing contrib. (-TS) = -0.00004651 Ry convergence has been achieved in 26 iterations Writing output data file Tl3AsS3.save init_run : 16.20s CPU 25.11s WALL ( 1 calls) electrons : 931.27s CPU 951.55s WALL ( 1 calls) Called by init_run: wfcinit : 11.56s CPU 12.69s WALL ( 1 calls) potinit : 0.31s CPU 1.54s WALL ( 1 calls) Called by electrons: c_bands : 793.91s CPU 811.47s WALL ( 27 calls) sum_band : 126.06s CPU 127.03s WALL ( 27 calls) v_of_rho : 0.33s CPU 1.15s WALL ( 27 calls) v_h : 0.03s CPU 0.07s WALL ( 27 calls) v_xc : 0.30s CPU 0.80s WALL ( 27 calls) newd : 10.79s CPU 10.98s WALL ( 27 calls) mix_rho : 0.41s CPU 1.23s WALL ( 27 calls) Called by c_bands: init_us_2 : 1.62s CPU 2.19s WALL ( 3465 calls) cegterg : 756.67s CPU 773.64s WALL ( 1701 calls) Called by sum_band: sum_band:bec : 14.81s CPU 15.23s WALL ( 1701 calls) addusdens : 3.62s CPU 3.62s WALL ( 27 calls) Called by *egterg: h_psi : 459.92s CPU 464.88s WALL ( 5771 calls) s_psi : 54.97s CPU 55.10s WALL ( 5771 calls) g_psi : 0.71s CPU 0.71s WALL ( 4007 calls) cdiaghg : 137.03s CPU 136.13s WALL ( 5645 calls) cegterg:over : 48.44s CPU 47.58s WALL ( 4007 calls) cegterg:upda : 10.74s CPU 11.97s WALL ( 4007 calls) cegterg:last : 6.93s CPU 7.44s WALL ( 1701 calls) Called by h_psi: h_psi:vloc : 358.80s CPU 362.18s WALL ( 5771 calls) h_psi:vnl : 100.68s CPU 101.90s WALL ( 5771 calls) add_vuspsi : 41.37s CPU 43.03s WALL ( 5771 calls) General routines calbec : 83.81s CPU 83.19s WALL ( 7472 calls) fft : 1.46s CPU 1.96s WALL ( 831 calls) ffts : 0.09s CPU 0.10s WALL ( 216 calls) fftw : 414.20s CPU 418.78s WALL ( 1422076 calls) interpolate : 0.31s CPU 0.31s WALL ( 216 calls) Parallel routines fft_scatter : 237.57s CPU 235.53s WALL ( 1423123 calls) PWSCF : 16m 5.81s CPU 17m10.57s WALL This run was terminated on: 7:56:29 26Oct2015 =------------------------------------------------------------------------------= JOB DONE. =------------------------------------------------------------------------------=