Program PWSCF v.5.3.0 (svn rev. 11974) starts on 5Jan2017 at 16:24:45 This program is part of the open-source Quantum ESPRESSO suite for quantum simulation of materials; please cite "P. Giannozzi et al., J. Phys.:Condens. Matter 21 395502 (2009); URL http://www.quantum-espresso.org", in publications or presentations arising from this work. More details at http://www.quantum-espresso.org/quote Parallel version (MPI), running on 36 processors R & G space division: proc/nbgrp/npool/nimage = 36 Waiting for input... Reading input from standard input Current dimensions of program PWSCF are: Max number of different atomic species (ntypx) = 10 Max number of k-points (npk) = 40000 Max angular momentum in pseudopotentials (lmaxx) = 3 file Hg.rel-pbe-n-rrkjus_psl.1.0.0.UPF: wavefunction(s) 6S renormalized Subspace diagonalization in iterative solution of the eigenvalue problem: one sub-group per k-point group (pool) will be used scalapack distributed-memory algorithm (size of sub-group: 4* 4 procs) Parallelization info -------------------- sticks: dense smooth PW G-vecs: dense smooth PW Min 151 66 19 4773 1395 216 Max 152 67 20 4777 1416 219 Sum 5467 2407 695 171927 50549 7811 bravais-lattice index = 14 lattice parameter (alat) = 13.4328 a.u. unit-cell volume = 1199.5473 (a.u.)^3 number of atoms/cell = 13 number of atomic types = 5 number of electrons = 56.00 number of Kohn-Sham states= 68 kinetic-energy cutoff = 46.0000 Ry charge density cutoff = 416.0000 Ry convergence threshold = 1.0E-08 mixing beta = 0.7000 number of iterations used = 8 plain mixing Exchange-correlation = PBE ( 1 4 3 4 0 0) Non magnetic calculation with spin-orbit celldm(1)= 13.432805 celldm(2)= 1.000000 celldm(3)= 0.540211 celldm(4)= 0.014459 celldm(5)= 0.014459 celldm(6)= 0.400584 crystal axes: (cart. coord. in units of alat) a(1) = ( 1.000000 0.000000 0.000000 ) a(2) = ( 0.400584 0.916260 0.000000 ) a(3) = ( 0.007811 0.005110 0.540130 ) reciprocal axes: (cart. coord. in units 2 pi/alat) b(1) = ( 1.000000 -0.437195 -0.010325 ) b(2) = ( 0.000000 1.091393 -0.010325 ) b(3) = ( 0.000000 0.000000 1.851405 ) PseudoPot. # 1 for Hg read from file: /users/gautes/Pseudo/Hg.rel-pbe-n-rrkjus_psl.1.0.0.UPF MD5 check sum: a7fd98bfb2640362c6e2ed76594f1960 Pseudo is Ultrasoft + core correction, Zval = 12.0 Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9656 Using radial grid of 1279 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 H read from file: /users/gautes/Pseudo/H.rel-pbe-rrkjus_psl.1.0.0.UPF MD5 check sum: 34277445e838504cb8bc9abe3bdfc49d Pseudo is Ultrasoft, Zval = 1.0 Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9656 Using radial grid of 929 points, 2 beta functions with: l(1) = 0 l(2) = 0 Q(r) pseudized with 0 coefficients PseudoPot. # 3 for N read from file: /users/gautes/Pseudo/N.rel-pbe-n-rrkjus_psl.1.0.0.UPF MD5 check sum: e87e56825df8daeb07642eb4d268bcfd 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 1085 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. # 4 for C read from file: /users/gautes/Pseudo/C.rel-pbe-n-rrkjus_psl.1.0.0.UPF MD5 check sum: de79cff2a1a990998107dfc0a7a38bf3 Pseudo is Ultrasoft + core correction, Zval = 4.0 Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9656 Using radial grid of 1073 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. # 5 for Cl read from file: /users/gautes/Pseudo/Cl.rel-pbe-n-rrkjus_psl.1.0.0.UPF MD5 check sum: 689bc0dc0caaad1d61892f37b0005eca Pseudo is Ultrasoft + core correction, Zval = 7.0 Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9656 Using radial grid of 1157 points, 10 beta functions with: l(1) = 0 l(2) = 0 l(3) = 1 l(4) = 1 l(5) = 1 l(6) = 1 l(7) = 2 l(8) = 2 l(9) = 2 l(10) = 2 Q(r) pseudized with 0 coefficients atomic species valence mass pseudopotential Hg 12.00 200.59000 Hg( 1.00) H 1.00 1.00790 H( 1.00) N 5.00 14.00670 N( 1.00) C 4.00 12.01070 C( 1.00) Cl 7.00 35.45300 Cl( 1.00) 2 Sym. Ops., with inversion, found s frac. trans. isym = 1 identity cryst. s( 1) = ( 1 0 0 ) ( 0 1 0 ) ( 0 0 1 ) cart. s( 1) = ( 1.0000000 0.0000000 -0.0000000 ) ( 0.0000000 1.0000000 -0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) isym = 2 inversion cryst. s( 2) = ( -1 0 0 ) ( 0 -1 0 ) ( 0 0 -1 ) cart. s( 2) = ( -1.0000000 -0.0000000 0.0000000 ) ( 0.0000000 -1.0000000 0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) double point group C_i (-1) there are 4 classes and 2 irreducible representations the character table: E -E i -i G_2+ 1.00 -1.00 1.00 -1.00 G_2- 1.00 -1.00 -1.00 1.00 the symmetry operations in each class and the name of the first element: E 1 identity -E -1 identity E i 2 inversion -i -2 inversion E Cartesian axes number of k points= 58 Fermi-Dirac smearing, width (Ry)= 0.0010 cart. coord. in units 2pi/alat k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0089286 k( 2) = ( 0.0000000 0.0000000 0.2644865), wk = 0.0178571 k( 3) = ( 0.0000000 0.0000000 0.5289729), wk = 0.0178571 k( 4) = ( 0.0000000 0.0000000 0.7934594), wk = 0.0178571 k( 5) = ( 0.0000000 0.2728483 -0.0025812), wk = 0.0178571 k( 6) = ( 0.0000000 0.2728483 0.2619052), wk = 0.0178571 k( 7) = ( 0.0000000 0.2728483 0.5263917), wk = 0.0178571 k( 8) = ( 0.0000000 0.2728483 0.7908782), wk = 0.0178571 k( 9) = ( 0.0000000 0.2728483 -0.7960406), wk = 0.0178571 k( 10) = ( 0.0000000 0.2728483 -0.5315542), wk = 0.0178571 k( 11) = ( 0.0000000 0.2728483 -0.2670677), wk = 0.0178571 k( 12) = ( 0.0000000 -0.5456966 0.0051625), wk = 0.0089286 k( 13) = ( 0.0000000 -0.5456966 0.2696489), wk = 0.0178571 k( 14) = ( 0.0000000 -0.5456966 0.5341354), wk = 0.0178571 k( 15) = ( 0.0000000 -0.5456966 0.7986218), wk = 0.0178571 k( 16) = ( 0.2500000 -0.1092987 -0.0025812), wk = 0.0178571 k( 17) = ( 0.2500000 -0.1092987 0.2619052), wk = 0.0178571 k( 18) = ( 0.2500000 -0.1092987 0.5263917), wk = 0.0178571 k( 19) = ( 0.2500000 -0.1092987 0.7908782), wk = 0.0178571 k( 20) = ( 0.2500000 -0.1092987 -0.7960406), wk = 0.0178571 k( 21) = ( 0.2500000 -0.1092987 -0.5315542), wk = 0.0178571 k( 22) = ( 0.2500000 -0.1092987 -0.2670677), wk = 0.0178571 k( 23) = ( 0.2500000 0.1635496 -0.0051625), wk = 0.0178571 k( 24) = ( 0.2500000 0.1635496 0.2593240), wk = 0.0178571 k( 25) = ( 0.2500000 0.1635496 0.5238105), wk = 0.0178571 k( 26) = ( 0.2500000 0.1635496 0.7882969), wk = 0.0178571 k( 27) = ( 0.2500000 0.1635496 -0.7986218), wk = 0.0178571 k( 28) = ( 0.2500000 0.1635496 -0.5341354), wk = 0.0178571 k( 29) = ( 0.2500000 0.1635496 -0.2696489), wk = 0.0178571 k( 30) = ( 0.2500000 -0.6549953 0.0025812), wk = 0.0178571 k( 31) = ( 0.2500000 -0.6549953 0.2670677), wk = 0.0178571 k( 32) = ( 0.2500000 -0.6549953 0.5315542), wk = 0.0178571 k( 33) = ( 0.2500000 -0.6549953 0.7960406), wk = 0.0178571 k( 34) = ( 0.2500000 -0.6549953 -0.7908782), wk = 0.0178571 k( 35) = ( 0.2500000 -0.6549953 -0.5263917), wk = 0.0178571 k( 36) = ( 0.2500000 -0.6549953 -0.2619052), wk = 0.0178571 k( 37) = ( 0.2500000 -0.3821470 -0.0000000), wk = 0.0178571 k( 38) = ( 0.2500000 -0.3821470 0.2644865), wk = 0.0178571 k( 39) = ( 0.2500000 -0.3821470 0.5289729), wk = 0.0178571 k( 40) = ( 0.2500000 -0.3821470 0.7934594), wk = 0.0178571 k( 41) = ( 0.2500000 -0.3821470 -0.7934594), wk = 0.0178571 k( 42) = ( 0.2500000 -0.3821470 -0.5289729), wk = 0.0178571 k( 43) = ( 0.2500000 -0.3821470 -0.2644865), wk = 0.0178571 k( 44) = ( -0.5000000 0.2185974 0.0051625), wk = 0.0089286 k( 45) = ( -0.5000000 0.2185974 0.2696489), wk = 0.0178571 k( 46) = ( -0.5000000 0.2185974 0.5341354), wk = 0.0178571 k( 47) = ( -0.5000000 0.2185974 0.7986218), wk = 0.0178571 k( 48) = ( -0.5000000 0.4914457 0.0025812), wk = 0.0178571 k( 49) = ( -0.5000000 0.4914457 0.2670677), wk = 0.0178571 k( 50) = ( -0.5000000 0.4914457 0.5315542), wk = 0.0178571 k( 51) = ( -0.5000000 0.4914457 0.7960406), wk = 0.0178571 k( 52) = ( -0.5000000 0.4914457 -0.7908782), wk = 0.0178571 k( 53) = ( -0.5000000 0.4914457 -0.5263917), wk = 0.0178571 k( 54) = ( -0.5000000 0.4914457 -0.2619052), wk = 0.0178571 k( 55) = ( -0.5000000 -0.3270993 0.0103249), wk = 0.0089286 k( 56) = ( -0.5000000 -0.3270993 0.2748114), wk = 0.0178571 k( 57) = ( -0.5000000 -0.3270993 0.5392978), wk = 0.0178571 k( 58) = ( -0.5000000 -0.3270993 0.8037843), wk = 0.0178571 cryst. coord. k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0089286 k( 2) = ( 0.0000000 0.0000000 0.1428571), wk = 0.0178571 k( 3) = ( 0.0000000 0.0000000 0.2857143), wk = 0.0178571 k( 4) = ( 0.0000000 0.0000000 0.4285714), wk = 0.0178571 k( 5) = ( 0.0000000 0.2500000 -0.0000000), wk = 0.0178571 k( 6) = ( 0.0000000 0.2500000 0.1428571), wk = 0.0178571 k( 7) = ( 0.0000000 0.2500000 0.2857143), wk = 0.0178571 k( 8) = ( 0.0000000 0.2500000 0.4285714), wk = 0.0178571 k( 9) = ( 0.0000000 0.2500000 -0.4285714), wk = 0.0178571 k( 10) = ( 0.0000000 0.2500000 -0.2857143), wk = 0.0178571 k( 11) = ( 0.0000000 0.2500000 -0.1428571), wk = 0.0178571 k( 12) = ( 0.0000000 -0.5000000 0.0000000), wk = 0.0089286 k( 13) = ( 0.0000000 -0.5000000 0.1428571), wk = 0.0178571 k( 14) = ( 0.0000000 -0.5000000 0.2857143), wk = 0.0178571 k( 15) = ( 0.0000000 -0.5000000 0.4285714), wk = 0.0178571 k( 16) = ( 0.2500000 0.0000000 0.0000000), wk = 0.0178571 k( 17) = ( 0.2500000 0.0000000 0.1428571), wk = 0.0178571 k( 18) = ( 0.2500000 0.0000000 0.2857143), wk = 0.0178571 k( 19) = ( 0.2500000 0.0000000 0.4285714), wk = 0.0178571 k( 20) = ( 0.2500000 0.0000000 -0.4285714), wk = 0.0178571 k( 21) = ( 0.2500000 0.0000000 -0.2857143), wk = 0.0178571 k( 22) = ( 0.2500000 0.0000000 -0.1428571), wk = 0.0178571 k( 23) = ( 0.2500000 0.2500000 0.0000000), wk = 0.0178571 k( 24) = ( 0.2500000 0.2500000 0.1428571), wk = 0.0178571 k( 25) = ( 0.2500000 0.2500000 0.2857143), wk = 0.0178571 k( 26) = ( 0.2500000 0.2500000 0.4285714), wk = 0.0178571 k( 27) = ( 0.2500000 0.2500000 -0.4285714), wk = 0.0178571 k( 28) = ( 0.2500000 0.2500000 -0.2857143), wk = 0.0178571 k( 29) = ( 0.2500000 0.2500000 -0.1428571), wk = 0.0178571 k( 30) = ( 0.2500000 -0.5000000 -0.0000000), wk = 0.0178571 k( 31) = ( 0.2500000 -0.5000000 0.1428571), wk = 0.0178571 k( 32) = ( 0.2500000 -0.5000000 0.2857143), wk = 0.0178571 k( 33) = ( 0.2500000 -0.5000000 0.4285714), wk = 0.0178571 k( 34) = ( 0.2500000 -0.5000000 -0.4285714), wk = 0.0178571 k( 35) = ( 0.2500000 -0.5000000 -0.2857143), wk = 0.0178571 k( 36) = ( 0.2500000 -0.5000000 -0.1428571), wk = 0.0178571 k( 37) = ( 0.2500000 -0.2500000 0.0000000), wk = 0.0178571 k( 38) = ( 0.2500000 -0.2500000 0.1428571), wk = 0.0178571 k( 39) = ( 0.2500000 -0.2500000 0.2857143), wk = 0.0178571 k( 40) = ( 0.2500000 -0.2500000 0.4285714), wk = 0.0178571 k( 41) = ( 0.2500000 -0.2500000 -0.4285714), wk = 0.0178571 k( 42) = ( 0.2500000 -0.2500000 -0.2857143), wk = 0.0178571 k( 43) = ( 0.2500000 -0.2500000 -0.1428571), wk = 0.0178571 k( 44) = ( -0.5000000 -0.0000000 -0.0000000), wk = 0.0089286 k( 45) = ( -0.5000000 -0.0000000 0.1428571), wk = 0.0178571 k( 46) = ( -0.5000000 -0.0000000 0.2857143), wk = 0.0178571 k( 47) = ( -0.5000000 -0.0000000 0.4285714), wk = 0.0178571 k( 48) = ( -0.5000000 0.2500000 -0.0000000), wk = 0.0178571 k( 49) = ( -0.5000000 0.2500000 0.1428571), wk = 0.0178571 k( 50) = ( -0.5000000 0.2500000 0.2857143), wk = 0.0178571 k( 51) = ( -0.5000000 0.2500000 0.4285714), wk = 0.0178571 k( 52) = ( -0.5000000 0.2500000 -0.4285714), wk = 0.0178571 k( 53) = ( -0.5000000 0.2500000 -0.2857143), wk = 0.0178571 k( 54) = ( -0.5000000 0.2500000 -0.1428571), wk = 0.0178571 k( 55) = ( -0.5000000 -0.5000000 -0.0000000), wk = 0.0089286 k( 56) = ( -0.5000000 -0.5000000 0.1428571), wk = 0.0178571 k( 57) = ( -0.5000000 -0.5000000 0.2857143), wk = 0.0178571 k( 58) = ( -0.5000000 -0.5000000 0.4285714), wk = 0.0178571 Dense grid: 171927 G-vectors FFT dimensions: ( 90, 90, 48) Smooth grid: 50549 G-vectors FFT dimensions: ( 60, 60, 32) Largest allocated arrays est. size (Mb) dimensions Kohn-Sham Wavefunctions 0.38 Mb ( 362, 68) NL pseudopotentials 0.54 Mb ( 181, 194) Each V/rho on FFT grid 0.25 Mb ( 16200) Each G-vector array 0.04 Mb ( 4774) G-vector shells 0.04 Mb ( 4745) Largest temporary arrays est. size (Mb) dimensions Auxiliary wavefunctions 1.50 Mb ( 362, 272) Each subspace H/S matrix 0.07 Mb ( 68, 68) Each matrix 0.40 Mb ( 194, 2, 68) Arrays for rho mixing 1.98 Mb ( 16200, 8) Check: negative/imaginary core charge= -0.000002 0.000000 Initial potential from superposition of free atoms starting charge 55.99969, renormalised to 56.00000 Starting wfc are 90 randomized atomic wfcs total cpu time spent up to now is 7.8 secs per-process dynamical memory: 91.0 Mb Self-consistent Calculation iteration # 1 ecut= 46.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.00E-02, avg # of iterations = 3.3 total cpu time spent up to now is 20.1 secs total energy = -263.74899212 Ry Harris-Foulkes estimate = -264.59117276 Ry estimated scf accuracy < 1.36607179 Ry iteration # 2 ecut= 46.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.44E-03, avg # of iterations = 3.6 total cpu time spent up to now is 32.8 secs total energy = -263.94958040 Ry Harris-Foulkes estimate = -264.22387135 Ry estimated scf accuracy < 0.43060859 Ry iteration # 3 ecut= 46.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 7.69E-04, avg # of iterations = 4.8 total cpu time spent up to now is 46.5 secs total energy = -264.08789169 Ry Harris-Foulkes estimate = -264.12604067 Ry estimated scf accuracy < 0.07465637 Ry iteration # 4 ecut= 46.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.33E-04, avg # of iterations = 2.7 total cpu time spent up to now is 57.3 secs total energy = -264.10269052 Ry Harris-Foulkes estimate = -264.10665497 Ry estimated scf accuracy < 0.00740487 Ry iteration # 5 ecut= 46.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.32E-05, avg # of iterations = 4.2 total cpu time spent up to now is 71.2 secs total energy = -264.10554434 Ry Harris-Foulkes estimate = -264.10624701 Ry estimated scf accuracy < 0.00157287 Ry iteration # 6 ecut= 46.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.81E-06, avg # of iterations = 2.6 total cpu time spent up to now is 81.4 secs total energy = -264.10590088 Ry Harris-Foulkes estimate = -264.10591799 Ry estimated scf accuracy < 0.00004539 Ry iteration # 7 ecut= 46.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 8.10E-08, avg # of iterations = 3.7 total cpu time spent up to now is 95.3 secs total energy = -264.10592263 Ry Harris-Foulkes estimate = -264.10592504 Ry estimated scf accuracy < 0.00000546 Ry iteration # 8 ecut= 46.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 9.76E-09, avg # of iterations = 2.3 total cpu time spent up to now is 105.2 secs total energy = -264.10592338 Ry Harris-Foulkes estimate = -264.10592346 Ry estimated scf accuracy < 0.00000034 Ry iteration # 9 ecut= 46.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 6.09E-10, avg # of iterations = 4.0 total cpu time spent up to now is 118.5 secs total energy = -264.10592354 Ry Harris-Foulkes estimate = -264.10592355 Ry estimated scf accuracy < 0.00000004 Ry iteration # 10 ecut= 46.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 7.85E-11, avg # of iterations = 2.9 total cpu time spent up to now is 129.8 secs End of self-consistent calculation k = 0.0000 0.0000 0.0000 ( 6345 PWs) bands (ev): -17.5595 -17.5595 -15.7004 -15.7004 -12.3323 -12.3323 -11.5182 -11.5182 -11.1862 -11.1862 -9.5901 -9.5901 -9.3323 -9.3323 -6.3908 -6.3908 -5.6278 -5.6278 -5.4807 -5.4807 -4.0409 -4.0409 -3.6681 -3.6681 -3.6008 -3.6008 -3.0107 -3.0107 -2.8694 -2.8694 -2.6789 -2.6789 -2.0814 -2.0814 -1.9134 -1.9134 -1.1922 -1.1922 -1.1871 -1.1871 -0.8321 -0.8321 0.4488 0.4488 0.6374 0.6374 0.9862 0.9862 1.0503 1.0503 1.0890 1.0890 2.0033 2.0033 2.3818 2.3818 4.9816 4.9816 5.2255 5.2255 5.8466 5.8466 8.6585 8.6585 8.7161 8.7161 9.3625 9.3625 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 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 0.2645 ( 6321 PWs) bands (ev): -17.5472 -17.5472 -15.6917 -15.6917 -12.3271 -12.3271 -11.4654 -11.4654 -11.1830 -11.1830 -9.5845 -9.5845 -9.3243 -9.3243 -6.3874 -6.3874 -5.6315 -5.6315 -5.4790 -5.4790 -3.9969 -3.9969 -3.6688 -3.6688 -3.6069 -3.6069 -3.1762 -3.1762 -2.8557 -2.8557 -2.5972 -2.5972 -2.1119 -2.1119 -1.9467 -1.9467 -1.2835 -1.2835 -1.1306 -1.1306 -0.9182 -0.9182 0.3194 0.3194 0.4990 0.4990 0.9993 0.9993 1.0350 1.0350 1.1434 1.1434 1.7440 1.7440 2.3180 2.3180 4.9074 4.9074 5.5200 5.5200 5.8126 5.8126 8.7480 8.7480 9.2049 9.2049 9.3207 9.3207 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 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 0.5290 ( 6332 PWs) bands (ev): -17.5193 -17.5193 -15.6719 -15.6719 -12.3157 -12.3157 -11.3414 -11.3414 -11.1763 -11.1763 -9.5723 -9.5723 -9.3067 -9.3067 -6.3827 -6.3827 -5.6384 -5.6384 -5.4742 -5.4742 -3.9110 -3.9110 -3.6644 -3.6644 -3.6298 -3.6298 -3.5055 -3.5055 -2.8258 -2.8258 -2.4836 -2.4836 -2.1071 -2.1071 -2.0207 -2.0207 -1.3728 -1.3728 -1.1056 -1.1056 -1.0218 -1.0218 -0.0153 -0.0153 0.2260 0.2260 0.6823 0.6823 0.9491 0.9491 1.2311 1.2311 1.6742 1.6742 2.2236 2.2236 4.8152 4.8152 5.7052 5.7052 5.8486 5.8486 8.7032 8.7032 9.0342 9.0342 10.0661 10.0661 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 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 0.7935 ( 6329 PWs) bands (ev): -17.4967 -17.4967 -15.6559 -15.6559 -12.3068 -12.3068 -11.2343 -11.2343 -11.1733 -11.1733 -9.5628 -9.5628 -9.2932 -9.2932 -6.3826 -6.3826 -5.6428 -5.6428 -5.4691 -5.4691 -3.8747 -3.8747 -3.7563 -3.7563 -3.6443 -3.6443 -3.6338 -3.6338 -2.8041 -2.8041 -2.5324 -2.5324 -2.0953 -2.0953 -1.9590 -1.9590 -1.2465 -1.2465 -1.1845 -1.1845 -0.9685 -0.9685 -0.3509 -0.3509 -0.1187 -0.1187 0.2981 0.2981 0.8943 0.8943 1.3250 1.3250 1.7881 1.7881 2.2030 2.2030 4.7696 4.7696 5.6003 5.6003 5.8240 5.8240 8.7103 8.7103 8.9299 8.9299 10.1633 10.1633 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 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 0.2728-0.0026 ( 6322 PWs) bands (ev): -17.5562 -17.5562 -15.7079 -15.7079 -12.3426 -12.3426 -11.4987 -11.4987 -11.2032 -11.2032 -9.5670 -9.5670 -9.3146 -9.3146 -6.3328 -6.3328 -5.6450 -5.6450 -5.5035 -5.5035 -4.0529 -4.0529 -3.7748 -3.7748 -3.6388 -3.6388 -3.0226 -3.0226 -2.8210 -2.8210 -2.6799 -2.6799 -2.3003 -2.3003 -1.9784 -1.9784 -1.4679 -1.4679 -0.9213 -0.9213 -0.1817 -0.1817 0.4167 0.4167 0.6239 0.6239 0.9248 0.9248 1.0758 1.0758 1.1355 1.1355 1.8863 1.8863 2.2339 2.2339 5.0236 5.0236 5.3436 5.3436 5.8346 5.8346 8.3895 8.3895 8.7727 8.7727 9.3740 9.3740 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 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 0.2728 0.2619 ( 6325 PWs) bands (ev): -17.5440 -17.5440 -15.6990 -15.6990 -12.3390 -12.3390 -11.4423 -11.4423 -11.2003 -11.2003 -9.5624 -9.5624 -9.3078 -9.3078 -6.3280 -6.3280 -5.6490 -5.6490 -5.5057 -5.5057 -4.0145 -4.0145 -3.7682 -3.7682 -3.6451 -3.6451 -3.1833 -3.1833 -2.8051 -2.8051 -2.5884 -2.5884 -2.2936 -2.2936 -1.9998 -1.9998 -1.6047 -1.6047 -1.0176 -1.0176 -0.1383 -0.1383 0.2993 0.2993 0.5799 0.5799 0.9269 0.9269 0.9674 0.9674 1.1841 1.1841 1.7432 1.7432 2.0803 2.0803 4.9491 4.9491 5.5874 5.5874 5.7966 5.7966 8.7977 8.7977 9.0488 9.0488 9.2203 9.2203 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 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 0.2728 0.5264 ( 6321 PWs) bands (ev): -17.5163 -17.5163 -15.6788 -15.6788 -12.3239 -12.3239 -11.3255 -11.3255 -11.1892 -11.1892 -9.5537 -9.5537 -9.2933 -9.2933 -6.3137 -6.3137 -5.6508 -5.6508 -5.4981 -5.4981 -3.9367 -3.9367 -3.7701 -3.7701 -3.6701 -3.6701 -3.4736 -3.4736 -2.7846 -2.7846 -2.4678 -2.4678 -2.2778 -2.2778 -1.9913 -1.9913 -1.8190 -1.8190 -1.2138 -1.2138 -0.1055 -0.1055 0.0393 0.0393 0.2551 0.2551 0.7269 0.7269 0.9572 0.9572 1.2353 1.2353 1.6105 1.6105 2.0053 2.0053 4.8272 4.8272 5.6517 5.6517 5.8610 5.8610 8.8073 8.8073 9.0425 9.0425 9.7251 9.7251 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 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 0.2728 0.7909 ( 6331 PWs) bands (ev): -17.4938 -17.4938 -15.6625 -15.6625 -12.3094 -12.3094 -11.2322 -11.2322 -11.1796 -11.1796 -9.5478 -9.5478 -9.2807 -9.2807 -6.2999 -6.2999 -5.6508 -5.6508 -5.4861 -5.4861 -3.9496 -3.9496 -3.8302 -3.8302 -3.6728 -3.6728 -3.5783 -3.5783 -2.7768 -2.7768 -2.5120 -2.5120 -2.2969 -2.2969 -2.0148 -2.0148 -1.6177 -1.6177 -1.3343 -1.3343 -0.3722 -0.3722 -0.1953 -0.1953 0.0768 0.0768 0.4583 0.4583 0.9564 0.9564 1.2855 1.2855 1.6677 1.6677 2.0663 2.0663 4.7699 4.7699 5.5307 5.5307 5.7888 5.7888 8.7697 8.7697 9.0200 9.0200 9.6868 9.6868 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 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 0.2728-0.7960 ( 6325 PWs) bands (ev): -17.4938 -17.4938 -15.6625 -15.6625 -12.3057 -12.3057 -11.2435 -11.2435 -11.1744 -11.1744 -9.5488 -9.5488 -9.2798 -9.2798 -6.2951 -6.2951 -5.6489 -5.6489 -5.4791 -5.4791 -3.9588 -3.9588 -3.8297 -3.8297 -3.6655 -3.6655 -3.5790 -3.5790 -2.7860 -2.7860 -2.5121 -2.5121 -2.2992 -2.2992 -2.0167 -2.0167 -1.6223 -1.6223 -1.3369 -1.3369 -0.3793 -0.3793 -0.1422 -0.1422 0.1060 0.1060 0.3449 0.3449 0.9764 0.9764 1.2616 1.2616 1.6896 1.6896 2.1067 2.1067 4.7811 4.7811 5.5360 5.5360 5.7721 5.7721 8.7874 8.7874 9.0292 9.0292 9.6461 9.6461 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 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 0.2728-0.5316 ( 6325 PWs) bands (ev): -17.5164 -17.5164 -15.6788 -15.6788 -12.3151 -12.3151 -11.3464 -11.3464 -11.1814 -11.1814 -9.5558 -9.5558 -9.2925 -9.2925 -6.3048 -6.3048 -5.6449 -5.6449 -5.4829 -5.4829 -3.9381 -3.9381 -3.7720 -3.7720 -3.6723 -3.6723 -3.4680 -3.4680 -2.8052 -2.8052 -2.4750 -2.4750 -2.2855 -2.2855 -1.9945 -1.9945 -1.8292 -1.8292 -1.2158 -1.2158 -0.1224 -0.1224 0.0734 0.0734 0.3614 0.3614 0.5405 0.5405 1.0232 1.0232 1.1572 1.1572 1.6366 1.6366 2.0976 2.0976 4.8484 4.8484 5.6607 5.6607 5.8169 5.8169 8.8496 8.8496 9.0981 9.0981 9.6636 9.6636 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 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 0.2728-0.2671 ( 6329 PWs) bands (ev): -17.5441 -17.5441 -15.6989 -15.6989 -12.3315 -12.3315 -11.4580 -11.4580 -11.1948 -11.1948 -9.5639 -9.5639 -9.3083 -9.3083 -6.3225 -6.3225 -5.6426 -5.6426 -5.4936 -5.4936 -4.0037 -4.0037 -3.7730 -3.7730 -3.6507 -3.6507 -3.1788 -3.1788 -2.8210 -2.8210 -2.6050 -2.6050 -2.2949 -2.2949 -2.0031 -2.0031 -1.6150 -1.6150 -1.0182 -1.0182 -0.1366 -0.1366 0.3231 0.3231 0.5052 0.5052 0.9529 0.9529 1.0643 1.0643 1.1326 1.1326 1.6838 1.6838 2.1563 2.1563 4.9528 4.9528 5.5722 5.5722 5.7918 5.7918 8.6852 8.6852 9.1862 9.1862 9.2887 9.2887 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 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 = 0.0000-0.5457 0.0052 ( 6308 PWs) bands (ev): -17.5530 -17.5530 -15.7153 -15.7153 -12.3525 -12.3525 -11.4788 -11.4788 -11.2207 -11.2207 -9.5442 -9.5442 -9.2968 -9.2968 -6.2680 -6.2680 -5.6622 -5.6622 -5.5265 -5.5265 -4.0748 -4.0748 -3.8753 -3.8753 -3.6936 -3.6936 -3.0489 -3.0489 -2.7772 -2.7772 -2.7000 -2.7000 -2.4412 -2.4412 -1.9115 -1.9115 -1.4597 -1.4597 -1.0143 -1.0143 0.3417 0.3417 0.4563 0.4563 0.6559 0.6559 1.0649 1.0649 1.1506 1.1506 1.1576 1.1576 1.4223 1.4223 2.1373 2.1373 5.0670 5.0670 5.4461 5.4461 5.8321 5.8321 8.1846 8.1846 8.7898 8.7898 9.3842 9.3842 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 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 = 0.0000-0.5457 0.2696 ( 6305 PWs) bands (ev): -17.5408 -17.5408 -15.7062 -15.7062 -12.3432 -12.3432 -11.4346 -11.4346 -11.2123 -11.2123 -9.5419 -9.5419 -9.2918 -9.2918 -6.2559 -6.2559 -5.6602 -5.6602 -5.5207 -5.5207 -4.0342 -4.0342 -3.8672 -3.8672 -3.6967 -3.6967 -3.2044 -3.2044 -2.7742 -2.7742 -2.6171 -2.6171 -2.4432 -2.4432 -1.9410 -1.9410 -1.6116 -1.6116 -1.1210 -1.1210 0.2746 0.2746 0.5075 0.5075 0.6574 0.6574 0.9250 0.9250 1.0628 1.0628 1.2168 1.2168 1.4295 1.4295 1.9074 1.9074 4.9999 4.9999 5.6113 5.6113 5.7881 5.7881 8.6755 8.6755 9.0770 9.0770 9.2639 9.2639 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 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 = 0.0000-0.5457 0.5341 ( 6325 PWs) bands (ev): -17.5133 -17.5133 -15.6857 -15.6857 -12.3233 -12.3233 -11.3306 -11.3306 -11.1939 -11.1939 -9.5373 -9.5373 -9.2790 -9.2790 -6.2269 -6.2269 -5.6574 -5.6574 -5.5076 -5.5076 -3.9913 -3.9913 -3.8408 -3.8408 -3.7067 -3.7067 -3.4866 -3.4866 -2.7656 -2.7656 -2.5032 -2.5032 -2.4395 -2.4395 -1.9614 -1.9614 -1.8094 -1.8094 -1.3476 -1.3476 -0.0257 -0.0257 0.3208 0.3208 0.6108 0.6108 0.8056 0.8056 1.0013 1.0013 1.2393 1.2393 1.3912 1.3912 1.8097 1.8097 4.8657 4.8657 5.6058 5.6058 5.8146 5.8146 8.9330 8.9330 9.1480 9.1480 9.5148 9.5148 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 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 = 0.0000-0.5457 0.7986 ( 6341 PWs) bands (ev): -17.4909 -17.4909 -15.6691 -15.6691 -12.3084 -12.3084 -11.2412 -11.2412 -11.1808 -11.1808 -9.5341 -9.5341 -9.2670 -9.2670 -6.2015 -6.2015 -5.6573 -5.6573 -5.4970 -5.4970 -4.0402 -4.0402 -3.8708 -3.8708 -3.6965 -3.6965 -3.5869 -3.5869 -2.7593 -2.7593 -2.5848 -2.5848 -2.4338 -2.4338 -1.9385 -1.9385 -1.6352 -1.6352 -1.5044 -1.5044 -0.3703 -0.3703 -0.1825 -0.1825 0.4898 0.4898 0.9193 0.9193 1.0865 1.0865 1.2109 1.2109 1.3444 1.3444 1.9234 1.9234 4.7818 4.7818 5.4660 5.4660 5.7307 5.7307 8.7714 8.7714 9.1199 9.1199 9.5250 9.5250 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500-0.1093-0.0026 ( 6322 PWs) bands (ev): -17.5562 -17.5562 -15.7079 -15.7079 -12.3426 -12.3426 -11.4987 -11.4987 -11.2032 -11.2032 -9.5670 -9.5670 -9.3146 -9.3146 -6.3328 -6.3328 -5.6450 -5.6450 -5.5035 -5.5035 -4.0529 -4.0529 -3.7748 -3.7748 -3.6388 -3.6388 -3.0226 -3.0226 -2.8210 -2.8210 -2.6799 -2.6799 -2.3003 -2.3003 -1.9784 -1.9784 -1.4679 -1.4679 -0.9213 -0.9213 -0.1817 -0.1817 0.4167 0.4167 0.6239 0.6239 0.9248 0.9248 1.0758 1.0758 1.1355 1.1355 1.8863 1.8863 2.2339 2.2339 5.0236 5.0236 5.3436 5.3436 5.8346 5.8346 8.3895 8.3895 8.7727 8.7727 9.3740 9.3740 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500-0.1093 0.2619 ( 6325 PWs) bands (ev): -17.5440 -17.5440 -15.6990 -15.6990 -12.3390 -12.3390 -11.4423 -11.4423 -11.2003 -11.2003 -9.5624 -9.5624 -9.3078 -9.3078 -6.3280 -6.3280 -5.6490 -5.6490 -5.5057 -5.5057 -4.0145 -4.0145 -3.7682 -3.7682 -3.6451 -3.6451 -3.1833 -3.1833 -2.8051 -2.8051 -2.5884 -2.5884 -2.2936 -2.2936 -1.9998 -1.9998 -1.6047 -1.6047 -1.0176 -1.0176 -0.1383 -0.1383 0.2993 0.2993 0.5799 0.5799 0.9269 0.9269 0.9674 0.9674 1.1841 1.1841 1.7432 1.7432 2.0803 2.0803 4.9491 4.9491 5.5874 5.5874 5.7966 5.7966 8.7977 8.7977 9.0488 9.0488 9.2203 9.2203 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500-0.1093 0.5264 ( 6321 PWs) bands (ev): -17.5163 -17.5163 -15.6788 -15.6788 -12.3239 -12.3239 -11.3255 -11.3255 -11.1892 -11.1892 -9.5537 -9.5537 -9.2933 -9.2933 -6.3137 -6.3137 -5.6508 -5.6508 -5.4981 -5.4981 -3.9367 -3.9367 -3.7701 -3.7701 -3.6701 -3.6701 -3.4736 -3.4736 -2.7846 -2.7846 -2.4678 -2.4678 -2.2778 -2.2778 -1.9913 -1.9913 -1.8190 -1.8190 -1.2138 -1.2138 -0.1055 -0.1055 0.0393 0.0393 0.2551 0.2551 0.7269 0.7269 0.9572 0.9572 1.2353 1.2353 1.6105 1.6105 2.0053 2.0053 4.8272 4.8272 5.6517 5.6517 5.8610 5.8610 8.8073 8.8073 9.0425 9.0425 9.7251 9.7251 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500-0.1093 0.7909 ( 6331 PWs) bands (ev): -17.4938 -17.4938 -15.6625 -15.6625 -12.3094 -12.3094 -11.2322 -11.2322 -11.1796 -11.1796 -9.5478 -9.5478 -9.2807 -9.2807 -6.2999 -6.2999 -5.6508 -5.6508 -5.4861 -5.4861 -3.9496 -3.9496 -3.8302 -3.8302 -3.6728 -3.6728 -3.5783 -3.5783 -2.7768 -2.7768 -2.5120 -2.5120 -2.2969 -2.2969 -2.0148 -2.0148 -1.6177 -1.6177 -1.3343 -1.3343 -0.3722 -0.3722 -0.1953 -0.1953 0.0768 0.0768 0.4583 0.4583 0.9564 0.9564 1.2855 1.2855 1.6677 1.6677 2.0663 2.0663 4.7699 4.7699 5.5307 5.5307 5.7888 5.7888 8.7697 8.7697 9.0200 9.0200 9.6868 9.6868 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500-0.1093-0.7960 ( 6325 PWs) bands (ev): -17.4938 -17.4938 -15.6625 -15.6625 -12.3057 -12.3057 -11.2435 -11.2435 -11.1744 -11.1744 -9.5488 -9.5488 -9.2798 -9.2798 -6.2951 -6.2951 -5.6489 -5.6489 -5.4791 -5.4791 -3.9588 -3.9588 -3.8297 -3.8297 -3.6655 -3.6655 -3.5790 -3.5790 -2.7860 -2.7860 -2.5121 -2.5121 -2.2992 -2.2992 -2.0167 -2.0167 -1.6223 -1.6223 -1.3369 -1.3369 -0.3793 -0.3793 -0.1422 -0.1422 0.1060 0.1060 0.3449 0.3449 0.9764 0.9764 1.2616 1.2616 1.6896 1.6896 2.1067 2.1067 4.7811 4.7811 5.5360 5.5360 5.7721 5.7721 8.7874 8.7874 9.0292 9.0292 9.6461 9.6461 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500-0.1093-0.5316 ( 6325 PWs) bands (ev): -17.5164 -17.5164 -15.6788 -15.6788 -12.3151 -12.3151 -11.3464 -11.3464 -11.1814 -11.1814 -9.5558 -9.5558 -9.2925 -9.2925 -6.3048 -6.3048 -5.6449 -5.6449 -5.4829 -5.4829 -3.9381 -3.9381 -3.7720 -3.7720 -3.6723 -3.6723 -3.4680 -3.4680 -2.8052 -2.8052 -2.4750 -2.4750 -2.2855 -2.2855 -1.9945 -1.9945 -1.8292 -1.8292 -1.2158 -1.2158 -0.1224 -0.1224 0.0734 0.0734 0.3614 0.3614 0.5405 0.5405 1.0232 1.0232 1.1572 1.1572 1.6366 1.6366 2.0976 2.0976 4.8484 4.8484 5.6607 5.6607 5.8169 5.8169 8.8496 8.8496 9.0981 9.0981 9.6636 9.6636 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500-0.1093-0.2671 ( 6329 PWs) bands (ev): -17.5441 -17.5441 -15.6989 -15.6989 -12.3315 -12.3315 -11.4580 -11.4580 -11.1948 -11.1948 -9.5639 -9.5639 -9.3083 -9.3083 -6.3225 -6.3225 -5.6426 -5.6426 -5.4936 -5.4936 -4.0037 -4.0037 -3.7730 -3.7730 -3.6507 -3.6507 -3.1788 -3.1788 -2.8210 -2.8210 -2.6050 -2.6050 -2.2949 -2.2949 -2.0031 -2.0031 -1.6150 -1.6150 -1.0182 -1.0182 -0.1366 -0.1366 0.3231 0.3231 0.5052 0.5052 0.9529 0.9529 1.0643 1.0643 1.1326 1.1326 1.6838 1.6838 2.1563 2.1563 4.9528 4.9528 5.5722 5.5722 5.7918 5.7918 8.6852 8.6852 9.1862 9.1862 9.2887 9.2887 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500 0.1635-0.0052 ( 6332 PWs) bands (ev): -17.5584 -17.5584 -15.7013 -15.7013 -12.3597 -12.3597 -11.4849 -11.4849 -11.1965 -11.1965 -9.5746 -9.5746 -9.3163 -9.3163 -6.3856 -6.3856 -5.6390 -5.6390 -5.5505 -5.5505 -4.0530 -4.0530 -3.7103 -3.7103 -3.5981 -3.5981 -3.0111 -3.0111 -2.7935 -2.7935 -2.6515 -2.6515 -2.0790 -2.0790 -1.9120 -1.9120 -1.1754 -1.1754 -1.1233 -1.1233 -0.8306 -0.8306 0.3790 0.3790 0.5984 0.5984 0.8753 0.8753 1.0942 1.0942 1.1972 1.1972 1.9736 1.9736 2.3379 2.3379 4.9978 4.9978 5.4138 5.4138 5.7993 5.7993 8.2487 8.2487 8.8661 8.8661 9.4526 9.4526 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500 0.1635 0.2593 ( 6302 PWs) bands (ev): -17.5462 -17.5462 -15.6925 -15.6925 -12.3564 -12.3564 -11.4318 -11.4318 -11.1880 -11.1880 -9.5683 -9.5683 -9.3119 -9.3119 -6.3853 -6.3853 -5.6426 -5.6426 -5.5543 -5.5543 -3.9996 -3.9996 -3.7112 -3.7112 -3.6087 -3.6087 -3.1855 -3.1855 -2.7722 -2.7722 -2.5737 -2.5737 -2.1109 -2.1109 -1.9415 -1.9415 -1.2140 -1.2140 -1.1193 -1.1193 -0.9156 -0.9156 0.2525 0.2525 0.6117 0.6117 0.8738 0.8738 0.9468 0.9468 1.2392 1.2392 1.7809 1.7809 2.2413 2.2413 4.8930 4.8930 5.6549 5.6549 5.7569 5.7569 8.7414 8.7414 9.0777 9.0777 9.2751 9.2751 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500 0.1635 0.5238 ( 6309 PWs) bands (ev): -17.5184 -17.5184 -15.6727 -15.6727 -12.3366 -12.3366 -11.3195 -11.3195 -11.1779 -11.1779 -9.5578 -9.5578 -9.2986 -9.2986 -6.3730 -6.3730 -5.6423 -5.6423 -5.5388 -5.5388 -3.9117 -3.9117 -3.6987 -3.6987 -3.6377 -3.6377 -3.5233 -3.5233 -2.7588 -2.7588 -2.4779 -2.4779 -2.1088 -2.1088 -2.0102 -2.0102 -1.3382 -1.3382 -1.1065 -1.1065 -1.0123 -1.0123 -0.0669 -0.0669 0.3558 0.3558 0.6514 0.6514 0.9158 0.9158 1.2716 1.2716 1.6546 1.6546 2.1936 2.1936 4.7535 4.7535 5.6266 5.6266 5.8918 5.8918 8.9006 8.9006 9.0768 9.0768 9.8715 9.8715 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500 0.1635 0.7883 ( 6335 PWs) bands (ev): -17.4960 -17.4960 -15.6566 -15.6566 -12.3159 -12.3159 -11.2322 -11.2322 -11.1718 -11.1718 -9.5513 -9.5513 -9.2856 -9.2856 -6.3570 -6.3570 -5.6396 -5.6396 -5.5145 -5.5145 -3.8995 -3.8995 -3.7706 -3.7706 -3.6786 -3.6786 -3.6321 -3.6321 -2.7662 -2.7662 -2.5267 -2.5267 -2.0978 -2.0978 -1.9565 -1.9565 -1.2538 -1.2538 -1.1861 -1.1861 -0.9650 -0.9650 -0.3595 -0.3595 -0.2071 -0.2071 0.5423 0.5423 0.9518 0.9518 1.2962 1.2962 1.7004 1.7004 2.2210 2.2210 4.6901 4.6901 5.5099 5.5099 5.8187 5.8187 8.9719 8.9719 9.0227 9.0227 9.9635 9.9635 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500 0.1635-0.7986 ( 6309 PWs) bands (ev): -17.4961 -17.4961 -15.6565 -15.6565 -12.3085 -12.3085 -11.2535 -11.2535 -11.1623 -11.1623 -9.5531 -9.5531 -9.2845 -9.2845 -6.3485 -6.3485 -5.6343 -5.6343 -5.5012 -5.5012 -3.8977 -3.8977 -3.7574 -3.7574 -3.6965 -3.6965 -3.6301 -3.6301 -2.7855 -2.7855 -2.5379 -2.5379 -2.0976 -2.0976 -1.9605 -1.9605 -1.2791 -1.2791 -1.1974 -1.1974 -0.9668 -0.9668 -0.3176 -0.3176 -0.1884 -0.1884 0.5080 0.5080 0.9972 0.9972 1.2525 1.2525 1.6721 1.6721 2.2746 2.2746 4.7256 4.7256 5.5226 5.5226 5.7675 5.7675 9.0182 9.0182 9.0720 9.0720 9.9643 9.9643 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500 0.1635-0.5341 ( 6318 PWs) bands (ev): -17.5186 -17.5186 -15.6726 -15.6726 -12.3200 -12.3200 -11.3464 -11.3464 -11.1772 -11.1772 -9.5619 -9.5619 -9.2960 -9.2960 -6.3555 -6.3555 -5.6303 -5.6303 -5.5095 -5.5095 -3.9062 -3.9062 -3.7213 -3.7213 -3.6338 -3.6338 -3.5074 -3.5074 -2.8019 -2.8019 -2.4960 -2.4960 -2.1120 -2.1120 -2.0135 -2.0135 -1.4112 -1.4112 -1.1059 -1.1059 -1.0195 -1.0195 0.0439 0.0439 0.3650 0.3650 0.5712 0.5712 1.0572 1.0572 1.1354 1.1354 1.5902 1.5902 2.3205 2.3205 4.8305 4.8305 5.6455 5.6455 5.7789 5.7789 8.9750 8.9750 9.2052 9.2052 10.0759 10.0759 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500 0.1635-0.2696 ( 6305 PWs) bands (ev): -17.5463 -17.5463 -15.6924 -15.6924 -12.3431 -12.3431 -11.4473 -11.4473 -11.1932 -11.1932 -9.5716 -9.5716 -9.3097 -9.3097 -6.3726 -6.3726 -5.6328 -5.6328 -5.5312 -5.5312 -4.0077 -4.0077 -3.7023 -3.7023 -3.6142 -3.6142 -3.1739 -3.1739 -2.8057 -2.8057 -2.5880 -2.5880 -2.1127 -2.1127 -1.9423 -1.9423 -1.2725 -1.2725 -1.1217 -1.1217 -0.9192 -0.9192 0.3274 0.3274 0.5511 0.5511 0.9244 0.9244 0.9983 0.9983 1.1500 1.1500 1.7314 1.7314 2.3543 2.3543 4.9599 4.9599 5.5678 5.5678 5.7618 5.7618 8.5921 8.5921 9.3228 9.3228 9.3854 9.3854 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500-0.6550 0.0026 ( 6295 PWs) bands (ev): -17.5552 -17.5552 -15.7087 -15.7087 -12.3674 -12.3674 -11.4845 -11.4845 -11.1942 -11.1942 -9.5515 -9.5515 -9.3022 -9.3022 -6.3305 -6.3305 -5.6532 -5.6532 -5.5708 -5.5708 -4.0560 -4.0560 -3.7953 -3.7953 -3.6564 -3.6564 -3.0218 -3.0218 -2.7500 -2.7500 -2.6617 -2.6617 -2.2914 -2.2914 -1.9741 -1.9741 -1.4507 -1.4507 -0.9212 -0.9212 -0.1241 -0.1241 0.3742 0.3742 0.6087 0.6087 0.8479 0.8479 1.0714 1.0714 1.2188 1.2188 1.8544 1.8544 2.1884 2.1884 5.0577 5.0577 5.4789 5.4789 5.7940 5.7940 8.1213 8.1213 8.8356 8.8356 9.4736 9.4736 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500-0.6550 0.2671 ( 6296 PWs) bands (ev): -17.5430 -17.5430 -15.6998 -15.6998 -12.3593 -12.3593 -11.4376 -11.4376 -11.1862 -11.1862 -9.5478 -9.5478 -9.2978 -9.2978 -6.3222 -6.3222 -5.6527 -5.6527 -5.5669 -5.5669 -4.0113 -4.0113 -3.7923 -3.7923 -3.6645 -3.6645 -3.1875 -3.1875 -2.7418 -2.7418 -2.5795 -2.5795 -2.2864 -2.2864 -1.9947 -1.9947 -1.5909 -1.5909 -1.0178 -1.0178 -0.0838 -0.0838 0.2552 0.2552 0.5562 0.5562 0.8592 0.8592 1.0262 1.0262 1.2399 1.2399 1.7216 1.7216 2.0445 2.0445 4.9251 4.9251 5.6753 5.6753 5.7703 5.7703 8.6404 8.6404 9.0946 9.0946 9.3142 9.3142 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500-0.6550 0.5316 ( 6325 PWs) bands (ev): -17.5155 -17.5155 -15.6795 -15.6795 -12.3360 -12.3360 -11.3262 -11.3262 -11.1813 -11.1813 -9.5415 -9.5415 -9.2840 -9.2840 -6.2948 -6.2948 -5.6496 -5.6496 -5.5465 -5.5465 -3.9595 -3.9595 -3.7808 -3.7808 -3.6873 -3.6873 -3.4821 -3.4821 -2.7399 -2.7399 -2.4628 -2.4628 -2.2809 -2.2809 -1.9902 -1.9902 -1.8078 -1.8078 -1.2121 -1.2121 -0.0995 -0.0995 0.0219 0.0219 0.4326 0.4326 0.5432 0.5432 0.9507 0.9507 1.2405 1.2405 1.6620 1.6620 2.0457 2.0457 4.7556 4.7556 5.5829 5.5829 5.8752 5.8752 9.0681 9.0681 9.1422 9.1422 9.6439 9.6439 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500-0.6550 0.7960 ( 6330 PWs) bands (ev): -17.4932 -17.4932 -15.6632 -15.6632 -12.3149 -12.3149 -11.2394 -11.2394 -11.1748 -11.1748 -9.5372 -9.5372 -9.2721 -9.2721 -6.2683 -6.2683 -5.6453 -5.6453 -5.5242 -5.5242 -3.9640 -3.9640 -3.8485 -3.8485 -3.7051 -3.7051 -3.5869 -3.5869 -2.7486 -2.7486 -2.5200 -2.5200 -2.3104 -2.3104 -2.0131 -2.0131 -1.6194 -1.6194 -1.3270 -1.3270 -0.3638 -0.3638 -0.1030 -0.1030 0.0738 0.0738 0.3845 0.3845 1.0426 1.0426 1.2294 1.2294 1.7088 1.7088 2.1307 2.1307 4.6592 4.6592 5.4419 5.4419 5.7540 5.7540 8.9547 8.9547 9.2093 9.2093 9.6752 9.6752 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500-0.6550-0.7909 ( 6327 PWs) bands (ev): -17.4932 -17.4932 -15.6631 -15.6631 -12.3112 -12.3112 -11.2503 -11.2503 -11.1697 -11.1697 -9.5379 -9.5379 -9.2720 -9.2720 -6.2642 -6.2642 -5.6419 -5.6419 -5.5178 -5.5178 -3.9511 -3.9511 -3.8386 -3.8386 -3.7276 -3.7276 -3.5867 -3.5867 -2.7582 -2.7582 -2.5361 -2.5361 -2.3116 -2.3116 -2.0133 -2.0133 -1.6200 -1.6200 -1.3295 -1.3295 -0.3223 -0.3223 -0.1637 -0.1637 0.0607 0.0607 0.4590 0.4590 1.1016 1.1016 1.1718 1.1718 1.6482 1.6482 2.1590 2.1590 4.6844 4.6844 5.4456 5.4456 5.7254 5.7254 8.9721 8.9721 9.2787 9.2787 9.7228 9.7229 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500-0.6550-0.5264 ( 6306 PWs) bands (ev): -17.5156 -17.5156 -15.6795 -15.6795 -12.3281 -12.3281 -11.3318 -11.3318 -11.1890 -11.1890 -9.5433 -9.5433 -9.2822 -9.2822 -6.2853 -6.2853 -5.6436 -5.6436 -5.5325 -5.5325 -3.9502 -3.9502 -3.7854 -3.7854 -3.6986 -3.6986 -3.4741 -3.4741 -2.7608 -2.7608 -2.4777 -2.4777 -2.2887 -2.2887 -1.9945 -1.9945 -1.8181 -1.8181 -1.2144 -1.2144 -0.0783 -0.0783 0.0589 0.0589 0.2780 0.2780 0.7055 0.7055 1.0416 1.0416 1.1529 1.1529 1.5325 1.5325 2.1338 2.1338 4.8094 4.8094 5.5902 5.5902 5.8167 5.8167 9.1057 9.1057 9.2533 9.2533 9.6967 9.6967 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500-0.6550-0.2619 ( 6310 PWs) bands (ev): -17.5431 -17.5431 -15.6997 -15.6997 -12.3534 -12.3534 -11.4372 -11.4372 -11.1974 -11.1974 -9.5495 -9.5495 -9.2950 -9.2950 -6.3144 -6.3144 -5.6493 -5.6493 -5.5559 -5.5559 -4.0290 -4.0290 -3.7810 -3.7810 -3.6635 -3.6635 -3.1808 -3.1808 -2.7574 -2.7574 -2.5823 -2.5823 -2.2889 -2.2889 -1.9990 -1.9990 -1.6040 -1.6040 -1.0186 -1.0186 -0.1018 -0.1018 0.2967 0.2967 0.5655 0.5655 0.8921 0.8921 0.9663 0.9663 1.1945 1.1945 1.6987 1.6987 2.1303 2.1303 4.9816 4.9816 5.6460 5.6460 5.7486 5.7486 8.5692 8.5692 9.1653 9.1653 9.3849 9.3849 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500-0.3821-0.0000 ( 6332 PWs) bands (ev): -17.5530 -17.5530 -15.7153 -15.7153 -12.3506 -12.3506 -11.4977 -11.4977 -11.2011 -11.2011 -9.5441 -9.5441 -9.3007 -9.3007 -6.2715 -6.2715 -5.6595 -5.6595 -5.5228 -5.5228 -4.0605 -4.0605 -3.8810 -3.8810 -3.6980 -3.6980 -3.0483 -3.0483 -2.7728 -2.7728 -2.7156 -2.7156 -2.4409 -2.4409 -1.9139 -1.9139 -1.4667 -1.4667 -1.0140 -1.0140 0.3918 0.3918 0.4467 0.4467 0.6879 0.6879 1.0214 1.0214 1.1035 1.1035 1.1664 1.1664 1.4372 1.4372 2.1498 2.1498 5.0891 5.0891 5.3958 5.3958 5.8308 5.8308 8.2426 8.2426 8.7908 8.7908 9.3925 9.3925 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500-0.3821 0.2645 ( 6316 PWs) bands (ev): -17.5408 -17.5408 -15.7062 -15.7062 -12.3421 -12.3421 -11.4480 -11.4480 -11.1986 -11.1986 -9.5420 -9.5420 -9.2937 -9.2937 -6.2581 -6.2581 -5.6593 -5.6593 -5.5173 -5.5173 -4.0354 -4.0354 -3.8683 -3.8683 -3.6947 -3.6947 -3.2050 -3.2050 -2.7703 -2.7703 -2.6218 -2.6218 -2.4426 -2.4426 -1.9420 -1.9420 -1.6101 -1.6101 -1.1208 -1.1208 0.2725 0.2725 0.4673 0.4673 0.6367 0.6367 1.0147 1.0147 1.0690 1.0690 1.2179 1.2179 1.4013 1.4013 1.9047 1.9047 4.9755 4.9755 5.6291 5.6291 5.7932 5.7932 8.6830 8.6830 9.0944 9.0944 9.2746 9.2746 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500-0.3821 0.5290 ( 6323 PWs) bands (ev): -17.5133 -17.5133 -15.6857 -15.6857 -12.3232 -12.3232 -11.3324 -11.3324 -11.1924 -11.1924 -9.5373 -9.5373 -9.2788 -9.2788 -6.2277 -6.2277 -5.6580 -5.6580 -5.5048 -5.5048 -4.0020 -4.0020 -3.8496 -3.8496 -3.6914 -3.6914 -3.4879 -3.4879 -2.7627 -2.7627 -2.4985 -2.4985 -2.4375 -2.4375 -1.9611 -1.9611 -1.8040 -1.8040 -1.3475 -1.3475 -0.0306 -0.0306 0.2508 0.2508 0.6441 0.6441 0.8078 0.8078 1.0241 1.0241 1.2399 1.2399 1.3829 1.3829 1.8364 1.8364 4.8253 4.8253 5.6072 5.6072 5.8484 5.8484 8.9381 8.9381 9.1391 9.1391 9.4814 9.4814 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500-0.3821 0.7935 ( 6332 PWs) bands (ev): -17.4909 -17.4909 -15.6691 -15.6691 -12.3084 -12.3084 -11.2397 -11.2397 -11.1824 -11.1824 -9.5334 -9.5334 -9.2676 -9.2676 -6.2032 -6.2032 -5.6562 -5.6562 -5.4948 -5.4948 -4.0336 -4.0336 -3.8670 -3.8670 -3.7022 -3.7022 -3.5939 -3.5939 -2.7571 -2.7571 -2.5943 -2.5943 -2.4363 -2.4363 -1.9418 -1.9418 -1.6317 -1.6317 -1.5053 -1.5053 -0.3423 -0.3423 -0.0273 -0.0273 0.2457 0.2457 0.9044 0.9044 1.0856 1.0856 1.2188 1.2188 1.3743 1.3743 2.0043 2.0043 4.7376 4.7376 5.4652 5.4652 5.7191 5.7191 8.8132 8.8132 9.0999 9.0999 9.4470 9.4470 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500-0.3821-0.7935 ( 6332 PWs) bands (ev): -17.4909 -17.4909 -15.6691 -15.6691 -12.3084 -12.3084 -11.2397 -11.2397 -11.1824 -11.1824 -9.5334 -9.5334 -9.2676 -9.2676 -6.2032 -6.2032 -5.6562 -5.6562 -5.4948 -5.4948 -4.0336 -4.0336 -3.8670 -3.8670 -3.7022 -3.7022 -3.5939 -3.5939 -2.7571 -2.7571 -2.5943 -2.5943 -2.4363 -2.4363 -1.9418 -1.9418 -1.6317 -1.6317 -1.5053 -1.5053 -0.3423 -0.3423 -0.0273 -0.0273 0.2457 0.2457 0.9044 0.9044 1.0856 1.0856 1.2188 1.2188 1.3743 1.3743 2.0043 2.0043 4.7376 4.7376 5.4652 5.4652 5.7191 5.7191 8.8132 8.8132 9.0999 9.0999 9.4470 9.4470 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500-0.3821-0.5290 ( 6323 PWs) bands (ev): -17.5133 -17.5133 -15.6857 -15.6857 -12.3232 -12.3232 -11.3324 -11.3324 -11.1924 -11.1924 -9.5373 -9.5373 -9.2788 -9.2788 -6.2277 -6.2277 -5.6580 -5.6580 -5.5048 -5.5048 -4.0020 -4.0020 -3.8496 -3.8496 -3.6914 -3.6914 -3.4879 -3.4879 -2.7627 -2.7627 -2.4985 -2.4985 -2.4375 -2.4375 -1.9611 -1.9611 -1.8040 -1.8040 -1.3475 -1.3475 -0.0306 -0.0306 0.2508 0.2508 0.6441 0.6441 0.8078 0.8078 1.0241 1.0241 1.2399 1.2399 1.3829 1.3829 1.8364 1.8364 4.8253 4.8253 5.6072 5.6072 5.8484 5.8484 8.9381 8.9381 9.1391 9.1391 9.4814 9.4814 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500-0.3821-0.2645 ( 6316 PWs) bands (ev): -17.5408 -17.5408 -15.7062 -15.7062 -12.3421 -12.3421 -11.4480 -11.4480 -11.1986 -11.1986 -9.5420 -9.5420 -9.2937 -9.2937 -6.2581 -6.2581 -5.6593 -5.6593 -5.5173 -5.5173 -4.0354 -4.0354 -3.8683 -3.8683 -3.6947 -3.6947 -3.2050 -3.2050 -2.7703 -2.7703 -2.6218 -2.6218 -2.4426 -2.4426 -1.9420 -1.9420 -1.6101 -1.6101 -1.1208 -1.1208 0.2725 0.2725 0.4673 0.4673 0.6367 0.6367 1.0147 1.0147 1.0690 1.0690 1.2179 1.2179 1.4013 1.4013 1.9047 1.9047 4.9755 4.9755 5.6291 5.6291 5.7932 5.7932 8.6830 8.6830 9.0944 9.0944 9.2746 9.2746 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.5000 0.2186 0.0052 ( 6308 PWs) bands (ev): -17.5530 -17.5530 -15.7153 -15.7153 -12.3525 -12.3525 -11.4788 -11.4788 -11.2207 -11.2207 -9.5442 -9.5442 -9.2968 -9.2968 -6.2680 -6.2680 -5.6622 -5.6622 -5.5265 -5.5265 -4.0748 -4.0748 -3.8753 -3.8753 -3.6936 -3.6936 -3.0489 -3.0489 -2.7772 -2.7772 -2.7000 -2.7000 -2.4412 -2.4412 -1.9115 -1.9115 -1.4597 -1.4597 -1.0143 -1.0143 0.3417 0.3417 0.4563 0.4563 0.6559 0.6559 1.0649 1.0649 1.1506 1.1506 1.1576 1.1576 1.4223 1.4223 2.1373 2.1373 5.0670 5.0670 5.4461 5.4461 5.8321 5.8321 8.1846 8.1846 8.7898 8.7898 9.3842 9.3842 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.5000 0.2186 0.2696 ( 6305 PWs) bands (ev): -17.5408 -17.5408 -15.7062 -15.7062 -12.3432 -12.3432 -11.4346 -11.4346 -11.2123 -11.2123 -9.5419 -9.5419 -9.2918 -9.2918 -6.2559 -6.2559 -5.6602 -5.6602 -5.5207 -5.5207 -4.0342 -4.0342 -3.8672 -3.8672 -3.6967 -3.6967 -3.2044 -3.2044 -2.7742 -2.7742 -2.6171 -2.6171 -2.4432 -2.4432 -1.9410 -1.9410 -1.6116 -1.6116 -1.1210 -1.1210 0.2746 0.2746 0.5075 0.5075 0.6574 0.6574 0.9250 0.9250 1.0628 1.0628 1.2168 1.2168 1.4295 1.4295 1.9074 1.9074 4.9999 4.9999 5.6113 5.6113 5.7881 5.7881 8.6755 8.6755 9.0770 9.0770 9.2639 9.2639 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.5000 0.2186 0.5341 ( 6325 PWs) bands (ev): -17.5133 -17.5133 -15.6857 -15.6857 -12.3233 -12.3233 -11.3306 -11.3306 -11.1939 -11.1939 -9.5373 -9.5373 -9.2790 -9.2790 -6.2269 -6.2269 -5.6574 -5.6574 -5.5076 -5.5076 -3.9913 -3.9913 -3.8408 -3.8408 -3.7067 -3.7067 -3.4866 -3.4866 -2.7656 -2.7656 -2.5032 -2.5032 -2.4395 -2.4395 -1.9614 -1.9614 -1.8094 -1.8094 -1.3476 -1.3476 -0.0257 -0.0257 0.3208 0.3208 0.6108 0.6108 0.8056 0.8056 1.0013 1.0013 1.2393 1.2393 1.3912 1.3912 1.8097 1.8097 4.8657 4.8657 5.6058 5.6058 5.8146 5.8146 8.9330 8.9330 9.1480 9.1480 9.5148 9.5148 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.5000 0.2186 0.7986 ( 6341 PWs) bands (ev): -17.4909 -17.4909 -15.6691 -15.6691 -12.3084 -12.3084 -11.2412 -11.2412 -11.1808 -11.1808 -9.5341 -9.5341 -9.2670 -9.2670 -6.2015 -6.2015 -5.6573 -5.6573 -5.4970 -5.4970 -4.0402 -4.0402 -3.8708 -3.8708 -3.6965 -3.6965 -3.5869 -3.5869 -2.7593 -2.7593 -2.5848 -2.5848 -2.4338 -2.4338 -1.9385 -1.9385 -1.6352 -1.6352 -1.5044 -1.5044 -0.3703 -0.3703 -0.1825 -0.1825 0.4898 0.4898 0.9193 0.9193 1.0865 1.0865 1.2109 1.2109 1.3444 1.3444 1.9234 1.9234 4.7818 4.7818 5.4660 5.4660 5.7307 5.7307 8.7714 8.7714 9.1199 9.1199 9.5250 9.5250 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.5000 0.4914 0.0026 ( 6295 PWs) bands (ev): -17.5552 -17.5552 -15.7087 -15.7087 -12.3674 -12.3674 -11.4845 -11.4845 -11.1942 -11.1942 -9.5515 -9.5515 -9.3022 -9.3022 -6.3305 -6.3305 -5.6532 -5.6532 -5.5708 -5.5708 -4.0560 -4.0560 -3.7953 -3.7953 -3.6564 -3.6564 -3.0218 -3.0218 -2.7500 -2.7500 -2.6617 -2.6617 -2.2914 -2.2914 -1.9741 -1.9741 -1.4507 -1.4507 -0.9212 -0.9212 -0.1241 -0.1241 0.3742 0.3742 0.6087 0.6087 0.8479 0.8479 1.0714 1.0714 1.2188 1.2188 1.8544 1.8544 2.1884 2.1884 5.0577 5.0577 5.4789 5.4789 5.7940 5.7940 8.1213 8.1213 8.8356 8.8356 9.4736 9.4736 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.5000 0.4914 0.2671 ( 6296 PWs) bands (ev): -17.5430 -17.5430 -15.6998 -15.6998 -12.3593 -12.3593 -11.4376 -11.4376 -11.1862 -11.1862 -9.5478 -9.5478 -9.2978 -9.2978 -6.3222 -6.3222 -5.6527 -5.6527 -5.5669 -5.5669 -4.0113 -4.0113 -3.7923 -3.7923 -3.6645 -3.6645 -3.1875 -3.1875 -2.7418 -2.7418 -2.5795 -2.5795 -2.2864 -2.2864 -1.9947 -1.9947 -1.5909 -1.5909 -1.0178 -1.0178 -0.0838 -0.0838 0.2552 0.2552 0.5562 0.5562 0.8592 0.8592 1.0262 1.0262 1.2399 1.2399 1.7216 1.7216 2.0445 2.0445 4.9251 4.9251 5.6753 5.6753 5.7703 5.7703 8.6404 8.6404 9.0946 9.0946 9.3142 9.3142 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.5000 0.4914 0.5316 ( 6325 PWs) bands (ev): -17.5155 -17.5155 -15.6795 -15.6795 -12.3360 -12.3360 -11.3262 -11.3262 -11.1813 -11.1813 -9.5415 -9.5415 -9.2840 -9.2840 -6.2948 -6.2948 -5.6496 -5.6496 -5.5465 -5.5465 -3.9595 -3.9595 -3.7808 -3.7808 -3.6873 -3.6873 -3.4821 -3.4821 -2.7399 -2.7399 -2.4628 -2.4628 -2.2809 -2.2809 -1.9902 -1.9902 -1.8078 -1.8078 -1.2121 -1.2121 -0.0995 -0.0995 0.0219 0.0219 0.4326 0.4326 0.5432 0.5432 0.9507 0.9507 1.2405 1.2405 1.6620 1.6620 2.0457 2.0457 4.7556 4.7556 5.5829 5.5829 5.8752 5.8752 9.0681 9.0681 9.1422 9.1422 9.6439 9.6439 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.5000 0.4914 0.7960 ( 6330 PWs) bands (ev): -17.4932 -17.4932 -15.6632 -15.6632 -12.3149 -12.3149 -11.2394 -11.2394 -11.1748 -11.1748 -9.5372 -9.5372 -9.2721 -9.2721 -6.2683 -6.2683 -5.6453 -5.6453 -5.5242 -5.5242 -3.9640 -3.9640 -3.8485 -3.8485 -3.7051 -3.7051 -3.5869 -3.5869 -2.7486 -2.7486 -2.5200 -2.5200 -2.3104 -2.3104 -2.0131 -2.0131 -1.6194 -1.6194 -1.3270 -1.3270 -0.3638 -0.3638 -0.1030 -0.1030 0.0738 0.0738 0.3845 0.3845 1.0426 1.0426 1.2294 1.2294 1.7088 1.7088 2.1307 2.1307 4.6592 4.6592 5.4419 5.4419 5.7540 5.7540 8.9547 8.9547 9.2093 9.2093 9.6752 9.6752 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.5000 0.4914-0.7909 ( 6327 PWs) bands (ev): -17.4932 -17.4932 -15.6631 -15.6631 -12.3112 -12.3112 -11.2503 -11.2503 -11.1697 -11.1697 -9.5379 -9.5379 -9.2720 -9.2720 -6.2642 -6.2642 -5.6419 -5.6419 -5.5178 -5.5178 -3.9511 -3.9511 -3.8386 -3.8386 -3.7276 -3.7276 -3.5867 -3.5867 -2.7582 -2.7582 -2.5361 -2.5361 -2.3116 -2.3116 -2.0133 -2.0133 -1.6200 -1.6200 -1.3295 -1.3295 -0.3223 -0.3223 -0.1637 -0.1637 0.0607 0.0607 0.4590 0.4590 1.1016 1.1016 1.1718 1.1718 1.6482 1.6482 2.1590 2.1590 4.6844 4.6844 5.4456 5.4456 5.7254 5.7254 8.9721 8.9721 9.2787 9.2787 9.7228 9.7229 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.5000 0.4914-0.5264 ( 6306 PWs) bands (ev): -17.5156 -17.5156 -15.6795 -15.6795 -12.3281 -12.3281 -11.3318 -11.3318 -11.1890 -11.1890 -9.5433 -9.5433 -9.2822 -9.2822 -6.2853 -6.2853 -5.6436 -5.6436 -5.5325 -5.5325 -3.9502 -3.9502 -3.7854 -3.7854 -3.6986 -3.6986 -3.4741 -3.4741 -2.7608 -2.7608 -2.4777 -2.4777 -2.2887 -2.2887 -1.9945 -1.9945 -1.8181 -1.8181 -1.2144 -1.2144 -0.0783 -0.0783 0.0589 0.0589 0.2780 0.2780 0.7055 0.7055 1.0416 1.0416 1.1529 1.1529 1.5325 1.5325 2.1338 2.1338 4.8094 4.8094 5.5902 5.5902 5.8167 5.8167 9.1057 9.1057 9.2533 9.2533 9.6967 9.6967 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.5000 0.4914-0.2619 ( 6310 PWs) bands (ev): -17.5431 -17.5431 -15.6997 -15.6997 -12.3534 -12.3534 -11.4372 -11.4372 -11.1974 -11.1974 -9.5495 -9.5495 -9.2950 -9.2950 -6.3144 -6.3144 -5.6493 -5.6493 -5.5559 -5.5559 -4.0290 -4.0290 -3.7810 -3.7810 -3.6635 -3.6635 -3.1808 -3.1808 -2.7574 -2.7574 -2.5823 -2.5823 -2.2889 -2.2889 -1.9990 -1.9990 -1.6040 -1.6040 -1.0186 -1.0186 -0.1018 -0.1018 0.2967 0.2967 0.5655 0.5655 0.8921 0.8921 0.9663 0.9663 1.1945 1.1945 1.6987 1.6987 2.1303 2.1303 4.9816 4.9816 5.6460 5.6460 5.7486 5.7486 8.5692 8.5692 9.1653 9.1653 9.3849 9.3849 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.5000-0.3271 0.0103 ( 6288 PWs) bands (ev): -17.5574 -17.5574 -15.7021 -15.7021 -12.3817 -12.3817 -11.4895 -11.4895 -11.1688 -11.1688 -9.5589 -9.5589 -9.3076 -9.3076 -6.3837 -6.3837 -5.6445 -5.6445 -5.6172 -5.6172 -4.0419 -4.0419 -3.7398 -3.7398 -3.6156 -3.6156 -3.0087 -3.0087 -2.7282 -2.7282 -2.6446 -2.6446 -2.0794 -2.0794 -1.9079 -1.9079 -1.1650 -1.1650 -1.0703 -1.0703 -0.8284 -0.8284 0.3688 0.3688 0.6381 0.6381 0.7920 0.7920 1.0285 1.0285 1.2576 1.2576 1.9814 1.9814 2.2878 2.2878 5.0415 5.0415 5.5269 5.5269 5.7509 5.7509 8.0718 8.0718 8.9364 8.9364 9.5739 9.5739 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.5000-0.3271 0.2748 ( 6293 PWs) bands (ev): -17.5453 -17.5453 -15.6933 -15.6933 -12.3690 -12.3690 -11.4400 -11.4400 -11.1721 -11.1721 -9.5552 -9.5552 -9.3012 -9.3012 -6.3717 -6.3717 -5.6421 -5.6421 -5.6041 -5.6041 -4.0147 -4.0147 -3.7275 -3.7275 -3.6209 -3.6209 -3.1826 -3.1826 -2.7270 -2.7270 -2.5696 -2.5696 -2.1137 -2.1137 -1.9345 -1.9345 -1.2042 -1.2042 -1.1106 -1.1106 -0.9163 -0.9163 0.2588 0.2588 0.5563 0.5563 0.8491 0.8491 1.0068 1.0068 1.2496 1.2496 1.7337 1.7337 2.2783 2.2783 4.9076 4.9076 5.7067 5.7067 5.7378 5.7378 8.5515 8.5515 9.2759 9.2759 9.4296 9.4296 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.5000-0.3271 0.5393 ( 6301 PWs) bands (ev): -17.5178 -17.5178 -15.6733 -15.6733 -12.3406 -12.3406 -11.3274 -11.3274 -11.1765 -11.1765 -9.5473 -9.5473 -9.2874 -9.2874 -6.3443 -6.3443 -5.6360 -5.6360 -5.5728 -5.5728 -3.9493 -3.9493 -3.7141 -3.7141 -3.6418 -3.6418 -3.5254 -3.5254 -2.7364 -2.7364 -2.4792 -2.4792 -2.1139 -2.1139 -2.0022 -2.0022 -1.3656 -1.3656 -1.1067 -1.1067 -1.0102 -1.0102 -0.0022 -0.0022 0.3073 0.3073 0.6692 0.6692 0.9865 0.9865 1.2122 1.2122 1.6186 1.6186 2.3006 2.3006 4.7036 4.7036 5.5699 5.5699 5.8757 5.8757 9.2261 9.2261 9.3611 9.3611 9.5851 9.5851 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.5000-0.3271 0.8038 ( 6318 PWs) bands (ev): -17.4954 -17.4954 -15.6572 -15.6572 -12.3177 -12.3177 -11.2490 -11.2490 -11.1633 -11.1633 -9.5414 -9.5414 -9.2771 -9.2771 -6.3220 -6.3220 -5.6304 -5.6304 -5.5458 -5.5458 -3.8776 -3.8776 -3.7856 -3.7856 -3.7539 -3.7539 -3.6380 -3.6380 -2.7497 -2.7497 -2.5504 -2.5504 -2.1030 -2.1030 -1.9596 -1.9596 -1.2830 -1.2830 -1.1926 -1.1926 -0.9630 -0.9630 -0.2828 -0.2828 -0.0281 -0.0281 0.3243 0.3243 1.1075 1.1075 1.1698 1.1698 1.7621 1.7621 2.3272 2.3272 4.5652 4.5652 5.4349 5.4349 5.7379 5.7379 9.1166 9.1166 9.4405 9.4405 9.9470 9.9471 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 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 3.2462 ev ! total energy = -264.10592355 Ry Harris-Foulkes estimate = -264.10592355 Ry estimated scf accuracy < 7.3E-09 Ry The total energy is the sum of the following terms: one-electron contribution = -121.82778100 Ry hartree contribution = 87.12784509 Ry xc contribution = -86.92562342 Ry ewald contribution = -142.48036422 Ry smearing contrib. (-TS) = 0.00000000 Ry convergence has been achieved in 10 iterations Writing output data file HgH4C4xNClx2.save init_run : 4.56s CPU 5.11s WALL ( 1 calls) electrons : 116.64s CPU 122.22s WALL ( 1 calls) Called by init_run: wfcinit : 3.50s CPU 3.70s WALL ( 1 calls) potinit : 0.19s CPU 0.20s WALL ( 1 calls) Called by electrons: c_bands : 98.75s CPU 102.19s WALL ( 10 calls) sum_band : 15.96s CPU 16.83s WALL ( 10 calls) v_of_rho : 0.12s CPU 0.12s WALL ( 11 calls) v_h : 0.01s CPU 0.01s WALL ( 11 calls) v_xc : 0.11s CPU 0.11s WALL ( 11 calls) newd : 1.85s CPU 2.74s WALL ( 11 calls) mix_rho : 0.07s CPU 0.07s WALL ( 10 calls) Called by c_bands: init_us_2 : 0.51s CPU 0.51s WALL ( 1218 calls) cegterg : 94.38s CPU 95.36s WALL ( 580 calls) Called by sum_band: sum_band:bec : 2.34s CPU 2.35s WALL ( 580 calls) addusdens : 1.41s CPU 2.10s WALL ( 10 calls) Called by *egterg: h_psi : 59.18s CPU 59.91s WALL ( 2619 calls) s_psi : 4.30s CPU 4.36s WALL ( 2619 calls) g_psi : 0.15s CPU 0.16s WALL ( 1981 calls) cdiaghg : 22.10s CPU 22.43s WALL ( 2561 calls) cegterg:over : 4.08s CPU 4.01s WALL ( 1981 calls) cegterg:upda : 3.41s CPU 3.32s WALL ( 1981 calls) cegterg:last : 0.99s CPU 1.05s WALL ( 580 calls) cdiaghg:chol : 1.36s CPU 1.32s WALL ( 2561 calls) cdiaghg:inve : 0.86s CPU 0.88s WALL ( 2561 calls) cdiaghg:para : 1.35s CPU 1.49s WALL ( 5122 calls) Called by h_psi: h_psi:vloc : 49.15s CPU 49.84s WALL ( 2619 calls) h_psi:vnl : 9.73s CPU 9.79s WALL ( 2619 calls) add_vuspsi : 4.95s CPU 4.90s WALL ( 2619 calls) General routines calbec : 6.41s CPU 6.55s WALL ( 3199 calls) fft : 0.22s CPU 0.24s WALL ( 325 calls) ffts : 0.01s CPU 0.02s WALL ( 84 calls) fftw : 50.59s CPU 51.06s WALL ( 539232 calls) interpolate : 0.07s CPU 0.08s WALL ( 84 calls) Parallel routines fft_scatter : 18.94s CPU 19.54s WALL ( 539641 calls) PWSCF : 2m 7.82s CPU 2m20.80s WALL This run was terminated on: 16:27: 5 5Jan2017 =------------------------------------------------------------------------------= JOB DONE. =------------------------------------------------------------------------------=