Program PWSCF v.5.3.0 (svn rev. 11974) starts on 5Jan2017 at 16:11:12 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 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 112 64 18 3213 1396 221 Max 113 65 19 3215 1414 225 Sum 4037 2315 677 115701 50499 8039 bravais-lattice index = 14 lattice parameter (alat) = 12.6395 a.u. unit-cell volume = 1158.2478 (a.u.)^3 number of atoms/cell = 18 number of atomic types = 4 number of electrons = 58.00 number of Kohn-Sham states= 70 kinetic-energy cutoff = 47.0000 Ry charge density cutoff = 327.0000 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)= 12.639535 celldm(2)= 1.000000 celldm(3)= 0.625247 celldm(4)= 0.200949 celldm(5)= 0.200949 celldm(6)= -0.241143 crystal axes: (cart. coord. in units of alat) a(1) = ( 1.000000 0.000000 0.000000 ) a(2) = ( -0.241143 0.970490 0.000000 ) a(3) = ( 0.125643 0.160683 0.591041 ) reciprocal axes: (cart. coord. in units 2 pi/alat) b(1) = ( 1.000000 0.248476 -0.280131 ) b(2) = ( 0.000000 1.030408 -0.280131 ) b(3) = ( 0.000000 0.000000 1.691931 ) PseudoPot. # 1 for O read from file: /users/gautes/Pseudo/O.rel-pbe-n-rrkjus_psl.1.0.0.UPF MD5 check sum: e551570ea340e0688630c94d366e26e3 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 1095 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. # 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 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. # 4 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 atomic species valence mass pseudopotential O 6.00 15.99940 O( 1.00) H 1.00 1.00790 H( 1.00) C 4.00 12.01070 C( 1.00) N 5.00 14.00670 N( 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= 52 Fermi-Dirac smearing, width (Ry)= 0.0010 cart. coord. in units 2pi/alat k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0104167 k( 2) = ( 0.0000000 0.0000000 0.2819885), wk = 0.0208333 k( 3) = ( 0.0000000 0.0000000 0.5639771), wk = 0.0208333 k( 4) = ( 0.0000000 0.0000000 -0.8459656), wk = 0.0104167 k( 5) = ( 0.0000000 0.2576019 -0.0700327), wk = 0.0208333 k( 6) = ( 0.0000000 0.2576019 0.2119558), wk = 0.0208333 k( 7) = ( 0.0000000 0.2576019 0.4939443), wk = 0.0208333 k( 8) = ( 0.0000000 0.2576019 -0.9159983), wk = 0.0208333 k( 9) = ( 0.0000000 0.2576019 -0.6340098), wk = 0.0208333 k( 10) = ( 0.0000000 0.2576019 -0.3520212), wk = 0.0208333 k( 11) = ( 0.0000000 -0.5152039 0.1400654), wk = 0.0104167 k( 12) = ( 0.0000000 -0.5152039 0.4220540), wk = 0.0208333 k( 13) = ( 0.0000000 -0.5152039 0.7040425), wk = 0.0208333 k( 14) = ( 0.0000000 -0.5152039 -0.7059002), wk = 0.0104167 k( 15) = ( 0.2500000 0.0621189 -0.0700327), wk = 0.0208333 k( 16) = ( 0.2500000 0.0621189 0.2119558), wk = 0.0208333 k( 17) = ( 0.2500000 0.0621189 0.4939443), wk = 0.0208333 k( 18) = ( 0.2500000 0.0621189 -0.9159983), wk = 0.0208333 k( 19) = ( 0.2500000 0.0621189 -0.6340098), wk = 0.0208333 k( 20) = ( 0.2500000 0.0621189 -0.3520212), wk = 0.0208333 k( 21) = ( 0.2500000 0.3197209 -0.1400654), wk = 0.0208333 k( 22) = ( 0.2500000 0.3197209 0.1419231), wk = 0.0208333 k( 23) = ( 0.2500000 0.3197209 0.4239116), wk = 0.0208333 k( 24) = ( 0.2500000 0.3197209 -0.9860310), wk = 0.0208333 k( 25) = ( 0.2500000 0.3197209 -0.7040425), wk = 0.0208333 k( 26) = ( 0.2500000 0.3197209 -0.4220540), wk = 0.0208333 k( 27) = ( 0.2500000 -0.4530850 0.0700327), wk = 0.0208333 k( 28) = ( 0.2500000 -0.4530850 0.3520212), wk = 0.0208333 k( 29) = ( 0.2500000 -0.4530850 0.6340098), wk = 0.0208333 k( 30) = ( 0.2500000 -0.4530850 -0.7759329), wk = 0.0208333 k( 31) = ( 0.2500000 -0.4530850 -0.4939443), wk = 0.0208333 k( 32) = ( 0.2500000 -0.4530850 -0.2119558), wk = 0.0208333 k( 33) = ( 0.2500000 -0.1954830 0.0000000), wk = 0.0208333 k( 34) = ( 0.2500000 -0.1954830 0.2819885), wk = 0.0208333 k( 35) = ( 0.2500000 -0.1954830 0.5639771), wk = 0.0208333 k( 36) = ( 0.2500000 -0.1954830 -0.8459656), wk = 0.0208333 k( 37) = ( 0.2500000 -0.1954830 -0.5639771), wk = 0.0208333 k( 38) = ( 0.2500000 -0.1954830 -0.2819885), wk = 0.0208333 k( 39) = ( -0.5000000 -0.1242379 0.1400654), wk = 0.0104167 k( 40) = ( -0.5000000 -0.1242379 0.4220540), wk = 0.0208333 k( 41) = ( -0.5000000 -0.1242379 0.7040425), wk = 0.0208333 k( 42) = ( -0.5000000 -0.1242379 -0.7059002), wk = 0.0104167 k( 43) = ( -0.5000000 0.1333641 0.0700327), wk = 0.0208333 k( 44) = ( -0.5000000 0.1333641 0.3520212), wk = 0.0208333 k( 45) = ( -0.5000000 0.1333641 0.6340098), wk = 0.0208333 k( 46) = ( -0.5000000 0.1333641 -0.7759329), wk = 0.0208333 k( 47) = ( -0.5000000 0.1333641 -0.4939443), wk = 0.0208333 k( 48) = ( -0.5000000 0.1333641 -0.2119558), wk = 0.0208333 k( 49) = ( -0.5000000 -0.6394417 0.2801309), wk = 0.0104167 k( 50) = ( -0.5000000 -0.6394417 0.5621194), wk = 0.0208333 k( 51) = ( -0.5000000 -0.6394417 0.8441079), wk = 0.0208333 k( 52) = ( -0.5000000 -0.6394417 -0.5658347), wk = 0.0104167 cryst. coord. k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0104167 k( 2) = ( 0.0000000 0.0000000 0.1666667), wk = 0.0208333 k( 3) = ( 0.0000000 0.0000000 0.3333333), wk = 0.0208333 k( 4) = ( 0.0000000 0.0000000 -0.5000000), wk = 0.0104167 k( 5) = ( 0.0000000 0.2500000 0.0000000), wk = 0.0208333 k( 6) = ( 0.0000000 0.2500000 0.1666667), wk = 0.0208333 k( 7) = ( 0.0000000 0.2500000 0.3333333), wk = 0.0208333 k( 8) = ( 0.0000000 0.2500000 -0.5000000), wk = 0.0208333 k( 9) = ( 0.0000000 0.2500000 -0.3333333), wk = 0.0208333 k( 10) = ( 0.0000000 0.2500000 -0.1666667), wk = 0.0208333 k( 11) = ( 0.0000000 -0.5000000 -0.0000000), wk = 0.0104167 k( 12) = ( 0.0000000 -0.5000000 0.1666667), wk = 0.0208333 k( 13) = ( 0.0000000 -0.5000000 0.3333333), wk = 0.0208333 k( 14) = ( 0.0000000 -0.5000000 -0.5000000), wk = 0.0104167 k( 15) = ( 0.2500000 -0.0000000 0.0000000), wk = 0.0208333 k( 16) = ( 0.2500000 -0.0000000 0.1666667), wk = 0.0208333 k( 17) = ( 0.2500000 -0.0000000 0.3333333), wk = 0.0208333 k( 18) = ( 0.2500000 -0.0000000 -0.5000000), wk = 0.0208333 k( 19) = ( 0.2500000 -0.0000000 -0.3333333), wk = 0.0208333 k( 20) = ( 0.2500000 -0.0000000 -0.1666667), wk = 0.0208333 k( 21) = ( 0.2500000 0.2500000 0.0000000), wk = 0.0208333 k( 22) = ( 0.2500000 0.2500000 0.1666667), wk = 0.0208333 k( 23) = ( 0.2500000 0.2500000 0.3333333), wk = 0.0208333 k( 24) = ( 0.2500000 0.2500000 -0.5000000), wk = 0.0208333 k( 25) = ( 0.2500000 0.2500000 -0.3333333), wk = 0.0208333 k( 26) = ( 0.2500000 0.2500000 -0.1666667), wk = 0.0208333 k( 27) = ( 0.2500000 -0.5000000 -0.0000000), wk = 0.0208333 k( 28) = ( 0.2500000 -0.5000000 0.1666667), wk = 0.0208333 k( 29) = ( 0.2500000 -0.5000000 0.3333333), wk = 0.0208333 k( 30) = ( 0.2500000 -0.5000000 -0.5000000), wk = 0.0208333 k( 31) = ( 0.2500000 -0.5000000 -0.3333333), wk = 0.0208333 k( 32) = ( 0.2500000 -0.5000000 -0.1666667), wk = 0.0208333 k( 33) = ( 0.2500000 -0.2500000 0.0000000), wk = 0.0208333 k( 34) = ( 0.2500000 -0.2500000 0.1666667), wk = 0.0208333 k( 35) = ( 0.2500000 -0.2500000 0.3333333), wk = 0.0208333 k( 36) = ( 0.2500000 -0.2500000 -0.5000000), wk = 0.0208333 k( 37) = ( 0.2500000 -0.2500000 -0.3333333), wk = 0.0208333 k( 38) = ( 0.2500000 -0.2500000 -0.1666667), wk = 0.0208333 k( 39) = ( -0.5000000 0.0000000 -0.0000000), wk = 0.0104167 k( 40) = ( -0.5000000 0.0000000 0.1666667), wk = 0.0208333 k( 41) = ( -0.5000000 0.0000000 0.3333333), wk = 0.0208333 k( 42) = ( -0.5000000 0.0000000 -0.5000000), wk = 0.0104167 k( 43) = ( -0.5000000 0.2500000 -0.0000000), wk = 0.0208333 k( 44) = ( -0.5000000 0.2500000 0.1666667), wk = 0.0208333 k( 45) = ( -0.5000000 0.2500000 0.3333333), wk = 0.0208333 k( 46) = ( -0.5000000 0.2500000 -0.5000000), wk = 0.0208333 k( 47) = ( -0.5000000 0.2500000 -0.3333333), wk = 0.0208333 k( 48) = ( -0.5000000 0.2500000 -0.1666667), wk = 0.0208333 k( 49) = ( -0.5000000 -0.5000000 -0.0000000), wk = 0.0104167 k( 50) = ( -0.5000000 -0.5000000 0.1666667), wk = 0.0208333 k( 51) = ( -0.5000000 -0.5000000 0.3333333), wk = 0.0208333 k( 52) = ( -0.5000000 -0.5000000 -0.5000000), wk = 0.0104167 Dense grid: 115701 G-vectors FFT dimensions: ( 75, 75, 45) Smooth grid: 50499 G-vectors FFT dimensions: ( 60, 60, 36) Largest allocated arrays est. size (Mb) dimensions Kohn-Sham Wavefunctions 0.40 Mb ( 374, 70) NL pseudopotentials 0.45 Mb ( 187, 156) Each V/rho on FFT grid 0.17 Mb ( 11250) Each G-vector array 0.02 Mb ( 3214) G-vector shells 0.02 Mb ( 3109) Largest temporary arrays est. size (Mb) dimensions Auxiliary wavefunctions 1.60 Mb ( 374, 280) Each subspace H/S matrix 0.07 Mb ( 70, 70) Each matrix 0.33 Mb ( 156, 2, 70) Arrays for rho mixing 1.37 Mb ( 11250, 8) Check: negative/imaginary core charge= -0.000008 0.000000 Initial potential from superposition of free atoms starting charge 57.99974, renormalised to 58.00000 Starting wfc are 96 randomized atomic wfcs total cpu time spent up to now is 4.7 secs per-process dynamical memory: 41.0 Mb Self-consistent Calculation iteration # 1 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.00E-02, avg # of iterations = 4.2 total cpu time spent up to now is 16.3 secs total energy = -228.69534981 Ry Harris-Foulkes estimate = -230.43266117 Ry estimated scf accuracy < 2.60975943 Ry iteration # 2 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 4.50E-03, avg # of iterations = 3.0 total cpu time spent up to now is 26.6 secs total energy = -229.22406958 Ry Harris-Foulkes estimate = -229.97721517 Ry estimated scf accuracy < 1.39725623 Ry iteration # 3 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.41E-03, avg # of iterations = 4.4 total cpu time spent up to now is 36.3 secs total energy = -229.52896433 Ry Harris-Foulkes estimate = -229.58415491 Ry estimated scf accuracy < 0.10632409 Ry iteration # 4 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.83E-04, avg # of iterations = 5.8 total cpu time spent up to now is 49.5 secs total energy = -229.57977536 Ry Harris-Foulkes estimate = -229.58259946 Ry estimated scf accuracy < 0.00680033 Ry iteration # 5 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.17E-05, avg # of iterations = 5.9 total cpu time spent up to now is 61.4 secs total energy = -229.58113912 Ry Harris-Foulkes estimate = -229.58139842 Ry estimated scf accuracy < 0.00050409 Ry iteration # 6 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 8.69E-07, avg # of iterations = 3.8 total cpu time spent up to now is 71.7 secs total energy = -229.58127957 Ry Harris-Foulkes estimate = -229.58128105 Ry estimated scf accuracy < 0.00001279 Ry iteration # 7 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.21E-08, avg # of iterations = 3.0 total cpu time spent up to now is 82.1 secs total energy = -229.58128289 Ry Harris-Foulkes estimate = -229.58128424 Ry estimated scf accuracy < 0.00000292 Ry iteration # 8 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 5.04E-09, avg # of iterations = 3.5 total cpu time spent up to now is 91.8 secs total energy = -229.58128339 Ry Harris-Foulkes estimate = -229.58128443 Ry estimated scf accuracy < 0.00000282 Ry iteration # 9 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 4.86E-09, avg # of iterations = 1.0 total cpu time spent up to now is 98.2 secs total energy = -229.58128370 Ry Harris-Foulkes estimate = -229.58128374 Ry estimated scf accuracy < 0.00000013 Ry iteration # 10 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.32E-10, avg # of iterations = 4.5 total cpu time spent up to now is 110.7 secs total energy = -229.58128390 Ry Harris-Foulkes estimate = -229.58128397 Ry estimated scf accuracy < 0.00000028 Ry iteration # 11 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.32E-10, avg # of iterations = 1.0 total cpu time spent up to now is 117.0 secs total energy = -229.58128388 Ry Harris-Foulkes estimate = -229.58128391 Ry estimated scf accuracy < 0.00000009 Ry iteration # 12 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.48E-10, avg # of iterations = 3.5 total cpu time spent up to now is 126.6 secs End of self-consistent calculation k = 0.0000 0.0000 0.0000 ( 6333 PWs) bands (ev): -20.4192 -20.4192 -20.3097 -20.3097 -19.0256 -19.0256 -18.9797 -18.9797 -18.0742 -18.0742 -18.0638 -18.0638 -12.8322 -12.8322 -9.6816 -9.6816 -8.2889 -8.2889 -8.2378 -8.2378 -8.2234 -8.2234 -8.0357 -8.0357 -7.8232 -7.8232 -7.7283 -7.7283 -7.6322 -7.6322 -5.4130 -5.4130 -5.2435 -5.2435 -4.5774 -4.5774 -4.2361 -4.2361 -4.2064 -4.2064 -4.1157 -4.1157 -1.3880 -1.3880 -1.0199 -1.0199 -0.5851 -0.5851 -0.5108 -0.5108 -0.4272 -0.4272 -0.3510 -0.3510 -0.2265 -0.2265 0.5616 0.5616 3.5571 3.5571 5.9767 5.9767 6.4425 6.4425 6.6292 6.6292 8.7170 8.7170 8.7449 8.7449 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.2820 ( 6320 PWs) bands (ev): -20.4029 -20.4029 -20.3092 -20.3092 -19.0198 -19.0198 -18.9842 -18.9842 -18.0700 -18.0700 -18.0634 -18.0634 -12.8213 -12.8213 -9.7044 -9.7044 -8.4291 -8.4291 -8.2837 -8.2837 -8.1632 -8.1632 -8.0965 -8.0965 -7.7753 -7.7753 -7.7246 -7.7246 -7.6018 -7.6018 -5.3923 -5.3923 -5.2214 -5.2214 -4.5348 -4.5348 -4.3835 -4.3835 -4.2617 -4.2617 -4.1571 -4.1571 -1.3535 -1.3535 -0.9431 -0.9431 -0.6286 -0.6286 -0.5197 -0.5197 -0.4140 -0.4140 -0.3360 -0.3360 -0.2653 -0.2653 0.5652 0.5652 3.7380 3.7380 6.1518 6.1518 6.6228 6.6228 6.6619 6.6619 8.5286 8.5286 8.9044 8.9044 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.5640 ( 6290 PWs) bands (ev): -20.3656 -20.3656 -20.3123 -20.3123 -19.0080 -19.0080 -18.9938 -18.9938 -18.0645 -18.0645 -18.0598 -18.0598 -12.7992 -12.7992 -9.7500 -9.7500 -8.6398 -8.6398 -8.3104 -8.3104 -8.1692 -8.1692 -8.1679 -8.1679 -7.7227 -7.7227 -7.7034 -7.7034 -7.5575 -7.5575 -5.3753 -5.3753 -5.1531 -5.1531 -4.6683 -4.6683 -4.4596 -4.4596 -4.3109 -4.3109 -4.2756 -4.2756 -1.3057 -1.3057 -0.8210 -0.8210 -0.6557 -0.6557 -0.5892 -0.5892 -0.3919 -0.3919 -0.3209 -0.3209 -0.3099 -0.3099 0.5608 0.5608 4.1112 4.1112 6.3258 6.3258 6.6067 6.6067 7.4454 7.4454 8.2995 8.2995 9.3220 9.3220 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.0000-0.8460 ( 6284 PWs) bands (ev): -20.3364 -20.3364 -20.3241 -20.3241 -19.0021 -19.0021 -18.9989 -18.9989 -18.0642 -18.0642 -18.0557 -18.0557 -12.7882 -12.7882 -9.7729 -9.7729 -8.7267 -8.7267 -8.3506 -8.3506 -8.1753 -8.1753 -8.1737 -8.1737 -7.7229 -7.7229 -7.6716 -7.6716 -7.5426 -7.5426 -5.3750 -5.3750 -5.1072 -5.1072 -4.8023 -4.8023 -4.4300 -4.4300 -4.3339 -4.3339 -4.3306 -4.3306 -1.2956 -1.2956 -0.7718 -0.7718 -0.6459 -0.6459 -0.6324 -0.6324 -0.3796 -0.3796 -0.3361 -0.3361 -0.3122 -0.3122 0.5537 0.5537 4.2995 4.2995 6.3888 6.3888 6.5964 6.5964 8.0742 8.0742 8.3699 8.3699 9.3263 9.3263 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.2576-0.0700 ( 6308 PWs) bands (ev): -20.3982 -20.3982 -20.3196 -20.3196 -19.0473 -19.0473 -19.0036 -19.0036 -18.0584 -18.0584 -18.0409 -18.0409 -12.8293 -12.8293 -9.6875 -9.6875 -8.3291 -8.3291 -8.2752 -8.2752 -8.2372 -8.2372 -8.0128 -8.0128 -7.8197 -7.8197 -7.7415 -7.7415 -7.5677 -7.5677 -5.3926 -5.3926 -5.1793 -5.1793 -4.5479 -4.5479 -4.3117 -4.3117 -4.2090 -4.2090 -4.1226 -4.1226 -1.4322 -1.4322 -1.0214 -1.0214 -0.6484 -0.6484 -0.5939 -0.5939 -0.4860 -0.4860 -0.2325 -0.2325 -0.1455 -0.1455 0.5728 0.5728 3.6335 3.6335 6.2077 6.2077 6.3418 6.3418 6.5914 6.5914 8.0517 8.0517 8.9143 8.9143 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.2576 0.2120 ( 6302 PWs) bands (ev): -20.3915 -20.3915 -20.3143 -20.3143 -19.0275 -19.0275 -19.0022 -19.0022 -18.0612 -18.0612 -18.0508 -18.0508 -12.8189 -12.8189 -9.7066 -9.7066 -8.4643 -8.4643 -8.2975 -8.2975 -8.2154 -8.2154 -8.0600 -8.0600 -7.7622 -7.7622 -7.7257 -7.7257 -7.5516 -7.5516 -5.4196 -5.4196 -5.1675 -5.1675 -4.4831 -4.4831 -4.4083 -4.4083 -4.3405 -4.3405 -4.0887 -4.0887 -1.4068 -1.4068 -0.9604 -0.9604 -0.6932 -0.6932 -0.5824 -0.5824 -0.5322 -0.5322 -0.2165 -0.2165 -0.1395 -0.1395 0.5735 0.5735 3.8056 3.8056 6.1989 6.1989 6.4900 6.4900 6.6532 6.6532 8.4475 8.4475 8.9199 8.9199 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.2576 0.4939 ( 6297 PWs) bands (ev): -20.3640 -20.3640 -20.3110 -20.3110 -19.0090 -19.0090 -19.0030 -19.0030 -18.0597 -18.0597 -18.0568 -18.0568 -12.7977 -12.7977 -9.7755 -9.7755 -8.5741 -8.5741 -8.3344 -8.3344 -8.2240 -8.2240 -8.1056 -8.1056 -7.7336 -7.7336 -7.7145 -7.7145 -7.5757 -7.5757 -5.3668 -5.3668 -5.1478 -5.1478 -4.6860 -4.6860 -4.4384 -4.4384 -4.3468 -4.3468 -4.1920 -4.1920 -1.3513 -1.3513 -0.8801 -0.8801 -0.7313 -0.7313 -0.5883 -0.5883 -0.5162 -0.5162 -0.2563 -0.2563 -0.1456 -0.1456 0.5703 0.5703 4.1653 4.1653 6.3607 6.3607 6.5825 6.5825 7.2140 7.2140 8.4475 8.4475 9.2780 9.2780 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.2576-0.9160 ( 6297 PWs) bands (ev): -20.3373 -20.3373 -20.3187 -20.3187 -19.0171 -19.0171 -18.9995 -18.9995 -18.0571 -18.0571 -18.0505 -18.0505 -12.7869 -12.7869 -9.8238 -9.8238 -8.5944 -8.5944 -8.3597 -8.3597 -8.2053 -8.2053 -8.1050 -8.1050 -7.7806 -7.7806 -7.7206 -7.7206 -7.5840 -7.5840 -5.3009 -5.3009 -5.1255 -5.1255 -4.8141 -4.8141 -4.4954 -4.4954 -4.3005 -4.3005 -4.2717 -4.2717 -1.3445 -1.3445 -0.8299 -0.8299 -0.6904 -0.6904 -0.6281 -0.6281 -0.4789 -0.4789 -0.3029 -0.3029 -0.1572 -0.1572 0.5657 0.5657 4.3469 4.3469 6.4233 6.4233 6.5675 6.5675 7.9583 7.9583 8.4722 8.4722 9.1708 9.1708 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.2576-0.6340 ( 6294 PWs) bands (ev): -20.3460 -20.3460 -20.3224 -20.3224 -19.0285 -19.0285 -19.0099 -19.0099 -18.0495 -18.0495 -18.0448 -18.0448 -12.7975 -12.7975 -9.8031 -9.8031 -8.5090 -8.5090 -8.3058 -8.3058 -8.1673 -8.1673 -8.0959 -8.0959 -7.8781 -7.8781 -7.7314 -7.7314 -7.5770 -7.5770 -5.2459 -5.2459 -5.1622 -5.1622 -4.7054 -4.7054 -4.5241 -4.5241 -4.2894 -4.2894 -4.2591 -4.2591 -1.3636 -1.3636 -0.8253 -0.8253 -0.6473 -0.6473 -0.6044 -0.6044 -0.5161 -0.5161 -0.3160 -0.3160 -0.1589 -0.1589 0.5716 0.5716 4.1692 4.1692 6.3547 6.3547 6.5583 6.5583 7.8696 7.8696 7.9348 7.9348 9.0433 9.0433 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.2576-0.3520 ( 6308 PWs) bands (ev): -20.3782 -20.3782 -20.3212 -20.3212 -19.0462 -19.0462 -19.0090 -19.0090 -18.0522 -18.0522 -18.0382 -18.0382 -12.8187 -12.8187 -9.7357 -9.7357 -8.3695 -8.3695 -8.2707 -8.2707 -8.1589 -8.1589 -8.0693 -8.0693 -7.8944 -7.8944 -7.7408 -7.7408 -7.5801 -7.5801 -5.2810 -5.2810 -5.2006 -5.2006 -4.5689 -4.5689 -4.3789 -4.3789 -4.2932 -4.2932 -4.1916 -4.1916 -1.3995 -1.3995 -0.9321 -0.9321 -0.6338 -0.6338 -0.5870 -0.5870 -0.5004 -0.5004 -0.2804 -0.2804 -0.1605 -0.1605 0.5760 0.5760 3.8108 3.8108 6.2478 6.2478 6.5492 6.5492 6.9439 6.9439 7.7784 7.7784 8.9252 8.9252 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 = 0.0000-0.5152 0.1401 ( 6320 PWs) bands (ev): -20.3592 -20.3592 -20.3476 -20.3476 -19.0675 -19.0675 -19.0277 -19.0277 -18.0419 -18.0419 -18.0202 -18.0202 -12.8264 -12.8264 -9.6913 -9.6913 -8.4181 -8.4181 -8.2872 -8.2872 -8.2320 -8.2320 -7.9877 -7.9877 -7.7639 -7.7639 -7.7380 -7.7380 -7.5758 -7.5758 -5.3390 -5.3390 -5.1390 -5.1390 -4.4967 -4.4967 -4.4079 -4.4079 -4.2204 -4.2204 -4.1265 -4.1265 -1.4774 -1.4774 -1.0229 -1.0229 -0.7269 -0.7269 -0.6385 -0.6385 -0.4665 -0.4665 -0.2022 -0.2022 -0.0812 -0.0812 0.5885 0.5885 3.7138 3.7138 6.2206 6.2206 6.3644 6.3644 7.0681 7.0681 7.1313 7.1313 9.0021 9.0021 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 = 0.0000-0.5152 0.4221 ( 6310 PWs) bands (ev): -20.3553 -20.3553 -20.3378 -20.3378 -19.0531 -19.0531 -19.0268 -19.0268 -18.0428 -18.0428 -18.0272 -18.0272 -12.8164 -12.8164 -9.7370 -9.7370 -8.3966 -8.3966 -8.3011 -8.3011 -8.2438 -8.2438 -8.0310 -8.0310 -7.7802 -7.7802 -7.7527 -7.7527 -7.5843 -7.5843 -5.3089 -5.3089 -5.1405 -5.1405 -4.5353 -4.5353 -4.4026 -4.4026 -4.3619 -4.3619 -4.1190 -4.1190 -1.4527 -1.4527 -0.9505 -0.9505 -0.7316 -0.7316 -0.6344 -0.6344 -0.5051 -0.5051 -0.2145 -0.2145 -0.0796 -0.0796 0.5883 0.5883 3.8827 3.8827 6.2571 6.2571 6.4293 6.4293 7.0195 7.0195 7.6621 7.6621 8.9950 8.9950 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 = 0.0000-0.5152 0.7040 ( 6301 PWs) bands (ev): -20.3440 -20.3440 -20.3215 -20.3215 -19.0306 -19.0306 -19.0177 -19.0177 -18.0447 -18.0447 -18.0419 -18.0419 -12.7960 -12.7960 -9.8261 -9.8261 -8.3954 -8.3954 -8.3158 -8.3158 -8.2555 -8.2555 -8.0750 -8.0750 -7.8924 -7.8924 -7.7409 -7.7409 -7.5809 -7.5809 -5.2485 -5.2485 -5.1520 -5.1520 -4.7094 -4.7094 -4.5212 -4.5212 -4.3101 -4.3101 -4.1817 -4.1817 -1.4055 -1.4055 -0.8979 -0.8979 -0.7255 -0.7255 -0.6217 -0.6217 -0.5244 -0.5244 -0.2567 -0.2567 -0.0791 -0.0791 0.5852 0.5852 4.2279 4.2279 6.3828 6.3828 6.5141 6.5141 7.4420 7.4420 8.2965 8.2965 9.1373 9.1373 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 = 0.0000-0.5152-0.7059 ( 6314 PWs) bands (ev): -20.3374 -20.3374 -20.3142 -20.3142 -19.0283 -19.0283 -19.0039 -19.0039 -18.0499 -18.0499 -18.0456 -18.0456 -12.7856 -12.7856 -9.8696 -9.8696 -8.4160 -8.4160 -8.3429 -8.3429 -8.2218 -8.2218 -8.0631 -8.0631 -7.9819 -7.9819 -7.7352 -7.7352 -7.5752 -7.5752 -5.2173 -5.2173 -5.1612 -5.1612 -4.8126 -4.8126 -4.5458 -4.5458 -4.2929 -4.2929 -4.2120 -4.2120 -1.3865 -1.3865 -0.8839 -0.8839 -0.7461 -0.7461 -0.6233 -0.6233 -0.4896 -0.4896 -0.2838 -0.2838 -0.0818 -0.0818 0.5820 0.5820 4.3992 4.3992 6.4575 6.4575 6.5230 6.5230 7.9239 7.9239 8.5445 8.5445 8.9236 8.9236 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.0621-0.0700 ( 6308 PWs) bands (ev): -20.3982 -20.3982 -20.3196 -20.3196 -19.0473 -19.0473 -19.0036 -19.0036 -18.0584 -18.0584 -18.0409 -18.0409 -12.8293 -12.8293 -9.6875 -9.6875 -8.3291 -8.3291 -8.2752 -8.2752 -8.2372 -8.2372 -8.0128 -8.0128 -7.8197 -7.8197 -7.7415 -7.7415 -7.5677 -7.5677 -5.3926 -5.3926 -5.1793 -5.1793 -4.5478 -4.5478 -4.3117 -4.3117 -4.2090 -4.2090 -4.1226 -4.1226 -1.4322 -1.4322 -1.0214 -1.0214 -0.6484 -0.6484 -0.5939 -0.5939 -0.4860 -0.4860 -0.2326 -0.2326 -0.1454 -0.1454 0.5727 0.5727 3.6335 3.6335 6.2077 6.2077 6.3418 6.3418 6.5914 6.5914 8.0517 8.0517 8.9143 8.9143 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.0621 0.2120 ( 6302 PWs) bands (ev): -20.3915 -20.3915 -20.3143 -20.3143 -19.0275 -19.0275 -19.0022 -19.0022 -18.0612 -18.0612 -18.0508 -18.0508 -12.8189 -12.8189 -9.7066 -9.7066 -8.4643 -8.4643 -8.2975 -8.2975 -8.2154 -8.2154 -8.0600 -8.0600 -7.7622 -7.7622 -7.7257 -7.7257 -7.5516 -7.5516 -5.4196 -5.4196 -5.1675 -5.1675 -4.4830 -4.4830 -4.4083 -4.4083 -4.3405 -4.3405 -4.0887 -4.0887 -1.4068 -1.4068 -0.9604 -0.9604 -0.6931 -0.6931 -0.5824 -0.5824 -0.5322 -0.5322 -0.2167 -0.2167 -0.1394 -0.1394 0.5735 0.5735 3.8056 3.8056 6.1989 6.1989 6.4899 6.4899 6.6532 6.6532 8.4475 8.4475 8.9199 8.9199 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.0621 0.4939 ( 6297 PWs) bands (ev): -20.3640 -20.3640 -20.3110 -20.3110 -19.0090 -19.0090 -19.0030 -19.0030 -18.0597 -18.0597 -18.0568 -18.0568 -12.7977 -12.7977 -9.7755 -9.7755 -8.5741 -8.5741 -8.3344 -8.3344 -8.2240 -8.2240 -8.1056 -8.1056 -7.7336 -7.7336 -7.7145 -7.7145 -7.5757 -7.5757 -5.3668 -5.3668 -5.1478 -5.1478 -4.6860 -4.6860 -4.4383 -4.4383 -4.3468 -4.3468 -4.1920 -4.1920 -1.3513 -1.3513 -0.8801 -0.8801 -0.7313 -0.7313 -0.5883 -0.5883 -0.5162 -0.5162 -0.2564 -0.2564 -0.1454 -0.1454 0.5703 0.5703 4.1653 4.1653 6.3607 6.3607 6.5825 6.5825 7.2140 7.2140 8.4475 8.4475 9.2780 9.2780 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.0621-0.9160 ( 6297 PWs) bands (ev): -20.3373 -20.3373 -20.3187 -20.3187 -19.0171 -19.0171 -18.9995 -18.9995 -18.0571 -18.0571 -18.0505 -18.0505 -12.7869 -12.7869 -9.8238 -9.8238 -8.5944 -8.5944 -8.3597 -8.3597 -8.2053 -8.2053 -8.1050 -8.1050 -7.7806 -7.7806 -7.7206 -7.7206 -7.5840 -7.5840 -5.3009 -5.3009 -5.1255 -5.1255 -4.8141 -4.8141 -4.4954 -4.4954 -4.3005 -4.3005 -4.2717 -4.2717 -1.3445 -1.3445 -0.8299 -0.8299 -0.6904 -0.6904 -0.6281 -0.6281 -0.4789 -0.4789 -0.3030 -0.3030 -0.1571 -0.1571 0.5657 0.5657 4.3469 4.3469 6.4233 6.4233 6.5675 6.5675 7.9583 7.9583 8.4722 8.4722 9.1708 9.1708 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.0621-0.6340 ( 6294 PWs) bands (ev): -20.3460 -20.3460 -20.3224 -20.3224 -19.0285 -19.0285 -19.0099 -19.0099 -18.0495 -18.0495 -18.0448 -18.0448 -12.7975 -12.7975 -9.8031 -9.8031 -8.5090 -8.5090 -8.3058 -8.3058 -8.1673 -8.1673 -8.0959 -8.0959 -7.8781 -7.8781 -7.7314 -7.7314 -7.5770 -7.5770 -5.2460 -5.2460 -5.1622 -5.1622 -4.7054 -4.7054 -4.5241 -4.5241 -4.2894 -4.2894 -4.2591 -4.2591 -1.3636 -1.3636 -0.8253 -0.8253 -0.6473 -0.6473 -0.6044 -0.6044 -0.5161 -0.5161 -0.3162 -0.3162 -0.1587 -0.1587 0.5716 0.5716 4.1692 4.1692 6.3547 6.3547 6.5583 6.5583 7.8696 7.8696 7.9348 7.9348 9.0432 9.0432 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.0621-0.3520 ( 6308 PWs) bands (ev): -20.3782 -20.3782 -20.3212 -20.3212 -19.0462 -19.0462 -19.0090 -19.0090 -18.0522 -18.0522 -18.0382 -18.0382 -12.8187 -12.8187 -9.7357 -9.7357 -8.3695 -8.3695 -8.2707 -8.2707 -8.1589 -8.1589 -8.0693 -8.0693 -7.8944 -7.8944 -7.7408 -7.7408 -7.5801 -7.5801 -5.2810 -5.2810 -5.2006 -5.2006 -4.5689 -4.5689 -4.3789 -4.3789 -4.2932 -4.2932 -4.1916 -4.1916 -1.3995 -1.3995 -0.9321 -0.9321 -0.6338 -0.6338 -0.5870 -0.5870 -0.5004 -0.5004 -0.2805 -0.2805 -0.1603 -0.1603 0.5760 0.5760 3.8108 3.8108 6.2478 6.2478 6.5492 6.5492 6.9439 6.9439 7.7784 7.7784 8.9252 8.9252 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.3197-0.1401 ( 6304 PWs) bands (ev): -20.3735 -20.3735 -20.3323 -20.3323 -19.0956 -19.0956 -18.9990 -18.9990 -18.0568 -18.0568 -18.0069 -18.0069 -12.8264 -12.8264 -9.6914 -9.6914 -8.4312 -8.4312 -8.2723 -8.2723 -8.2330 -8.2330 -7.9848 -7.9848 -7.7629 -7.7629 -7.7391 -7.7391 -7.5792 -7.5792 -5.3647 -5.3647 -5.0932 -5.0932 -4.5226 -4.5226 -4.3961 -4.3961 -4.2252 -4.2252 -4.1320 -4.1320 -1.4682 -1.4682 -1.0231 -1.0231 -0.7271 -0.7271 -0.6387 -0.6387 -0.4823 -0.4823 -0.1489 -0.1489 -0.1336 -0.1336 0.6036 0.6036 3.7138 3.7138 6.1936 6.1936 6.4724 6.4724 6.5960 6.5960 7.8272 7.8272 8.4358 8.4358 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.3197 0.1419 ( 6286 PWs) bands (ev): -20.3746 -20.3746 -20.3244 -20.3244 -19.0631 -19.0631 -18.9915 -18.9915 -18.0625 -18.0625 -18.0293 -18.0293 -12.8139 -12.8139 -9.7500 -9.7500 -8.3771 -8.3771 -8.2729 -8.2729 -8.2656 -8.2656 -8.0280 -8.0280 -7.7742 -7.7742 -7.7179 -7.7179 -7.6329 -7.6329 -5.3800 -5.3800 -5.1366 -5.1366 -4.5120 -4.5120 -4.3869 -4.3869 -4.3456 -4.3456 -4.0863 -4.0863 -1.4497 -1.4497 -0.9541 -0.9541 -0.6895 -0.6895 -0.6686 -0.6686 -0.5604 -0.5604 -0.1517 -0.1517 -0.1363 -0.1363 0.6007 0.6007 3.8940 3.8940 6.2585 6.2585 6.4564 6.4564 6.5580 6.5580 8.3187 8.3187 8.7541 8.7541 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.3197 0.4239 ( 6281 PWs) bands (ev): -20.3570 -20.3570 -20.3150 -20.3150 -19.0299 -19.0299 -18.9920 -18.9920 -18.0746 -18.0746 -18.0344 -18.0344 -12.7932 -12.7932 -9.8383 -9.8383 -8.3686 -8.3686 -8.3396 -8.3396 -8.2271 -8.2271 -8.0737 -8.0737 -7.8955 -7.8955 -7.7007 -7.7007 -7.6332 -7.6332 -5.3169 -5.3169 -5.1621 -5.1621 -4.6528 -4.6528 -4.5346 -4.5346 -4.2875 -4.2875 -4.1451 -4.1451 -1.3911 -1.3911 -0.8961 -0.8961 -0.7386 -0.7386 -0.6299 -0.6299 -0.5783 -0.5783 -0.1688 -0.1688 -0.1558 -0.1558 0.6008 0.6008 4.2387 4.2387 6.3652 6.3652 6.5853 6.5853 7.0034 7.0034 8.4205 8.4205 9.3685 9.3685 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.3197-0.9860 ( 6297 PWs) bands (ev): -20.3374 -20.3374 -20.3142 -20.3142 -19.0313 -19.0313 -19.0003 -19.0003 -18.0688 -18.0688 -18.0272 -18.0272 -12.7856 -12.7856 -9.8693 -9.8693 -8.4165 -8.4165 -8.3698 -8.3698 -8.1786 -8.1786 -8.0751 -8.0751 -7.9949 -7.9949 -7.7029 -7.7029 -7.5979 -7.5979 -5.2399 -5.2399 -5.1402 -5.1402 -4.7997 -4.7997 -4.5612 -4.5612 -4.2848 -4.2848 -4.2157 -4.2157 -1.3978 -1.3978 -0.8860 -0.8860 -0.7349 -0.7349 -0.6207 -0.6207 -0.5336 -0.5336 -0.1794 -0.1794 -0.1509 -0.1509 0.5966 0.5966 4.3960 4.3960 6.4518 6.4518 6.5361 6.5361 7.7855 7.7855 8.4024 8.4024 9.2309 9.2309 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.3197-0.7040 ( 6304 PWs) bands (ev): -20.3309 -20.3309 -20.3275 -20.3275 -19.0654 -19.0654 -19.0079 -19.0079 -18.0550 -18.0550 -18.0112 -18.0112 -12.7987 -12.7987 -9.8134 -9.8134 -8.4323 -8.4323 -8.3102 -8.3102 -8.2617 -8.2617 -8.0601 -8.0601 -7.9169 -7.9169 -7.7208 -7.7208 -7.5705 -7.5705 -5.2221 -5.2221 -5.0921 -5.0921 -4.7200 -4.7200 -4.5555 -4.5555 -4.3443 -4.3443 -4.2136 -4.2136 -1.4376 -1.4376 -0.8910 -0.8910 -0.6772 -0.6772 -0.6180 -0.6180 -0.5595 -0.5595 -0.1761 -0.1761 -0.1192 -0.1192 0.5988 0.5988 4.2129 4.2129 6.3912 6.3912 6.4806 6.4806 7.9251 7.9251 8.1267 8.1267 8.8027 8.8027 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.3197-0.4221 ( 6311 PWs) bands (ev): -20.3531 -20.3531 -20.3325 -20.3325 -19.0965 -19.0965 -19.0071 -19.0071 -18.0536 -18.0536 -17.9975 -17.9975 -12.8189 -12.8189 -9.7240 -9.7240 -8.4369 -8.4369 -8.2992 -8.2992 -8.2351 -8.2351 -8.0219 -8.0219 -7.8159 -7.8159 -7.7387 -7.7387 -7.5619 -7.5619 -5.2823 -5.2823 -5.0721 -5.0721 -4.5317 -4.5317 -4.4494 -4.4494 -4.4052 -4.4052 -4.1541 -4.1541 -1.4539 -1.4539 -0.9476 -0.9476 -0.7188 -0.7188 -0.6310 -0.6310 -0.5066 -0.5066 -0.1654 -0.1654 -0.1173 -0.1173 0.6062 0.6062 3.8701 3.8701 6.2432 6.2432 6.4462 6.4462 7.3061 7.3061 7.6904 7.6904 8.4709 8.4709 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 = 0.2500-0.4531 0.0700 ( 6305 PWs) bands (ev): -20.3590 -20.3590 -20.3345 -20.3345 -19.1203 -19.1203 -19.0171 -19.0171 -18.0491 -18.0491 -17.9801 -17.9801 -12.8263 -12.8263 -9.7006 -9.7006 -8.4270 -8.4270 -8.2832 -8.2832 -8.2114 -8.2114 -7.9478 -7.9478 -7.8165 -7.8165 -7.7590 -7.7590 -7.5878 -7.5878 -5.2503 -5.2503 -5.1035 -5.1035 -4.6055 -4.6055 -4.3423 -4.3423 -4.2286 -4.2286 -4.1476 -4.1476 -1.5277 -1.5277 -1.0113 -1.0113 -0.6894 -0.6894 -0.6104 -0.6104 -0.4634 -0.4634 -0.2493 -0.2493 -0.0550 -0.0550 0.5284 0.5284 3.6579 3.6579 6.3211 6.3211 6.5171 6.5171 7.1137 7.1137 7.3315 7.3315 8.3451 8.3451 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 = 0.2500-0.4531 0.3520 ( 6300 PWs) bands (ev): -20.3500 -20.3500 -20.3355 -20.3355 -19.0926 -19.0926 -19.0110 -19.0110 -18.0525 -18.0525 -17.9993 -17.9993 -12.8153 -12.8153 -9.7560 -9.7560 -8.3382 -8.3382 -8.2921 -8.2921 -8.2131 -8.2131 -8.0097 -8.0097 -7.9239 -7.9239 -7.7364 -7.7364 -7.5906 -7.5906 -5.2531 -5.2531 -5.1309 -5.1309 -4.6173 -4.6173 -4.3523 -4.3523 -4.2993 -4.2993 -4.1597 -4.1597 -1.5050 -1.5050 -0.9240 -0.9240 -0.6808 -0.6808 -0.5996 -0.5996 -0.5136 -0.5136 -0.2972 -0.2972 -0.0488 -0.0488 0.5342 0.5342 3.8444 3.8444 6.3442 6.3442 6.6002 6.6002 7.0545 7.0545 7.5523 7.5523 8.6516 8.6516 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 = 0.2500-0.4531 0.6340 ( 6297 PWs) bands (ev): -20.3375 -20.3375 -20.3249 -20.3249 -19.0536 -19.0536 -19.0036 -19.0036 -18.0684 -18.0684 -18.0117 -18.0117 -12.7981 -12.7981 -9.8114 -9.8114 -8.4056 -8.4056 -8.3241 -8.3241 -8.2651 -8.2651 -8.0356 -8.0356 -7.9628 -7.9628 -7.7096 -7.7096 -7.5757 -7.5757 -5.3025 -5.3025 -5.0991 -5.0991 -4.6608 -4.6608 -4.5397 -4.5397 -4.3004 -4.3004 -4.1925 -4.1925 -1.4426 -1.4426 -0.8240 -0.8240 -0.7113 -0.7113 -0.6469 -0.6469 -0.5383 -0.5383 -0.2944 -0.2944 -0.0518 -0.0518 0.5526 0.5526 4.1949 4.1949 6.4428 6.4428 6.6022 6.6022 7.3342 7.3342 8.1787 8.1787 9.0202 9.0203 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 = 0.2500-0.4531-0.7759 ( 6294 PWs) bands (ev): -20.3330 -20.3330 -20.3143 -20.3143 -19.0451 -19.0451 -19.0008 -19.0008 -18.0743 -18.0743 -18.0104 -18.0104 -12.7922 -12.7922 -9.8119 -9.8119 -8.5187 -8.5187 -8.3768 -8.3768 -8.3144 -8.3144 -8.0194 -8.0194 -7.8921 -7.8921 -7.6973 -7.6973 -7.5631 -7.5631 -5.3216 -5.3216 -5.0594 -5.0594 -4.7623 -4.7623 -4.5384 -4.5384 -4.3430 -4.3430 -4.2202 -4.2202 -1.4226 -1.4226 -0.8176 -0.8176 -0.7540 -0.7540 -0.6428 -0.6428 -0.5471 -0.5471 -0.2307 -0.2307 -0.0587 -0.0587 0.5599 0.5599 4.3532 4.3532 6.5116 6.5116 6.5707 6.5707 7.9099 7.9099 8.3030 8.3030 9.0720 9.0720 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 = 0.2500-0.4531-0.4939 ( 6302 PWs) bands (ev): -20.3407 -20.3407 -20.3146 -20.3146 -19.0728 -19.0728 -19.0095 -19.0095 -18.0593 -18.0593 -18.0002 -18.0002 -12.8036 -12.8036 -9.7545 -9.7545 -8.5625 -8.5625 -8.3664 -8.3664 -8.3105 -8.3105 -8.0055 -8.0055 -7.8045 -7.8045 -7.7100 -7.7100 -7.5601 -7.5601 -5.2936 -5.2936 -5.0437 -5.0437 -4.6884 -4.6884 -4.4926 -4.4926 -4.4208 -4.4208 -4.1916 -4.1916 -1.4729 -1.4729 -0.8653 -0.8653 -0.7399 -0.7399 -0.5985 -0.5985 -0.5472 -0.5472 -0.1816 -0.1816 -0.0627 -0.0627 0.5507 0.5507 4.1674 4.1674 6.4640 6.4640 6.5527 6.5527 7.7713 7.7713 8.1402 8.1402 8.8093 8.8093 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 = 0.2500-0.4531-0.2120 ( 6318 PWs) bands (ev): -20.3540 -20.3540 -20.3244 -20.3244 -19.1102 -19.1102 -19.0171 -19.0171 -18.0505 -18.0505 -17.9820 -17.9820 -12.8205 -12.8205 -9.6985 -9.6985 -8.5180 -8.5180 -8.3448 -8.3448 -8.2308 -8.2308 -7.9730 -7.9730 -7.7696 -7.7696 -7.7410 -7.7410 -7.5684 -7.5684 -5.2667 -5.2667 -5.0603 -5.0603 -4.5496 -4.5496 -4.4521 -4.4521 -4.3927 -4.3927 -4.1273 -4.1273 -1.5133 -1.5133 -0.9483 -0.9483 -0.7257 -0.7257 -0.6128 -0.6128 -0.4842 -0.4842 -0.1911 -0.1911 -0.0618 -0.0618 0.5374 0.5374 3.8177 3.8177 6.3729 6.3729 6.5048 6.5048 7.2580 7.2580 7.8167 7.8167 8.4520 8.4520 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 = 0.2500-0.1955 0.0000 ( 6304 PWs) bands (ev): -20.3890 -20.3890 -20.3168 -20.3168 -19.0783 -19.0783 -19.0162 -19.0162 -18.0593 -18.0593 -18.0046 -18.0046 -12.8292 -12.8292 -9.6966 -9.6966 -8.3446 -8.3446 -8.2543 -8.2543 -8.2140 -8.2140 -8.0037 -8.0037 -7.8487 -7.8487 -7.7722 -7.7722 -7.5756 -7.5756 -5.2738 -5.2738 -5.2030 -5.2030 -4.5976 -4.5976 -4.2784 -4.2784 -4.2200 -4.2200 -4.1348 -4.1348 -1.4906 -1.4906 -1.0098 -1.0098 -0.6494 -0.6494 -0.4810 -0.4810 -0.4322 -0.4322 -0.3987 -0.3987 -0.0808 -0.0808 0.4957 0.4957 3.5819 3.5819 6.4317 6.4317 6.4377 6.4377 6.6537 6.6537 7.9771 7.9771 8.6254 8.6254 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 = 0.2500-0.1955 0.2820 ( 6304 PWs) bands (ev): -20.3768 -20.3768 -20.3155 -20.3155 -19.0644 -19.0644 -19.0148 -19.0148 -18.0581 -18.0581 -18.0131 -18.0131 -12.8203 -12.8203 -9.7124 -9.7124 -8.4229 -8.4229 -8.3241 -8.3241 -8.2115 -8.2115 -8.0183 -8.0183 -7.8240 -7.8240 -7.7523 -7.7523 -7.5617 -7.5617 -5.2925 -5.2925 -5.1673 -5.1673 -4.5778 -4.5778 -4.3770 -4.3770 -4.3006 -4.3006 -4.1555 -4.1555 -1.4615 -1.4615 -0.9326 -0.9326 -0.6767 -0.6767 -0.5034 -0.5034 -0.4602 -0.4602 -0.3605 -0.3605 -0.0942 -0.0942 0.5067 0.5067 3.7605 3.7605 6.3783 6.3783 6.6325 6.6325 6.8793 6.8793 7.9176 7.9176 8.8535 8.8535 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 = 0.2500-0.1955 0.5640 ( 6289 PWs) bands (ev): -20.3502 -20.3502 -20.3152 -20.3152 -19.0408 -19.0408 -19.0066 -19.0066 -18.0644 -18.0644 -18.0230 -18.0230 -12.8024 -12.8024 -9.7435 -9.7435 -8.6172 -8.6172 -8.3376 -8.3376 -8.2672 -8.2672 -8.0420 -8.0420 -7.7976 -7.7976 -7.7035 -7.7035 -7.5447 -7.5447 -5.3354 -5.3354 -5.0967 -5.0967 -4.6848 -4.6848 -4.4668 -4.4668 -4.3526 -4.3526 -4.2348 -4.2348 -1.4054 -1.4054 -0.8123 -0.8123 -0.6999 -0.6999 -0.5819 -0.5819 -0.4894 -0.4894 -0.3209 -0.3209 -0.1120 -0.1120 0.5242 0.5242 4.1243 4.1243 6.4403 6.4403 6.6184 6.6184 7.6859 7.6859 7.9809 7.9809 9.1646 9.2549 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 = 0.2500-0.1955-0.8460 ( 6286 PWs) bands (ev): -20.3321 -20.3321 -20.3196 -20.3196 -19.0339 -19.0339 -18.9971 -18.9971 -18.0729 -18.0729 -18.0233 -18.0233 -12.7934 -12.7934 -9.7587 -9.7587 -8.7006 -8.7006 -8.3746 -8.3746 -8.2696 -8.2696 -8.0484 -8.0484 -7.7943 -7.7943 -7.6736 -7.6736 -7.5421 -7.5421 -5.3588 -5.3588 -5.0617 -5.0617 -4.7947 -4.7947 -4.4353 -4.4353 -4.3813 -4.3813 -4.2798 -4.2798 -1.3752 -1.3752 -0.7695 -0.7695 -0.6907 -0.6907 -0.6411 -0.6411 -0.5048 -0.5048 -0.3064 -0.3064 -0.1164 -0.1164 0.5309 0.5309 4.3049 4.3049 6.4780 6.4780 6.6101 6.6101 8.1106 8.1106 8.3348 8.3348 9.1465 9.1465 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 = 0.2500-0.1955-0.5640 ( 6289 PWs) bands (ev): -20.3502 -20.3502 -20.3152 -20.3152 -19.0408 -19.0408 -19.0066 -19.0066 -18.0644 -18.0644 -18.0230 -18.0230 -12.8024 -12.8024 -9.7435 -9.7435 -8.6172 -8.6172 -8.3376 -8.3376 -8.2672 -8.2672 -8.0420 -8.0420 -7.7976 -7.7976 -7.7035 -7.7035 -7.5447 -7.5447 -5.3354 -5.3354 -5.0967 -5.0967 -4.6848 -4.6848 -4.4669 -4.4669 -4.3526 -4.3526 -4.2349 -4.2349 -1.4054 -1.4054 -0.8123 -0.8123 -0.6999 -0.6999 -0.5819 -0.5819 -0.4894 -0.4894 -0.3209 -0.3209 -0.1119 -0.1119 0.5242 0.5242 4.1243 4.1243 6.4403 6.4403 6.6184 6.6184 7.6859 7.6859 7.9809 7.9809 9.1645 9.1646 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 = 0.2500-0.1955-0.2820 ( 6304 PWs) bands (ev): -20.3768 -20.3768 -20.3155 -20.3155 -19.0644 -19.0644 -19.0148 -19.0148 -18.0581 -18.0581 -18.0131 -18.0131 -12.8203 -12.8203 -9.7124 -9.7124 -8.4229 -8.4229 -8.3241 -8.3241 -8.2115 -8.2115 -8.0183 -8.0183 -7.8240 -7.8240 -7.7523 -7.7523 -7.5617 -7.5617 -5.2925 -5.2925 -5.1673 -5.1673 -4.5778 -4.5778 -4.3770 -4.3770 -4.3006 -4.3006 -4.1555 -4.1555 -1.4615 -1.4615 -0.9326 -0.9326 -0.6767 -0.6767 -0.5035 -0.5035 -0.4602 -0.4602 -0.3605 -0.3605 -0.0942 -0.0942 0.5067 0.5067 3.7605 3.7605 6.3783 6.3783 6.6325 6.6325 6.8793 6.8793 7.9176 7.9176 8.8535 8.8535 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 =-0.5000-0.1242 0.1401 ( 6320 PWs) bands (ev): -20.3592 -20.3592 -20.3476 -20.3476 -19.0675 -19.0675 -19.0277 -19.0277 -18.0419 -18.0419 -18.0202 -18.0202 -12.8264 -12.8264 -9.6913 -9.6913 -8.4181 -8.4181 -8.2872 -8.2872 -8.2320 -8.2320 -7.9877 -7.9877 -7.7639 -7.7639 -7.7380 -7.7380 -7.5758 -7.5758 -5.3390 -5.3390 -5.1390 -5.1390 -4.4967 -4.4967 -4.4079 -4.4079 -4.2204 -4.2204 -4.1265 -4.1265 -1.4774 -1.4774 -1.0229 -1.0229 -0.7269 -0.7269 -0.6385 -0.6385 -0.4665 -0.4665 -0.2023 -0.2023 -0.0810 -0.0810 0.5884 0.5884 3.7138 3.7138 6.2206 6.2206 6.3644 6.3644 7.0681 7.0681 7.1313 7.1313 9.0021 9.0022 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 =-0.5000-0.1242 0.4221 ( 6310 PWs) bands (ev): -20.3553 -20.3553 -20.3378 -20.3378 -19.0531 -19.0531 -19.0268 -19.0268 -18.0428 -18.0428 -18.0272 -18.0272 -12.8164 -12.8164 -9.7370 -9.7370 -8.3966 -8.3966 -8.3011 -8.3011 -8.2438 -8.2438 -8.0310 -8.0310 -7.7802 -7.7802 -7.7527 -7.7527 -7.5843 -7.5843 -5.3089 -5.3089 -5.1406 -5.1406 -4.5353 -4.5353 -4.4025 -4.4025 -4.3619 -4.3619 -4.1190 -4.1190 -1.4527 -1.4527 -0.9505 -0.9505 -0.7315 -0.7315 -0.6344 -0.6344 -0.5051 -0.5051 -0.2147 -0.2147 -0.0794 -0.0794 0.5883 0.5883 3.8827 3.8827 6.2571 6.2571 6.4292 6.4292 7.0195 7.0195 7.6621 7.6621 8.9950 8.9950 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 =-0.5000-0.1242 0.7040 ( 6301 PWs) bands (ev): -20.3440 -20.3440 -20.3215 -20.3215 -19.0306 -19.0306 -19.0177 -19.0177 -18.0447 -18.0447 -18.0419 -18.0419 -12.7960 -12.7960 -9.8261 -9.8261 -8.3955 -8.3955 -8.3158 -8.3158 -8.2555 -8.2555 -8.0750 -8.0750 -7.8924 -7.8924 -7.7409 -7.7409 -7.5809 -7.5809 -5.2485 -5.2485 -5.1520 -5.1520 -4.7094 -4.7094 -4.5212 -4.5212 -4.3101 -4.3101 -4.1816 -4.1816 -1.4055 -1.4055 -0.8979 -0.8979 -0.7255 -0.7255 -0.6217 -0.6217 -0.5245 -0.5245 -0.2568 -0.2568 -0.0789 -0.0789 0.5852 0.5852 4.2279 4.2279 6.3828 6.3828 6.5141 6.5141 7.4420 7.4420 8.2965 8.2965 9.1373 9.1373 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 =-0.5000-0.1242-0.7059 ( 6314 PWs) bands (ev): -20.3374 -20.3374 -20.3142 -20.3142 -19.0283 -19.0283 -19.0038 -19.0038 -18.0499 -18.0499 -18.0456 -18.0456 -12.7856 -12.7856 -9.8696 -9.8696 -8.4160 -8.4160 -8.3429 -8.3429 -8.2217 -8.2217 -8.0631 -8.0631 -7.9819 -7.9819 -7.7352 -7.7352 -7.5752 -7.5752 -5.2173 -5.2173 -5.1612 -5.1612 -4.8126 -4.8126 -4.5458 -4.5458 -4.2929 -4.2929 -4.2120 -4.2120 -1.3865 -1.3865 -0.8839 -0.8839 -0.7461 -0.7461 -0.6232 -0.6232 -0.4896 -0.4896 -0.2840 -0.2840 -0.0816 -0.0816 0.5819 0.5819 4.3992 4.3992 6.4575 6.4575 6.5230 6.5230 7.9239 7.9239 8.5445 8.5445 8.9236 8.9236 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.1334 0.3520 ( 6300 PWs) bands (ev): -20.3500 -20.3500 -20.3355 -20.3355 -19.0926 -19.0926 -19.0110 -19.0110 -18.0525 -18.0525 -17.9993 -17.9993 -12.8153 -12.8153 -9.7560 -9.7560 -8.3382 -8.3382 -8.2922 -8.2922 -8.2131 -8.2131 -8.0097 -8.0097 -7.9239 -7.9239 -7.7364 -7.7364 -7.5906 -7.5906 -5.2531 -5.2531 -5.1309 -5.1309 -4.6173 -4.6173 -4.3523 -4.3523 -4.2993 -4.2993 -4.1597 -4.1597 -1.5050 -1.5050 -0.9240 -0.9240 -0.6808 -0.6808 -0.5996 -0.5996 -0.5136 -0.5136 -0.2972 -0.2972 -0.0487 -0.0487 0.5342 0.5342 3.8444 3.8444 6.3442 6.3442 6.6002 6.6002 7.0545 7.0545 7.5523 7.5523 8.6516 8.6516 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.1334 0.6340 ( 6297 PWs) bands (ev): -20.3375 -20.3375 -20.3249 -20.3249 -19.0536 -19.0536 -19.0036 -19.0036 -18.0684 -18.0684 -18.0117 -18.0117 -12.7981 -12.7981 -9.8114 -9.8114 -8.4056 -8.4056 -8.3241 -8.3241 -8.2651 -8.2651 -8.0356 -8.0356 -7.9628 -7.9628 -7.7096 -7.7096 -7.5757 -7.5757 -5.3025 -5.3025 -5.0991 -5.0991 -4.6608 -4.6608 -4.5397 -4.5397 -4.3004 -4.3004 -4.1925 -4.1925 -1.4426 -1.4426 -0.8240 -0.8240 -0.7113 -0.7113 -0.6469 -0.6469 -0.5383 -0.5383 -0.2945 -0.2945 -0.0517 -0.0517 0.5526 0.5526 4.1949 4.1949 6.4428 6.4428 6.6022 6.6022 7.3342 7.3342 8.1787 8.1787 9.0202 9.0203 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.1334-0.7759 ( 6294 PWs) bands (ev): -20.3330 -20.3330 -20.3143 -20.3143 -19.0451 -19.0451 -19.0008 -19.0008 -18.0743 -18.0743 -18.0104 -18.0104 -12.7922 -12.7922 -9.8119 -9.8119 -8.5187 -8.5187 -8.3768 -8.3768 -8.3144 -8.3144 -8.0194 -8.0194 -7.8921 -7.8921 -7.6973 -7.6973 -7.5631 -7.5631 -5.3216 -5.3216 -5.0594 -5.0594 -4.7623 -4.7623 -4.5384 -4.5384 -4.3430 -4.3430 -4.2202 -4.2202 -1.4226 -1.4226 -0.8176 -0.8176 -0.7540 -0.7540 -0.6427 -0.6427 -0.5471 -0.5471 -0.2308 -0.2308 -0.0586 -0.0586 0.5599 0.5599 4.3532 4.3532 6.5116 6.5116 6.5707 6.5707 7.9099 7.9099 8.3030 8.3030 9.0720 9.0720 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.1334-0.4939 ( 6302 PWs) bands (ev): -20.3407 -20.3407 -20.3146 -20.3146 -19.0728 -19.0728 -19.0095 -19.0095 -18.0593 -18.0593 -18.0002 -18.0002 -12.8036 -12.8036 -9.7545 -9.7545 -8.5625 -8.5625 -8.3664 -8.3664 -8.3105 -8.3105 -8.0055 -8.0055 -7.8045 -7.8045 -7.7100 -7.7100 -7.5601 -7.5601 -5.2936 -5.2936 -5.0437 -5.0437 -4.6884 -4.6884 -4.4926 -4.4926 -4.4208 -4.4208 -4.1916 -4.1916 -1.4730 -1.4730 -0.8653 -0.8653 -0.7399 -0.7399 -0.5985 -0.5985 -0.5472 -0.5472 -0.1817 -0.1817 -0.0626 -0.0626 0.5507 0.5507 4.1674 4.1674 6.4640 6.4640 6.5527 6.5527 7.7713 7.7713 8.1402 8.1402 8.8093 8.8093 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.1334-0.2120 ( 6318 PWs) bands (ev): -20.3540 -20.3540 -20.3244 -20.3244 -19.1102 -19.1102 -19.0171 -19.0171 -18.0505 -18.0505 -17.9820 -17.9820 -12.8205 -12.8205 -9.6985 -9.6985 -8.5180 -8.5180 -8.3448 -8.3448 -8.2308 -8.2308 -7.9730 -7.9730 -7.7696 -7.7696 -7.7410 -7.7410 -7.5684 -7.5684 -5.2667 -5.2667 -5.0603 -5.0603 -4.5496 -4.5496 -4.4521 -4.4521 -4.3927 -4.3927 -4.1273 -4.1273 -1.5134 -1.5134 -0.9483 -0.9483 -0.7257 -0.7257 -0.6128 -0.6128 -0.4842 -0.4842 -0.1912 -0.1912 -0.0617 -0.0617 0.5374 0.5374 3.8177 3.8177 6.3729 6.3729 6.5048 6.5048 7.2580 7.2580 7.8167 7.8167 8.4520 8.4520 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 =-0.5000-0.6394 0.2801 ( 6322 PWs) bands (ev): -20.3562 -20.3562 -20.3237 -20.3237 -19.1580 -19.1580 -19.0210 -19.0210 -18.0443 -18.0443 -17.9527 -17.9527 -12.8262 -12.8262 -9.7120 -9.7120 -8.3890 -8.3890 -8.2926 -8.2926 -8.1990 -8.1990 -7.9481 -7.9481 -7.8992 -7.8992 -7.7539 -7.7539 -7.5764 -7.5764 -5.1617 -5.1617 -5.0475 -5.0475 -4.7027 -4.7027 -4.3078 -4.3078 -4.2397 -4.2397 -4.1690 -4.1690 -1.5789 -1.5789 -0.9998 -0.9998 -0.6482 -0.6482 -0.5141 -0.5141 -0.4404 -0.4404 -0.4315 -0.4315 0.0429 0.0429 0.4407 0.4407 3.6052 3.6052 6.4351 6.4351 6.6753 6.6753 7.2626 7.2626 7.6439 7.6439 7.7634 7.7634 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 =-0.5000-0.6394 0.5621 ( 6298 PWs) bands (ev): -20.3493 -20.3493 -20.3214 -20.3214 -19.1346 -19.1346 -19.0161 -19.0161 -18.0488 -18.0488 -17.9659 -17.9659 -12.8195 -12.8195 -9.7208 -9.7208 -8.4168 -8.4168 -8.3644 -8.3644 -8.2427 -8.2427 -7.9286 -7.9286 -7.9025 -7.9025 -7.7320 -7.7320 -7.5688 -7.5688 -5.2188 -5.2188 -5.0309 -5.0309 -4.6577 -4.6577 -4.3909 -4.3909 -4.3325 -4.3325 -4.1630 -4.1630 -1.5642 -1.5642 -0.9228 -0.9228 -0.6853 -0.6853 -0.5204 -0.5204 -0.4783 -0.4783 -0.3898 -0.3898 0.0485 0.0485 0.4576 0.4576 3.7815 3.7815 6.4777 6.4777 6.6517 6.6517 7.4263 7.4263 7.7058 7.7058 8.0283 8.0283 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 =-0.5000-0.6394 0.8441 ( 6289 PWs) bands (ev): -20.3352 -20.3352 -20.3170 -20.3170 -19.0849 -19.0849 -19.0062 -19.0062 -18.0670 -18.0670 -17.9862 -17.9862 -12.8057 -12.8057 -9.7373 -9.7373 -8.5900 -8.5900 -8.3402 -8.3402 -8.3394 -8.3394 -7.9627 -7.9627 -7.8638 -7.8638 -7.6966 -7.6966 -7.5531 -7.5531 -5.3227 -5.3227 -5.0151 -5.0151 -4.6008 -4.6008 -4.5683 -4.5683 -4.3910 -4.3910 -4.2034 -4.2034 -1.5053 -1.5053 -0.8046 -0.8046 -0.7407 -0.7407 -0.6004 -0.6004 -0.5202 -0.5202 -0.3295 -0.3295 0.0563 0.0563 0.4956 0.4956 4.1355 4.1355 6.5665 6.5665 6.6002 6.6002 7.6009 7.6009 8.1098 8.1098 8.6884 8.6884 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 =-0.5000-0.6394-0.5658 ( 6292 PWs) bands (ev): -20.3278 -20.3278 -20.3151 -20.3151 -19.0584 -19.0584 -19.0013 -19.0013 -18.0817 -18.0817 -17.9923 -17.9923 -12.7987 -12.7987 -9.7447 -9.7447 -8.6683 -8.6683 -8.3908 -8.3908 -8.3241 -8.3241 -7.9734 -7.9734 -7.8566 -7.8566 -7.6807 -7.6807 -7.5445 -7.5445 -5.3780 -5.3780 -5.0087 -5.0087 -4.6849 -4.6849 -4.5106 -4.5106 -4.4376 -4.4376 -4.2263 -4.2263 -1.4540 -1.4540 -0.7620 -0.7620 -0.7503 -0.7503 -0.6999 -0.6999 -0.5193 -0.5193 -0.3039 -0.3039 0.0586 0.0586 0.5165 0.5165 4.3082 4.3082 6.5716 6.5716 6.6147 6.6147 7.9616 7.9616 8.0573 8.0573 9.2441 9.2441 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 1.9352 ev ! total energy = -229.58128391 Ry Harris-Foulkes estimate = -229.58128391 Ry estimated scf accuracy < 6.7E-09 Ry The total energy is the sum of the following terms: one-electron contribution = -148.78489065 Ry hartree contribution = 96.38406578 Ry xc contribution = -66.11631860 Ry ewald contribution = -111.06414043 Ry smearing contrib. (-TS) = 0.00000000 Ry convergence has been achieved in 12 iterations Writing output data file H4C2NO2.save init_run : 3.39s CPU 3.60s WALL ( 1 calls) electrons : 117.06s CPU 122.01s WALL ( 1 calls) Called by init_run: wfcinit : 3.04s CPU 3.14s WALL ( 1 calls) potinit : 0.10s CPU 0.10s WALL ( 1 calls) Called by electrons: c_bands : 103.71s CPU 108.27s WALL ( 12 calls) sum_band : 12.82s CPU 12.99s WALL ( 12 calls) v_of_rho : 0.10s CPU 0.10s WALL ( 13 calls) v_h : 0.00s CPU 0.01s WALL ( 13 calls) v_xc : 0.09s CPU 0.09s WALL ( 13 calls) newd : 0.32s CPU 0.33s WALL ( 13 calls) mix_rho : 0.06s CPU 0.07s WALL ( 12 calls) Called by c_bands: init_us_2 : 0.34s CPU 0.39s WALL ( 1300 calls) cegterg : 101.42s CPU 102.61s WALL ( 624 calls) Called by sum_band: sum_band:bec : 0.57s CPU 0.57s WALL ( 624 calls) addusdens : 0.32s CPU 0.31s WALL ( 12 calls) Called by *egterg: h_psi : 59.67s CPU 60.67s WALL ( 2945 calls) s_psi : 2.69s CPU 2.84s WALL ( 2945 calls) g_psi : 0.20s CPU 0.18s WALL ( 2269 calls) cdiaghg : 27.76s CPU 27.93s WALL ( 2893 calls) cegterg:over : 4.62s CPU 4.65s WALL ( 2269 calls) cegterg:upda : 4.07s CPU 4.15s WALL ( 2269 calls) cegterg:last : 1.24s CPU 1.19s WALL ( 624 calls) cdiaghg:chol : 1.68s CPU 1.64s WALL ( 2893 calls) cdiaghg:inve : 1.10s CPU 1.09s WALL ( 2893 calls) cdiaghg:para : 2.16s CPU 1.92s WALL ( 5786 calls) Called by h_psi: h_psi:vloc : 51.80s CPU 52.56s WALL ( 2945 calls) h_psi:vnl : 7.61s CPU 7.77s WALL ( 2945 calls) add_vuspsi : 3.12s CPU 3.30s WALL ( 2945 calls) General routines calbec : 5.88s CPU 5.90s WALL ( 3569 calls) fft : 0.19s CPU 0.20s WALL ( 387 calls) ffts : 0.02s CPU 0.02s WALL ( 100 calls) fftw : 55.42s CPU 56.46s WALL ( 593752 calls) interpolate : 0.06s CPU 0.07s WALL ( 100 calls) Parallel routines fft_scatter : 21.34s CPU 21.67s WALL ( 594239 calls) PWSCF : 2m 5.33s CPU 2m13.39s WALL This run was terminated on: 16:13:26 5Jan2017 =------------------------------------------------------------------------------= JOB DONE. =------------------------------------------------------------------------------=