Program PWSCF v.5.3.0 (svn rev. 11974) starts on 5Jan2017 at 16:17:20 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 81 46 13 3607 1565 239 Max 82 47 14 3610 1580 242 Sum 2921 1681 485 129903 56653 8627 bravais-lattice index = 14 lattice parameter (alat) = 9.7132 a.u. unit-cell volume = 1300.8437 (a.u.)^3 number of atoms/cell = 20 number of atomic types = 3 number of electrons = 84.00 number of Kohn-Sham states= 100 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)= 9.713192 celldm(2)= 1.190272 celldm(3)= 1.192607 celldm(4)= 0.004538 celldm(5)= 0.000000 celldm(6)= 0.000000 crystal axes: (cart. coord. in units of alat) a(1) = ( 1.000000 0.000000 0.000000 ) a(2) = ( 0.000000 1.190272 0.000000 ) a(3) = ( 0.000000 0.005412 1.192595 ) reciprocal axes: (cart. coord. in units 2 pi/alat) b(1) = ( 1.000000 -0.000000 -0.000000 ) b(2) = ( 0.000000 0.840144 -0.003812 ) b(3) = ( 0.000000 0.000000 0.838508 ) 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 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) 4 Sym. Ops., with inversion, found ( 2 have fractional translation) 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 = 2 180 deg rotation - cart. axis [1,0,0] cryst. s( 2) = ( 1 0 0 ) f =( -0.5000000 ) ( 0 -1 0 ) ( 0.0000000 ) ( 0 0 -1 ) ( 0.0000000 ) cart. s( 2) = ( 1.0000000 -0.0000000 -0.0000000 ) f =( -0.5000000 ) ( 0.0000000 -1.0000000 -0.0000000 ) ( 0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) ( 0.0000000 ) isym = 3 inversion cryst. s( 3) = ( -1 0 0 ) ( 0 -1 0 ) ( 0 0 -1 ) cart. s( 3) = ( -1.0000000 0.0000000 0.0000000 ) ( 0.0000000 -1.0000000 -0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) isym = 4 inv. 180 deg rotation - cart. axis [1,0,0] cryst. s( 4) = ( -1 0 0 ) f =( 0.5000000 ) ( 0 1 0 ) ( 0.0000000 ) ( 0 0 1 ) ( 0.0000000 ) cart. s( 4) = ( -1.0000000 0.0000000 0.0000000 ) f =( 0.5000000 ) ( 0.0000000 1.0000000 0.0000000 ) ( 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) ( 0.0000000 ) double point group C_2h (2/m) there are 8 classes and 4 irreducible representations the character table: E -E C2 -C2 i -i s_h -s_h G_3+ 1.00 -1.00 0.00 0.00 1.00 -1.00 0.00 0.00 G_4+ 1.00 -1.00 0.00 0.00 1.00 -1.00 0.00 0.00 G_3- 1.00 -1.00 0.00 0.00 -1.00 1.00 0.00 0.00 G_4- 1.00 -1.00 0.00 0.00 -1.00 1.00 0.00 0.00 imaginary part E -E C2 -C2 i -i s_h -s_h G_3+ 0.00 0.00 1.00 -1.00 0.00 0.00 1.00 -1.00 G_4+ 0.00 0.00 -1.00 1.00 0.00 0.00 -1.00 1.00 G_3- 0.00 0.00 1.00 -1.00 0.00 0.00 -1.00 1.00 G_4- 0.00 0.00 -1.00 1.00 0.00 0.00 1.00 -1.00 the symmetry operations in each class and the name of the first element: E 1 identity -E -1 identity E C2 2 180 deg rotation - cart. axis [1,0,0] -C2 -2 180 deg rotation - cart. axis [1,0,0] E i 3 inversion -i -3 inversion E s_h 4 inv. 180 deg rotation - cart. axis [1,0,0] -s_h -4 inv. 180 deg rotation - cart. axis [1,0,0] E Cartesian axes number of k points= 30 Fermi-Dirac smearing, width (Ry)= 0.0010 cart. coord. in units 2pi/alat k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0125000 k( 2) = ( 0.0000000 0.0000000 0.2096270), wk = 0.0250000 k( 3) = ( 0.0000000 0.0000000 -0.4192539), wk = 0.0125000 k( 4) = ( 0.0000000 0.2100360 -0.0009531), wk = 0.0250000 k( 5) = ( 0.0000000 0.2100360 0.2086738), wk = 0.0250000 k( 6) = ( 0.0000000 0.2100360 -0.4202070), wk = 0.0250000 k( 7) = ( 0.0000000 0.2100360 -0.2105801), wk = 0.0250000 k( 8) = ( 0.0000000 -0.4200719 0.0019062), wk = 0.0125000 k( 9) = ( 0.0000000 -0.4200719 0.2115332), wk = 0.0250000 k( 10) = ( 0.0000000 -0.4200719 -0.4173477), wk = 0.0125000 k( 11) = ( 0.2000000 -0.0000000 -0.0000000), wk = 0.0250000 k( 12) = ( 0.2000000 -0.0000000 0.2096270), wk = 0.0500000 k( 13) = ( 0.2000000 -0.0000000 -0.4192539), wk = 0.0250000 k( 14) = ( 0.2000000 0.2100360 -0.0009531), wk = 0.0500000 k( 15) = ( 0.2000000 0.2100360 0.2086738), wk = 0.0500000 k( 16) = ( 0.2000000 0.2100360 -0.4202070), wk = 0.0500000 k( 17) = ( 0.2000000 0.2100360 -0.2105801), wk = 0.0500000 k( 18) = ( 0.2000000 -0.4200719 0.0019062), wk = 0.0250000 k( 19) = ( 0.2000000 -0.4200719 0.2115332), wk = 0.0500000 k( 20) = ( 0.2000000 -0.4200719 -0.4173477), wk = 0.0250000 k( 21) = ( 0.4000000 -0.0000000 -0.0000000), wk = 0.0250000 k( 22) = ( 0.4000000 -0.0000000 0.2096270), wk = 0.0500000 k( 23) = ( 0.4000000 -0.0000000 -0.4192539), wk = 0.0250000 k( 24) = ( 0.4000000 0.2100360 -0.0009531), wk = 0.0500000 k( 25) = ( 0.4000000 0.2100360 0.2086738), wk = 0.0500000 k( 26) = ( 0.4000000 0.2100360 -0.4202070), wk = 0.0500000 k( 27) = ( 0.4000000 0.2100360 -0.2105801), wk = 0.0500000 k( 28) = ( 0.4000000 -0.4200719 0.0019062), wk = 0.0250000 k( 29) = ( 0.4000000 -0.4200719 0.2115332), wk = 0.0500000 k( 30) = ( 0.4000000 -0.4200719 -0.4173477), wk = 0.0250000 cryst. coord. k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0125000 k( 2) = ( 0.0000000 0.0000000 0.2500000), wk = 0.0250000 k( 3) = ( 0.0000000 0.0000000 -0.5000000), wk = 0.0125000 k( 4) = ( 0.0000000 0.2500000 -0.0000000), wk = 0.0250000 k( 5) = ( 0.0000000 0.2500000 0.2500000), wk = 0.0250000 k( 6) = ( 0.0000000 0.2500000 -0.5000000), wk = 0.0250000 k( 7) = ( 0.0000000 0.2500000 -0.2500000), wk = 0.0250000 k( 8) = ( 0.0000000 -0.5000000 0.0000000), wk = 0.0125000 k( 9) = ( 0.0000000 -0.5000000 0.2500000), wk = 0.0250000 k( 10) = ( 0.0000000 -0.5000000 -0.5000000), wk = 0.0125000 k( 11) = ( 0.2000000 0.0000000 -0.0000000), wk = 0.0250000 k( 12) = ( 0.2000000 0.0000000 0.2500000), wk = 0.0500000 k( 13) = ( 0.2000000 0.0000000 -0.5000000), wk = 0.0250000 k( 14) = ( 0.2000000 0.2500000 -0.0000000), wk = 0.0500000 k( 15) = ( 0.2000000 0.2500000 0.2500000), wk = 0.0500000 k( 16) = ( 0.2000000 0.2500000 -0.5000000), wk = 0.0500000 k( 17) = ( 0.2000000 0.2500000 -0.2500000), wk = 0.0500000 k( 18) = ( 0.2000000 -0.5000000 0.0000000), wk = 0.0250000 k( 19) = ( 0.2000000 -0.5000000 0.2500000), wk = 0.0500000 k( 20) = ( 0.2000000 -0.5000000 -0.5000000), wk = 0.0250000 k( 21) = ( 0.4000000 0.0000000 -0.0000000), wk = 0.0250000 k( 22) = ( 0.4000000 0.0000000 0.2500000), wk = 0.0500000 k( 23) = ( 0.4000000 0.0000000 -0.5000000), wk = 0.0250000 k( 24) = ( 0.4000000 0.2500000 0.0000000), wk = 0.0500000 k( 25) = ( 0.4000000 0.2500000 0.2500000), wk = 0.0500000 k( 26) = ( 0.4000000 0.2500000 -0.5000000), wk = 0.0500000 k( 27) = ( 0.4000000 0.2500000 -0.2500000), wk = 0.0500000 k( 28) = ( 0.4000000 -0.5000000 -0.0000000), wk = 0.0250000 k( 29) = ( 0.4000000 -0.5000000 0.2500000), wk = 0.0500000 k( 30) = ( 0.4000000 -0.5000000 -0.5000000), wk = 0.0250000 Dense grid: 129903 G-vectors FFT dimensions: ( 60, 72, 72) Smooth grid: 56653 G-vectors FFT dimensions: ( 45, 54, 54) Largest allocated arrays est. size (Mb) dimensions Kohn-Sham Wavefunctions 0.61 Mb ( 402, 100) NL pseudopotentials 0.71 Mb ( 201, 232) Each V/rho on FFT grid 0.13 Mb ( 8640) Each G-vector array 0.03 Mb ( 3608) G-vector shells 0.03 Mb ( 3458) Largest temporary arrays est. size (Mb) dimensions Auxiliary wavefunctions 2.45 Mb ( 402, 400) Each subspace H/S matrix 0.15 Mb ( 100, 100) Each matrix 0.71 Mb ( 232, 2, 100) Arrays for rho mixing 1.05 Mb ( 8640, 8) Check: negative/imaginary core charge= -0.000009 0.000000 Initial potential from superposition of free atoms starting charge 83.99962, renormalised to 84.00000 Starting wfc are 136 randomized atomic wfcs total cpu time spent up to now is 5.1 secs per-process dynamical memory: 36.6 Mb Self-consistent Calculation iteration # 1 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.00E-02, avg # of iterations = 4.8 total cpu time spent up to now is 19.3 secs total energy = -362.49150556 Ry Harris-Foulkes estimate = -363.66355999 Ry estimated scf accuracy < 1.85253725 Ry iteration # 2 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.21E-03, avg # of iterations = 3.4 total cpu time spent up to now is 31.9 secs total energy = -362.63088865 Ry Harris-Foulkes estimate = -363.44882144 Ry estimated scf accuracy < 1.58007898 Ry iteration # 3 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.88E-03, avg # of iterations = 3.1 total cpu time spent up to now is 40.2 secs total energy = -362.96159314 Ry Harris-Foulkes estimate = -363.04528878 Ry estimated scf accuracy < 0.15874328 Ry iteration # 4 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.89E-04, avg # of iterations = 3.5 total cpu time spent up to now is 54.1 secs total energy = -363.07065267 Ry Harris-Foulkes estimate = -363.11239196 Ry estimated scf accuracy < 0.10910390 Ry iteration # 5 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.30E-04, avg # of iterations = 2.3 total cpu time spent up to now is 61.6 secs total energy = -363.07705089 Ry Harris-Foulkes estimate = -363.08517254 Ry estimated scf accuracy < 0.02198181 Ry iteration # 6 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.62E-05, avg # of iterations = 3.9 total cpu time spent up to now is 73.8 secs total energy = -363.08566133 Ry Harris-Foulkes estimate = -363.08705329 Ry estimated scf accuracy < 0.00419608 Ry iteration # 7 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 5.00E-06, avg # of iterations = 2.0 total cpu time spent up to now is 81.0 secs total energy = -363.08552525 Ry Harris-Foulkes estimate = -363.08600138 Ry estimated scf accuracy < 0.00117089 Ry iteration # 8 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.39E-06, avg # of iterations = 3.1 total cpu time spent up to now is 93.2 secs total energy = -363.08601748 Ry Harris-Foulkes estimate = -363.08622824 Ry estimated scf accuracy < 0.00061705 Ry iteration # 9 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 7.35E-07, avg # of iterations = 1.0 total cpu time spent up to now is 99.9 secs total energy = -363.08603199 Ry Harris-Foulkes estimate = -363.08606003 Ry estimated scf accuracy < 0.00011418 Ry iteration # 10 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.36E-07, avg # of iterations = 3.1 total cpu time spent up to now is 111.3 secs total energy = -363.08608696 Ry Harris-Foulkes estimate = -363.08608687 Ry estimated scf accuracy < 0.00000503 Ry iteration # 11 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 5.99E-09, avg # of iterations = 3.1 total cpu time spent up to now is 119.5 secs total energy = -363.08608574 Ry Harris-Foulkes estimate = -363.08608786 Ry estimated scf accuracy < 0.00000791 Ry iteration # 12 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 5.99E-09, avg # of iterations = 1.0 total cpu time spent up to now is 126.1 secs total energy = -363.08608515 Ry Harris-Foulkes estimate = -363.08608610 Ry estimated scf accuracy < 0.00000236 Ry iteration # 13 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.81E-09, avg # of iterations = 3.0 total cpu time spent up to now is 135.7 secs total energy = -363.08608586 Ry Harris-Foulkes estimate = -363.08608591 Ry estimated scf accuracy < 0.00000013 Ry iteration # 14 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.50E-10, avg # of iterations = 3.1 total cpu time spent up to now is 145.6 secs total energy = -363.08608589 Ry Harris-Foulkes estimate = -363.08608589 Ry estimated scf accuracy < 0.00000001 Ry iteration # 15 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.30E-11, avg # of iterations = 3.9 total cpu time spent up to now is 156.7 secs End of self-consistent calculation k = 0.0000 0.0000 0.0000 ( 7115 PWs) bands (ev): -19.8237 -19.8237 -19.4814 -19.4814 -19.1233 -19.1233 -19.0841 -19.0841 -18.5673 -18.5673 -18.3957 -18.3957 -18.3068 -18.3068 -18.2420 -18.2420 -14.1998 -14.1998 -14.1367 -14.1367 -8.0973 -8.0973 -7.8987 -7.8987 -7.7305 -7.7305 -7.7063 -7.7063 -6.6120 -6.6120 -6.3965 -6.3965 -6.2119 -6.2119 -6.1351 -6.1351 -4.5620 -4.5620 -4.4607 -4.4607 -4.0012 -4.0012 -3.1707 -3.1707 -3.0341 -3.0341 -3.0135 -3.0135 -2.7581 -2.7581 -2.7401 -2.7401 -2.1586 -2.1586 -2.1250 -2.1250 -2.1158 -2.1158 -2.0858 -2.0858 -1.6843 -1.6843 -1.2418 -1.2418 -1.1273 -1.1273 -0.9222 -0.9222 -0.5250 -0.5250 -0.4601 -0.4601 0.3979 0.3979 0.4505 0.4505 1.4208 1.4208 1.7033 1.7033 1.7910 1.7910 1.9160 1.9160 5.6536 5.6536 5.6827 5.6827 6.3650 6.3650 6.3978 6.3978 7.3293 7.3293 10.1277 10.1277 10.6124 10.6124 10.6659 10.6659 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.0000 0.2096 ( 7091 PWs) bands (ev): -19.7605 -19.7605 -19.4779 -19.4779 -19.2119 -19.2119 -19.0739 -19.0739 -18.5702 -18.5702 -18.4746 -18.4746 -18.2469 -18.2469 -18.2333 -18.2333 -14.1515 -14.1515 -14.1063 -14.1063 -8.2554 -8.2554 -8.1828 -8.1828 -7.7981 -7.7981 -7.7389 -7.7389 -6.4659 -6.4659 -6.3810 -6.3810 -5.8036 -5.8036 -5.6269 -5.6269 -4.4956 -4.4956 -4.4191 -4.4191 -4.1927 -4.1927 -3.4782 -3.4782 -3.4166 -3.4166 -3.2219 -3.2219 -2.8653 -2.8653 -2.7335 -2.7335 -2.1162 -2.1162 -2.0540 -2.0540 -1.9072 -1.9072 -1.8980 -1.8980 -1.4792 -1.4792 -1.4693 -1.4693 -1.1966 -1.1966 -0.8778 -0.8778 -0.8175 -0.8175 -0.7898 -0.7898 0.4442 0.4442 0.5000 0.5000 1.7558 1.7558 1.8944 1.8944 1.9454 1.9454 1.9725 1.9725 5.6575 5.6575 5.7782 5.7782 6.1948 6.1948 6.2924 6.2924 7.7603 7.7603 10.2512 10.2514 10.6507 10.6507 10.7273 10.7273 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.0000-0.4193 ( 7100 PWs) bands (ev): -19.6404 -19.6404 -19.5480 -19.5480 -19.2462 -19.2462 -19.1029 -19.1029 -18.5640 -18.5640 -18.5297 -18.5297 -18.2466 -18.2466 -18.1962 -18.1962 -14.0910 -14.0910 -14.0872 -14.0872 -8.4149 -8.4149 -8.3951 -8.3951 -7.8115 -7.8115 -7.7491 -7.7491 -6.4458 -6.4458 -6.3779 -6.3779 -5.1656 -5.1656 -5.0031 -5.0031 -4.4379 -4.4379 -4.3962 -4.3962 -4.0342 -4.0342 -4.0018 -4.0018 -3.9358 -3.9358 -3.8582 -3.8582 -2.7844 -2.7844 -2.7488 -2.7488 -1.9409 -1.9409 -1.8594 -1.8594 -1.7594 -1.7594 -1.6756 -1.6756 -1.6087 -1.6087 -1.5266 -1.5266 -1.3056 -1.3056 -1.2596 -1.2596 -0.9950 -0.9950 -0.8049 -0.8049 0.5113 0.5113 0.5693 0.5693 1.9705 1.9705 2.0307 2.0307 2.0517 2.0517 2.1234 2.1234 5.7204 5.7204 5.9369 5.9369 5.9998 5.9998 6.0894 6.0894 8.8478 8.8478 8.8881 8.8881 10.7022 10.7022 10.7719 10.7719 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.2100-0.0010 ( 7089 PWs) bands (ev): -19.7695 -19.7695 -19.4586 -19.4586 -19.1933 -19.1933 -19.1044 -19.1044 -18.5880 -18.5880 -18.4556 -18.4556 -18.2739 -18.2739 -18.2054 -18.2054 -14.1528 -14.1528 -14.1074 -14.1074 -8.2448 -8.2448 -8.0992 -8.0992 -7.8516 -7.8516 -7.8159 -7.8159 -6.4182 -6.4182 -6.2560 -6.2560 -5.8942 -5.8942 -5.6806 -5.6806 -4.5064 -4.5064 -4.4188 -4.4188 -4.2135 -4.2135 -3.4748 -3.4748 -3.4012 -3.4012 -3.1432 -3.1432 -2.8967 -2.8967 -2.7235 -2.7235 -2.1311 -2.1311 -2.0419 -2.0419 -1.9948 -1.9948 -1.9481 -1.9481 -1.5357 -1.5357 -1.4362 -1.4362 -1.1821 -1.1821 -0.8066 -0.8066 -0.7721 -0.7721 -0.6582 -0.6582 0.3542 0.3542 0.4076 0.4076 1.7770 1.7770 1.8963 1.8963 1.9633 1.9633 1.9735 1.9735 5.6965 5.6965 5.7483 5.7483 6.2182 6.2182 6.2655 6.2655 7.7580 7.7580 10.2665 10.2665 10.6535 10.6535 10.7240 10.7241 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.2100 0.2087 ( 7082 PWs) bands (ev): -19.7088 -19.7088 -19.4464 -19.4464 -19.2582 -19.2582 -19.0873 -19.0873 -18.6479 -18.6479 -18.5309 -18.5309 -18.2172 -18.2172 -18.1768 -18.1768 -14.1069 -14.1069 -14.0737 -14.0737 -8.3198 -8.3198 -8.1485 -8.1485 -8.1341 -8.1341 -7.9582 -7.9582 -5.9426 -5.9426 -5.8519 -5.8519 -5.8062 -5.8062 -5.5600 -5.5600 -4.5674 -4.5674 -4.3656 -4.3656 -4.2868 -4.2868 -3.5520 -3.5520 -3.4581 -3.4581 -3.3113 -3.3113 -3.1442 -3.1442 -3.0547 -3.0547 -2.5514 -2.5514 -1.9725 -1.9725 -1.7663 -1.7663 -1.7439 -1.7439 -1.5477 -1.5477 -1.2957 -1.2957 -1.0078 -1.0078 -0.9343 -0.9343 -0.8198 -0.8198 -0.8033 -0.8033 0.2735 0.2735 0.3471 0.3471 1.9643 1.9643 2.0302 2.0302 2.0606 2.0606 2.1901 2.1901 5.5504 5.5504 5.8114 5.8114 6.0388 6.0388 6.3571 6.3571 8.1589 8.1589 10.2127 10.2127 10.6881 10.6881 10.7510 10.7510 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.2100-0.4202 ( 7077 PWs) bands (ev): -19.5962 -19.5962 -19.5056 -19.5056 -19.2725 -19.2725 -19.1095 -19.1095 -18.6805 -18.6805 -18.5988 -18.5988 -18.1795 -18.1795 -18.1552 -18.1552 -14.0516 -14.0516 -14.0488 -14.0488 -8.4546 -8.4546 -8.3698 -8.3698 -8.1203 -8.1203 -8.0138 -8.0138 -5.8962 -5.8962 -5.8068 -5.8068 -5.1499 -5.1499 -4.9944 -4.9944 -4.5618 -4.5618 -4.5323 -4.5323 -3.9412 -3.9412 -3.9380 -3.9380 -3.9099 -3.9099 -3.8493 -3.8493 -3.2068 -3.2068 -3.1552 -3.1552 -2.4600 -2.4600 -2.4100 -2.4100 -1.4968 -1.4968 -1.3865 -1.3865 -1.3240 -1.3240 -1.2633 -1.2633 -1.2232 -1.2232 -1.1043 -1.1043 -0.9334 -0.9334 -0.8003 -0.8003 0.2633 0.2633 0.3591 0.3591 2.0388 2.0388 2.0943 2.0943 2.2881 2.2881 2.3546 2.3546 5.5108 5.5108 5.6341 5.6341 6.1700 6.1700 6.2688 6.2688 9.0880 9.0880 9.2951 9.2951 10.7246 10.7246 10.7746 10.7746 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.2100-0.2106 ( 7072 PWs) bands (ev): -19.7097 -19.7097 -19.4428 -19.4428 -19.2532 -19.2532 -19.1014 -19.1014 -18.6232 -18.6232 -18.5513 -18.5513 -18.2073 -18.2073 -18.1844 -18.1844 -14.1063 -14.1063 -14.0745 -14.0745 -8.3246 -8.3246 -8.1738 -8.1738 -8.0773 -8.0773 -7.9846 -7.9846 -5.9480 -5.9480 -5.9305 -5.9305 -5.7083 -5.7083 -5.5663 -5.5663 -4.5654 -4.5654 -4.3861 -4.3861 -4.2818 -4.2818 -3.5667 -3.5667 -3.3660 -3.3660 -3.2827 -3.2827 -3.2490 -3.2490 -3.0749 -3.0749 -2.5329 -2.5329 -1.9760 -1.9760 -1.7848 -1.7848 -1.7016 -1.7016 -1.5814 -1.5814 -1.2114 -1.2114 -1.0674 -1.0674 -0.9317 -0.9317 -0.8220 -0.8220 -0.8124 -0.8124 0.2695 0.2695 0.3572 0.3572 1.9839 1.9839 2.0098 2.0098 2.0559 2.0559 2.1894 2.1894 5.5143 5.5143 5.8912 5.8912 6.0256 6.0256 6.3281 6.3281 8.1655 8.1655 10.2008 10.2008 10.6801 10.6801 10.7596 10.7596 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000-0.4201 0.0019 ( 7104 PWs) bands (ev): -19.6922 -19.6922 -19.4568 -19.4568 -19.2500 -19.2500 -19.1403 -19.1403 -18.6025 -18.6025 -18.4991 -18.4991 -18.2557 -18.2557 -18.1762 -18.1762 -14.0949 -14.0949 -14.0882 -14.0882 -8.4045 -8.4045 -8.3078 -8.3078 -7.8622 -7.8622 -7.8440 -7.8440 -6.3898 -6.3898 -6.2415 -6.2415 -5.3166 -5.3166 -5.0461 -5.0461 -4.5031 -4.5031 -4.4311 -4.4311 -4.0465 -4.0465 -3.9846 -3.9846 -3.8898 -3.8898 -3.7129 -3.7129 -2.7995 -2.7995 -2.7313 -2.7313 -1.9210 -1.9210 -1.8542 -1.8542 -1.8140 -1.8140 -1.8117 -1.8117 -1.7652 -1.7652 -1.7420 -1.7420 -1.0319 -1.0319 -0.9356 -0.9356 -0.8965 -0.8965 -0.8158 -0.8158 0.3860 0.3860 0.4309 0.4309 1.9767 1.9767 2.0313 2.0313 2.0521 2.0521 2.1738 2.1738 5.8041 5.8041 5.9307 5.9307 5.9333 5.9333 6.0900 6.0900 8.7311 8.7311 9.0171 9.0171 10.7045 10.7045 10.7684 10.7684 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000-0.4201 0.2115 ( 7075 PWs) bands (ev): -19.6380 -19.6380 -19.4157 -19.4157 -19.3117 -19.3117 -19.1198 -19.1198 -18.6898 -18.6898 -18.5932 -18.5932 -18.1832 -18.1832 -18.1460 -18.1460 -14.0539 -14.0539 -14.0490 -14.0490 -8.4315 -8.4315 -8.3233 -8.3233 -8.1215 -8.1215 -8.0936 -8.0936 -5.8225 -5.8225 -5.6940 -5.6940 -5.3178 -5.3178 -5.0669 -5.0669 -4.6015 -4.6015 -4.5294 -4.5294 -3.9507 -3.9507 -3.9017 -3.9017 -3.8941 -3.8941 -3.7119 -3.7119 -3.2250 -3.2250 -3.2061 -3.2061 -2.4810 -2.4810 -2.3910 -2.3910 -1.6348 -1.6348 -1.5340 -1.5340 -1.3716 -1.3716 -1.2394 -1.2394 -1.0415 -1.0415 -0.9040 -0.9040 -0.8886 -0.8886 -0.8048 -0.8048 0.1983 0.1983 0.2820 0.2820 2.0426 2.0426 2.0834 2.0834 2.2898 2.2898 2.3776 2.3776 5.5434 5.5434 5.6117 5.6117 6.1844 6.1844 6.2502 6.2502 9.0382 9.0382 9.3597 9.3597 10.7232 10.7232 10.7754 10.7754 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000-0.4201-0.4173 ( 7056 PWs) bands (ev): -19.5361 -19.5361 -19.4550 -19.4550 -19.3138 -19.3138 -19.1202 -19.1202 -18.7812 -18.7812 -18.6558 -18.6558 -18.1330 -18.1330 -18.1265 -18.1265 -14.0113 -14.0113 -14.0102 -14.0102 -8.4936 -8.4936 -8.4290 -8.4290 -8.2564 -8.2564 -8.1887 -8.1887 -5.3403 -5.3403 -5.1829 -5.1829 -5.0613 -5.0613 -4.9524 -4.9524 -4.7169 -4.7169 -4.6123 -4.6123 -3.9596 -3.9596 -3.9307 -3.9307 -3.8094 -3.8094 -3.7924 -3.7924 -3.7253 -3.7253 -3.6794 -3.6794 -2.7666 -2.7666 -2.7478 -2.7478 -1.3701 -1.3701 -1.2573 -1.2573 -1.1685 -1.1685 -1.1526 -1.1526 -1.1112 -1.1112 -0.9863 -0.9863 -0.8088 -0.8088 -0.8086 -0.8086 0.0748 0.0748 0.1977 0.1977 2.1227 2.1227 2.1322 2.1322 2.4839 2.4839 2.5309 2.5309 5.3835 5.3835 5.4247 5.4247 6.2898 6.2898 6.3138 6.3138 9.7311 9.7311 9.7365 9.7365 10.5922 10.5924 10.6090 10.7513 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2000-0.0000-0.0000 ( 7069 PWs) bands (ev): -19.7918 -19.7918 -19.5147 -19.5147 -19.1174 -19.1174 -19.0855 -19.0855 -18.5511 -18.5511 -18.4123 -18.4123 -18.3028 -18.3028 -18.2503 -18.2503 -14.1932 -14.1932 -14.1421 -14.1421 -8.0843 -8.0843 -7.9235 -7.9235 -7.7302 -7.7302 -7.7106 -7.7106 -6.6004 -6.6004 -6.4259 -6.4259 -6.2179 -6.2179 -6.1594 -6.1594 -4.4459 -4.4459 -4.4231 -4.4231 -4.0505 -4.0505 -3.3886 -3.3886 -3.0187 -3.0187 -2.9840 -2.9840 -2.8154 -2.8154 -2.7950 -2.7950 -2.1557 -2.1557 -2.0346 -2.0346 -2.0237 -2.0237 -1.9679 -1.9679 -1.5975 -1.5975 -1.3150 -1.3150 -1.2120 -1.2120 -0.9486 -0.9486 -0.4986 -0.4986 -0.4237 -0.4237 0.4237 0.4237 0.4548 0.4548 1.4535 1.4535 1.6806 1.6806 1.7837 1.7837 1.8612 1.8612 5.6938 5.6938 5.7226 5.7226 6.2723 6.2723 6.3043 6.3043 7.6674 7.6674 10.0395 10.0395 10.5902 10.5902 10.6145 10.6145 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2000-0.0000 0.2096 ( 7095 PWs) bands (ev): -19.7317 -19.7317 -19.5007 -19.5007 -19.2016 -19.2016 -19.0879 -19.0879 -18.5588 -18.5588 -18.4807 -18.4807 -18.2505 -18.2505 -18.2392 -18.2392 -14.1467 -14.1467 -14.1101 -14.1101 -8.2483 -8.2483 -8.1883 -8.1883 -7.8001 -7.8001 -7.7520 -7.7520 -6.4673 -6.4673 -6.3992 -6.3992 -5.8026 -5.8026 -5.6633 -5.6633 -4.4783 -4.4783 -4.3223 -4.3223 -4.2285 -4.2285 -3.6082 -3.6082 -3.3635 -3.3635 -3.2150 -3.2150 -2.8847 -2.8847 -2.7728 -2.7728 -2.1124 -2.1124 -1.9734 -1.9734 -1.8668 -1.8668 -1.8119 -1.8119 -1.5457 -1.5457 -1.4674 -1.4674 -1.2254 -1.2254 -0.8970 -0.8970 -0.8017 -0.8017 -0.7555 -0.7555 0.4578 0.4578 0.5011 0.5011 1.7650 1.7650 1.8591 1.8591 1.9383 1.9383 1.9573 1.9573 5.6971 5.6971 5.7999 5.7999 6.1271 6.1271 6.2168 6.2168 8.0841 8.0841 10.2678 10.2678 10.5979 10.5979 10.6713 10.6713 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2000-0.0000-0.4193 ( 7096 PWs) bands (ev): -19.6213 -19.6213 -19.5408 -19.5408 -19.2479 -19.2479 -19.1261 -19.1261 -18.5583 -18.5583 -18.5301 -18.5301 -18.2463 -18.2463 -18.2051 -18.2051 -14.0902 -14.0902 -14.0871 -14.0871 -8.4110 -8.4110 -8.3952 -8.3952 -7.8130 -7.8130 -7.7628 -7.7628 -6.4506 -6.4506 -6.3957 -6.3957 -5.1661 -5.1661 -5.0392 -5.0392 -4.4506 -4.4506 -4.4172 -4.4172 -4.0989 -4.0989 -4.0645 -4.0645 -3.8030 -3.8030 -3.7501 -3.7501 -2.7970 -2.7970 -2.7785 -2.7785 -2.0028 -2.0028 -1.8052 -1.8052 -1.7769 -1.7769 -1.6880 -1.6880 -1.5459 -1.5459 -1.5164 -1.5164 -1.2373 -1.2373 -1.2329 -1.2329 -1.0102 -1.0102 -0.8536 -0.8536 0.5142 0.5142 0.5640 0.5640 1.9194 1.9194 2.0080 2.0080 2.0770 2.0770 2.1296 2.1296 5.7425 5.7425 5.9261 5.9261 5.9689 5.9689 6.0543 6.0543 9.1280 9.1280 9.1544 9.1544 10.6694 10.6694 10.7320 10.7320 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2000 0.2100-0.0010 ( 7098 PWs) bands (ev): -19.7397 -19.7397 -19.4875 -19.4875 -19.1826 -19.1826 -19.1100 -19.1100 -18.5778 -18.5778 -18.4705 -18.4705 -18.2690 -18.2690 -18.2136 -18.2136 -14.1479 -14.1479 -14.1112 -14.1112 -8.2334 -8.2334 -8.1132 -8.1132 -7.8548 -7.8548 -7.8233 -7.8233 -6.4140 -6.4140 -6.2828 -6.2828 -5.8866 -5.8866 -5.7180 -5.7180 -4.4918 -4.4918 -4.3260 -4.3260 -4.2489 -4.2489 -3.6026 -3.6026 -3.3593 -3.3593 -3.1490 -3.1490 -2.8881 -2.8881 -2.7574 -2.7574 -2.1475 -2.1475 -1.9472 -1.9472 -1.9391 -1.9391 -1.8839 -1.8839 -1.5545 -1.5545 -1.4797 -1.4797 -1.1679 -1.1679 -0.9050 -0.9050 -0.7219 -0.7219 -0.6259 -0.6259 0.3710 0.3710 0.4106 0.4106 1.7840 1.7840 1.8766 1.8766 1.9342 1.9342 1.9687 1.9687 5.7355 5.7355 5.7694 5.7694 6.1507 6.1507 6.1902 6.1902 8.0815 8.0815 10.2738 10.2738 10.5913 10.5913 10.6719 10.6719 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2000 0.2100 0.2087 ( 7076 PWs) bands (ev): -19.6820 -19.6820 -19.4678 -19.4678 -19.2431 -19.2431 -19.1038 -19.1038 -18.6363 -18.6363 -18.5409 -18.5409 -18.2176 -18.2176 -18.1840 -18.1840 -14.1033 -14.1033 -14.0764 -14.0764 -8.3056 -8.3056 -8.1608 -8.1608 -8.1265 -8.1265 -7.9789 -7.9789 -5.9447 -5.9447 -5.8718 -5.8718 -5.7950 -5.7950 -5.6003 -5.6003 -4.5946 -4.5946 -4.4874 -4.4874 -4.1038 -4.1038 -3.6158 -3.6158 -3.3906 -3.3906 -3.3177 -3.3177 -3.1670 -3.1670 -3.1070 -3.1070 -2.3824 -2.3824 -1.9035 -1.9035 -1.7943 -1.7943 -1.7281 -1.7281 -1.5405 -1.5405 -1.3830 -1.3830 -1.0891 -1.0891 -0.9247 -0.9247 -0.8208 -0.8208 -0.7676 -0.7676 0.2858 0.2858 0.3451 0.3451 1.9377 1.9377 1.9833 1.9833 2.1043 2.1043 2.1954 2.1954 5.6156 5.6156 5.8193 5.8193 6.0045 6.0045 6.2677 6.2677 8.4621 8.4621 10.3080 10.3080 10.7033 10.7033 10.7577 10.7577 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2000 0.2100-0.4202 ( 7073 PWs) bands (ev): -19.5782 -19.5782 -19.4986 -19.4986 -19.2706 -19.2706 -19.1328 -19.1328 -18.6711 -18.6711 -18.6050 -18.6050 -18.1819 -18.1819 -18.1619 -18.1619 -14.0509 -14.0509 -14.0486 -14.0486 -8.4404 -8.4404 -8.3686 -8.3686 -8.1238 -8.1238 -8.0347 -8.0347 -5.8965 -5.8965 -5.8246 -5.8246 -5.1502 -5.1502 -5.0340 -5.0340 -4.6124 -4.6124 -4.6090 -4.6090 -4.0413 -4.0413 -3.9717 -3.9717 -3.7309 -3.7309 -3.6966 -3.6966 -3.2252 -3.2252 -3.1970 -3.1970 -2.3153 -2.3153 -2.2862 -2.2862 -1.5901 -1.5901 -1.4522 -1.4522 -1.3793 -1.3793 -1.3065 -1.3065 -1.1442 -1.1442 -1.0956 -1.0956 -0.9394 -0.9394 -0.8473 -0.8473 0.2691 0.2691 0.3502 0.3502 2.0061 2.0061 2.0537 2.0537 2.3316 2.3316 2.3791 2.3791 5.5769 5.5769 5.6837 5.6837 6.1053 6.1053 6.1995 6.1995 9.3305 9.3305 9.5437 9.5437 10.6710 10.6710 10.7478 10.7478 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2000 0.2100-0.2106 ( 7071 PWs) bands (ev): -19.6827 -19.6827 -19.4655 -19.4655 -19.2378 -19.2378 -19.1149 -19.1149 -18.6168 -18.6168 -18.5581 -18.5581 -18.2094 -18.2094 -18.1902 -18.1902 -14.1028 -14.1028 -14.0771 -14.0771 -8.3088 -8.3088 -8.1757 -8.1757 -8.0868 -8.0868 -8.0002 -8.0002 -5.9482 -5.9482 -5.9319 -5.9319 -5.7205 -5.7205 -5.6084 -5.6084 -4.5870 -4.5870 -4.4720 -4.4720 -4.1395 -4.1395 -3.6294 -3.6294 -3.3345 -3.3345 -3.2879 -3.2879 -3.2387 -3.2387 -3.1041 -3.1041 -2.3673 -2.3673 -1.9235 -1.9235 -1.8503 -1.8503 -1.6857 -1.6857 -1.5540 -1.5540 -1.2996 -1.2996 -1.1049 -1.1049 -0.8929 -0.8929 -0.8644 -0.8644 -0.7904 -0.7904 0.2861 0.2861 0.3554 0.3554 1.9283 1.9283 1.9661 1.9661 2.1178 2.1178 2.2006 2.2006 5.5808 5.5808 5.8882 5.8882 6.0008 6.0008 6.2382 6.2382 8.4678 8.4678 10.3038 10.3038 10.6892 10.6892 10.7798 10.7798 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2000-0.4201 0.0019 ( 7092 PWs) bands (ev): -19.6665 -19.6665 -19.4711 -19.4711 -19.2440 -19.2440 -19.1500 -19.1500 -18.5965 -18.5965 -18.5131 -18.5131 -18.2491 -18.2491 -18.1848 -18.1848 -14.0938 -14.0938 -14.0884 -14.0884 -8.3951 -8.3951 -8.3152 -8.3152 -7.8683 -7.8683 -7.8515 -7.8515 -6.3867 -6.3867 -6.2669 -6.2669 -5.3045 -5.3045 -5.0879 -5.0879 -4.5162 -4.5162 -4.4571 -4.4571 -4.1092 -4.1092 -4.0393 -4.0393 -3.7573 -3.7573 -3.6181 -3.6181 -2.8070 -2.8070 -2.7595 -2.7595 -2.0464 -2.0464 -1.8363 -1.8363 -1.8161 -1.8161 -1.7478 -1.7478 -1.6942 -1.6942 -1.6608 -1.6608 -1.0424 -1.0424 -0.9769 -0.9769 -0.8722 -0.8722 -0.8390 -0.8390 0.3921 0.3921 0.4257 0.4257 1.9381 1.9381 1.9997 1.9997 2.0899 2.0899 2.1684 2.1684 5.8198 5.8198 5.9150 5.9150 5.9175 5.9175 6.0498 6.0498 9.0032 9.0032 9.2897 9.2897 10.6776 10.6776 10.7167 10.7167 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2000-0.4201 0.2115 ( 7077 PWs) bands (ev): -19.6145 -19.6145 -19.4330 -19.4330 -19.2929 -19.2929 -19.1374 -19.1374 -18.6817 -18.6817 -18.6034 -18.6034 -18.1838 -18.1838 -18.1529 -18.1529 -14.0530 -14.0530 -14.0490 -14.0490 -8.4144 -8.4144 -8.3195 -8.3195 -8.1374 -8.1374 -8.1074 -8.1074 -5.8189 -5.8189 -5.7155 -5.7155 -5.3088 -5.3088 -5.1086 -5.1086 -4.6626 -4.6626 -4.6119 -4.6119 -3.9971 -3.9971 -3.9133 -3.9133 -3.7218 -3.7218 -3.6390 -3.6390 -3.2534 -3.2534 -3.2086 -3.2086 -2.3527 -2.3527 -2.2638 -2.2638 -1.7033 -1.7033 -1.5267 -1.5267 -1.4125 -1.4125 -1.3196 -1.3196 -1.0202 -1.0202 -0.9619 -0.9619 -0.8558 -0.8558 -0.8436 -0.8436 0.2073 0.2073 0.2732 0.2732 2.0169 2.0169 2.0426 2.0426 2.3322 2.3322 2.3986 2.3986 5.6073 5.6073 5.6619 5.6619 6.1235 6.1235 6.1780 6.1780 9.2807 9.2807 9.6056 9.6056 10.6792 10.6792 10.7418 10.7418 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2000-0.4201-0.4173 ( 7082 PWs) bands (ev): -19.5203 -19.5203 -19.4476 -19.4476 -19.3072 -19.3072 -19.1440 -19.1440 -18.7684 -18.7684 -18.6672 -18.6672 -18.1374 -18.1374 -18.1319 -18.1319 -14.0109 -14.0109 -14.0100 -14.0100 -8.4726 -8.4726 -8.4084 -8.4084 -8.2798 -8.2798 -8.2130 -8.2130 -5.3291 -5.3291 -5.1752 -5.1752 -5.0995 -5.0995 -4.9807 -4.9807 -4.7782 -4.7782 -4.7140 -4.7140 -4.0474 -4.0474 -3.9384 -3.9384 -3.8818 -3.8818 -3.7514 -3.7514 -3.5763 -3.5763 -3.5678 -3.5678 -2.5771 -2.5771 -2.5603 -2.5603 -1.4517 -1.4517 -1.3705 -1.3705 -1.2576 -1.2576 -1.1618 -1.1618 -1.0693 -1.0693 -0.9871 -0.9871 -0.8579 -0.8579 -0.8550 -0.8550 0.0830 0.0830 0.1840 0.1840 2.0860 2.0860 2.0961 2.0961 2.5410 2.5410 2.5766 2.5766 5.4777 5.4777 5.5168 5.5168 6.2054 6.2054 6.2305 6.2305 9.8852 9.8852 9.8932 9.8932 10.7588 10.7588 10.8049 10.8049 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4000-0.0000-0.0000 ( 7069 PWs) bands (ev): -19.7073 -19.7073 -19.6015 -19.6015 -19.1040 -19.1040 -19.0917 -19.0917 -18.5086 -18.5086 -18.4556 -18.4556 -18.2902 -18.2902 -18.2701 -18.2701 -14.1764 -14.1764 -14.1569 -14.1569 -8.0445 -8.0445 -7.9831 -7.9831 -7.7271 -7.7271 -7.7195 -7.7195 -6.5612 -6.5612 -6.4946 -6.4946 -6.2210 -6.2210 -6.2007 -6.2007 -4.3203 -4.3203 -4.2043 -4.2043 -4.1242 -4.1242 -3.7724 -3.7724 -2.9897 -2.9897 -2.9393 -2.9393 -2.9195 -2.9195 -2.8757 -2.8757 -2.0874 -2.0874 -2.0074 -2.0074 -1.7972 -1.7972 -1.7351 -1.7351 -1.5776 -1.5776 -1.4971 -1.4971 -1.2257 -1.2257 -1.0525 -1.0525 -0.4385 -0.4385 -0.3989 -0.3989 0.4590 0.4590 0.4643 0.4643 1.5324 1.5324 1.6182 1.6182 1.7698 1.7698 1.7855 1.7855 5.8303 5.8303 5.8591 5.8591 6.0531 6.0531 6.0831 6.0831 8.5161 8.5161 9.4685 9.4685 10.5389 10.5389 10.5403 10.5403 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4000-0.0000 0.2096 ( 7075 PWs) bands (ev): -19.6570 -19.6570 -19.5675 -19.5675 -19.1691 -19.1691 -19.1246 -19.1246 -18.5307 -18.5307 -18.5003 -18.5003 -18.2548 -18.2548 -18.2503 -18.2503 -14.1345 -14.1345 -14.1205 -14.1205 -8.2290 -8.2290 -8.2053 -8.2053 -7.7974 -7.7974 -7.7788 -7.7788 -6.4616 -6.4616 -6.4359 -6.4359 -5.7849 -5.7849 -5.7335 -5.7335 -4.4220 -4.4220 -4.3317 -4.3317 -4.0790 -4.0790 -3.8247 -3.8247 -3.3171 -3.3171 -3.2525 -3.2525 -2.8905 -2.8905 -2.8433 -2.8433 -1.9630 -1.9630 -1.8620 -1.8620 -1.7918 -1.7918 -1.7337 -1.7337 -1.6839 -1.6839 -1.5220 -1.5220 -1.1815 -1.1815 -1.0539 -1.0539 -0.7215 -0.7215 -0.7040 -0.7040 0.4818 0.4818 0.4985 0.4985 1.7756 1.7756 1.8078 1.8078 1.9195 1.9195 1.9454 1.9454 5.8091 5.8091 5.8874 5.8874 5.9710 5.9710 6.0475 6.0475 8.8984 8.8984 9.8011 9.8011 10.5555 10.5555 10.5913 10.5913 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4000-0.0000-0.4193 ( 7064 PWs) bands (ev): -19.5771 -19.5771 -19.5419 -19.5419 -19.2330 -19.2330 -19.1822 -19.1822 -18.5455 -18.5455 -18.5344 -18.5344 -18.2406 -18.2406 -18.2246 -18.2246 -14.0885 -14.0885 -14.0873 -14.0873 -8.4027 -8.4027 -8.3968 -8.3968 -7.8099 -7.8099 -7.7909 -7.7909 -6.4516 -6.4516 -6.4308 -6.4308 -5.1515 -5.1515 -5.1052 -5.1052 -4.4670 -4.4670 -4.4541 -4.4541 -4.1390 -4.1390 -4.1257 -4.1257 -3.6428 -3.6428 -3.6231 -3.6231 -2.8255 -2.8255 -2.8247 -2.8247 -2.0280 -2.0280 -1.9532 -1.9532 -1.6290 -1.6290 -1.5891 -1.5891 -1.4845 -1.4845 -1.4814 -1.4814 -1.2708 -1.2708 -1.2534 -1.2534 -0.9589 -0.9589 -0.9163 -0.9163 0.5262 0.5262 0.5470 0.5470 1.8875 1.8875 1.9279 1.9279 2.1182 2.1182 2.1325 2.1325 5.8007 5.8007 5.8748 5.8748 5.9475 5.9475 5.9868 5.9868 9.7529 9.7529 9.7600 9.7600 10.5911 10.5911 10.6333 10.6333 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4000 0.2100-0.0010 ( 7071 PWs) bands (ev): -19.6615 -19.6615 -19.5648 -19.5648 -19.1559 -19.1559 -19.1278 -19.1278 -18.5485 -18.5485 -18.5074 -18.5074 -18.2545 -18.2545 -18.2333 -18.2333 -14.1357 -14.1357 -14.1217 -14.1217 -8.1998 -8.1998 -8.1525 -8.1525 -7.8536 -7.8536 -7.8400 -7.8400 -6.3916 -6.3916 -6.3415 -6.3415 -5.8553 -5.8553 -5.7931 -5.7931 -4.4401 -4.4401 -4.3521 -4.3521 -4.0876 -4.0876 -3.8299 -3.8299 -3.3049 -3.3049 -3.2202 -3.2202 -2.8560 -2.8560 -2.8125 -2.8125 -2.0425 -2.0425 -1.8987 -1.8987 -1.8268 -1.8268 -1.7310 -1.7310 -1.6739 -1.6739 -1.5418 -1.5418 -1.1311 -1.1311 -1.0513 -1.0513 -0.6472 -0.6472 -0.6103 -0.6103 0.3986 0.3986 0.4122 0.4122 1.7942 1.7942 1.8285 1.8285 1.9239 1.9239 1.9491 1.9491 5.8428 5.8428 5.8579 5.8579 5.9964 5.9964 6.0220 6.0220 8.8946 8.8946 9.7977 9.7977 10.5521 10.5521 10.5898 10.5898 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4000 0.2100 0.2087 ( 7067 PWs) bands (ev): -19.6126 -19.6126 -19.5298 -19.5298 -19.2009 -19.2009 -19.1471 -19.1471 -18.6059 -18.6059 -18.5689 -18.5689 -18.2136 -18.2136 -18.2002 -18.2002 -14.0942 -14.0942 -14.0839 -14.0839 -8.2654 -8.2654 -8.2096 -8.2096 -8.0856 -8.0856 -8.0293 -8.0293 -5.9399 -5.9399 -5.9125 -5.9125 -5.7547 -5.7547 -5.6830 -5.6830 -4.6230 -4.6230 -4.5881 -4.5881 -3.8711 -3.8711 -3.7090 -3.7090 -3.3464 -3.3464 -3.3184 -3.3184 -3.1982 -3.1982 -3.1808 -3.1808 -2.0262 -2.0262 -1.7944 -1.7944 -1.7832 -1.7832 -1.6788 -1.6788 -1.6657 -1.6657 -1.5699 -1.5699 -1.1135 -1.1135 -1.0548 -1.0548 -0.7544 -0.7544 -0.7400 -0.7400 0.3099 0.3099 0.3329 0.3329 1.9119 1.9119 1.9286 1.9286 2.1561 2.1561 2.1901 2.1901 5.7974 5.7974 5.8561 5.8561 5.9284 5.9284 6.0481 6.0481 9.2300 9.2300 10.0514 10.0514 10.6093 10.6093 10.6237 10.6237 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4000 0.2100-0.4202 ( 7077 PWs) bands (ev): -19.5360 -19.5360 -19.5010 -19.5010 -19.2473 -19.2473 -19.1903 -19.1903 -18.6479 -18.6479 -18.6227 -18.6227 -18.1833 -18.1833 -18.1755 -18.1755 -14.0496 -14.0496 -14.0487 -14.0487 -8.4065 -8.4065 -8.3768 -8.3768 -8.1174 -8.1174 -8.0811 -8.0811 -5.8888 -5.8888 -5.8617 -5.8617 -5.1413 -5.1413 -5.1027 -5.1027 -4.6964 -4.6964 -4.6843 -4.6843 -4.0676 -4.0676 -4.0340 -4.0340 -3.5386 -3.5386 -3.5122 -3.5122 -3.2611 -3.2611 -3.2369 -3.2369 -2.0475 -2.0475 -2.0274 -2.0274 -1.7490 -1.7490 -1.6843 -1.6843 -1.3613 -1.3613 -1.3176 -1.3176 -1.1642 -1.1642 -1.1374 -1.1374 -0.9280 -0.9280 -0.9067 -0.9067 0.2896 0.2896 0.3228 0.3228 1.9730 1.9730 1.9949 1.9949 2.3894 2.3894 2.4065 2.4065 5.7443 5.7443 5.8272 5.8272 5.9432 5.9432 6.0257 6.0257 9.8620 9.8620 10.0186 10.0186 10.6900 10.6900 10.7966 10.7966 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4000 0.2100-0.2106 ( 7072 PWs) bands (ev): -19.6128 -19.6128 -19.5291 -19.5291 -19.1980 -19.1980 -19.1511 -19.1511 -18.5992 -18.5992 -18.5764 -18.5764 -18.2101 -18.2101 -18.2023 -18.2023 -14.0941 -14.0941 -14.0843 -14.0843 -8.2650 -8.2650 -8.2083 -8.2083 -8.0777 -8.0777 -8.0385 -8.0385 -5.9445 -5.9445 -5.9361 -5.9361 -5.7280 -5.7280 -5.6858 -5.6858 -4.6039 -4.6039 -4.5637 -4.5637 -3.9254 -3.9254 -3.7515 -3.7515 -3.3234 -3.3234 -3.3052 -3.3052 -3.1974 -3.1974 -3.1416 -3.1416 -2.0274 -2.0274 -1.8873 -1.8873 -1.8484 -1.8484 -1.6659 -1.6659 -1.6109 -1.6109 -1.4933 -1.4933 -1.0826 -1.0826 -1.0018 -1.0018 -0.8055 -0.8055 -0.7860 -0.7860 0.3180 0.3180 0.3444 0.3444 1.8858 1.8858 1.9038 1.9038 2.1793 2.1793 2.2062 2.2062 5.7653 5.7653 5.9015 5.9015 5.9445 5.9445 6.0183 6.0183 9.2325 9.2325 10.0484 10.0484 10.6103 10.6103 10.6444 10.6444 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4000-0.4201 0.0019 ( 7062 PWs) bands (ev): -19.6001 -19.6001 -19.5229 -19.5229 -19.2172 -19.2172 -19.1785 -19.1785 -18.5772 -18.5772 -18.5456 -18.5456 -18.2307 -18.2307 -18.2061 -18.2061 -14.0914 -14.0914 -14.0893 -14.0893 -8.3694 -8.3694 -8.3378 -8.3378 -7.8744 -7.8744 -7.8667 -7.8667 -6.3675 -6.3675 -6.3219 -6.3219 -5.2587 -5.2587 -5.1772 -5.1772 -4.5287 -4.5287 -4.5055 -4.5055 -4.1417 -4.1417 -4.1110 -4.1110 -3.5790 -3.5790 -3.5173 -3.5173 -2.8188 -2.8188 -2.8069 -2.8069 -2.0785 -2.0785 -1.9693 -1.9693 -1.7219 -1.7219 -1.6356 -1.6356 -1.6221 -1.6221 -1.5710 -1.5710 -1.1352 -1.1352 -1.0501 -1.0501 -0.8466 -0.8466 -0.8122 -0.8122 0.4024 0.4024 0.4138 0.4138 1.9112 1.9112 1.9396 1.9396 2.1312 2.1312 2.1546 2.1546 5.8543 5.8543 5.8824 5.8824 5.9119 5.9119 5.9698 5.9698 9.6459 9.6459 9.8567 9.8567 10.5889 10.5889 10.6198 10.6198 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4000-0.4201 0.2115 ( 7071 PWs) bands (ev): -19.5543 -19.5543 -19.4841 -19.4841 -19.2433 -19.2433 -19.1840 -19.1840 -18.6594 -18.6594 -18.6294 -18.6294 -18.1806 -18.1806 -18.1683 -18.1683 -14.0512 -14.0512 -14.0496 -14.0496 -8.3704 -8.3704 -8.3279 -8.3279 -8.1562 -8.1562 -8.1382 -8.1382 -5.8012 -5.8012 -5.7620 -5.7620 -5.2717 -5.2717 -5.1973 -5.1973 -4.7345 -4.7345 -4.7183 -4.7183 -3.9997 -3.9997 -3.9579 -3.9579 -3.5553 -3.5553 -3.5272 -3.5272 -3.2529 -3.2529 -3.2111 -3.2111 -2.0849 -2.0849 -2.0386 -2.0386 -1.7935 -1.7935 -1.6538 -1.6538 -1.4818 -1.4818 -1.3865 -1.3865 -1.0717 -1.0717 -1.0135 -1.0135 -0.8727 -0.8727 -0.8440 -0.8440 0.2266 0.2266 0.2509 0.2509 1.9830 1.9830 1.9935 1.9935 2.3932 2.3932 2.4179 2.4179 5.7741 5.7741 5.8014 5.8014 5.9714 5.9714 5.9979 5.9979 9.8278 9.8278 10.0414 10.0414 10.6953 10.6953 10.8019 10.8020 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4000-0.4201-0.4173 ( 7050 PWs) bands (ev): -19.4831 -19.4831 -19.4507 -19.4507 -19.2713 -19.2713 -19.2046 -19.2046 -18.7358 -18.7358 -18.6973 -18.6973 -18.1439 -18.1439 -18.1416 -18.1416 -14.0102 -14.0102 -14.0098 -14.0098 -8.4171 -8.4171 -8.3634 -8.3634 -8.3288 -8.3288 -8.2741 -8.2741 -5.2924 -5.2924 -5.2220 -5.2220 -5.1062 -5.1062 -5.0462 -5.0462 -4.8543 -4.8543 -4.8377 -4.8377 -4.0607 -4.0607 -3.9988 -3.9988 -3.9190 -3.9190 -3.8599 -3.8599 -3.3592 -3.3592 -3.3543 -3.3543 -2.1603 -2.1603 -2.1518 -2.1518 -1.7302 -1.7302 -1.7161 -1.7161 -1.2500 -1.2500 -1.2194 -1.2194 -1.0426 -1.0426 -1.0181 -1.0181 -0.9329 -0.9329 -0.9314 -0.9314 0.1083 0.1083 0.1477 0.1477 2.0476 2.0476 2.0521 2.0521 2.6184 2.6184 2.6313 2.6313 5.7133 5.7133 5.7474 5.7474 5.9883 5.9883 6.0170 6.0170 10.0823 10.0823 10.0945 10.0945 11.1430 11.1430 11.1522 11.1522 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 the Fermi energy is 3.4219 ev ! total energy = -363.08608589 Ry Harris-Foulkes estimate = -363.08608589 Ry estimated scf accuracy < 2.8E-10 Ry The total energy is the sum of the following terms: one-electron contribution = -187.51748702 Ry hartree contribution = 131.23017699 Ry xc contribution = -99.35137461 Ry ewald contribution = -207.44740125 Ry smearing contrib. (-TS) = 0.00000000 Ry convergence has been achieved in 15 iterations Writing output data file HxCOx2.save init_run : 3.93s CPU 4.29s WALL ( 1 calls) electrons : 147.86s CPU 151.90s WALL ( 1 calls) Called by init_run: wfcinit : 3.39s CPU 3.61s WALL ( 1 calls) potinit : 0.08s CPU 0.09s WALL ( 1 calls) Called by electrons: c_bands : 130.72s CPU 134.03s WALL ( 15 calls) sum_band : 16.57s CPU 16.81s WALL ( 15 calls) v_of_rho : 0.09s CPU 0.09s WALL ( 16 calls) v_h : 0.01s CPU 0.01s WALL ( 16 calls) v_xc : 0.08s CPU 0.09s WALL ( 16 calls) newd : 0.35s CPU 0.36s WALL ( 16 calls) mix_rho : 0.07s CPU 0.08s WALL ( 15 calls) Called by c_bands: init_us_2 : 0.39s CPU 0.44s WALL ( 930 calls) cegterg : 127.87s CPU 129.14s WALL ( 450 calls) Called by sum_band: sum_band:bec : 0.76s CPU 0.75s WALL ( 450 calls) addusdens : 0.30s CPU 0.30s WALL ( 15 calls) Called by *egterg: h_psi : 78.83s CPU 79.81s WALL ( 1805 calls) s_psi : 5.38s CPU 5.47s WALL ( 1805 calls) g_psi : 0.20s CPU 0.19s WALL ( 1325 calls) cdiaghg : 29.44s CPU 29.75s WALL ( 1775 calls) cegterg:over : 6.05s CPU 6.01s WALL ( 1325 calls) cegterg:upda : 4.59s CPU 4.57s WALL ( 1325 calls) cegterg:last : 1.68s CPU 1.69s WALL ( 450 calls) cdiaghg:chol : 1.77s CPU 1.82s WALL ( 1775 calls) cdiaghg:inve : 1.38s CPU 1.33s WALL ( 1775 calls) cdiaghg:para : 2.38s CPU 2.35s WALL ( 3550 calls) Called by h_psi: h_psi:vloc : 66.28s CPU 67.27s WALL ( 1805 calls) h_psi:vnl : 12.17s CPU 12.14s WALL ( 1805 calls) add_vuspsi : 5.55s CPU 5.52s WALL ( 1805 calls) General routines calbec : 8.89s CPU 8.96s WALL ( 2255 calls) fft : 0.18s CPU 0.18s WALL ( 480 calls) ffts : 0.02s CPU 0.03s WALL ( 124 calls) fftw : 73.29s CPU 74.39s WALL ( 593684 calls) interpolate : 0.08s CPU 0.08s WALL ( 124 calls) Parallel routines fft_scatter : 23.87s CPU 24.54s WALL ( 594288 calls) PWSCF : 2m35.96s CPU 2m46.80s WALL This run was terminated on: 16:20: 7 5Jan2017 =------------------------------------------------------------------------------= JOB DONE. =------------------------------------------------------------------------------=