Program PWSCF v.5.4.0 starts on 4Aug2017 at 0:26:14 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 & OpenMP), running on 72 processor cores Number of MPI processes: 36 Threads/MPI process: 2 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 band group 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 99 55 16 4304 1799 289 Max 100 56 17 4306 1825 291 Sum 3579 2003 587 154981 65339 10433 bravais-lattice index = 14 lattice parameter (alat) = 11.9591 a.u. unit-cell volume = 1551.8770 (a.u.)^3 number of atoms/cell = 24 number of atomic types = 3 number of electrons = 72.00 number of Kohn-Sham states= 86 kinetic-energy cutoff = 46.0000 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)= 11.959132 celldm(2)= 1.000000 celldm(3)= 1.076179 celldm(4)= 0.287330 celldm(5)= 0.287330 celldm(6)= -0.279241 crystal axes: (cart. coord. in units of alat) a(1) = ( 1.000000 0.000000 0.000000 ) a(2) = ( -0.279241 0.960221 0.000000 ) a(3) = ( 0.309218 0.411952 0.944903 ) reciprocal axes: (cart. coord. in units 2 pi/alat) b(1) = ( 1.000000 0.290810 -0.454034 ) b(2) = ( 0.000000 1.041427 -0.454034 ) b(3) = ( 0.000000 0.000000 1.058310 ) PseudoPot. # 1 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. # 2 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. # 3 for N read from file: /users/gautes/Pseudo/N.rel-pbe-n-rrkjus_psl.1.0.0.UPF MD5 check sum: e87e56825df8daeb07642eb4d268bcfd Pseudo is Ultrasoft + core correction, Zval = 5.0 Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9656 Using radial grid of 1085 points, 6 beta functions with: l(1) = 0 l(2) = 0 l(3) = 1 l(4) = 1 l(5) = 1 l(6) = 1 Q(r) pseudized with 0 coefficients atomic species valence mass pseudopotential 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= 36 Fermi-Dirac smearing, width (Ry)= 0.0010 cart. coord. in units 2pi/alat k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0156250 k( 2) = ( 0.0000000 0.0000000 0.2645775), wk = 0.0312500 k( 3) = ( 0.0000000 0.0000000 -0.5291549), wk = 0.0156250 k( 4) = ( 0.0000000 0.2603568 -0.1135084), wk = 0.0312500 k( 5) = ( 0.0000000 0.2603568 0.1510691), wk = 0.0312500 k( 6) = ( 0.0000000 0.2603568 -0.6426633), wk = 0.0312500 k( 7) = ( 0.0000000 0.2603568 -0.3780858), wk = 0.0312500 k( 8) = ( 0.0000000 -0.5207135 0.2270168), wk = 0.0156250 k( 9) = ( 0.0000000 -0.5207135 0.4915942), wk = 0.0312500 k( 10) = ( 0.0000000 -0.5207135 -0.3021382), wk = 0.0156250 k( 11) = ( 0.2500000 0.0727024 -0.1135084), wk = 0.0312500 k( 12) = ( 0.2500000 0.0727024 0.1510691), wk = 0.0312500 k( 13) = ( 0.2500000 0.0727024 -0.6426633), wk = 0.0312500 k( 14) = ( 0.2500000 0.0727024 -0.3780858), wk = 0.0312500 k( 15) = ( 0.2500000 0.3330591 -0.2270168), wk = 0.0312500 k( 16) = ( 0.2500000 0.3330591 0.0375607), wk = 0.0312500 k( 17) = ( 0.2500000 0.3330591 -0.7561717), wk = 0.0312500 k( 18) = ( 0.2500000 0.3330591 -0.4915942), wk = 0.0312500 k( 19) = ( 0.2500000 -0.4480111 0.1135084), wk = 0.0312500 k( 20) = ( 0.2500000 -0.4480111 0.3780858), wk = 0.0312500 k( 21) = ( 0.2500000 -0.4480111 -0.4156465), wk = 0.0312500 k( 22) = ( 0.2500000 -0.4480111 -0.1510691), wk = 0.0312500 k( 23) = ( 0.2500000 -0.1876544 -0.0000000), wk = 0.0312500 k( 24) = ( 0.2500000 -0.1876544 0.2645775), wk = 0.0312500 k( 25) = ( 0.2500000 -0.1876544 -0.5291549), wk = 0.0312500 k( 26) = ( 0.2500000 -0.1876544 -0.2645775), wk = 0.0312500 k( 27) = ( -0.5000000 -0.1454048 0.2270168), wk = 0.0156250 k( 28) = ( -0.5000000 -0.1454048 0.4915942), wk = 0.0312500 k( 29) = ( -0.5000000 -0.1454048 -0.3021382), wk = 0.0156250 k( 30) = ( -0.5000000 0.1149520 0.1135084), wk = 0.0312500 k( 31) = ( -0.5000000 0.1149520 0.3780858), wk = 0.0312500 k( 32) = ( -0.5000000 0.1149520 -0.4156465), wk = 0.0312500 k( 33) = ( -0.5000000 0.1149520 -0.1510691), wk = 0.0312500 k( 34) = ( -0.5000000 -0.6661183 0.4540335), wk = 0.0156250 k( 35) = ( -0.5000000 -0.6661183 0.7186110), wk = 0.0312500 k( 36) = ( -0.5000000 -0.6661183 -0.0751214), wk = 0.0156250 cryst. coord. k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0156250 k( 2) = ( 0.0000000 0.0000000 0.2500000), wk = 0.0312500 k( 3) = ( 0.0000000 0.0000000 -0.5000000), wk = 0.0156250 k( 4) = ( 0.0000000 0.2500000 -0.0000000), wk = 0.0312500 k( 5) = ( 0.0000000 0.2500000 0.2500000), wk = 0.0312500 k( 6) = ( 0.0000000 0.2500000 -0.5000000), wk = 0.0312500 k( 7) = ( 0.0000000 0.2500000 -0.2500000), wk = 0.0312500 k( 8) = ( 0.0000000 -0.5000000 0.0000000), wk = 0.0156250 k( 9) = ( 0.0000000 -0.5000000 0.2500000), wk = 0.0312500 k( 10) = ( 0.0000000 -0.5000000 -0.5000000), wk = 0.0156250 k( 11) = ( 0.2500000 0.0000000 -0.0000000), wk = 0.0312500 k( 12) = ( 0.2500000 0.0000000 0.2500000), wk = 0.0312500 k( 13) = ( 0.2500000 0.0000000 -0.5000000), wk = 0.0312500 k( 14) = ( 0.2500000 0.0000000 -0.2500000), wk = 0.0312500 k( 15) = ( 0.2500000 0.2500000 -0.0000000), wk = 0.0312500 k( 16) = ( 0.2500000 0.2500000 0.2500000), wk = 0.0312500 k( 17) = ( 0.2500000 0.2500000 -0.5000000), wk = 0.0312500 k( 18) = ( 0.2500000 0.2500000 -0.2500000), wk = 0.0312500 k( 19) = ( 0.2500000 -0.5000000 0.0000000), wk = 0.0312500 k( 20) = ( 0.2500000 -0.5000000 0.2500000), wk = 0.0312500 k( 21) = ( 0.2500000 -0.5000000 -0.5000000), wk = 0.0312500 k( 22) = ( 0.2500000 -0.5000000 -0.2500000), wk = 0.0312500 k( 23) = ( 0.2500000 -0.2500000 0.0000000), wk = 0.0312500 k( 24) = ( 0.2500000 -0.2500000 0.2500000), wk = 0.0312500 k( 25) = ( 0.2500000 -0.2500000 -0.5000000), wk = 0.0312500 k( 26) = ( 0.2500000 -0.2500000 -0.2500000), wk = 0.0312500 k( 27) = ( -0.5000000 0.0000000 0.0000000), wk = 0.0156250 k( 28) = ( -0.5000000 0.0000000 0.2500000), wk = 0.0312500 k( 29) = ( -0.5000000 0.0000000 -0.5000000), wk = 0.0156250 k( 30) = ( -0.5000000 0.2500000 0.0000000), wk = 0.0312500 k( 31) = ( -0.5000000 0.2500000 0.2500000), wk = 0.0312500 k( 32) = ( -0.5000000 0.2500000 -0.5000000), wk = 0.0312500 k( 33) = ( -0.5000000 0.2500000 -0.2500000), wk = 0.0312500 k( 34) = ( -0.5000000 -0.5000000 0.0000000), wk = 0.0156250 k( 35) = ( -0.5000000 -0.5000000 0.2500000), wk = 0.0312500 k( 36) = ( -0.5000000 -0.5000000 -0.5000000), wk = 0.0156250 Dense grid: 154981 G-vectors FFT dimensions: ( 72, 72, 75) Smooth grid: 65339 G-vectors FFT dimensions: ( 54, 54, 60) Largest allocated arrays est. size (Mb) dimensions Kohn-Sham Wavefunctions 0.62 Mb ( 470, 86) NL pseudopotentials 0.77 Mb ( 235, 216) Each V/rho on FFT grid 0.24 Mb ( 15552) Each G-vector array 0.03 Mb ( 4305) G-vector shells 0.03 Mb ( 4204) Largest temporary arrays est. size (Mb) dimensions Auxiliary wavefunctions 2.47 Mb ( 470, 344) Each subspace H/S matrix 0.11 Mb ( 86, 86) Each matrix 0.57 Mb ( 216, 2, 86) Arrays for rho mixing 1.90 Mb ( 15552, 8) Check: negative/imaginary core charge= -0.000009 0.000000 Initial potential from superposition of free atoms starting charge 71.99953, renormalised to 72.00000 Starting wfc are 132 randomized atomic wfcs total cpu time spent up to now is 8.6 secs per-process dynamical memory: 4.1 Mb Self-consistent Calculation iteration # 1 ecut= 46.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.00E-02, avg # of iterations = 3.8 total cpu time spent up to now is 25.1 secs total energy = -232.71599807 Ry Harris-Foulkes estimate = -234.67891651 Ry estimated scf accuracy < 3.18381429 Ry iteration # 2 ecut= 46.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 4.42E-03, avg # of iterations = 3.8 total cpu time spent up to now is 41.6 secs total energy = -233.24154125 Ry Harris-Foulkes estimate = -233.69076715 Ry estimated scf accuracy < 0.74269783 Ry iteration # 3 ecut= 46.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.03E-03, avg # of iterations = 2.4 total cpu time spent up to now is 55.8 secs total energy = -233.42969688 Ry Harris-Foulkes estimate = -233.51418090 Ry estimated scf accuracy < 0.16742608 Ry iteration # 4 ecut= 46.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.33E-04, avg # of iterations = 2.0 total cpu time spent up to now is 68.7 secs total energy = -233.46525932 Ry Harris-Foulkes estimate = -233.47128379 Ry estimated scf accuracy < 0.01206107 Ry iteration # 5 ecut= 46.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.68E-05, avg # of iterations = 3.3 total cpu time spent up to now is 83.8 secs total energy = -233.46788036 Ry Harris-Foulkes estimate = -233.46876086 Ry estimated scf accuracy < 0.00163627 Ry iteration # 6 ecut= 46.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.27E-06, avg # of iterations = 3.8 total cpu time spent up to now is 99.3 secs total energy = -233.46830543 Ry Harris-Foulkes estimate = -233.46848461 Ry estimated scf accuracy < 0.00040419 Ry iteration # 7 ecut= 46.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 5.61E-07, avg # of iterations = 2.0 total cpu time spent up to now is 111.8 secs total energy = -233.46838860 Ry Harris-Foulkes estimate = -233.46839234 Ry estimated scf accuracy < 0.00001027 Ry iteration # 8 ecut= 46.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.43E-08, avg # of iterations = 2.0 total cpu time spent up to now is 126.0 secs total energy = -233.46839122 Ry Harris-Foulkes estimate = -233.46839236 Ry estimated scf accuracy < 0.00000246 Ry iteration # 9 ecut= 46.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.41E-09, avg # of iterations = 2.0 total cpu time spent up to now is 139.0 secs total energy = -233.46839178 Ry Harris-Foulkes estimate = -233.46839177 Ry estimated scf accuracy < 0.00000005 Ry iteration # 10 ecut= 46.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 6.47E-11, avg # of iterations = 3.0 total cpu time spent up to now is 154.5 secs total energy = -233.46839179 Ry Harris-Foulkes estimate = -233.46839180 Ry estimated scf accuracy < 0.00000001 Ry iteration # 11 ecut= 46.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.83E-11, avg # of iterations = 2.9 total cpu time spent up to now is 169.2 secs End of self-consistent calculation k = 0.0000 0.0000 0.0000 ( 8153 PWs) bands (ev): -18.4308 -18.4308 -18.2820 -18.2820 -17.1024 -17.1024 -17.0191 -17.0191 -15.7436 -15.7436 -15.7290 -15.7290 -12.8839 -12.8839 -12.8340 -12.8340 -10.5591 -10.5591 -10.5292 -10.5292 -9.9508 -9.9508 -9.9479 -9.9479 -7.7652 -7.7652 -7.7485 -7.7485 -7.6581 -7.6581 -7.5954 -7.5954 -6.2134 -6.2134 -6.2113 -6.2113 -5.8082 -5.8082 -5.7908 -5.7908 -4.9048 -4.9048 -3.9005 -3.9005 -3.8422 -3.8422 -3.7358 -3.7358 -3.6491 -3.6491 -3.6266 -3.6266 -2.1032 -2.1032 -1.9709 -1.9709 -1.5413 -1.5413 -1.4845 -1.4845 -1.1743 -1.1743 -1.0327 -1.0327 0.3425 0.3425 0.3814 0.3814 1.1051 1.1051 1.2543 1.2543 4.2252 4.2252 4.3003 4.3003 5.0850 5.0850 5.3806 5.3806 6.6091 6.6091 8.1558 8.1558 8.2886 8.2886 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.0000 0.2646 ( 8170 PWs) bands (ev): -18.4091 -18.4091 -18.3039 -18.3039 -17.0911 -17.0911 -17.0322 -17.0322 -15.7417 -15.7417 -15.7314 -15.7314 -12.8760 -12.8760 -12.8406 -12.8406 -10.5569 -10.5569 -10.5359 -10.5359 -9.9455 -9.9455 -9.9436 -9.9436 -7.7535 -7.7535 -7.7414 -7.7414 -7.6604 -7.6604 -7.6168 -7.6168 -6.2213 -6.2213 -6.2202 -6.2202 -5.8008 -5.8008 -5.7883 -5.7883 -4.7327 -4.7327 -3.8930 -3.8930 -3.8561 -3.8561 -3.8518 -3.8518 -3.7180 -3.7180 -3.6410 -3.6410 -2.1101 -2.1101 -2.0065 -2.0065 -1.5177 -1.5177 -1.4577 -1.4577 -1.1509 -1.1509 -1.0502 -1.0502 0.3469 0.3469 0.3752 0.3752 1.1051 1.1051 1.2074 1.2074 4.2421 4.2421 4.3236 4.3236 5.1960 5.1960 5.3740 5.3740 6.8776 6.8776 7.8426 7.8426 8.4469 8.4469 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.0000-0.5292 ( 8174 PWs) bands (ev): -18.3566 -18.3566 -18.3566 -18.3566 -17.0626 -17.0626 -17.0626 -17.0626 -15.7368 -15.7368 -15.7368 -15.7368 -12.8577 -12.8577 -12.8577 -12.8577 -10.5486 -10.5486 -10.5486 -10.5486 -9.9398 -9.9398 -9.9398 -9.9398 -7.7364 -7.7364 -7.7364 -7.7364 -7.6521 -7.6521 -7.6521 -7.6521 -6.2283 -6.2283 -6.2283 -6.2283 -5.7898 -5.7898 -5.7898 -5.7898 -4.3117 -4.3117 -4.3117 -4.3117 -3.8735 -3.8735 -3.8735 -3.8735 -3.6778 -3.6778 -3.6778 -3.6778 -2.0761 -2.0761 -2.0761 -2.0761 -1.4673 -1.4673 -1.4673 -1.4673 -1.0973 -1.0973 -1.0973 -1.0973 0.3592 0.3592 0.3592 0.3592 1.1347 1.1347 1.1347 1.1347 4.2984 4.2984 4.2984 4.2984 5.3507 5.3507 5.3507 5.3507 7.3916 7.3916 7.3916 7.3916 8.6178 8.6178 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.2604-0.1135 ( 8166 PWs) bands (ev): -18.3965 -18.3965 -18.2899 -18.2899 -17.1367 -17.1367 -17.0335 -17.0335 -15.7447 -15.7447 -15.7316 -15.7316 -12.8931 -12.8931 -12.8173 -12.8173 -10.5214 -10.5214 -10.4957 -10.4957 -9.9359 -9.9359 -9.9208 -9.9208 -7.8097 -7.8097 -7.7712 -7.7712 -7.6015 -7.6015 -7.5230 -7.5230 -6.2865 -6.2865 -6.2648 -6.2648 -5.8079 -5.8079 -5.7821 -5.7821 -4.7398 -4.7398 -4.0358 -4.0358 -3.9697 -3.9697 -3.8526 -3.8526 -3.7695 -3.7695 -3.6857 -3.6857 -2.2348 -2.2348 -1.9182 -1.9182 -1.4878 -1.4878 -1.4477 -1.4477 -1.0844 -1.0844 -0.9268 -0.9268 0.3783 0.3783 0.4762 0.4762 1.1290 1.1290 1.2241 1.2241 4.2919 4.2919 4.3609 4.3609 5.1468 5.1468 5.3840 5.3840 6.8663 6.8663 8.1007 8.1007 8.3723 8.3723 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.2604 0.1511 ( 8161 PWs) bands (ev): -18.4061 -18.4061 -18.2788 -18.2788 -17.1173 -17.1173 -17.0546 -17.0546 -15.7403 -15.7403 -15.7372 -15.7372 -12.8836 -12.8836 -12.8259 -12.8259 -10.5166 -10.5166 -10.5050 -10.5050 -9.9372 -9.9372 -9.9143 -9.9143 -7.8141 -7.8141 -7.7471 -7.7471 -7.6014 -7.6014 -7.5420 -7.5420 -6.2948 -6.2948 -6.2644 -6.2644 -5.7974 -5.7974 -5.7865 -5.7865 -4.8464 -4.8464 -4.0305 -4.0305 -3.9718 -3.9718 -3.7513 -3.7513 -3.7088 -3.7088 -3.6662 -3.6662 -2.3044 -2.3044 -1.8361 -1.8361 -1.5452 -1.5452 -1.4614 -1.4614 -1.0515 -1.0515 -0.9667 -0.9667 0.4029 0.4029 0.4750 0.4750 1.1042 1.1042 1.2378 1.2378 4.2630 4.2630 4.3533 4.3533 5.0992 5.0992 5.4064 5.4064 6.9288 6.9288 7.9745 7.9745 8.4565 8.4565 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.2604-0.6427 ( 8180 PWs) bands (ev): -18.3792 -18.3792 -18.3057 -18.3057 -17.1017 -17.1017 -17.0723 -17.0723 -15.7472 -15.7472 -15.7306 -15.7306 -12.8605 -12.8605 -12.8484 -12.8484 -10.5177 -10.5177 -10.5046 -10.5046 -9.9357 -9.9357 -9.9100 -9.9100 -7.8117 -7.8117 -7.7575 -7.7575 -7.5744 -7.5744 -7.5625 -7.5625 -6.3008 -6.3008 -6.2738 -6.2738 -5.7963 -5.7963 -5.7794 -5.7794 -4.6650 -4.6650 -4.0466 -4.0466 -3.9823 -3.9823 -3.8806 -3.8806 -3.7442 -3.7442 -3.6821 -3.6821 -2.3496 -2.3496 -1.8378 -1.8378 -1.5386 -1.5386 -1.4202 -1.4202 -1.0294 -1.0294 -0.9830 -0.9830 0.3739 0.3739 0.5099 0.5099 1.0866 1.0866 1.1939 1.1939 4.2973 4.2973 4.3777 4.3777 5.2012 5.2012 5.4008 5.4008 7.4104 7.4104 7.6504 7.6504 8.3155 8.3155 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.2604-0.3781 ( 8184 PWs) bands (ev): -18.3550 -18.3550 -18.3314 -18.3314 -17.1297 -17.1297 -17.0427 -17.0427 -15.7488 -15.7488 -15.7279 -15.7279 -12.8802 -12.8802 -12.8295 -12.8295 -10.5221 -10.5221 -10.4957 -10.4957 -9.9351 -9.9351 -9.9158 -9.9158 -7.8026 -7.8026 -7.7850 -7.7850 -7.5870 -7.5870 -7.5324 -7.5324 -6.2918 -6.2918 -6.2754 -6.2754 -5.8052 -5.8052 -5.7764 -5.7764 -4.3758 -4.3758 -4.2837 -4.2837 -4.0148 -4.0148 -3.9644 -3.9644 -3.7689 -3.7689 -3.6689 -3.6689 -2.2793 -2.2793 -1.9193 -1.9193 -1.4741 -1.4741 -1.4179 -1.4179 -1.0732 -1.0732 -0.9316 -0.9316 0.3568 0.3568 0.5026 0.5026 1.1302 1.1302 1.1625 1.1625 4.3454 4.3454 4.3634 4.3634 5.2910 5.2910 5.3389 5.3389 7.2346 7.2346 7.8122 7.8122 8.3243 8.3243 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000-0.5207 0.2270 ( 8164 PWs) bands (ev): -18.3332 -18.3332 -18.3259 -18.3259 -17.1707 -17.1707 -17.0493 -17.0493 -15.7441 -15.7441 -15.7355 -15.7355 -12.9005 -12.9005 -12.8041 -12.8041 -10.4790 -10.4790 -10.4613 -10.4613 -9.9169 -9.9169 -9.8962 -9.8962 -7.8375 -7.8375 -7.8137 -7.8137 -7.5356 -7.5356 -7.4711 -7.4711 -6.3527 -6.3527 -6.3032 -6.3032 -5.8034 -5.8034 -5.7732 -5.7732 -4.3482 -4.3482 -4.2942 -4.2942 -4.1737 -4.1737 -4.1157 -4.1157 -3.7772 -3.7772 -3.7385 -3.7385 -2.3254 -2.3254 -1.8974 -1.8974 -1.4429 -1.4429 -1.4199 -1.4199 -0.9898 -0.9898 -0.8384 -0.8384 0.4754 0.4754 0.5231 0.5231 1.1318 1.1318 1.2084 1.2084 4.3783 4.3783 4.3988 4.3988 5.2455 5.2455 5.3518 5.3518 7.3890 7.3890 7.7487 7.7487 8.4627 8.4628 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000-0.5207 0.4916 ( 8174 PWs) bands (ev): -18.3657 -18.3657 -18.2917 -18.2917 -17.1563 -17.1563 -17.0656 -17.0656 -15.7479 -15.7479 -15.7328 -15.7328 -12.8866 -12.8866 -12.8178 -12.8178 -10.4822 -10.4822 -10.4582 -10.4582 -9.9248 -9.9248 -9.8875 -9.8875 -7.8366 -7.8366 -7.8109 -7.8109 -7.5337 -7.5337 -7.4729 -7.4729 -6.3523 -6.3523 -6.3096 -6.3096 -5.7989 -5.7989 -5.7729 -5.7729 -4.6826 -4.6826 -4.1838 -4.1838 -4.1034 -4.1034 -3.8953 -3.8953 -3.7744 -3.7744 -3.7252 -3.7252 -2.4049 -2.4049 -1.8178 -1.8178 -1.5136 -1.5136 -1.4107 -1.4107 -0.9779 -0.9779 -0.8610 -0.8610 0.4522 0.4522 0.5782 0.5782 1.0962 1.0962 1.2190 1.2190 4.3579 4.3579 4.4138 4.4138 5.1336 5.1336 5.4127 5.4127 7.3159 7.3159 7.9345 7.9345 8.3782 8.3782 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000-0.5207-0.3021 ( 8148 PWs) bands (ev): -18.3801 -18.3801 -18.2756 -18.2756 -17.1326 -17.1326 -17.0911 -17.0911 -15.7506 -15.7506 -15.7311 -15.7311 -12.8592 -12.8592 -12.8449 -12.8449 -10.4847 -10.4847 -10.4557 -10.4557 -9.9300 -9.9300 -9.8814 -9.8814 -7.8363 -7.8363 -7.8073 -7.8073 -7.5316 -7.5316 -7.4750 -7.4750 -6.3510 -6.3510 -6.3170 -6.3170 -5.7943 -5.7943 -5.7727 -5.7727 -4.8186 -4.8186 -4.1900 -4.1900 -4.0893 -4.0893 -3.7813 -3.7813 -3.7117 -3.7117 -3.6861 -3.6861 -2.4658 -2.4658 -1.7541 -1.7541 -1.5560 -1.5560 -1.4389 -1.4389 -0.9548 -0.9548 -0.8951 -0.8951 0.4404 0.4404 0.6278 0.6278 1.0631 1.0631 1.2242 1.2242 4.3486 4.3486 4.4121 4.4121 5.0653 5.0653 5.4249 5.4249 7.5033 7.5033 7.9051 7.9051 8.1780 8.1780 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500 0.0727-0.1135 ( 8166 PWs) bands (ev): -18.3965 -18.3965 -18.2899 -18.2899 -17.1367 -17.1367 -17.0335 -17.0335 -15.7447 -15.7447 -15.7316 -15.7316 -12.8931 -12.8931 -12.8173 -12.8173 -10.5214 -10.5214 -10.4957 -10.4957 -9.9359 -9.9359 -9.9208 -9.9208 -7.8097 -7.8097 -7.7712 -7.7712 -7.6015 -7.6015 -7.5230 -7.5230 -6.2865 -6.2865 -6.2648 -6.2648 -5.8079 -5.8079 -5.7821 -5.7821 -4.7398 -4.7398 -4.0358 -4.0358 -3.9697 -3.9697 -3.8526 -3.8526 -3.7695 -3.7695 -3.6857 -3.6857 -2.2348 -2.2348 -1.9182 -1.9182 -1.4878 -1.4878 -1.4477 -1.4477 -1.0844 -1.0844 -0.9268 -0.9268 0.3783 0.3783 0.4762 0.4762 1.1290 1.1290 1.2241 1.2241 4.2919 4.2919 4.3609 4.3609 5.1468 5.1468 5.3840 5.3840 6.8663 6.8663 8.1007 8.1007 8.3723 8.3723 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500 0.0727 0.1511 ( 8161 PWs) bands (ev): -18.4061 -18.4061 -18.2788 -18.2788 -17.1173 -17.1173 -17.0546 -17.0546 -15.7403 -15.7403 -15.7372 -15.7372 -12.8836 -12.8836 -12.8259 -12.8259 -10.5166 -10.5166 -10.5050 -10.5050 -9.9372 -9.9372 -9.9143 -9.9143 -7.8141 -7.8141 -7.7471 -7.7471 -7.6014 -7.6014 -7.5420 -7.5420 -6.2948 -6.2948 -6.2644 -6.2644 -5.7974 -5.7974 -5.7865 -5.7865 -4.8464 -4.8464 -4.0305 -4.0305 -3.9718 -3.9718 -3.7513 -3.7513 -3.7088 -3.7088 -3.6662 -3.6662 -2.3044 -2.3044 -1.8361 -1.8361 -1.5452 -1.5452 -1.4614 -1.4614 -1.0515 -1.0515 -0.9667 -0.9667 0.4029 0.4029 0.4750 0.4750 1.1042 1.1042 1.2378 1.2378 4.2630 4.2630 4.3533 4.3533 5.0992 5.0992 5.4064 5.4064 6.9288 6.9288 7.9745 7.9745 8.4565 8.4565 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500 0.0727-0.6427 ( 8180 PWs) bands (ev): -18.3792 -18.3792 -18.3057 -18.3057 -17.1017 -17.1017 -17.0723 -17.0723 -15.7472 -15.7472 -15.7306 -15.7306 -12.8605 -12.8605 -12.8484 -12.8484 -10.5177 -10.5177 -10.5046 -10.5046 -9.9357 -9.9357 -9.9100 -9.9100 -7.8117 -7.8117 -7.7575 -7.7575 -7.5744 -7.5744 -7.5625 -7.5625 -6.3008 -6.3008 -6.2738 -6.2738 -5.7963 -5.7963 -5.7794 -5.7794 -4.6650 -4.6650 -4.0466 -4.0466 -3.9823 -3.9823 -3.8806 -3.8806 -3.7442 -3.7442 -3.6821 -3.6821 -2.3496 -2.3496 -1.8378 -1.8378 -1.5386 -1.5386 -1.4202 -1.4202 -1.0294 -1.0294 -0.9830 -0.9830 0.3739 0.3739 0.5099 0.5099 1.0866 1.0866 1.1939 1.1939 4.2973 4.2973 4.3777 4.3777 5.2012 5.2012 5.4008 5.4008 7.4104 7.4104 7.6503 7.6504 8.3155 8.3155 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500 0.0727-0.3781 ( 8184 PWs) bands (ev): -18.3550 -18.3550 -18.3314 -18.3314 -17.1297 -17.1297 -17.0427 -17.0427 -15.7488 -15.7488 -15.7279 -15.7279 -12.8802 -12.8802 -12.8295 -12.8295 -10.5221 -10.5221 -10.4957 -10.4957 -9.9351 -9.9351 -9.9158 -9.9158 -7.8026 -7.8026 -7.7850 -7.7850 -7.5870 -7.5870 -7.5324 -7.5324 -6.2918 -6.2918 -6.2754 -6.2754 -5.8052 -5.8052 -5.7764 -5.7764 -4.3758 -4.3758 -4.2837 -4.2837 -4.0148 -4.0148 -3.9644 -3.9644 -3.7689 -3.7689 -3.6689 -3.6689 -2.2793 -2.2793 -1.9193 -1.9193 -1.4741 -1.4741 -1.4179 -1.4179 -1.0732 -1.0732 -0.9316 -0.9316 0.3568 0.3568 0.5026 0.5026 1.1302 1.1302 1.1625 1.1625 4.3454 4.3454 4.3634 4.3634 5.2910 5.2910 5.3389 5.3389 7.2346 7.2346 7.8122 7.8122 8.3243 8.3243 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500 0.3331-0.2270 ( 8168 PWs) bands (ev): -18.3456 -18.3456 -18.3131 -18.3131 -17.1740 -17.1740 -17.0459 -17.0459 -15.7455 -15.7455 -15.7352 -15.7352 -12.8715 -12.8715 -12.8323 -12.8323 -10.4909 -10.4909 -10.4581 -10.4581 -9.9015 -9.9015 -9.8992 -9.8992 -7.8650 -7.8650 -7.8231 -7.8231 -7.4902 -7.4902 -7.4752 -7.4752 -6.3424 -6.3424 -6.3256 -6.3256 -5.7947 -5.7947 -5.7867 -5.7867 -4.4065 -4.4065 -4.2291 -4.2291 -4.1425 -4.1425 -4.0426 -4.0426 -3.8185 -3.8185 -3.7982 -3.7982 -2.4018 -2.4018 -1.8389 -1.8389 -1.4427 -1.4427 -1.4109 -1.4109 -0.9842 -0.9842 -0.8170 -0.8170 0.4933 0.4933 0.5220 0.5220 1.1470 1.1470 1.1495 1.1495 4.3533 4.3533 4.4258 4.4258 5.2975 5.2975 5.3156 5.3156 7.3630 7.3630 7.8019 7.8019 8.5320 8.5321 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500 0.3331 0.0376 ( 8143 PWs) bands (ev): -18.3772 -18.3772 -18.2803 -18.2803 -17.1428 -17.1428 -17.0783 -17.0783 -15.7443 -15.7443 -15.7368 -15.7368 -12.8725 -12.8725 -12.8320 -12.8320 -10.4853 -10.4853 -10.4680 -10.4680 -9.9096 -9.9096 -9.8880 -9.8880 -7.8574 -7.8574 -7.8183 -7.8183 -7.5065 -7.5065 -7.4632 -7.4632 -6.3574 -6.3574 -6.3123 -6.3123 -5.7954 -5.7954 -5.7822 -5.7822 -4.7213 -4.7213 -4.1798 -4.1798 -4.0331 -4.0331 -3.8507 -3.8507 -3.8344 -3.8344 -3.7690 -3.7690 -2.1446 -2.1446 -2.0866 -2.0866 -1.4710 -1.4710 -1.4202 -1.4202 -0.9421 -0.9421 -0.8691 -0.8691 0.4430 0.4430 0.5922 0.5922 1.1022 1.1022 1.1892 1.1892 4.2935 4.2935 4.4265 4.4265 5.1619 5.1619 5.3877 5.3877 7.2009 7.2009 8.0609 8.0609 8.5854 8.5854 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500 0.3331-0.7562 ( 8173 PWs) bands (ev): -18.3802 -18.3802 -18.2756 -18.2756 -17.1299 -17.1299 -17.0931 -17.0931 -15.7519 -15.7519 -15.7311 -15.7311 -12.8596 -12.8596 -12.8415 -12.8415 -10.4823 -10.4823 -10.4745 -10.4745 -9.9133 -9.9133 -9.8807 -9.8807 -7.8447 -7.8447 -7.8321 -7.8321 -7.5206 -7.5206 -7.4433 -7.4433 -6.3677 -6.3677 -6.3245 -6.3245 -5.7971 -5.7971 -5.7715 -5.7715 -4.7870 -4.7870 -4.1679 -4.1679 -4.0512 -4.0512 -3.8523 -3.8523 -3.7461 -3.7461 -3.6867 -3.6867 -2.4346 -2.4346 -1.7953 -1.7953 -1.5311 -1.5311 -1.4411 -1.4411 -0.9394 -0.9394 -0.8777 -0.8777 0.4328 0.4328 0.6093 0.6093 1.0902 1.0902 1.2129 1.2129 4.2711 4.2711 4.3926 4.3926 5.1654 5.1654 5.4428 5.4428 7.4900 7.4900 7.9393 7.9393 8.3571 8.3571 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500 0.3331-0.4916 ( 8188 PWs) bands (ev): -18.3540 -18.3540 -18.3030 -18.3030 -17.1692 -17.1692 -17.0527 -17.0527 -15.7523 -15.7523 -15.7303 -15.7303 -12.8576 -12.8576 -12.8427 -12.8427 -10.4905 -10.4905 -10.4620 -10.4620 -9.9108 -9.9108 -9.8863 -9.8863 -7.8546 -7.8546 -7.8347 -7.8347 -7.5121 -7.5121 -7.4472 -7.4472 -6.3554 -6.3554 -6.3345 -6.3345 -5.7982 -5.7982 -5.7741 -5.7741 -4.5983 -4.5983 -4.1275 -4.1275 -4.0902 -4.0902 -3.9579 -3.9579 -3.7986 -3.7986 -3.7721 -3.7721 -2.5527 -2.5527 -1.6459 -1.6459 -1.5588 -1.5588 -1.4118 -1.4118 -0.9849 -0.9849 -0.8221 -0.8221 0.4594 0.4594 0.5619 0.5619 1.1026 1.1026 1.2052 1.2052 4.3448 4.3448 4.3818 4.3818 5.2368 5.2368 5.4422 5.4422 7.5723 7.5723 7.6951 7.6951 8.4018 8.4018 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500-0.4480 0.1135 ( 8184 PWs) bands (ev): -18.3470 -18.3470 -18.2855 -18.2855 -17.2020 -17.2020 -17.0570 -17.0570 -15.7493 -15.7493 -15.7447 -15.7447 -12.8847 -12.8847 -12.8132 -12.8132 -10.4453 -10.4453 -10.4207 -10.4207 -9.8925 -9.8925 -9.8740 -9.8740 -7.8586 -7.8586 -7.8164 -7.8164 -7.5201 -7.5201 -7.4328 -7.4328 -6.3971 -6.3971 -6.3442 -6.3442 -5.8063 -5.8063 -5.7793 -5.7793 -4.5967 -4.5967 -4.2299 -4.2299 -4.1363 -4.1363 -3.9598 -3.9598 -3.9213 -3.9213 -3.8065 -3.8065 -2.5858 -2.5858 -1.6717 -1.6717 -1.4940 -1.4940 -1.4365 -1.4365 -0.9460 -0.9460 -0.7891 -0.7891 0.5788 0.5788 0.7013 0.7013 1.1252 1.1252 1.2326 1.2326 4.3823 4.3823 4.4040 4.4040 5.1996 5.1996 5.4383 5.4383 7.1387 7.1387 7.8837 7.8837 8.3827 8.3827 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500-0.4480 0.3781 ( 8169 PWs) bands (ev): -18.3212 -18.3212 -18.3116 -18.3116 -17.1753 -17.1753 -17.0852 -17.0852 -15.7518 -15.7518 -15.7409 -15.7409 -12.8782 -12.8782 -12.8234 -12.8234 -10.4396 -10.4396 -10.4246 -10.4246 -9.8919 -9.8919 -9.8734 -9.8734 -7.8474 -7.8474 -7.8242 -7.8242 -7.5237 -7.5237 -7.4251 -7.4251 -6.3966 -6.3966 -6.3461 -6.3461 -5.7961 -5.7961 -5.7845 -5.7845 -4.3740 -4.3740 -4.2827 -4.2827 -4.2150 -4.2150 -4.1295 -4.1295 -3.9125 -3.9125 -3.8039 -3.8039 -2.3230 -2.3230 -1.9781 -1.9781 -1.4348 -1.4348 -1.4066 -1.4066 -0.9144 -0.9144 -0.8158 -0.8158 0.5673 0.5673 0.7297 0.7297 1.1140 1.1140 1.1621 1.1621 4.3899 4.3899 4.4560 4.4560 5.2661 5.2661 5.3232 5.3232 7.5053 7.5053 7.7272 7.7272 8.5348 8.5351 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500-0.4480-0.4156 ( 8184 PWs) bands (ev): -18.3526 -18.3526 -18.2786 -18.2786 -17.1443 -17.1443 -17.1179 -17.1179 -15.7530 -15.7530 -15.7409 -15.7409 -12.8559 -12.8559 -12.8448 -12.8448 -10.4402 -10.4402 -10.4248 -10.4248 -9.8987 -9.8987 -9.8660 -9.8660 -7.8474 -7.8474 -7.8203 -7.8203 -7.5164 -7.5164 -7.4317 -7.4317 -6.3914 -6.3914 -6.3607 -6.3607 -5.7938 -5.7938 -5.7808 -5.7808 -4.6712 -4.6712 -4.2408 -4.2408 -4.1461 -4.1461 -3.8898 -3.8898 -3.8789 -3.8789 -3.8139 -3.8139 -2.3776 -2.3776 -1.9267 -1.9267 -1.4745 -1.4745 -1.4175 -1.4175 -0.8900 -0.8900 -0.8527 -0.8527 0.6004 0.6004 0.7177 0.7177 1.0829 1.0829 1.1839 1.1839 4.3761 4.3761 4.4448 4.4448 5.1548 5.1548 5.3930 5.3930 7.5418 7.5418 7.8881 7.8881 8.2898 8.2898 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500-0.4480-0.1511 ( 8184 PWs) bands (ev): -18.3634 -18.3634 -18.2676 -18.2676 -17.1886 -17.1886 -17.0720 -17.0720 -15.7512 -15.7512 -15.7440 -15.7440 -12.8721 -12.8721 -12.8250 -12.8250 -10.4458 -10.4458 -10.4210 -10.4210 -9.8992 -9.8992 -9.8665 -9.8665 -7.8577 -7.8577 -7.8133 -7.8133 -7.5113 -7.5113 -7.4408 -7.4408 -6.3932 -6.3932 -6.3576 -6.3576 -5.8035 -5.8035 -5.7762 -5.7762 -4.7556 -4.7556 -4.2010 -4.2010 -4.1555 -4.1555 -3.8984 -3.8984 -3.8376 -3.8376 -3.7226 -3.7226 -2.6070 -2.6070 -1.6510 -1.6510 -1.5303 -1.5303 -1.4566 -1.4566 -0.9371 -0.9371 -0.8108 -0.8108 0.6315 0.6315 0.6679 0.6679 1.1075 1.1075 1.2435 1.2435 4.3668 4.3668 4.3919 4.3919 5.1301 5.1301 5.4676 5.4676 7.1880 7.1880 7.9957 7.9957 8.2846 8.2846 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500-0.1877-0.0000 ( 8165 PWs) bands (ev): -18.3903 -18.3903 -18.2708 -18.2708 -17.1654 -17.1654 -17.0428 -17.0428 -15.7506 -15.7506 -15.7397 -15.7397 -12.8988 -12.8988 -12.8039 -12.8039 -10.4788 -10.4788 -10.4618 -10.4618 -9.9249 -9.9249 -9.8980 -9.8980 -7.8090 -7.8090 -7.7394 -7.7394 -7.6260 -7.6260 -7.4854 -7.4854 -6.3488 -6.3488 -6.2988 -6.2988 -5.8213 -5.8213 -5.7813 -5.7813 -4.8006 -4.8006 -4.0849 -4.0849 -4.0150 -4.0150 -3.9187 -3.9187 -3.7364 -3.7364 -3.7049 -3.7049 -2.4774 -2.4774 -1.6635 -1.6635 -1.5616 -1.5616 -1.4811 -1.4811 -1.0425 -1.0425 -0.8826 -0.8826 0.4578 0.4578 0.6436 0.6436 1.1523 1.1523 1.2700 1.2700 4.3151 4.3151 4.3393 4.3393 5.1137 5.1137 5.4516 5.4516 6.7560 6.7560 8.0231 8.0231 8.3838 8.3838 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500-0.1877 0.2646 ( 8173 PWs) bands (ev): -18.3728 -18.3728 -18.2883 -18.2883 -17.1484 -17.1484 -17.0618 -17.0618 -15.7487 -15.7487 -15.7410 -15.7410 -12.8859 -12.8859 -12.8188 -12.8188 -10.4755 -10.4755 -10.4636 -10.4636 -9.9193 -9.9193 -9.9003 -9.9003 -7.8005 -7.8005 -7.7547 -7.7547 -7.5999 -7.5999 -7.5050 -7.5050 -6.3444 -6.3444 -6.3092 -6.3092 -5.8122 -5.8122 -5.7844 -5.7844 -4.6679 -4.6679 -4.0838 -4.0838 -4.0421 -4.0421 -3.9028 -3.9028 -3.8521 -3.8521 -3.7559 -3.7559 -2.3901 -2.3901 -1.8386 -1.8386 -1.4848 -1.4848 -1.4457 -1.4457 -1.0175 -1.0175 -0.9050 -0.9050 0.4940 0.4940 0.6231 0.6231 1.1261 1.1261 1.2139 1.2139 4.3584 4.3584 4.3845 4.3845 5.1626 5.1626 5.3872 5.3872 7.0420 7.0420 7.9171 7.9171 8.3422 8.3422 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500-0.1877-0.5292 ( 8200 PWs) bands (ev): -18.3306 -18.3306 -18.3306 -18.3306 -17.1062 -17.1062 -17.1062 -17.1062 -15.7446 -15.7446 -15.7446 -15.7446 -12.8534 -12.8534 -12.8534 -12.8534 -10.4688 -10.4688 -10.4688 -10.4688 -9.9082 -9.9082 -9.9082 -9.9082 -7.7799 -7.7799 -7.7799 -7.7799 -7.5503 -7.5503 -7.5503 -7.5503 -6.3296 -6.3296 -6.3296 -6.3296 -5.7954 -5.7954 -5.7953 -5.7953 -4.3334 -4.3334 -4.3334 -4.3334 -4.0305 -4.0305 -4.0302 -4.0302 -3.8095 -3.8095 -3.8090 -3.8090 -2.1425 -2.1425 -2.1422 -2.1422 -1.4261 -1.4261 -1.4260 -1.4260 -0.9603 -0.9603 -0.9602 -0.9602 0.5677 0.5677 0.5678 0.5678 1.1280 1.1280 1.1283 1.1283 4.4142 4.4142 4.4143 4.4143 5.2742 5.2742 5.2744 5.2744 7.5312 7.5312 7.5313 7.5313 8.4902 8.4908 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500-0.1877-0.2646 ( 8173 PWs) bands (ev): -18.3728 -18.3728 -18.2883 -18.2883 -17.1484 -17.1484 -17.0618 -17.0618 -15.7487 -15.7487 -15.7410 -15.7410 -12.8859 -12.8859 -12.8188 -12.8188 -10.4755 -10.4755 -10.4636 -10.4636 -9.9193 -9.9193 -9.9003 -9.9003 -7.8005 -7.8005 -7.7547 -7.7547 -7.5999 -7.5999 -7.5050 -7.5050 -6.3444 -6.3444 -6.3092 -6.3092 -5.8122 -5.8122 -5.7844 -5.7844 -4.6679 -4.6679 -4.0838 -4.0838 -4.0421 -4.0421 -3.9028 -3.9028 -3.8521 -3.8521 -3.7559 -3.7559 -2.3901 -2.3901 -1.8386 -1.8386 -1.4848 -1.4848 -1.4457 -1.4457 -1.0175 -1.0175 -0.9050 -0.9050 0.4940 0.4940 0.6231 0.6231 1.1261 1.1261 1.2139 1.2139 4.3584 4.3584 4.3845 4.3845 5.1626 5.1626 5.3872 5.3872 7.0420 7.0420 7.9171 7.9171 8.3422 8.3422 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.5000-0.1454 0.2270 ( 8164 PWs) bands (ev): -18.3332 -18.3332 -18.3259 -18.3259 -17.1707 -17.1707 -17.0493 -17.0493 -15.7441 -15.7441 -15.7355 -15.7355 -12.9005 -12.9005 -12.8041 -12.8041 -10.4790 -10.4790 -10.4613 -10.4613 -9.9169 -9.9169 -9.8962 -9.8962 -7.8375 -7.8375 -7.8137 -7.8137 -7.5356 -7.5356 -7.4711 -7.4711 -6.3527 -6.3527 -6.3032 -6.3032 -5.8034 -5.8034 -5.7732 -5.7732 -4.3482 -4.3482 -4.2942 -4.2942 -4.1736 -4.1736 -4.1157 -4.1157 -3.7772 -3.7772 -3.7385 -3.7385 -2.3254 -2.3254 -1.8974 -1.8974 -1.4430 -1.4430 -1.4199 -1.4199 -0.9898 -0.9898 -0.8384 -0.8384 0.4754 0.4754 0.5231 0.5231 1.1318 1.1318 1.2084 1.2084 4.3783 4.3783 4.3988 4.3988 5.2455 5.2455 5.3518 5.3518 7.3890 7.3890 7.7487 7.7487 8.4628 8.4628 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.5000-0.1454 0.4916 ( 8174 PWs) bands (ev): -18.3657 -18.3657 -18.2917 -18.2917 -17.1563 -17.1563 -17.0656 -17.0656 -15.7479 -15.7479 -15.7328 -15.7328 -12.8866 -12.8866 -12.8178 -12.8178 -10.4822 -10.4822 -10.4582 -10.4582 -9.9248 -9.9248 -9.8875 -9.8875 -7.8366 -7.8366 -7.8109 -7.8109 -7.5337 -7.5337 -7.4729 -7.4729 -6.3523 -6.3523 -6.3096 -6.3096 -5.7989 -5.7989 -5.7729 -5.7729 -4.6826 -4.6826 -4.1838 -4.1838 -4.1034 -4.1034 -3.8953 -3.8953 -3.7744 -3.7744 -3.7252 -3.7252 -2.4049 -2.4049 -1.8178 -1.8178 -1.5136 -1.5136 -1.4107 -1.4107 -0.9779 -0.9779 -0.8610 -0.8610 0.4522 0.4522 0.5782 0.5782 1.0962 1.0962 1.2190 1.2190 4.3579 4.3579 4.4138 4.4138 5.1336 5.1336 5.4127 5.4127 7.3159 7.3159 7.9344 7.9344 8.3782 8.3782 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.5000-0.1454-0.3021 ( 8148 PWs) bands (ev): -18.3801 -18.3801 -18.2756 -18.2756 -17.1326 -17.1326 -17.0911 -17.0911 -15.7506 -15.7506 -15.7311 -15.7311 -12.8592 -12.8592 -12.8449 -12.8449 -10.4847 -10.4847 -10.4557 -10.4557 -9.9300 -9.9300 -9.8814 -9.8814 -7.8363 -7.8363 -7.8073 -7.8073 -7.5316 -7.5316 -7.4750 -7.4750 -6.3510 -6.3510 -6.3170 -6.3170 -5.7943 -5.7943 -5.7727 -5.7727 -4.8186 -4.8186 -4.1900 -4.1900 -4.0893 -4.0893 -3.7814 -3.7814 -3.7117 -3.7117 -3.6861 -3.6861 -2.4658 -2.4658 -1.7541 -1.7541 -1.5560 -1.5560 -1.4389 -1.4389 -0.9548 -0.9548 -0.8951 -0.8951 0.4404 0.4404 0.6278 0.6278 1.0631 1.0631 1.2242 1.2242 4.3486 4.3486 4.4121 4.4121 5.0653 5.0653 5.4249 5.4249 7.5033 7.5033 7.9051 7.9051 8.1780 8.1780 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.5000 0.1150 0.1135 ( 8184 PWs) bands (ev): -18.3470 -18.3470 -18.2855 -18.2855 -17.2020 -17.2020 -17.0570 -17.0570 -15.7493 -15.7493 -15.7447 -15.7447 -12.8847 -12.8847 -12.8132 -12.8132 -10.4453 -10.4453 -10.4207 -10.4207 -9.8925 -9.8925 -9.8740 -9.8740 -7.8586 -7.8586 -7.8164 -7.8164 -7.5201 -7.5201 -7.4328 -7.4328 -6.3971 -6.3971 -6.3442 -6.3442 -5.8063 -5.8063 -5.7793 -5.7793 -4.5967 -4.5967 -4.2299 -4.2299 -4.1363 -4.1363 -3.9598 -3.9598 -3.9213 -3.9213 -3.8065 -3.8065 -2.5858 -2.5858 -1.6717 -1.6717 -1.4940 -1.4940 -1.4365 -1.4365 -0.9460 -0.9460 -0.7891 -0.7891 0.5788 0.5788 0.7013 0.7013 1.1252 1.1252 1.2326 1.2326 4.3823 4.3823 4.4040 4.4040 5.1996 5.1996 5.4383 5.4383 7.1387 7.1387 7.8837 7.8837 8.3827 8.3827 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.5000 0.1150 0.3781 ( 8169 PWs) bands (ev): -18.3212 -18.3212 -18.3116 -18.3116 -17.1753 -17.1753 -17.0852 -17.0852 -15.7518 -15.7518 -15.7409 -15.7409 -12.8782 -12.8782 -12.8234 -12.8234 -10.4396 -10.4396 -10.4246 -10.4246 -9.8919 -9.8919 -9.8734 -9.8734 -7.8474 -7.8474 -7.8242 -7.8242 -7.5237 -7.5237 -7.4251 -7.4251 -6.3966 -6.3966 -6.3461 -6.3461 -5.7961 -5.7961 -5.7845 -5.7845 -4.3740 -4.3740 -4.2826 -4.2826 -4.2150 -4.2150 -4.1295 -4.1295 -3.9125 -3.9125 -3.8039 -3.8039 -2.3230 -2.3230 -1.9781 -1.9781 -1.4348 -1.4348 -1.4066 -1.4066 -0.9144 -0.9144 -0.8158 -0.8158 0.5673 0.5673 0.7297 0.7297 1.1140 1.1140 1.1621 1.1621 4.3899 4.3899 4.4560 4.4560 5.2661 5.2661 5.3232 5.3232 7.5053 7.5053 7.7272 7.7272 8.5350 8.5351 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.5000 0.1150-0.4156 ( 8184 PWs) bands (ev): -18.3526 -18.3526 -18.2786 -18.2786 -17.1443 -17.1443 -17.1179 -17.1179 -15.7530 -15.7530 -15.7409 -15.7409 -12.8559 -12.8559 -12.8448 -12.8448 -10.4402 -10.4402 -10.4248 -10.4248 -9.8987 -9.8987 -9.8660 -9.8660 -7.8474 -7.8474 -7.8203 -7.8203 -7.5164 -7.5164 -7.4317 -7.4317 -6.3914 -6.3914 -6.3607 -6.3607 -5.7938 -5.7938 -5.7809 -5.7809 -4.6712 -4.6712 -4.2408 -4.2408 -4.1461 -4.1461 -3.8898 -3.8898 -3.8789 -3.8789 -3.8139 -3.8139 -2.3776 -2.3776 -1.9267 -1.9267 -1.4745 -1.4745 -1.4175 -1.4175 -0.8900 -0.8900 -0.8527 -0.8527 0.6004 0.6004 0.7177 0.7177 1.0829 1.0829 1.1839 1.1839 4.3761 4.3761 4.4448 4.4448 5.1548 5.1548 5.3930 5.3930 7.5418 7.5418 7.8881 7.8881 8.2898 8.2898 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.5000 0.1150-0.1511 ( 8184 PWs) bands (ev): -18.3634 -18.3634 -18.2676 -18.2676 -17.1886 -17.1886 -17.0720 -17.0720 -15.7512 -15.7512 -15.7440 -15.7440 -12.8721 -12.8721 -12.8250 -12.8250 -10.4458 -10.4458 -10.4210 -10.4210 -9.8992 -9.8992 -9.8665 -9.8665 -7.8577 -7.8577 -7.8133 -7.8133 -7.5113 -7.5113 -7.4408 -7.4408 -6.3932 -6.3932 -6.3576 -6.3576 -5.8035 -5.8035 -5.7762 -5.7762 -4.7556 -4.7556 -4.2010 -4.2010 -4.1555 -4.1555 -3.8984 -3.8984 -3.8376 -3.8376 -3.7226 -3.7226 -2.6070 -2.6070 -1.6510 -1.6510 -1.5303 -1.5303 -1.4566 -1.4566 -0.9371 -0.9371 -0.8108 -0.8108 0.6315 0.6315 0.6679 0.6679 1.1075 1.1075 1.2435 1.2435 4.3668 4.3668 4.3919 4.3919 5.1301 5.1301 5.4676 5.4676 7.1880 7.1880 7.9957 7.9957 8.2846 8.2846 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.5000-0.6661 0.4540 ( 8206 PWs) bands (ev): -18.3457 -18.3457 -18.2594 -18.2594 -17.2323 -17.2323 -17.0665 -17.0665 -15.7570 -15.7570 -15.7507 -15.7507 -12.8646 -12.8646 -12.8286 -12.8286 -10.4065 -10.4065 -10.3772 -10.3772 -9.8650 -9.8650 -9.8559 -9.8559 -7.8671 -7.8671 -7.8238 -7.8238 -7.5107 -7.5107 -7.4229 -7.4229 -6.4255 -6.4255 -6.3742 -6.3742 -5.7996 -5.7996 -5.7855 -5.7855 -4.6945 -4.6945 -4.3028 -4.3028 -4.1783 -4.1783 -4.0415 -4.0415 -3.8709 -3.8709 -3.7591 -3.7591 -2.7568 -2.7568 -1.5700 -1.5700 -1.4929 -1.4929 -1.4798 -1.4798 -0.9074 -0.9074 -0.7526 -0.7526 0.7297 0.7297 0.8576 0.8576 1.1042 1.1042 1.2579 1.2579 4.3817 4.3817 4.4112 4.4112 5.1699 5.1699 5.5078 5.5078 6.9667 6.9667 7.7976 7.7976 8.4382 8.4382 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.5000-0.6661 0.7186 ( 8191 PWs) bands (ev): -18.3332 -18.3332 -18.2723 -18.2723 -17.2087 -17.2087 -17.0916 -17.0916 -15.7555 -15.7555 -15.7510 -15.7510 -12.8608 -12.8608 -12.8354 -12.8354 -10.4017 -10.4017 -10.3811 -10.3811 -9.8632 -9.8632 -9.8568 -9.8568 -7.8604 -7.8604 -7.8294 -7.8294 -7.4940 -7.4940 -7.4321 -7.4321 -6.4208 -6.4208 -6.3842 -6.3842 -5.7942 -5.7942 -5.7840 -5.7840 -4.5915 -4.5915 -4.2955 -4.2955 -4.2186 -4.2186 -4.0031 -4.0031 -3.9312 -3.9312 -3.8877 -3.8877 -2.5819 -2.5819 -1.7629 -1.7629 -1.4528 -1.4528 -1.4429 -1.4429 -0.8814 -0.8814 -0.7712 -0.7712 0.7497 0.7497 0.8403 0.8403 1.0949 1.0949 1.1999 1.1999 4.4092 4.4092 4.4282 4.4282 5.2004 5.2004 5.4333 5.4333 7.2722 7.2722 7.9016 7.9016 8.2444 8.2444 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.5000-0.6661-0.0751 ( 8182 PWs) bands (ev): -18.3030 -18.3030 -18.3030 -18.3030 -17.1509 -17.1509 -17.1509 -17.1509 -15.7527 -15.7527 -15.7527 -15.7527 -12.8497 -12.8497 -12.8497 -12.8497 -10.3909 -10.3909 -10.3909 -10.3909 -9.8595 -9.8595 -9.8595 -9.8595 -7.8443 -7.8443 -7.8443 -7.8443 -7.4593 -7.4593 -7.4593 -7.4593 -6.4049 -6.4049 -6.4049 -6.4049 -5.7858 -5.7858 -5.7858 -5.7858 -4.3339 -4.3339 -4.3339 -4.3339 -4.2314 -4.2314 -4.2314 -4.2314 -3.9357 -3.9357 -3.9357 -3.9357 -2.1743 -2.1743 -2.1743 -2.1743 -1.4190 -1.4190 -1.4190 -1.4190 -0.8229 -0.8229 -0.8229 -0.8229 0.7963 0.7963 0.7963 0.7963 1.1148 1.1148 1.1148 1.1148 4.4397 4.4397 4.4397 4.4397 5.2991 5.2991 5.2991 5.2991 7.6805 7.6805 7.6805 7.6805 8.4920 8.4920 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 the Fermi energy is 1.8692 ev ! total energy = -233.46839180 Ry Harris-Foulkes estimate = -233.46839180 Ry estimated scf accuracy < 8.7E-10 Ry The total energy is the sum of the following terms: one-electron contribution = -180.09160283 Ry hartree contribution = 115.65390304 Ry xc contribution = -79.98011181 Ry ewald contribution = -89.05058019 Ry smearing contrib. (-TS) = 0.00000000 Ry convergence has been achieved in 11 iterations Writing output data file H5C4N3.save init_run : 14.93s CPU 7.86s WALL ( 1 calls) electrons : 294.06s CPU 160.67s WALL ( 1 calls) Called by init_run: wfcinit : 13.72s CPU 7.07s WALL ( 1 calls) potinit : 0.40s CPU 0.26s WALL ( 1 calls) Called by electrons: c_bands : 250.77s CPU 138.12s WALL ( 11 calls) sum_band : 41.89s CPU 21.79s WALL ( 11 calls) v_of_rho : 0.26s CPU 0.13s WALL ( 12 calls) v_h : 0.02s CPU 0.01s WALL ( 12 calls) v_xc : 0.24s CPU 0.12s WALL ( 12 calls) newd : 0.78s CPU 0.42s WALL ( 12 calls) mix_rho : 0.18s CPU 0.09s WALL ( 11 calls) Called by c_bands: init_us_2 : 0.97s CPU 0.45s WALL ( 828 calls) cegterg : 245.50s CPU 135.36s WALL ( 396 calls) Called by sum_band: sum_band:bec : 1.76s CPU 0.95s WALL ( 396 calls) addusdens : 0.47s CPU 0.30s WALL ( 11 calls) Called by *egterg: h_psi : 175.38s CPU 93.10s WALL ( 1551 calls) s_psi : 11.54s CPU 6.06s WALL ( 1551 calls) g_psi : 0.38s CPU 0.18s WALL ( 1119 calls) cdiaghg : 39.63s CPU 24.99s WALL ( 1515 calls) cegterg:over : 11.15s CPU 6.33s WALL ( 1119 calls) cegterg:upda : 8.51s CPU 4.68s WALL ( 1119 calls) cegterg:last : 2.14s CPU 1.60s WALL ( 396 calls) cdiaghg:chol : 2.20s CPU 1.46s WALL ( 1515 calls) cdiaghg:inve : 1.44s CPU 0.93s WALL ( 1515 calls) cdiaghg:para : 2.67s CPU 1.75s WALL ( 3030 calls) Called by h_psi: h_psi:vloc : 148.96s CPU 79.12s WALL ( 1551 calls) h_psi:vnl : 25.90s CPU 13.67s WALL ( 1551 calls) add_vuspsi : 12.94s CPU 6.81s WALL ( 1551 calls) General routines calbec : 17.65s CPU 9.23s WALL ( 1947 calls) fft : 0.51s CPU 0.27s WALL ( 356 calls) ffts : 0.09s CPU 0.05s WALL ( 92 calls) fftw : 167.46s CPU 88.63s WALL ( 457544 calls) interpolate : 0.22s CPU 0.12s WALL ( 92 calls) Parallel routines fft_scatter : 71.58s CPU 37.98s WALL ( 457992 calls) PWSCF : 5m14.22s CPU 3m 8.30s WALL This run was terminated on: 0:29:22 4Aug2017 =------------------------------------------------------------------------------= JOB DONE. =------------------------------------------------------------------------------=