Program PWSCF v.5.4.0 starts on 4Aug2017 at 0:28:21 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 71 41 11 4340 1884 285 Max 72 42 12 4343 1907 290 Sum 2577 1487 421 156303 68251 10361 bravais-lattice index = 14 lattice parameter (alat) = 14.1427 a.u. unit-cell volume = 1566.5759 (a.u.)^3 number of atoms/cell = 24 number of atomic types = 3 number of electrons = 88.00 number of Kohn-Sham states= 106 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)= 14.142709 celldm(2)= 0.493493 celldm(3)= 1.148223 celldm(4)= 0.211666 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 0.493493 0.000000 ) a(3) = ( 0.000000 0.243040 1.122207 ) reciprocal axes: (cart. coord. in units 2 pi/alat) b(1) = ( 1.000000 -0.000000 -0.000000 ) b(2) = ( 0.000000 2.026372 -0.438858 ) b(3) = ( 0.000000 0.000000 0.891102 ) 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) 2 Sym. Ops. (no inversion) found ( 1 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 inv. 180 deg rotation - cart. axis [1,0,0] cryst. s( 2) = ( -1 0 0 ) f =( 0.0000000 ) ( 0 1 0 ) ( 0.0000000 ) ( 0 0 1 ) ( 0.5000000 ) cart. s( 2) = ( -1.0000000 0.0000000 0.0000000 ) f =( 0.0000000 ) ( 0.0000000 1.0000000 -0.0000000 ) ( 0.1215199 ) ( 0.0000000 0.0000000 1.0000000 ) ( 0.5611033 ) double point group C_s (m) there are 4 classes and 2 irreducible representations the character table: E -E s -s G_3 1.00 -1.00 0.00 0.00 G_4 1.00 -1.00 0.00 0.00 imaginary part E -E s -s G_3 0.00 0.00 1.00 -1.00 G_4 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 s 2 inv. 180 deg rotation - cart. axis [1,0,0] -s -2 inv. 180 deg rotation - cart. axis [1,0,0] E Cartesian axes number of k points= 22 Fermi-Dirac smearing, width (Ry)= 0.0010 cart. coord. in units 2pi/alat k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0158730 k( 2) = ( 0.0000000 0.0000000 0.2970339), wk = 0.0317460 k( 3) = ( 0.0000000 0.2894817 -0.0626939), wk = 0.0317460 k( 4) = ( 0.0000000 0.2894817 0.2343399), wk = 0.0317460 k( 5) = ( 0.0000000 0.2894817 -0.3597278), wk = 0.0317460 k( 6) = ( 0.0000000 0.5789635 -0.1253879), wk = 0.0317460 k( 7) = ( 0.0000000 0.5789635 0.1716460), wk = 0.0317460 k( 8) = ( 0.0000000 0.5789635 -0.4224217), wk = 0.0317460 k( 9) = ( 0.0000000 0.8684452 -0.1880818), wk = 0.0317460 k( 10) = ( 0.0000000 0.8684452 0.1089520), wk = 0.0317460 k( 11) = ( 0.0000000 0.8684452 -0.4851157), wk = 0.0317460 k( 12) = ( 0.3333333 -0.0000000 -0.0000000), wk = 0.0317460 k( 13) = ( 0.3333333 -0.0000000 0.2970339), wk = 0.0634921 k( 14) = ( 0.3333333 0.2894817 -0.0626939), wk = 0.0634921 k( 15) = ( 0.3333333 0.2894817 0.2343399), wk = 0.0634921 k( 16) = ( 0.3333333 0.2894817 -0.3597278), wk = 0.0634921 k( 17) = ( 0.3333333 0.5789635 -0.1253879), wk = 0.0634921 k( 18) = ( 0.3333333 0.5789635 0.1716460), wk = 0.0634921 k( 19) = ( 0.3333333 0.5789635 -0.4224217), wk = 0.0634921 k( 20) = ( 0.3333333 0.8684452 -0.1880818), wk = 0.0634921 k( 21) = ( 0.3333333 0.8684452 0.1089520), wk = 0.0634921 k( 22) = ( 0.3333333 0.8684452 -0.4851157), wk = 0.0634921 cryst. coord. k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0158730 k( 2) = ( 0.0000000 0.0000000 0.3333333), wk = 0.0317460 k( 3) = ( 0.0000000 0.1428571 0.0000000), wk = 0.0317460 k( 4) = ( 0.0000000 0.1428571 0.3333333), wk = 0.0317460 k( 5) = ( 0.0000000 0.1428571 -0.3333333), wk = 0.0317460 k( 6) = ( 0.0000000 0.2857143 0.0000000), wk = 0.0317460 k( 7) = ( 0.0000000 0.2857143 0.3333333), wk = 0.0317460 k( 8) = ( 0.0000000 0.2857143 -0.3333333), wk = 0.0317460 k( 9) = ( 0.0000000 0.4285714 0.0000000), wk = 0.0317460 k( 10) = ( 0.0000000 0.4285714 0.3333333), wk = 0.0317460 k( 11) = ( 0.0000000 0.4285714 -0.3333333), wk = 0.0317460 k( 12) = ( 0.3333333 0.0000000 -0.0000000), wk = 0.0317460 k( 13) = ( 0.3333333 0.0000000 0.3333333), wk = 0.0634921 k( 14) = ( 0.3333333 0.1428571 -0.0000000), wk = 0.0634921 k( 15) = ( 0.3333333 0.1428571 0.3333333), wk = 0.0634921 k( 16) = ( 0.3333333 0.1428571 -0.3333333), wk = 0.0634921 k( 17) = ( 0.3333333 0.2857143 0.0000000), wk = 0.0634921 k( 18) = ( 0.3333333 0.2857143 0.3333333), wk = 0.0634921 k( 19) = ( 0.3333333 0.2857143 -0.3333333), wk = 0.0634921 k( 20) = ( 0.3333333 0.4285714 0.0000000), wk = 0.0634921 k( 21) = ( 0.3333333 0.4285714 0.3333333), wk = 0.0634921 k( 22) = ( 0.3333333 0.4285714 -0.3333333), wk = 0.0634921 Dense grid: 156303 G-vectors FFT dimensions: ( 81, 45, 96) Smooth grid: 68251 G-vectors FFT dimensions: ( 64, 32, 72) Largest allocated arrays est. size (Mb) dimensions Kohn-Sham Wavefunctions 0.79 Mb ( 490, 106) NL pseudopotentials 0.90 Mb ( 245, 240) Each V/rho on FFT grid 0.17 Mb ( 10935) Each G-vector array 0.03 Mb ( 4341) G-vector shells 0.03 Mb ( 4263) Largest temporary arrays est. size (Mb) dimensions Auxiliary wavefunctions 3.17 Mb ( 490, 424) Each subspace H/S matrix 0.17 Mb ( 106, 106) Each matrix 0.78 Mb ( 240, 2, 106) Arrays for rho mixing 1.33 Mb ( 10935, 8) Check: negative/imaginary core charge= -0.000008 0.000000 Initial potential from superposition of free atoms starting charge 87.99958, renormalised to 88.00000 Starting wfc are 144 randomized atomic wfcs total cpu time spent up to now is 4.5 secs per-process dynamical memory: 4.2 Mb Self-consistent Calculation iteration # 1 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.00E-02, avg # of iterations = 4.3 total cpu time spent up to now is 15.4 secs total energy = -366.98030263 Ry Harris-Foulkes estimate = -368.81437776 Ry estimated scf accuracy < 2.85651467 Ry iteration # 2 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.25E-03, avg # of iterations = 3.1 total cpu time spent up to now is 25.5 secs total energy = -367.42385547 Ry Harris-Foulkes estimate = -368.38140368 Ry estimated scf accuracy < 1.80105740 Ry iteration # 3 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.05E-03, avg # of iterations = 3.0 total cpu time spent up to now is 32.3 secs total energy = -367.70736478 Ry Harris-Foulkes estimate = -367.75838618 Ry estimated scf accuracy < 0.09725123 Ry iteration # 4 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.11E-04, avg # of iterations = 5.0 total cpu time spent up to now is 45.3 secs total energy = -367.88806667 Ry Harris-Foulkes estimate = -367.94899745 Ry estimated scf accuracy < 0.17176255 Ry iteration # 5 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.11E-04, avg # of iterations = 3.9 total cpu time spent up to now is 52.7 secs total energy = -367.88354094 Ry Harris-Foulkes estimate = -367.90140602 Ry estimated scf accuracy < 0.04594134 Ry iteration # 6 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 5.22E-05, avg # of iterations = 3.8 total cpu time spent up to now is 63.1 secs total energy = -367.90059651 Ry Harris-Foulkes estimate = -367.90206718 Ry estimated scf accuracy < 0.00337233 Ry iteration # 7 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.83E-06, avg # of iterations = 6.5 total cpu time spent up to now is 72.7 secs total energy = -367.90094384 Ry Harris-Foulkes estimate = -367.90138345 Ry estimated scf accuracy < 0.00094998 Ry iteration # 8 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.08E-06, avg # of iterations = 3.1 total cpu time spent up to now is 82.1 secs total energy = -367.90124846 Ry Harris-Foulkes estimate = -367.90134174 Ry estimated scf accuracy < 0.00025883 Ry iteration # 9 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.94E-07, avg # of iterations = 1.9 total cpu time spent up to now is 88.3 secs total energy = -367.90125810 Ry Harris-Foulkes estimate = -367.90128359 Ry estimated scf accuracy < 0.00007032 Ry iteration # 10 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 7.99E-08, avg # of iterations = 3.0 total cpu time spent up to now is 98.0 secs total energy = -367.90127858 Ry Harris-Foulkes estimate = -367.90128282 Ry estimated scf accuracy < 0.00001181 Ry iteration # 11 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.34E-08, avg # of iterations = 1.0 total cpu time spent up to now is 103.8 secs total energy = -367.90127804 Ry Harris-Foulkes estimate = -367.90127954 Ry estimated scf accuracy < 0.00000322 Ry iteration # 12 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.65E-09, avg # of iterations = 3.0 total cpu time spent up to now is 113.5 secs total energy = -367.90127958 Ry Harris-Foulkes estimate = -367.90128005 Ry estimated scf accuracy < 0.00000103 Ry iteration # 13 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.17E-09, avg # of iterations = 2.2 total cpu time spent up to now is 119.8 secs total energy = -367.90127966 Ry Harris-Foulkes estimate = -367.90127969 Ry estimated scf accuracy < 0.00000008 Ry iteration # 14 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 8.55E-11, avg # of iterations = 4.0 total cpu time spent up to now is 132.7 secs total energy = -367.90127978 Ry Harris-Foulkes estimate = -367.90127981 Ry estimated scf accuracy < 0.00000012 Ry iteration # 15 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 8.55E-11, avg # of iterations = 1.0 total cpu time spent up to now is 138.4 secs total energy = -367.90127977 Ry Harris-Foulkes estimate = -367.90127978 Ry estimated scf accuracy < 0.00000004 Ry iteration # 16 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 4.69E-11, avg # of iterations = 3.0 total cpu time spent up to now is 148.0 secs End of self-consistent calculation k = 0.0000 0.0000 0.0000 ( 8571 PWs) bands (ev): -21.3723 -21.3723 -21.2995 -21.2995 -20.9921 -20.9921 -20.9817 -20.9817 -19.1103 -19.1103 -19.0374 -19.0374 -18.5429 -18.5429 -18.5428 -18.5428 -13.6454 -13.6454 -13.5575 -13.5575 -10.6714 -10.6714 -10.5326 -10.5326 -9.2979 -9.2979 -9.0741 -9.0741 -8.0311 -8.0311 -7.9479 -7.9479 -6.9438 -6.9438 -6.7961 -6.7961 -5.9292 -5.9292 -5.5401 -5.5401 -4.9014 -4.9014 -4.8852 -4.8852 -4.4887 -4.4887 -4.4019 -4.4019 -4.3180 -4.3180 -4.1493 -4.1493 -4.0235 -4.0235 -3.9611 -3.9611 -3.9247 -3.9247 -3.8593 -3.8593 -2.7892 -2.7892 -2.4784 -2.4784 -2.1905 -2.1905 -1.8665 -1.8665 -1.2534 -1.2534 -1.0329 -1.0329 -0.8656 -0.8656 -0.8641 -0.8641 -0.4526 -0.4526 -0.2117 -0.2117 -0.1707 -0.1707 0.0183 0.0183 0.1114 0.1114 0.2559 0.2559 3.6771 3.6771 3.7390 3.7390 6.0201 6.0201 6.0516 6.0516 7.2321 7.2321 8.1164 8.1164 8.2768 8.2768 8.8583 8.8583 9.3571 9.3572 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 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 0.0000 0.0000 k = 0.0000 0.0000 0.2970 ( 8547 PWs) bands (ev): -21.3554 -21.3554 -21.3191 -21.3191 -20.9883 -20.9883 -20.9832 -20.9832 -19.0925 -19.0925 -19.0560 -19.0560 -18.5423 -18.5423 -18.5422 -18.5422 -13.6236 -13.6236 -13.5797 -13.5797 -10.6381 -10.6381 -10.5688 -10.5688 -9.2457 -9.2457 -9.1345 -9.1345 -8.0034 -8.0034 -7.9626 -7.9626 -6.9118 -6.9117 -6.8388 -6.8387 -5.8408 -5.8408 -5.6495 -5.6494 -4.8366 -4.8360 -4.8092 -4.8091 -4.5272 -4.5262 -4.5029 -4.5027 -4.3040 -4.3036 -4.2171 -4.2163 -3.9853 -3.9850 -3.9504 -3.9498 -3.9036 -3.9032 -3.8810 -3.8799 -2.7079 -2.7077 -2.5527 -2.5524 -2.1018 -2.1011 -1.9421 -1.9413 -1.1975 -1.1973 -1.0882 -1.0878 -0.8714 -0.8711 -0.8686 -0.8686 -0.3785 -0.3765 -0.2588 -0.2566 -0.1058 -0.1049 -0.0038 -0.0026 0.1212 0.1215 0.1872 0.1875 3.6954 3.6958 3.7264 3.7268 6.0058 6.0063 6.0250 6.0253 7.5423 7.5429 8.1431 8.1435 8.2025 8.2026 8.3000 8.3002 9.4682 9.4686 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 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 0.0000 0.0000 k = 0.0000 0.2895-0.0627 ( 8544 PWs) bands (ev): -21.3553 -21.3553 -21.2953 -21.2953 -20.9804 -20.9804 -20.9752 -20.9752 -19.1000 -19.1000 -19.0415 -19.0415 -18.5445 -18.5445 -18.5412 -18.5412 -13.6146 -13.6145 -13.5477 -13.5477 -10.6442 -10.6442 -10.5416 -10.5415 -9.2661 -9.2661 -9.0976 -9.0976 -8.0178 -8.0178 -7.9533 -7.9533 -6.9263 -6.9263 -6.8371 -6.8371 -5.8802 -5.8800 -5.6303 -5.6303 -4.8599 -4.8594 -4.8587 -4.8584 -4.5659 -4.5652 -4.5281 -4.5276 -4.4211 -4.4210 -4.3050 -4.3041 -4.1102 -4.1092 -3.9920 -3.9903 -3.9298 -3.9293 -3.9170 -3.9161 -2.7231 -2.7227 -2.5474 -2.5471 -2.1373 -2.1372 -1.9159 -1.9156 -1.3011 -1.3005 -1.0229 -1.0222 -0.8566 -0.8562 -0.8466 -0.8463 -0.5657 -0.5645 -0.3083 -0.3068 -0.1112 -0.1075 0.0138 0.0141 0.1226 0.1243 0.2025 0.2031 3.6192 3.6194 3.7379 3.7382 6.0520 6.0521 6.1027 6.1029 7.5966 7.5973 8.1595 8.1596 8.3053 8.3054 9.0948 9.0955 9.5966 9.5968 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 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 0.0000 0.0000 k = 0.0000 0.2895 0.2343 ( 8531 PWs) bands (ev): -21.3519 -21.3519 -21.2989 -21.2989 -20.9839 -20.9839 -20.9717 -20.9717 -19.0983 -19.0983 -19.0429 -19.0429 -18.5451 -18.5451 -18.5406 -18.5406 -13.6161 -13.6160 -13.5458 -13.5458 -10.6491 -10.6491 -10.5354 -10.5353 -9.2753 -9.2753 -9.0888 -9.0888 -8.0189 -8.0189 -7.9551 -7.9551 -6.9532 -6.9531 -6.8050 -6.8049 -5.9432 -5.9431 -5.5599 -5.5598 -4.9126 -4.9115 -4.8474 -4.8467 -4.5193 -4.5168 -4.5130 -4.5125 -4.3715 -4.3712 -4.3663 -4.3641 -4.0885 -4.0872 -3.9927 -3.9925 -3.9591 -3.9577 -3.9110 -3.9102 -2.8048 -2.8047 -2.4707 -2.4699 -2.1932 -2.1923 -1.8872 -1.8863 -1.2480 -1.2475 -1.0820 -1.0812 -0.8633 -0.8629 -0.8554 -0.8546 -0.4532 -0.4504 -0.3825 -0.3818 -0.1512 -0.1487 0.0239 0.0253 0.1012 0.1027 0.2529 0.2532 3.6699 3.6706 3.6935 3.6937 5.9563 5.9568 6.1605 6.1610 7.8786 7.8796 8.0961 8.0965 8.3362 8.3365 8.5291 8.5293 9.6788 9.6798 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 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 0.0000 0.0000 k = 0.0000 0.2895-0.3597 ( 8523 PWs) bands (ev): -21.3300 -21.3300 -21.3230 -21.3230 -20.9803 -20.9803 -20.9733 -20.9733 -19.0726 -19.0726 -19.0695 -19.0695 -18.5463 -18.5463 -18.5385 -18.5385 -13.5830 -13.5830 -13.5796 -13.5795 -10.5993 -10.5993 -10.5882 -10.5882 -9.1942 -9.1942 -9.1763 -9.1763 -7.9814 -7.9814 -7.9806 -7.9806 -6.9136 -6.9135 -6.8549 -6.8549 -5.8247 -5.8246 -5.6941 -5.6940 -4.8403 -4.8393 -4.7684 -4.7683 -4.6260 -4.6253 -4.5214 -4.5196 -4.4154 -4.4145 -4.3946 -4.3938 -4.0610 -4.0602 -4.0289 -4.0265 -3.9312 -3.9291 -3.9048 -3.9047 -2.7106 -2.7105 -2.5537 -2.5531 -2.0699 -2.0688 -1.9881 -1.9875 -1.2271 -1.2270 -1.1210 -1.1210 -0.8457 -0.8446 -0.8366 -0.8361 -0.5199 -0.5189 -0.3339 -0.3314 -0.0606 -0.0602 0.0040 0.0067 0.1116 0.1116 0.1688 0.1695 3.6344 3.6346 3.7298 3.7305 5.9439 5.9442 6.1968 6.1972 7.8621 7.8623 8.1736 8.1739 8.2746 8.2751 8.5725 8.5735 9.6748 9.6750 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 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 0.0000 0.0000 k = 0.0000 0.5790-0.1254 ( 8545 PWs) bands (ev): -21.3160 -21.3160 -21.2856 -21.2856 -20.9613 -20.9613 -20.9541 -20.9541 -19.0761 -19.0761 -19.0512 -19.0512 -18.5487 -18.5487 -18.5380 -18.5380 -13.5435 -13.5434 -13.5256 -13.5256 -10.5808 -10.5808 -10.5619 -10.5618 -9.1909 -9.1909 -9.1515 -9.1515 -7.9950 -7.9950 -7.9686 -7.9686 -6.9207 -6.9207 -6.8857 -6.8857 -5.8077 -5.8075 -5.7602 -5.7600 -4.9983 -4.9980 -4.8418 -4.8416 -4.8007 -4.7994 -4.6578 -4.6566 -4.5083 -4.5074 -4.4660 -4.4648 -4.3363 -4.3361 -4.2184 -4.2151 -3.9303 -3.9302 -3.9093 -3.9085 -2.6971 -2.6970 -2.5843 -2.5841 -2.0382 -2.0377 -2.0324 -2.0320 -1.4303 -1.4295 -1.0498 -1.0491 -0.8773 -0.8769 -0.8627 -0.8627 -0.7730 -0.7713 -0.3933 -0.3931 -0.0433 -0.0414 -0.0264 -0.0259 0.0977 0.0981 0.1726 0.1738 3.4733 3.4734 3.7061 3.7064 6.0580 6.0583 6.3136 6.3137 8.2518 8.2524 8.4004 8.4007 8.5333 8.5337 9.5866 9.5875 9.9150 9.9154 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 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 0.0000 0.0000 k = 0.0000 0.5790 0.1716 ( 8537 PWs) bands (ev): -21.3226 -21.3226 -21.2779 -21.2779 -20.9627 -20.9627 -20.9538 -20.9538 -19.0863 -19.0863 -19.0404 -19.0404 -18.5450 -18.5450 -18.5423 -18.5423 -13.5623 -13.5623 -13.5062 -13.5062 -10.6147 -10.6147 -10.5257 -10.5257 -9.2455 -9.2455 -9.0939 -9.0939 -8.0105 -8.0105 -7.9602 -7.9602 -6.9547 -6.9545 -6.8471 -6.8470 -5.9330 -5.9328 -5.6356 -5.6356 -4.9213 -4.9196 -4.9187 -4.9175 -4.7695 -4.7679 -4.7410 -4.7402 -4.4653 -4.4641 -4.4586 -4.4582 -4.3112 -4.3103 -4.2059 -4.2038 -3.9506 -3.9503 -3.9095 -3.9094 -2.7698 -2.7696 -2.5285 -2.5278 -2.1657 -2.1645 -1.9231 -1.9221 -1.3792 -1.3787 -1.1385 -1.1381 -0.8786 -0.8776 -0.8460 -0.8456 -0.6430 -0.6405 -0.4898 -0.4884 -0.1292 -0.1276 0.0198 0.0208 0.1005 0.1023 0.2162 0.2168 3.5523 3.5531 3.6334 3.6337 6.1059 6.1062 6.2215 6.2220 8.2329 8.2333 8.4628 8.4638 8.6558 8.6566 9.1668 9.1669 10.1794 10.1806 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 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 0.0000 0.0000 k = 0.0000 0.5790-0.4224 ( 8510 PWs) bands (ev): -21.3079 -21.3079 -21.2937 -21.2937 -20.9657 -20.9657 -20.9498 -20.9498 -19.0739 -19.0739 -19.0530 -19.0530 -18.5501 -18.5501 -18.5367 -18.5367 -13.5534 -13.5534 -13.5151 -13.5151 -10.6053 -10.6053 -10.5353 -10.5353 -9.2273 -9.2273 -9.1153 -9.1153 -7.9961 -7.9961 -7.9727 -7.9726 -6.9699 -6.9697 -6.8274 -6.8273 -5.9533 -5.9531 -5.6039 -5.6038 -4.9540 -4.9535 -4.8672 -4.8671 -4.8651 -4.8649 -4.6809 -4.6801 -4.4694 -4.4693 -4.4190 -4.4165 -4.2725 -4.2722 -4.2704 -4.2689 -3.9390 -3.9380 -3.9214 -3.9213 -2.8236 -2.8232 -2.4636 -2.4629 -2.1777 -2.1763 -1.9320 -1.9312 -1.3344 -1.3342 -1.2152 -1.2150 -0.8485 -0.8472 -0.8100 -0.8096 -0.6985 -0.6974 -0.4736 -0.4715 -0.1227 -0.1219 0.0248 0.0265 0.0709 0.0715 0.2473 0.2473 3.5175 3.5179 3.6699 3.6707 5.9938 5.9939 6.3634 6.3639 8.2791 8.2795 8.3844 8.3858 8.7271 8.7273 9.1592 9.1602 10.1045 10.1046 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 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 0.0000 0.0000 k = 0.0000 0.8684-0.1881 ( 8523 PWs) bands (ev): -21.2831 -21.2831 -21.2775 -21.2775 -20.9509 -20.9509 -20.9331 -20.9331 -19.0593 -19.0593 -19.0562 -19.0562 -18.5529 -18.5529 -18.5354 -18.5354 -13.5078 -13.5078 -13.4844 -13.4844 -10.5783 -10.5783 -10.5275 -10.5275 -9.1966 -9.1966 -9.1261 -9.1261 -7.9848 -7.9848 -7.9846 -7.9846 -6.9778 -6.9778 -6.8508 -6.8508 -5.9361 -5.9360 -5.6441 -5.6440 -5.2353 -5.2353 -5.0450 -5.0448 -4.8991 -4.8984 -4.6442 -4.6433 -4.5855 -4.5847 -4.4774 -4.4741 -4.4172 -4.4169 -4.3822 -4.3776 -3.9419 -3.9419 -3.9080 -3.9076 -2.8157 -2.8157 -2.4765 -2.4765 -2.1480 -2.1478 -1.9624 -1.9621 -1.5465 -1.5460 -1.0860 -1.0858 -0.9705 -0.9703 -0.9574 -0.9571 -0.8405 -0.8401 -0.4128 -0.4127 -0.1015 -0.1012 -0.0134 -0.0131 0.0511 0.0512 0.2472 0.2475 3.3479 3.3480 3.6583 3.6584 6.0549 6.0550 6.4592 6.4593 8.4419 8.4422 8.4720 8.4722 9.5436 9.5438 9.9982 9.9986 10.3061 10.3064 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 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 0.0000 0.0000 k = 0.0000 0.8684 0.1090 ( 8525 PWs) bands (ev): -21.2884 -21.2884 -21.2721 -21.2721 -20.9436 -20.9436 -20.9405 -20.9405 -19.0646 -19.0646 -19.0510 -19.0510 -18.5466 -18.5466 -18.5416 -18.5416 -13.5010 -13.5010 -13.4913 -13.4913 -10.5587 -10.5587 -10.5481 -10.5481 -9.1739 -9.1739 -9.1488 -9.1488 -7.9904 -7.9904 -7.9751 -7.9750 -6.9252 -6.9252 -6.9156 -6.9155 -5.8088 -5.8086 -5.8047 -5.8046 -5.1577 -5.1571 -5.0319 -5.0312 -4.8066 -4.8050 -4.7858 -4.7830 -4.5818 -4.5818 -4.5237 -4.5231 -4.4241 -4.4223 -4.3643 -4.3607 -3.9334 -3.9334 -3.9088 -3.9085 -2.6750 -2.6743 -2.6378 -2.6373 -2.0504 -2.0489 -2.0360 -2.0345 -1.4797 -1.4797 -1.2465 -1.2462 -0.9109 -0.9105 -0.8887 -0.8881 -0.7537 -0.7523 -0.5272 -0.5258 -0.0453 -0.0452 -0.0196 -0.0189 0.1098 0.1103 0.1447 0.1456 3.4352 3.4359 3.5781 3.5787 6.1786 6.1790 6.2840 6.2842 8.4222 8.4228 8.5059 8.5069 9.6264 9.6269 9.8357 9.8360 10.4385 10.4399 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 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 0.0000 0.0000 k = 0.0000 0.8684-0.4851 ( 8519 PWs) bands (ev): -21.2855 -21.2855 -21.2749 -21.2749 -20.9494 -20.9494 -20.9348 -20.9348 -19.0661 -19.0661 -19.0494 -19.0494 -18.5505 -18.5504 -18.5380 -18.5379 -13.5126 -13.5126 -13.4794 -13.4794 -10.5834 -10.5834 -10.5220 -10.5220 -9.2091 -9.2090 -9.1134 -9.1134 -7.9927 -7.9926 -7.9773 -7.9773 -6.9746 -6.9745 -6.8573 -6.8573 -5.9445 -5.9443 -5.6536 -5.6536 -5.1557 -5.1553 -5.0543 -5.0535 -4.9014 -4.8994 -4.7322 -4.7303 -4.5483 -4.5469 -4.4987 -4.4973 -4.3944 -4.3937 -4.3810 -4.3779 -3.9307 -3.9307 -3.9237 -3.9236 -2.8054 -2.8048 -2.5036 -2.5030 -2.1582 -2.1565 -1.9541 -1.9529 -1.4578 -1.4575 -1.2832 -1.2830 -0.9014 -0.9011 -0.8725 -0.8722 -0.7618 -0.7609 -0.5311 -0.5294 -0.1044 -0.1041 0.0061 0.0073 0.0653 0.0660 0.2309 0.2311 3.4227 3.4232 3.5914 3.5920 6.0900 6.0901 6.3858 6.3862 8.4292 8.4298 8.4892 8.4903 9.6683 9.6685 9.8210 9.8218 10.4894 10.4895 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 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 0.0000 0.0000 k = 0.3333-0.0000-0.0000 ( 8533 PWs) bands (ev): -21.3080 -21.3080 -21.2466 -21.2466 -21.0849 -21.0849 -21.0525 -21.0524 -18.9864 -18.9864 -18.9212 -18.9212 -18.6569 -18.6569 -18.6286 -18.6286 -13.6151 -13.6150 -13.5615 -13.5615 -10.7328 -10.7328 -10.6403 -10.6402 -9.0195 -9.0191 -8.8689 -8.8682 -8.2240 -8.2230 -8.1261 -8.1247 -7.0354 -7.0351 -6.7998 -6.7996 -5.8505 -5.8492 -5.4001 -5.4001 -5.1503 -5.1492 -4.9694 -4.9690 -4.4938 -4.4931 -4.3031 -4.3018 -4.2481 -4.2465 -4.1726 -4.1693 -4.0388 -4.0356 -3.9400 -3.9382 -3.8846 -3.8823 -3.8305 -3.8284 -2.7200 -2.7162 -2.3374 -2.3346 -2.2314 -2.2274 -1.8895 -1.8848 -1.2040 -1.2036 -1.0287 -1.0284 -0.9290 -0.9283 -0.8950 -0.8939 -0.3946 -0.3931 -0.2185 -0.2182 -0.1693 -0.1660 0.0016 0.0027 0.0972 0.1014 0.1575 0.1585 3.6342 3.6342 3.7016 3.7017 6.0384 6.0385 6.1710 6.1711 7.4571 7.4576 8.1011 8.1012 8.1619 8.1621 8.2397 8.2401 9.0961 9.0966 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 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 0.0000 0.0000 k = 0.3333-0.0000 0.2970 ( 8534 PWs) bands (ev): -21.2938 -21.2937 -21.2633 -21.2633 -21.0757 -21.0757 -21.0597 -21.0597 -18.9701 -18.9701 -18.9376 -18.9376 -18.6496 -18.6495 -18.6354 -18.6354 -13.6015 -13.6015 -13.5747 -13.5747 -10.7109 -10.7109 -10.6647 -10.6646 -8.9863 -8.9858 -8.9118 -8.9112 -8.1954 -8.1943 -8.1471 -8.1458 -6.9734 -6.9730 -6.8546 -6.8545 -5.7581 -5.7572 -5.5344 -5.5341 -5.1095 -5.1086 -5.0344 -5.0340 -4.3989 -4.3976 -4.3198 -4.3177 -4.2219 -4.2191 -4.1756 -4.1738 -4.0697 -4.0668 -3.9851 -3.9838 -3.8706 -3.8687 -3.8240 -3.8219 -2.6396 -2.6361 -2.4710 -2.4685 -2.0996 -2.0960 -1.9518 -1.9473 -1.1502 -1.1499 -1.0627 -1.0622 -0.9333 -0.9331 -0.9135 -0.9126 -0.3412 -0.3384 -0.2522 -0.2493 -0.1188 -0.1164 -0.0218 -0.0201 0.0821 0.0858 0.1222 0.1244 3.6535 3.6536 3.6873 3.6873 6.0576 6.0578 6.1246 6.1247 7.7172 7.7178 8.0373 8.0376 8.1612 8.1618 8.3768 8.3775 8.6752 8.6759 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 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 0.0000 0.0000 k = 0.3333 0.2895-0.0627 ( 8539 PWs) bands (ev): -21.2920 -21.2920 -21.2420 -21.2420 -21.0721 -21.0721 -21.0461 -21.0461 -18.9774 -18.9773 -18.9256 -18.9256 -18.6535 -18.6535 -18.6309 -18.6309 -13.5880 -13.5880 -13.5478 -13.5477 -10.7102 -10.7101 -10.6402 -10.6401 -8.9984 -8.9979 -8.8910 -8.8903 -8.2077 -8.2066 -8.1393 -8.1380 -6.9995 -6.9991 -6.8408 -6.8407 -5.7978 -5.7968 -5.5041 -5.5040 -5.1165 -5.1155 -5.0259 -5.0254 -4.5570 -4.5560 -4.3887 -4.3849 -4.3372 -4.3322 -4.2444 -4.2411 -4.1267 -4.1245 -4.0398 -4.0376 -3.9194 -3.9168 -3.8542 -3.8516 -2.6525 -2.6490 -2.4592 -2.4568 -2.1293 -2.1258 -1.9313 -1.9269 -1.2278 -1.2275 -1.0265 -1.0260 -0.9320 -0.9308 -0.8676 -0.8668 -0.5104 -0.5089 -0.3090 -0.3076 -0.1118 -0.1086 -0.0126 -0.0116 0.0891 0.0926 0.1298 0.1316 3.5705 3.5708 3.6802 3.6805 6.1178 6.1180 6.2414 6.2415 7.7360 7.7365 8.0187 8.0193 8.2628 8.2630 8.6449 8.6460 9.3782 9.3791 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 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 0.0000 0.0000 k = 0.3333 0.2895 0.2343 ( 8529 PWs) bands (ev): -21.2895 -21.2895 -21.2443 -21.2443 -21.0717 -21.0716 -21.0469 -21.0469 -18.9766 -18.9766 -18.9258 -18.9258 -18.6534 -18.6534 -18.6314 -18.6314 -13.5894 -13.5894 -13.5461 -13.5461 -10.7121 -10.7120 -10.6374 -10.6374 -9.0103 -9.0098 -8.8767 -8.8760 -8.2191 -8.2181 -8.1296 -8.1282 -7.0346 -7.0342 -6.8123 -6.8121 -5.8633 -5.8620 -5.4176 -5.4176 -5.1520 -5.1509 -4.9730 -4.9727 -4.5052 -4.5041 -4.4201 -4.4186 -4.3271 -4.3254 -4.2631 -4.2608 -4.1138 -4.1113 -4.0597 -4.0581 -3.9639 -3.9615 -3.8374 -3.8351 -2.7394 -2.7355 -2.3336 -2.3307 -2.2266 -2.2227 -1.9004 -1.8956 -1.1663 -1.1659 -1.0551 -1.0543 -0.9395 -0.9384 -0.8974 -0.8966 -0.4556 -0.4530 -0.3398 -0.3377 -0.1312 -0.1287 -0.0132 -0.0130 0.0919 0.0960 0.1530 0.1543 3.6089 3.6093 3.6459 3.6462 6.0883 6.0885 6.2369 6.2370 7.8720 7.8726 7.9766 7.9768 8.4086 8.4089 8.6453 8.6457 8.9722 8.9728 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 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 0.0000 0.0000 k = 0.3333 0.2895-0.3597 ( 8532 PWs) bands (ev): -21.2708 -21.2708 -21.2651 -21.2651 -21.0613 -21.0613 -21.0555 -21.0554 -18.9533 -18.9533 -18.9495 -18.9495 -18.6452 -18.6452 -18.6389 -18.6389 -13.5694 -13.5694 -13.5660 -13.5660 -10.6792 -10.6792 -10.6728 -10.6728 -8.9625 -8.9619 -8.9334 -8.9328 -8.1813 -8.1801 -8.1604 -8.1592 -6.9515 -6.9511 -6.8862 -6.8861 -5.7371 -5.7364 -5.5843 -5.5839 -5.1089 -5.1081 -5.0373 -5.0367 -4.5009 -4.5003 -4.3898 -4.3867 -4.3018 -4.2997 -4.2621 -4.2603 -4.1438 -4.1417 -4.0777 -4.0759 -3.9406 -3.9376 -3.8340 -3.8315 -2.6459 -2.6425 -2.4759 -2.4733 -2.0704 -2.0667 -1.9805 -1.9761 -1.1692 -1.1690 -1.0704 -1.0696 -0.9278 -0.9266 -0.8891 -0.8878 -0.4542 -0.4527 -0.3542 -0.3518 -0.0742 -0.0727 -0.0252 -0.0221 0.0837 0.0872 0.1089 0.1115 3.5890 3.5892 3.6668 3.6672 6.1016 6.1017 6.2371 6.2373 8.0069 8.0079 8.0429 8.0436 8.1766 8.1774 8.6858 8.6871 8.9844 8.9853 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 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 0.0000 0.0000 k = 0.3333 0.5790-0.1254 ( 8503 PWs) bands (ev): -21.2553 -21.2553 -21.2308 -21.2308 -21.0448 -21.0448 -21.0311 -21.0310 -18.9566 -18.9566 -18.9358 -18.9358 -18.6475 -18.6475 -18.6351 -18.6350 -13.5261 -13.5261 -13.5166 -13.5166 -10.6580 -10.6579 -10.6396 -10.6396 -8.9535 -8.9529 -8.9321 -8.9315 -8.1764 -8.1753 -8.1707 -8.1695 -6.9400 -6.9396 -6.9225 -6.9223 -5.7058 -5.7053 -5.6548 -5.6543 -5.1050 -5.1041 -5.0504 -5.0495 -4.8703 -4.8696 -4.6936 -4.6924 -4.4463 -4.4438 -4.3475 -4.3439 -4.2886 -4.2857 -4.2052 -4.2009 -3.9243 -3.9210 -3.8807 -3.8779 -2.6350 -2.6319 -2.5037 -2.5009 -2.0415 -2.0378 -2.0096 -2.0053 -1.3039 -1.3036 -1.0693 -1.0688 -0.9759 -0.9745 -0.8797 -0.8792 -0.6528 -0.6519 -0.4530 -0.4517 -0.0900 -0.0878 -0.0522 -0.0516 0.0853 0.0885 0.1197 0.1225 3.4179 3.4182 3.6092 3.6094 6.2596 6.2599 6.4171 6.4173 8.0812 8.0817 8.1842 8.1849 8.7674 8.7680 9.3627 9.3638 9.7735 9.7742 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 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 0.0000 0.0000 k = 0.3333 0.5790 0.1716 ( 8518 PWs) bands (ev): -21.2613 -21.2612 -21.2235 -21.2235 -21.0488 -21.0487 -21.0284 -21.0284 -18.9670 -18.9670 -18.9249 -18.9249 -18.6506 -18.6506 -18.6326 -18.6325 -13.5384 -13.5384 -13.5041 -13.5041 -10.6776 -10.6776 -10.6183 -10.6182 -8.9932 -8.9927 -8.8874 -8.8867 -8.2114 -8.2103 -8.1401 -8.1388 -7.0206 -7.0202 -6.8494 -6.8493 -5.8486 -5.8476 -5.4978 -5.4978 -5.1303 -5.1291 -5.0106 -5.0099 -4.8154 -4.8145 -4.7130 -4.7129 -4.4506 -4.4488 -4.3510 -4.3503 -4.2820 -4.2795 -4.2099 -4.2067 -3.9941 -3.9907 -3.8626 -3.8598 -2.7018 -2.6981 -2.4300 -2.4276 -2.1527 -2.1493 -1.9318 -1.9271 -1.2447 -1.2444 -1.0796 -1.0781 -0.9852 -0.9838 -0.8903 -0.8897 -0.6130 -0.6110 -0.5087 -0.5069 -0.1208 -0.1185 -0.0259 -0.0253 0.0923 0.0959 0.1386 0.1404 3.4764 3.4768 3.5509 3.5510 6.2647 6.2648 6.3818 6.3820 8.0852 8.0855 8.1504 8.1513 8.9412 8.9415 9.2327 9.2334 9.6264 9.6273 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 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 0.0000 0.0000 k = 0.3333 0.5790-0.4224 ( 8534 PWs) bands (ev): -21.2500 -21.2500 -21.2356 -21.2356 -21.0451 -21.0450 -21.0315 -21.0314 -18.9572 -18.9572 -18.9345 -18.9345 -18.6486 -18.6486 -18.6346 -18.6346 -13.5338 -13.5338 -13.5085 -13.5085 -10.6695 -10.6695 -10.6269 -10.6268 -8.9912 -8.9907 -8.8906 -8.8899 -8.2112 -8.2101 -8.1390 -8.1377 -7.0297 -7.0292 -6.8423 -6.8420 -5.8672 -5.8661 -5.4608 -5.4606 -5.1561 -5.1550 -4.9804 -4.9797 -4.8068 -4.8065 -4.7174 -4.7163 -4.4278 -4.4246 -4.3657 -4.3648 -4.3077 -4.3056 -4.2356 -4.2334 -3.9946 -3.9913 -3.8347 -3.8323 -2.7676 -2.7637 -2.3329 -2.3304 -2.2028 -2.1992 -1.9271 -1.9222 -1.2249 -1.2247 -1.1339 -1.1333 -0.9595 -0.9583 -0.8730 -0.8718 -0.6248 -0.6237 -0.5169 -0.5147 -0.1160 -0.1131 -0.0290 -0.0287 0.0920 0.0963 0.1563 0.1574 3.4553 3.4554 3.5739 3.5743 6.2260 6.2260 6.4268 6.4271 8.1037 8.1042 8.2146 8.2152 8.8538 8.8544 9.2717 9.2722 9.7012 9.7014 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 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 0.0000 0.0000 k = 0.3333 0.8684-0.1881 ( 8507 PWs) bands (ev): -21.2265 -21.2265 -21.2193 -21.2193 -21.0282 -21.0282 -21.0146 -21.0146 -18.9471 -18.9471 -18.9368 -18.9368 -18.6480 -18.6480 -18.6339 -18.6339 -13.4921 -13.4921 -13.4743 -13.4743 -10.6410 -10.6409 -10.6126 -10.6126 -8.9790 -8.9785 -8.8973 -8.8966 -8.2086 -8.2075 -8.1470 -8.1457 -7.0226 -7.0220 -6.8686 -6.8683 -5.8357 -5.8347 -5.5045 -5.5043 -5.1652 -5.1629 -5.1191 -5.1173 -5.0048 -5.0029 -4.9217 -4.9193 -4.6182 -4.6166 -4.5230 -4.5218 -4.3402 -4.3386 -4.2186 -4.2163 -3.9761 -3.9725 -3.8364 -3.8340 -2.7666 -2.7629 -2.3514 -2.3489 -2.1683 -2.1652 -1.9483 -1.9434 -1.3770 -1.3767 -1.1229 -1.1226 -1.0736 -1.0730 -0.9107 -0.9103 -0.7478 -0.7473 -0.5125 -0.5114 -0.1565 -0.1535 -0.0475 -0.0470 0.0876 0.0916 0.1676 0.1690 3.2905 3.2906 3.5359 3.5359 6.3256 6.3258 6.5482 6.5484 8.1971 8.1975 8.3429 8.3433 9.5106 9.5108 9.9459 9.9462 10.1235 10.1239 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 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 0.0000 0.0000 k = 0.3333 0.8684 0.1090 ( 8511 PWs) bands (ev): -21.2294 -21.2294 -21.2164 -21.2164 -21.0250 -21.0250 -21.0178 -21.0178 -18.9479 -18.9479 -18.9363 -18.9363 -18.6440 -18.6439 -18.6376 -18.6376 -13.4858 -13.4858 -13.4807 -13.4806 -10.6320 -10.6320 -10.6220 -10.6220 -8.9462 -8.9456 -8.9336 -8.9330 -8.1785 -8.1773 -8.1745 -8.1733 -6.9451 -6.9449 -6.9424 -6.9421 -5.7070 -5.7066 -5.6941 -5.6938 -5.0921 -5.0902 -5.0748 -5.0742 -5.0509 -5.0494 -4.9438 -4.9434 -4.6023 -4.6016 -4.5331 -4.5324 -4.3001 -4.2979 -4.2457 -4.2425 -3.9307 -3.9274 -3.9222 -3.9190 -2.6033 -2.6001 -2.5571 -2.5540 -2.0348 -2.0308 -2.0248 -2.0207 -1.3119 -1.3114 -1.1611 -1.1599 -1.0308 -1.0298 -0.9162 -0.9159 -0.7292 -0.7286 -0.5924 -0.5914 -0.0902 -0.0880 -0.0547 -0.0529 0.0965 0.0995 0.1137 0.1166 3.3541 3.3543 3.4685 3.4686 6.3894 6.3898 6.4614 6.4616 8.2242 8.2246 8.2864 8.2873 9.6115 9.6117 9.8529 9.8538 10.1965 10.1967 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 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 0.0000 0.0000 k = 0.3333 0.8684-0.4851 ( 8500 PWs) bands (ev): -21.2284 -21.2284 -21.2170 -21.2170 -21.0276 -21.0276 -21.0156 -21.0156 -18.9513 -18.9512 -18.9325 -18.9325 -18.6472 -18.6471 -18.6348 -18.6348 -13.4943 -13.4943 -13.4720 -13.4720 -10.6451 -10.6450 -10.6080 -10.6080 -8.9816 -8.9811 -8.8947 -8.8940 -8.2098 -8.2087 -8.1460 -8.1447 -7.0249 -7.0244 -6.8684 -6.8681 -5.8510 -5.8501 -5.5153 -5.5152 -5.1486 -5.1469 -5.0505 -5.0501 -5.0062 -5.0042 -4.9479 -4.9463 -4.5956 -4.5947 -4.5483 -4.5475 -4.3184 -4.3160 -4.2472 -4.2450 -3.9935 -3.9898 -3.8558 -3.8532 -2.7470 -2.7431 -2.3903 -2.3878 -2.1591 -2.1560 -1.9474 -1.9425 -1.2981 -1.2975 -1.1878 -1.1871 -1.0162 -1.0160 -0.9173 -0.9164 -0.7241 -0.7235 -0.5999 -0.5985 -0.1280 -0.1251 -0.0354 -0.0350 0.0910 0.0950 0.1548 0.1561 3.3462 3.3463 3.4772 3.4776 6.3443 6.3444 6.5070 6.5073 8.2149 8.2153 8.3135 8.3136 9.5771 9.5775 9.7979 9.7981 10.2453 10.2463 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 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 0.0000 0.0000 the Fermi energy is 2.5377 ev ! total energy = -367.90127978 Ry Harris-Foulkes estimate = -367.90127978 Ry estimated scf accuracy < 1.9E-09 Ry The total energy is the sum of the following terms: one-electron contribution = -229.71925255 Ry hartree contribution = 150.39770724 Ry xc contribution = -102.76564694 Ry ewald contribution = -185.81408753 Ry smearing contrib. (-TS) = 0.00000000 Ry convergence has been achieved in 16 iterations Writing output data file HCO.save init_run : 6.78s CPU 3.71s WALL ( 1 calls) electrons : 248.13s CPU 143.52s WALL ( 1 calls) Called by init_run: wfcinit : 5.58s CPU 2.93s WALL ( 1 calls) potinit : 0.38s CPU 0.24s WALL ( 1 calls) Called by electrons: c_bands : 221.08s CPU 129.02s WALL ( 16 calls) sum_band : 25.49s CPU 13.66s WALL ( 16 calls) v_of_rho : 0.26s CPU 0.13s WALL ( 17 calls) v_h : 0.00s CPU 0.01s WALL ( 17 calls) v_xc : 0.26s CPU 0.12s WALL ( 17 calls) newd : 0.91s CPU 0.47s WALL ( 17 calls) mix_rho : 0.20s CPU 0.12s WALL ( 16 calls) Called by c_bands: init_us_2 : 0.70s CPU 0.41s WALL ( 726 calls) cegterg : 215.62s CPU 126.13s WALL ( 352 calls) Called by sum_band: sum_band:bec : 1.92s CPU 0.98s WALL ( 352 calls) addusdens : 0.70s CPU 0.37s WALL ( 16 calls) Called by *egterg: h_psi : 108.54s CPU 60.74s WALL ( 1514 calls) s_psi : 14.64s CPU 7.72s WALL ( 1514 calls) g_psi : 0.36s CPU 0.21s WALL ( 1140 calls) cdiaghg : 57.05s CPU 36.67s WALL ( 1492 calls) cegterg:over : 14.77s CPU 8.63s WALL ( 1140 calls) cegterg:upda : 11.22s CPU 6.51s WALL ( 1140 calls) cegterg:last : 3.07s CPU 2.43s WALL ( 371 calls) cdiaghg:chol : 3.40s CPU 2.19s WALL ( 1492 calls) cdiaghg:inve : 2.44s CPU 1.59s WALL ( 1492 calls) cdiaghg:para : 4.14s CPU 2.74s WALL ( 2984 calls) Called by h_psi: h_psi:vloc : 76.30s CPU 43.32s WALL ( 1514 calls) h_psi:vnl : 31.76s CPU 17.13s WALL ( 1514 calls) add_vuspsi : 15.71s CPU 8.45s WALL ( 1514 calls) General routines calbec : 22.02s CPU 11.77s WALL ( 1866 calls) fft : 0.49s CPU 0.30s WALL ( 511 calls) ffts : 0.09s CPU 0.03s WALL ( 132 calls) fftw : 80.50s CPU 45.47s WALL ( 499660 calls) interpolate : 0.20s CPU 0.10s WALL ( 132 calls) Parallel routines fft_scatter : 49.28s CPU 27.83s WALL ( 500303 calls) PWSCF : 4m19.28s CPU 2m34.02s WALL This run was terminated on: 0:30:55 4Aug2017 =------------------------------------------------------------------------------= JOB DONE. =------------------------------------------------------------------------------=