Program PWSCF v.5.4.0 starts on 4Aug2017 at 0:26: 6 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 40 11 4395 1904 286 Max 72 41 12 4401 1926 291 Sum 2571 1475 421 158305 69041 10391 bravais-lattice index = 14 lattice parameter (alat) = 7.0035 a.u. unit-cell volume = 1585.8489 (a.u.)^3 number of atoms/cell = 24 number of atomic types = 3 number of electrons = 80.00 number of Kohn-Sham states= 96 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)= 7.003513 celldm(2)= 2.015272 celldm(3)= 2.302960 celldm(4)= 0.058958 celldm(5)= 0.078633 celldm(6)= 0.035074 crystal axes: (cart. coord. in units of alat) a(1) = ( 1.000000 0.000000 0.000000 ) a(2) = ( 0.070683 2.014032 0.000000 ) a(3) = ( 0.181089 0.129506 2.292174 ) reciprocal axes: (cart. coord. in units 2 pi/alat) b(1) = ( 1.000000 -0.035096 -0.077020 ) b(2) = ( 0.000000 0.496516 -0.028053 ) b(3) = ( 0.000000 0.000000 0.436267 ) 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., 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= 32 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 0.1454224), wk = 0.0317460 k( 3) = ( 0.0000000 0.1655055 -0.0093509), wk = 0.0317460 k( 4) = ( 0.0000000 0.1655055 0.1360715), wk = 0.0317460 k( 5) = ( 0.0000000 0.1655055 -0.1547733), wk = 0.0317460 k( 6) = ( 0.1428571 -0.0050136 -0.0110029), wk = 0.0317460 k( 7) = ( 0.1428571 -0.0050136 0.1344195), wk = 0.0317460 k( 8) = ( 0.1428571 -0.0050136 -0.1564253), wk = 0.0317460 k( 9) = ( 0.1428571 0.1604918 -0.0203538), wk = 0.0317460 k( 10) = ( 0.1428571 0.1604918 0.1250686), wk = 0.0317460 k( 11) = ( 0.1428571 0.1604918 -0.1657762), wk = 0.0317460 k( 12) = ( 0.1428571 -0.1705191 -0.0016520), wk = 0.0317460 k( 13) = ( 0.1428571 -0.1705191 0.1437704), wk = 0.0317460 k( 14) = ( 0.1428571 -0.1705191 -0.1470743), wk = 0.0317460 k( 15) = ( 0.2857143 -0.0100273 -0.0220058), wk = 0.0317460 k( 16) = ( 0.2857143 -0.0100273 0.1234166), wk = 0.0317460 k( 17) = ( 0.2857143 -0.0100273 -0.1674282), wk = 0.0317460 k( 18) = ( 0.2857143 0.1554782 -0.0313567), wk = 0.0317460 k( 19) = ( 0.2857143 0.1554782 0.1140657), wk = 0.0317460 k( 20) = ( 0.2857143 0.1554782 -0.1767791), wk = 0.0317460 k( 21) = ( 0.2857143 -0.1755328 -0.0126549), wk = 0.0317460 k( 22) = ( 0.2857143 -0.1755328 0.1327675), wk = 0.0317460 k( 23) = ( 0.2857143 -0.1755328 -0.1580772), wk = 0.0317460 k( 24) = ( 0.4285714 -0.0150409 -0.0330087), wk = 0.0317460 k( 25) = ( 0.4285714 -0.0150409 0.1124137), wk = 0.0317460 k( 26) = ( 0.4285714 -0.0150409 -0.1784311), wk = 0.0317460 k( 27) = ( 0.4285714 0.1504645 -0.0423596), wk = 0.0317460 k( 28) = ( 0.4285714 0.1504645 0.1030628), wk = 0.0317460 k( 29) = ( 0.4285714 0.1504645 -0.1877820), wk = 0.0317460 k( 30) = ( 0.4285714 -0.1805464 -0.0236578), wk = 0.0317460 k( 31) = ( 0.4285714 -0.1805464 0.1217646), wk = 0.0317460 k( 32) = ( 0.4285714 -0.1805464 -0.1690801), wk = 0.0317460 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 0.3333333 0.0000000), wk = 0.0317460 k( 4) = ( 0.0000000 0.3333333 0.3333333), wk = 0.0317460 k( 5) = ( 0.0000000 0.3333333 -0.3333333), wk = 0.0317460 k( 6) = ( 0.1428571 -0.0000000 0.0000000), wk = 0.0317460 k( 7) = ( 0.1428571 -0.0000000 0.3333333), wk = 0.0317460 k( 8) = ( 0.1428571 -0.0000000 -0.3333333), wk = 0.0317460 k( 9) = ( 0.1428571 0.3333333 0.0000000), wk = 0.0317460 k( 10) = ( 0.1428571 0.3333333 0.3333333), wk = 0.0317460 k( 11) = ( 0.1428571 0.3333333 -0.3333333), wk = 0.0317460 k( 12) = ( 0.1428571 -0.3333333 0.0000000), wk = 0.0317460 k( 13) = ( 0.1428571 -0.3333333 0.3333333), wk = 0.0317460 k( 14) = ( 0.1428571 -0.3333333 -0.3333333), wk = 0.0317460 k( 15) = ( 0.2857143 -0.0000000 0.0000000), wk = 0.0317460 k( 16) = ( 0.2857143 -0.0000000 0.3333333), wk = 0.0317460 k( 17) = ( 0.2857143 -0.0000000 -0.3333333), wk = 0.0317460 k( 18) = ( 0.2857143 0.3333333 -0.0000000), wk = 0.0317460 k( 19) = ( 0.2857143 0.3333333 0.3333333), wk = 0.0317460 k( 20) = ( 0.2857143 0.3333333 -0.3333333), wk = 0.0317460 k( 21) = ( 0.2857143 -0.3333333 0.0000000), wk = 0.0317460 k( 22) = ( 0.2857143 -0.3333333 0.3333333), wk = 0.0317460 k( 23) = ( 0.2857143 -0.3333333 -0.3333333), wk = 0.0317460 k( 24) = ( 0.4285714 -0.0000000 0.0000000), wk = 0.0317460 k( 25) = ( 0.4285714 -0.0000000 0.3333333), wk = 0.0317460 k( 26) = ( 0.4285714 -0.0000000 -0.3333333), wk = 0.0317460 k( 27) = ( 0.4285714 0.3333333 -0.0000000), wk = 0.0317460 k( 28) = ( 0.4285714 0.3333333 0.3333333), wk = 0.0317460 k( 29) = ( 0.4285714 0.3333333 -0.3333333), wk = 0.0317460 k( 30) = ( 0.4285714 -0.3333333 0.0000000), wk = 0.0317460 k( 31) = ( 0.4285714 -0.3333333 0.3333333), wk = 0.0317460 k( 32) = ( 0.4285714 -0.3333333 -0.3333333), wk = 0.0317460 Dense grid: 158305 G-vectors FFT dimensions: ( 45, 81, 96) Smooth grid: 69041 G-vectors FFT dimensions: ( 32, 64, 72) Largest allocated arrays est. size (Mb) dimensions Kohn-Sham Wavefunctions 0.71 Mb ( 488, 96) NL pseudopotentials 0.89 Mb ( 244, 240) Each V/rho on FFT grid 0.17 Mb ( 10935) Each G-vector array 0.03 Mb ( 4400) G-vector shells 0.03 Mb ( 4354) Largest temporary arrays est. size (Mb) dimensions Auxiliary wavefunctions 2.86 Mb ( 488, 384) Each subspace H/S matrix 0.14 Mb ( 96, 96) Each matrix 0.70 Mb ( 240, 2, 96) Arrays for rho mixing 1.33 Mb ( 10935, 8) Check: negative/imaginary core charge= -0.000009 0.000000 Initial potential from superposition of free atoms starting charge 79.99942, renormalised to 80.00000 Starting wfc are 144 randomized atomic wfcs total cpu time spent up to now is 5.8 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 = 3.6 total cpu time spent up to now is 19.2 secs total energy = -286.71612562 Ry Harris-Foulkes estimate = -288.83678992 Ry estimated scf accuracy < 3.29215177 Ry iteration # 2 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 4.12E-03, avg # of iterations = 3.5 total cpu time spent up to now is 33.3 secs total energy = -287.14163617 Ry Harris-Foulkes estimate = -288.14373663 Ry estimated scf accuracy < 1.79830698 Ry iteration # 3 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.25E-03, avg # of iterations = 3.2 total cpu time spent up to now is 44.9 secs total energy = -287.58175036 Ry Harris-Foulkes estimate = -287.74423647 Ry estimated scf accuracy < 0.33747751 Ry iteration # 4 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 4.22E-04, avg # of iterations = 3.5 total cpu time spent up to now is 55.9 secs total energy = -287.64772782 Ry Harris-Foulkes estimate = -287.68233974 Ry estimated scf accuracy < 0.07551760 Ry iteration # 5 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 9.44E-05, avg # of iterations = 4.8 total cpu time spent up to now is 67.7 secs total energy = -287.66537692 Ry Harris-Foulkes estimate = -287.66775704 Ry estimated scf accuracy < 0.00516449 Ry iteration # 6 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 6.46E-06, avg # of iterations = 5.0 total cpu time spent up to now is 81.8 secs total energy = -287.66686934 Ry Harris-Foulkes estimate = -287.66731777 Ry estimated scf accuracy < 0.00089566 Ry iteration # 7 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.12E-06, avg # of iterations = 3.6 total cpu time spent up to now is 93.0 secs total energy = -287.66709493 Ry Harris-Foulkes estimate = -287.66715093 Ry estimated scf accuracy < 0.00013890 Ry iteration # 8 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.74E-07, avg # of iterations = 2.9 total cpu time spent up to now is 102.7 secs total energy = -287.66712328 Ry Harris-Foulkes estimate = -287.66712738 Ry estimated scf accuracy < 0.00000829 Ry iteration # 9 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.04E-08, avg # of iterations = 3.0 total cpu time spent up to now is 115.2 secs total energy = -287.66712690 Ry Harris-Foulkes estimate = -287.66712763 Ry estimated scf accuracy < 0.00000167 Ry iteration # 10 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.08E-09, avg # of iterations = 3.0 total cpu time spent up to now is 125.9 secs total energy = -287.66712723 Ry Harris-Foulkes estimate = -287.66712740 Ry estimated scf accuracy < 0.00000042 Ry iteration # 11 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 5.22E-10, avg # of iterations = 3.0 total cpu time spent up to now is 135.2 secs total energy = -287.66712730 Ry Harris-Foulkes estimate = -287.66712730 Ry estimated scf accuracy < 0.00000002 Ry iteration # 12 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.90E-11, avg # of iterations = 4.0 total cpu time spent up to now is 149.1 secs End of self-consistent calculation k = 0.0000 0.0000 0.0000 ( 8649 PWs) bands (ev): -21.7004 -21.7004 -21.1959 -21.1959 -19.3761 -19.3761 -18.8652 -18.8652 -15.5249 -15.5249 -14.0453 -14.0453 -12.7663 -12.7663 -12.5459 -12.5459 -11.2915 -11.2915 -10.3954 -10.3954 -10.0451 -10.0451 -8.7810 -8.7810 -8.6790 -8.6790 -8.4323 -8.4323 -6.6989 -6.6989 -6.5369 -6.5369 -5.9300 -5.9300 -5.5964 -5.5964 -5.1225 -5.1225 -4.8207 -4.8207 -4.6593 -4.6593 -4.2467 -4.2467 -4.2253 -4.2253 -4.0687 -4.0687 -3.8510 -3.8510 -3.0819 -3.0819 -2.9854 -2.9854 -2.7820 -2.7820 -2.3866 -2.3866 -1.9790 -1.9790 -1.8604 -1.8604 -1.5036 -1.5036 -1.1080 -1.1080 -0.8861 -0.8861 -0.7971 -0.7971 -0.0203 -0.0203 0.1008 0.1008 0.4759 0.4759 0.5215 0.5215 1.7902 1.7902 3.5617 3.5617 4.0808 4.0808 4.8875 4.8875 5.9091 5.9091 6.5746 6.5746 7.8781 7.8781 8.3910 8.3911 8.4727 8.4727 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 0.0000 0.0000 0.0000 0.0000 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 0.1454 ( 8620 PWs) bands (ev): -21.7003 -21.7003 -21.1960 -21.1960 -19.3764 -19.3764 -18.8650 -18.8650 -15.5175 -15.5175 -14.0906 -14.0906 -12.7764 -12.7764 -12.4115 -12.4115 -11.2552 -11.2552 -10.7959 -10.7959 -9.7249 -9.7249 -8.8966 -8.8966 -8.6784 -8.6784 -8.2592 -8.2592 -6.9101 -6.9101 -6.7188 -6.7188 -5.6862 -5.6862 -5.4269 -5.4269 -5.0275 -5.0275 -4.8832 -4.8832 -4.6574 -4.6574 -4.3770 -4.3770 -4.1752 -4.1752 -4.0698 -4.0698 -3.8047 -3.8047 -3.2337 -3.2337 -3.0284 -3.0284 -2.6647 -2.6647 -2.3669 -2.3669 -2.1727 -2.1727 -1.8331 -1.8331 -1.4312 -1.4312 -1.1703 -1.1703 -1.0118 -1.0118 -0.6189 -0.6189 0.0479 0.0479 0.1400 0.1400 0.4551 0.4551 0.4901 0.4901 1.7712 1.7712 3.5327 3.5327 4.0607 4.0607 4.9343 4.9343 6.0918 6.0918 6.5234 6.5234 7.7885 7.7885 8.0200 8.0200 8.5251 8.5251 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 0.0000 0.0000 0.0000 0.0000 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 0.1655-0.0094 ( 8643 PWs) bands (ev): -21.6999 -21.6999 -21.1965 -21.1965 -19.3769 -19.3769 -18.8645 -18.8645 -15.5189 -15.5189 -14.0871 -14.0871 -12.7736 -12.7736 -12.4235 -12.4235 -11.2721 -11.2721 -10.7742 -10.7742 -9.7414 -9.7414 -8.8189 -8.8189 -8.6211 -8.6211 -8.3221 -8.3221 -6.9782 -6.9782 -6.6328 -6.6328 -5.9042 -5.9042 -5.3300 -5.3300 -5.2024 -5.2024 -4.7285 -4.7285 -4.6857 -4.6857 -4.3035 -4.3035 -4.2336 -4.2336 -4.1215 -4.1215 -3.8243 -3.8243 -3.0682 -3.0682 -2.9764 -2.9764 -2.6080 -2.6080 -2.3808 -2.3808 -2.1104 -2.1104 -1.9121 -1.9121 -1.5330 -1.5330 -1.1335 -1.1335 -1.0116 -1.0116 -0.6766 -0.6766 0.0436 0.0436 0.1707 0.1707 0.4476 0.4476 0.5356 0.5356 1.7656 1.7656 3.4932 3.4932 4.0666 4.0666 4.9454 4.9454 6.1268 6.1268 6.5535 6.5535 7.7517 7.7517 8.1762 8.1762 8.3851 8.3851 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 0.0000 0.0000 0.0000 0.0000 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 0.1655 0.1361 ( 8639 PWs) bands (ev): -21.6998 -21.6998 -21.1965 -21.1965 -19.3771 -19.3771 -18.8643 -18.8643 -15.5232 -15.5232 -14.0578 -14.0578 -12.7795 -12.7795 -12.5292 -12.5292 -11.2363 -11.2363 -10.4129 -10.4129 -10.0252 -10.0252 -8.8844 -8.8844 -8.6979 -8.6979 -8.3949 -8.3949 -6.8479 -6.8479 -6.4887 -6.4887 -5.7194 -5.7194 -5.6799 -5.6799 -5.0434 -5.0434 -4.7765 -4.7765 -4.6355 -4.6355 -4.2538 -4.2538 -4.1516 -4.1516 -4.0966 -4.0966 -3.7713 -3.7713 -3.1821 -3.1821 -3.1533 -3.1533 -2.9555 -2.9555 -2.3899 -2.3899 -1.9575 -1.9575 -1.8645 -1.8645 -1.3863 -1.3863 -1.1421 -1.1421 -0.9059 -0.9059 -0.7266 -0.7266 0.0074 0.0074 0.1112 0.1112 0.5017 0.5017 0.5310 0.5310 1.7591 1.7591 3.5698 3.5698 4.0528 4.0528 4.9363 4.9363 6.0073 6.0073 6.5829 6.5829 7.9492 7.9492 8.2336 8.2336 8.3267 8.3267 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 0.0000 0.0000 0.0000 0.0000 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 0.1655-0.1548 ( 8634 PWs) bands (ev): -21.6998 -21.6998 -21.1965 -21.1965 -19.3771 -19.3771 -18.8643 -18.8643 -15.5175 -15.5175 -14.0946 -14.0946 -12.7811 -12.7811 -12.4084 -12.4084 -11.2342 -11.2342 -10.7967 -10.7967 -9.7177 -9.7177 -8.9179 -8.9179 -8.6627 -8.6627 -8.2611 -8.2611 -6.9614 -6.9614 -6.7307 -6.7307 -5.6645 -5.6645 -5.4529 -5.4529 -5.0626 -5.0626 -4.7672 -4.7672 -4.6065 -4.6065 -4.3652 -4.3652 -4.2122 -4.2122 -4.1377 -4.1377 -3.7600 -3.7600 -3.2349 -3.2349 -3.0720 -3.0720 -2.7050 -2.7050 -2.3700 -2.3700 -2.1152 -2.1152 -1.8668 -1.8668 -1.4079 -1.4079 -1.1783 -1.1783 -1.0116 -1.0116 -0.6327 -0.6327 0.0600 0.0600 0.1476 0.1476 0.4540 0.4540 0.5406 0.5406 1.7503 1.7503 3.5154 3.5154 4.0513 4.0513 4.9652 4.9652 6.1658 6.1658 6.5289 6.5289 7.7325 7.7325 8.1498 8.1498 8.3056 8.3056 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 0.0000 0.0000 0.0000 0.0000 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 = 0.1429-0.0050-0.0110 ( 8643 PWs) bands (ev): -21.6891 -21.6891 -21.1914 -21.1914 -19.3690 -19.3690 -18.8628 -18.8628 -15.4938 -15.4938 -14.0336 -14.0336 -12.7383 -12.7383 -12.5116 -12.5116 -11.2742 -11.2742 -10.5183 -10.5183 -9.9423 -9.9423 -8.7821 -8.7821 -8.6463 -8.6463 -8.4129 -8.4129 -6.7399 -6.7399 -6.5842 -6.5842 -5.9184 -5.9184 -5.5443 -5.5443 -5.1271 -5.1271 -4.8266 -4.8266 -4.7016 -4.7016 -4.4387 -4.4387 -4.2200 -4.2200 -4.1301 -4.1301 -3.8423 -3.8423 -3.1061 -3.1061 -3.0030 -3.0030 -2.7859 -2.7859 -2.5667 -2.5667 -2.0138 -2.0138 -1.8830 -1.8830 -1.5180 -1.5180 -1.1894 -1.1894 -1.0288 -1.0288 -0.7784 -0.7784 0.0049 0.0049 0.0928 0.0928 0.2603 0.2603 0.4755 0.4755 1.6758 1.6758 3.6235 3.6235 4.2132 4.2132 4.9029 4.9029 6.0036 6.0036 6.3576 6.3576 7.9879 7.9879 8.3851 8.3851 8.6989 8.6989 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 0.0000 0.0000 0.0000 0.0000 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 = 0.1429-0.0050 0.1344 ( 8648 PWs) bands (ev): -21.6890 -21.6890 -21.1915 -21.1915 -19.3692 -19.3692 -18.8625 -18.8625 -15.4859 -15.4859 -14.0817 -14.0817 -12.7479 -12.7479 -12.3610 -12.3610 -11.2321 -11.2321 -10.8948 -10.8948 -9.6582 -9.6582 -8.9176 -8.9176 -8.6536 -8.6536 -8.1825 -8.1825 -7.0137 -7.0137 -6.7466 -6.7466 -5.6465 -5.6465 -5.3877 -5.3877 -5.0579 -5.0579 -4.8845 -4.8845 -4.6542 -4.6542 -4.4785 -4.4785 -4.3057 -4.3057 -4.1223 -4.1223 -3.7970 -3.7970 -3.2672 -3.2672 -3.0615 -3.0615 -2.6774 -2.6774 -2.4083 -2.4083 -2.3152 -2.3152 -1.8541 -1.8541 -1.4576 -1.4576 -1.2397 -1.2397 -1.0878 -1.0878 -0.6559 -0.6559 0.0491 0.0491 0.1592 0.1592 0.2646 0.2646 0.4080 0.4080 1.6533 1.6533 3.5958 3.5958 4.1937 4.1937 4.9466 4.9466 6.1945 6.1945 6.3152 6.3152 7.7337 7.7337 8.3638 8.3638 8.7586 8.7586 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 0.0000 0.0000 0.0000 0.0000 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 = 0.1429-0.0050-0.1564 ( 8628 PWs) bands (ev): -21.6890 -21.6890 -21.1914 -21.1914 -19.3691 -19.3691 -18.8626 -18.8626 -15.4902 -15.4902 -14.0533 -14.0533 -12.7468 -12.7468 -12.4670 -12.4670 -11.2401 -11.2401 -10.6178 -10.6178 -9.8656 -9.8656 -8.8636 -8.8636 -8.6702 -8.6702 -8.3618 -8.3618 -6.8160 -6.8160 -6.6088 -6.6088 -5.7271 -5.7271 -5.5568 -5.5568 -5.0675 -5.0675 -4.8531 -4.8531 -4.6787 -4.6787 -4.4689 -4.4689 -4.1903 -4.1903 -4.1088 -4.1088 -3.8054 -3.8054 -3.1983 -3.1983 -3.0687 -3.0687 -2.8836 -2.8836 -2.5643 -2.5643 -2.0921 -2.0921 -1.8669 -1.8669 -1.4421 -1.4421 -1.1944 -1.1944 -0.9705 -0.9705 -0.7523 -0.7523 -0.0102 -0.0102 0.1010 0.1010 0.2390 0.2390 0.4951 0.4951 1.6692 1.6692 3.6566 3.6566 4.1544 4.1544 4.9191 4.9191 6.1307 6.1307 6.3400 6.3400 7.9095 7.9095 8.1585 8.1585 8.6724 8.6725 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 0.0000 0.0000 0.0000 0.0000 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 = 0.1429 0.1605-0.0204 ( 8633 PWs) bands (ev): -21.6887 -21.6887 -21.1917 -21.1917 -19.3695 -19.3695 -18.8623 -18.8623 -15.4917 -15.4917 -14.0478 -14.0478 -12.7447 -12.7447 -12.4811 -12.4811 -11.2591 -11.2591 -10.5981 -10.5981 -9.8740 -9.8740 -8.7871 -8.7871 -8.6294 -8.6294 -8.3991 -8.3991 -6.8453 -6.8453 -6.5860 -6.5860 -5.8985 -5.8985 -5.4975 -5.4975 -5.1509 -5.1509 -4.8024 -4.8024 -4.7042 -4.7042 -4.4195 -4.4195 -4.2578 -4.2578 -4.1161 -4.1161 -3.8288 -3.8288 -3.1032 -3.1032 -3.0298 -3.0298 -2.7772 -2.7772 -2.6060 -2.6060 -2.0028 -2.0028 -1.8836 -1.8836 -1.5299 -1.5299 -1.1870 -1.1870 -0.9737 -0.9737 -0.8082 -0.8082 0.0017 0.0017 0.1312 0.1312 0.2586 0.2586 0.5028 0.5028 1.6573 1.6573 3.6250 3.6250 4.1467 4.1467 4.9509 4.9509 6.1005 6.1005 6.3411 6.3411 8.0040 8.0040 8.3368 8.3368 8.6099 8.6099 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 0.0000 0.0000 0.0000 0.0000 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 = 0.1429 0.1605 0.1251 ( 8645 PWs) bands (ev): -21.6887 -21.6887 -21.1918 -21.1918 -19.3697 -19.3697 -18.8621 -18.8621 -15.4920 -15.4920 -14.0451 -14.0451 -12.7519 -12.7519 -12.4964 -12.4964 -11.2232 -11.2232 -10.5343 -10.5343 -9.9205 -9.9205 -8.8795 -8.8795 -8.6665 -8.6665 -8.3731 -8.3731 -6.8538 -6.8538 -6.5588 -6.5588 -5.7048 -5.7048 -5.6330 -5.6330 -5.0332 -5.0332 -4.8319 -4.8319 -4.7219 -4.7219 -4.3168 -4.3168 -4.2442 -4.2442 -4.1409 -4.1409 -3.7771 -3.7771 -3.2254 -3.2254 -3.1676 -3.1676 -2.9177 -2.9177 -2.5888 -2.5888 -2.0217 -2.0217 -1.8281 -1.8281 -1.4162 -1.4162 -1.2211 -1.2211 -1.0366 -1.0366 -0.6992 -0.6992 0.0332 0.0332 0.0992 0.0992 0.2901 0.2901 0.4822 0.4822 1.6382 1.6382 3.6219 3.6219 4.1919 4.1919 4.9469 4.9469 6.0481 6.0481 6.3503 6.3503 8.1874 8.1874 8.3065 8.3065 8.5833 8.5833 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 0.0000 0.0000 0.0000 0.0000 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 = 0.1429 0.1605-0.1658 ( 8623 PWs) bands (ev): -21.6886 -21.6886 -21.1918 -21.1918 -19.3697 -19.3697 -18.8621 -18.8621 -15.4852 -15.4852 -14.0872 -14.0872 -12.7523 -12.7523 -12.3575 -12.3575 -11.2202 -11.2202 -10.8851 -10.8851 -9.6633 -9.6633 -8.9189 -8.9189 -8.6259 -8.6259 -8.2119 -8.2119 -7.0410 -7.0410 -6.7368 -6.7368 -5.6801 -5.6801 -5.3408 -5.3408 -5.1258 -5.1258 -4.8131 -4.8131 -4.6416 -4.6416 -4.4909 -4.4909 -4.2733 -4.2733 -4.2146 -4.2146 -3.7799 -3.7799 -3.2010 -3.2010 -3.1022 -3.1022 -2.6694 -2.6694 -2.4466 -2.4466 -2.2901 -2.2901 -1.8719 -1.8719 -1.4474 -1.4474 -1.2230 -1.2230 -1.1144 -1.1144 -0.6400 -0.6400 0.0448 0.0448 0.1326 0.1326 0.3430 0.3430 0.4254 0.4254 1.6359 1.6359 3.5491 3.5491 4.2164 4.2164 4.9478 4.9478 6.2326 6.2326 6.3149 6.3149 7.8410 7.8410 8.2311 8.2311 8.8752 8.8752 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 0.0000 0.0000 0.0000 0.0000 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 = 0.1429-0.1705-0.0017 ( 8630 PWs) bands (ev): -21.6886 -21.6886 -21.1919 -21.1919 -19.3697 -19.3697 -18.8621 -18.8621 -15.4872 -15.4872 -14.0785 -14.0785 -12.7453 -12.7453 -12.3728 -12.3728 -11.2488 -11.2488 -10.8737 -10.8737 -9.6771 -9.6771 -8.8390 -8.8390 -8.5962 -8.5962 -8.2482 -8.2482 -7.0804 -7.0804 -6.6502 -6.6502 -5.8723 -5.8723 -5.3120 -5.3120 -5.2116 -5.2116 -4.7263 -4.7263 -4.6514 -4.6514 -4.4352 -4.4352 -4.3336 -4.3336 -4.2146 -4.2146 -3.8202 -3.8202 -3.0967 -3.0967 -2.9775 -2.9775 -2.6689 -2.6689 -2.4350 -2.4350 -2.2325 -2.2325 -1.9249 -1.9249 -1.5545 -1.5545 -1.2021 -1.2021 -1.0827 -1.0827 -0.7125 -0.7125 0.0350 0.0350 0.1535 0.1535 0.3333 0.3333 0.4196 0.4196 1.6465 1.6465 3.5489 3.5489 4.2001 4.2001 4.9630 4.9630 6.2272 6.2272 6.4029 6.4029 7.7217 7.7217 8.3081 8.3081 8.5902 8.5902 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 0.0000 0.0000 0.0000 0.0000 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 = 0.1429-0.1705 0.1438 ( 8637 PWs) bands (ev): -21.6885 -21.6885 -21.1920 -21.1920 -19.3699 -19.3699 -18.8618 -18.8618 -15.4906 -15.4906 -14.0555 -14.0555 -12.7521 -12.7521 -12.4655 -12.4655 -11.2187 -11.2187 -10.6234 -10.6234 -9.8526 -9.8526 -8.8893 -8.8893 -8.6646 -8.6646 -8.3466 -8.3466 -6.8803 -6.8803 -6.6281 -6.6281 -5.6641 -5.6641 -5.6129 -5.6129 -5.0452 -5.0452 -4.7547 -4.7547 -4.6335 -4.6335 -4.4538 -4.4538 -4.2312 -4.2312 -4.1812 -4.1812 -3.7457 -3.7457 -3.2657 -3.2657 -3.0998 -3.0998 -2.9219 -2.9219 -2.5998 -2.5998 -1.9941 -1.9941 -1.8902 -1.8902 -1.4156 -1.4156 -1.2181 -1.2181 -0.9306 -0.9306 -0.7993 -0.7993 -0.0065 -0.0065 0.0969 0.0969 0.3096 0.3096 0.4996 0.4996 1.6370 1.6370 3.6560 3.6560 4.1146 4.1146 4.9802 4.9802 6.1868 6.1868 6.3769 6.3769 7.8162 7.8162 8.3007 8.3007 8.5961 8.5961 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 0.0000 0.0000 0.0000 0.0000 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 = 0.1429-0.1705-0.1471 ( 8638 PWs) bands (ev): -21.6885 -21.6885 -21.1920 -21.1920 -19.3699 -19.3699 -18.8619 -18.8619 -15.4918 -15.4918 -14.0475 -14.0475 -12.7502 -12.7502 -12.4940 -12.4940 -11.2200 -11.2200 -10.5242 -10.5242 -9.9357 -9.9357 -8.8793 -8.8793 -8.6697 -8.6697 -8.3778 -8.3778 -6.8533 -6.8533 -6.5781 -6.5781 -5.7175 -5.7175 -5.5955 -5.5955 -5.0854 -5.0854 -4.7586 -4.7586 -4.6494 -4.6494 -4.4366 -4.4366 -4.2242 -4.2242 -4.1467 -4.1467 -3.7776 -3.7776 -3.1727 -3.1727 -3.1407 -3.1407 -2.9211 -2.9211 -2.6008 -2.6008 -2.0038 -2.0038 -1.9137 -1.9137 -1.4242 -1.4242 -1.1964 -1.1964 -1.0163 -1.0163 -0.7256 -0.7256 0.0124 0.0124 0.0936 0.0936 0.3141 0.3141 0.4822 0.4822 1.6448 1.6448 3.6019 3.6019 4.2119 4.2119 4.9308 4.9308 6.1174 6.1174 6.4230 6.4230 7.9987 7.9987 8.2996 8.2996 8.4140 8.4140 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 0.0000 0.0000 0.0000 0.0000 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 = 0.2857-0.0100-0.0220 ( 8637 PWs) bands (ev): -21.6633 -21.6633 -21.1814 -21.1814 -19.3527 -19.3527 -18.8575 -18.8575 -15.4216 -15.4216 -14.0092 -14.0092 -12.6734 -12.6734 -12.4264 -12.4264 -11.2332 -11.2332 -10.7233 -10.7233 -9.7911 -9.7911 -8.7963 -8.7963 -8.5864 -8.5864 -8.3301 -8.3301 -6.9051 -6.9051 -6.6288 -6.6288 -5.8679 -5.8679 -5.4735 -5.4735 -5.1927 -5.1927 -4.8976 -4.8976 -4.7513 -4.7513 -4.6291 -4.6291 -4.3705 -4.3705 -4.2259 -4.2259 -3.8191 -3.8191 -3.3035 -3.3035 -3.0483 -3.0483 -2.9079 -2.9079 -2.5856 -2.5856 -2.1199 -2.1199 -1.9450 -1.9450 -1.5718 -1.5718 -1.4057 -1.4057 -1.2079 -1.2079 -0.8556 -0.8556 -0.1510 -0.1510 0.0450 0.0450 0.1174 0.1174 0.3339 0.3339 1.4018 1.4018 3.7211 3.7211 4.4710 4.4710 4.9028 4.9028 5.9519 5.9519 6.1089 6.1089 8.2546 8.2546 8.3640 8.3640 9.1655 9.1655 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 0.0000 0.0000 0.0000 0.0000 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 = 0.2857-0.0100 0.1234 ( 8640 PWs) bands (ev): -21.6632 -21.6632 -21.1815 -21.1815 -19.3529 -19.3529 -18.8573 -18.8573 -15.4170 -15.4170 -14.0341 -14.0341 -12.6817 -12.6817 -12.3563 -12.3563 -11.1953 -11.1953 -10.8591 -10.8591 -9.6954 -9.6954 -8.8969 -8.8969 -8.6080 -8.6080 -8.2250 -8.2250 -6.9866 -6.9866 -6.7287 -6.7287 -5.6381 -5.6381 -5.4986 -5.4986 -5.1226 -5.1226 -4.8673 -4.8673 -4.7633 -4.7633 -4.6305 -4.6305 -4.3791 -4.3791 -4.2134 -4.2134 -3.7860 -3.7860 -3.3619 -3.3619 -3.2267 -3.2267 -2.9242 -2.9242 -2.5301 -2.5301 -2.2504 -2.2504 -1.9235 -1.9235 -1.5485 -1.5485 -1.3608 -1.3608 -1.1891 -1.1891 -0.7793 -0.7793 -0.1665 -0.1665 0.0383 0.0383 0.1138 0.1138 0.3383 0.3383 1.3830 1.3830 3.7406 3.7406 4.4164 4.4164 4.9144 4.9144 5.9161 5.9161 6.3032 6.3032 7.9616 7.9616 8.6650 8.6650 9.0365 9.0365 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 0.0000 0.0000 0.0000 0.0000 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 = 0.2857-0.0100-0.1674 ( 8630 PWs) bands (ev): -21.6632 -21.6632 -21.1814 -21.1814 -19.3528 -19.3528 -18.8574 -18.8574 -15.4229 -15.4229 -13.9948 -13.9948 -12.6779 -12.6779 -12.4966 -12.4966 -11.2004 -11.2004 -10.4386 -10.4386 -10.0246 -10.0246 -8.8490 -8.8490 -8.6346 -8.6346 -8.4154 -8.4154 -6.7763 -6.7763 -6.5147 -6.5147 -5.7365 -5.7365 -5.7005 -5.7005 -5.1140 -5.1140 -4.8518 -4.8518 -4.8393 -4.8393 -4.6249 -4.6249 -4.2938 -4.2938 -4.1195 -4.1195 -3.8012 -3.8012 -3.2959 -3.2959 -3.1531 -3.1531 -3.0972 -3.0972 -2.7596 -2.7596 -2.0434 -2.0434 -1.9630 -1.9630 -1.5415 -1.5415 -1.3426 -1.3426 -1.0483 -1.0483 -0.8683 -0.8683 -0.1617 -0.1617 -0.0534 -0.0534 0.0855 0.0855 0.4037 0.4037 1.4029 1.4029 3.8000 3.8000 4.3628 4.3628 4.8949 4.8949 5.9107 5.9107 6.2642 6.2642 8.0844 8.0844 8.5838 8.5838 8.8598 8.8598 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 0.0000 0.0000 0.0000 0.0000 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 = 0.2857 0.1555-0.0314 ( 8616 PWs) bands (ev): -21.6631 -21.6631 -21.1815 -21.1815 -19.3530 -19.3530 -18.8572 -18.8572 -15.4245 -15.4245 -13.9866 -13.9866 -12.6780 -12.6780 -12.5121 -12.5121 -11.2221 -11.2221 -10.4227 -10.4227 -10.0253 -10.0253 -8.7745 -8.7745 -8.6034 -8.6034 -8.4354 -8.4354 -6.7560 -6.7560 -6.5509 -6.5509 -5.8593 -5.8593 -5.6697 -5.6697 -5.1448 -5.1448 -4.9163 -4.9163 -4.7516 -4.7516 -4.6771 -4.6771 -4.2884 -4.2884 -4.1702 -4.1702 -3.8344 -3.8344 -3.2838 -3.2838 -3.1594 -3.1594 -2.9329 -2.9329 -2.7842 -2.7842 -1.9714 -1.9714 -1.8915 -1.8915 -1.5827 -1.5827 -1.3499 -1.3499 -1.1176 -1.1176 -0.8709 -0.8709 -0.1865 -0.1865 -0.0117 -0.0117 0.1316 0.1316 0.3988 0.3988 1.3860 1.3860 3.7753 3.7753 4.3334 4.3334 4.9475 4.9475 5.9352 5.9352 6.1892 6.1892 8.1913 8.1913 8.5891 8.5891 9.0972 9.0972 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 0.0000 0.0000 0.0000 0.0000 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 = 0.2857 0.1555 0.1141 ( 8608 PWs) bands (ev): -21.6630 -21.6630 -21.1816 -21.1816 -19.3532 -19.3532 -18.8570 -18.8570 -15.4191 -15.4191 -14.0210 -14.0210 -12.6863 -12.6863 -12.4121 -12.4121 -11.1891 -11.1891 -10.7322 -10.7322 -9.7741 -9.7741 -8.8817 -8.8817 -8.5994 -8.5994 -8.3007 -8.3007 -6.9273 -6.9273 -6.6743 -6.6743 -5.6751 -5.6751 -5.5226 -5.5226 -5.1196 -5.1196 -4.9584 -4.9584 -4.7827 -4.7827 -4.5229 -4.5229 -4.3615 -4.3615 -4.2512 -4.2512 -3.7978 -3.7978 -3.3329 -3.3329 -3.2100 -3.2100 -2.9655 -2.9655 -2.6936 -2.6936 -2.1445 -2.1445 -1.8802 -1.8802 -1.5178 -1.5178 -1.3742 -1.3742 -1.2261 -1.2261 -0.7381 -0.7381 -0.1791 -0.1791 0.0631 0.0631 0.1732 0.1732 0.3491 0.3491 1.3504 1.3504 3.6986 3.6986 4.4653 4.4653 4.9200 4.9200 5.9592 5.9592 6.1491 6.1491 8.2856 8.2856 8.5876 8.5876 9.1076 9.1077 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 0.0000 0.0000 0.0000 0.0000 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 = 0.2857 0.1555-0.1768 ( 8609 PWs) bands (ev): -21.6630 -21.6630 -21.1816 -21.1816 -19.3532 -19.3532 -18.8571 -18.8571 -15.4158 -15.4158 -14.0400 -14.0400 -12.6858 -12.6858 -12.3546 -12.3546 -11.1915 -11.1915 -10.8424 -10.8424 -9.7064 -9.7064 -8.8836 -8.8836 -8.5774 -8.5774 -8.2611 -8.2611 -7.0117 -7.0117 -6.6895 -6.6895 -5.7034 -5.7034 -5.4313 -5.4313 -5.1410 -5.1410 -4.8472 -4.8472 -4.7951 -4.7951 -4.6490 -4.6490 -4.4002 -4.4002 -4.2517 -4.2517 -3.7995 -3.7995 -3.3463 -3.3463 -3.1433 -3.1433 -2.9287 -2.9287 -2.5714 -2.5714 -2.2544 -2.2544 -1.9145 -1.9145 -1.5173 -1.5173 -1.3632 -1.3632 -1.2301 -1.2301 -0.7275 -0.7275 -0.2160 -0.2160 0.0595 0.0595 0.1842 0.1842 0.3601 0.3601 1.3553 1.3553 3.6816 3.6816 4.4476 4.4476 4.9065 4.9065 5.9176 5.9176 6.3307 6.3307 7.9639 7.9639 8.6204 8.6204 9.2167 9.2167 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 0.0000 0.0000 0.0000 0.0000 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 = 0.2857-0.1755-0.0127 ( 8637 PWs) bands (ev): -21.6629 -21.6629 -21.1818 -21.1818 -19.3533 -19.3533 -18.8569 -18.8569 -15.4184 -15.4184 -14.0295 -14.0295 -12.6796 -12.6796 -12.3703 -12.3703 -11.2112 -11.2112 -10.8443 -10.8443 -9.7040 -9.7040 -8.8253 -8.8253 -8.5646 -8.5646 -8.2627 -8.2627 -7.0547 -7.0547 -6.6418 -6.6418 -5.8320 -5.8320 -5.4592 -5.4592 -5.1915 -5.1915 -4.8578 -4.8578 -4.6958 -4.6958 -4.5731 -4.5731 -4.3907 -4.3907 -4.3466 -4.3466 -3.8154 -3.8154 -3.3124 -3.3124 -3.0296 -3.0296 -2.9334 -2.9334 -2.5860 -2.5860 -2.1385 -2.1385 -1.9370 -1.9370 -1.6052 -1.6052 -1.3695 -1.3695 -1.1959 -1.1959 -0.8110 -0.8110 -0.1937 -0.1937 0.0494 0.0494 0.1676 0.1676 0.3518 0.3518 1.3721 1.3721 3.6897 3.6897 4.4111 4.4111 4.9550 4.9550 5.9801 5.9801 6.3187 6.3187 7.9634 7.9634 8.3770 8.3770 9.1085 9.1085 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 0.0000 0.0000 0.0000 0.0000 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 = 0.2857-0.1755 0.1328 ( 8622 PWs) bands (ev): -21.6628 -21.6628 -21.1818 -21.1818 -19.3535 -19.3535 -18.8568 -18.8568 -15.4232 -15.4232 -13.9959 -13.9959 -12.6843 -12.6843 -12.4963 -12.4963 -11.1842 -11.1842 -10.4434 -10.4434 -10.0125 -10.0125 -8.8649 -8.8649 -8.6254 -8.6254 -8.4064 -8.4064 -6.8329 -6.8329 -6.5203 -6.5203 -5.7464 -5.7464 -5.6747 -5.6747 -5.0733 -5.0733 -4.8745 -4.8745 -4.7019 -4.7019 -4.6699 -4.6699 -4.3149 -4.3149 -4.1862 -4.1862 -3.7470 -3.7470 -3.2970 -3.2970 -3.2356 -3.2356 -3.1240 -3.1240 -2.8265 -2.8265 -2.0030 -2.0030 -1.9130 -1.9130 -1.5148 -1.5148 -1.3527 -1.3527 -1.0396 -1.0396 -0.8626 -0.8626 -0.2273 -0.2273 0.0159 0.0159 0.1405 0.1405 0.4094 0.4094 1.3615 1.3615 3.7876 3.7876 4.3182 4.3182 4.9578 4.9578 5.9894 5.9894 6.2600 6.2600 8.1150 8.1150 8.4902 8.4902 8.9018 8.9018 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 0.0000 0.0000 0.0000 0.0000 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 = 0.2857-0.1755-0.1581 ( 8642 PWs) bands (ev): -21.6629 -21.6629 -21.1818 -21.1818 -19.3534 -19.3534 -18.8568 -18.8568 -15.4189 -15.4189 -14.0241 -14.0241 -12.6845 -12.6845 -12.4082 -12.4082 -11.1866 -11.1866 -10.7235 -10.7235 -9.7903 -9.7903 -8.8784 -8.8784 -8.5931 -8.5931 -8.3217 -8.3217 -6.9275 -6.9275 -6.6826 -6.6826 -5.7022 -5.7022 -5.4852 -5.4852 -5.1680 -5.1680 -4.8691 -4.8691 -4.6899 -4.6899 -4.6119 -4.6119 -4.4175 -4.4175 -4.2471 -4.2471 -3.7919 -3.7919 -3.3182 -3.3182 -3.1442 -3.1442 -2.9746 -2.9746 -2.6692 -2.6692 -2.1699 -2.1699 -1.9465 -1.9465 -1.5368 -1.5368 -1.3638 -1.3638 -1.2001 -1.2001 -0.7554 -0.7554 -0.2036 -0.2036 0.0653 0.0653 0.1887 0.1887 0.3514 0.3514 1.3594 1.3594 3.6756 3.6756 4.4925 4.4925 4.9013 4.9013 6.0156 6.0156 6.2228 6.2228 8.1674 8.1674 8.3822 8.3822 8.8808 8.8808 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 0.0000 0.0000 0.0000 0.0000 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 = 0.4286-0.0150-0.0330 ( 8610 PWs) bands (ev): -21.6421 -21.6421 -21.1737 -21.1737 -19.3395 -19.3395 -18.8533 -18.8533 -15.3609 -15.3609 -13.9916 -13.9916 -12.6191 -12.6191 -12.3476 -12.3476 -11.1929 -11.1929 -10.8787 -10.8787 -9.6935 -9.6935 -8.8233 -8.8233 -8.5457 -8.5457 -8.2182 -8.2182 -7.0796 -7.0796 -6.6438 -6.6438 -5.8107 -5.8107 -5.4785 -5.4785 -5.3029 -5.3029 -4.9995 -4.9995 -4.7429 -4.7429 -4.6281 -4.6281 -4.5146 -4.5146 -4.3106 -4.3106 -3.7991 -3.7991 -3.5575 -3.5575 -3.0642 -3.0642 -2.9396 -2.9396 -2.4645 -2.4645 -2.2702 -2.2702 -2.0086 -2.0086 -1.6786 -1.6786 -1.5377 -1.5377 -1.3204 -1.3204 -0.9528 -0.9528 -0.3284 -0.3284 0.0170 0.0170 0.1425 0.1425 0.1936 0.1936 1.1895 1.1895 3.7496 3.7496 4.6066 4.6066 4.8567 4.8567 5.7128 5.7128 6.1497 6.1497 8.2641 8.2641 8.8292 8.8292 9.5100 9.5100 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 0.0000 0.0000 0.0000 0.0000 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 = 0.4286-0.0150 0.1124 ( 8618 PWs) bands (ev): -21.6421 -21.6421 -21.1737 -21.1737 -19.3397 -19.3397 -18.8532 -18.8532 -15.3619 -15.3619 -13.9805 -13.9805 -12.6253 -12.6253 -12.4098 -12.4098 -11.1707 -11.1707 -10.6904 -10.6904 -9.8279 -9.8279 -8.8565 -8.8565 -8.5779 -8.5779 -8.3430 -8.3430 -6.8567 -6.8567 -6.6748 -6.6748 -5.6779 -5.6779 -5.6593 -5.6593 -5.1548 -5.1548 -4.9886 -4.9886 -4.7882 -4.7882 -4.7506 -4.7506 -4.3826 -4.3826 -4.1909 -4.1909 -3.7809 -3.7809 -3.6025 -3.6025 -3.2359 -3.2359 -3.0209 -3.0209 -2.6904 -2.6904 -2.1514 -2.1514 -2.0011 -2.0011 -1.6844 -1.6844 -1.4518 -1.4518 -1.2163 -1.2163 -0.8787 -0.8787 -0.3839 -0.3839 -0.0443 -0.0443 0.0786 0.0786 0.2771 0.2771 1.1787 1.1787 3.8074 3.8074 4.5113 4.5113 4.8452 4.8452 5.6765 5.6765 6.3560 6.3560 8.1473 8.1473 9.0340 9.0340 9.3437 9.3437 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 0.0000 0.0000 0.0000 0.0000 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 = 0.4286-0.0150-0.1784 ( 8623 PWs) bands (ev): -21.6421 -21.6421 -21.1737 -21.1737 -19.3396 -19.3396 -18.8532 -18.8532 -15.3648 -15.3648 -13.9613 -13.9613 -12.6218 -12.6218 -12.4760 -12.4760 -11.1701 -11.1701 -10.4786 -10.4786 -9.9984 -9.9984 -8.8437 -8.8437 -8.5928 -8.5928 -8.4128 -8.4128 -6.7797 -6.7797 -6.5642 -6.5642 -5.7541 -5.7541 -5.7033 -5.7033 -5.1499 -5.1499 -5.0077 -5.0077 -4.8619 -4.8619 -4.7012 -4.7012 -4.3543 -4.3543 -4.1438 -4.1438 -3.7889 -3.7889 -3.5811 -3.5811 -3.1959 -3.1959 -3.0820 -3.0820 -2.7778 -2.7778 -2.0780 -2.0780 -2.0245 -2.0245 -1.6863 -1.6863 -1.4514 -1.4514 -1.1578 -1.1578 -0.9056 -0.9056 -0.3831 -0.3831 -0.0767 -0.0767 0.0753 0.0753 0.2938 0.2938 1.1883 1.1883 3.8267 3.8267 4.4900 4.4900 4.8404 4.8404 5.6718 5.6718 6.3457 6.3457 8.1549 8.1549 9.0457 9.0457 9.3988 9.3988 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 0.0000 0.0000 0.0000 0.0000 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 = 0.4286 0.1505-0.0424 ( 8613 PWs) bands (ev): -21.6421 -21.6421 -21.1737 -21.1737 -19.3397 -19.3397 -18.8532 -18.8532 -15.3664 -15.3664 -13.9520 -13.9520 -12.6236 -12.6236 -12.4918 -12.4918 -11.1915 -11.1915 -10.4707 -10.4707 -9.9906 -9.9906 -8.7731 -8.7731 -8.5637 -8.5637 -8.4269 -8.4269 -6.7596 -6.7596 -6.5874 -6.5874 -5.8413 -5.8413 -5.7047 -5.7047 -5.1875 -5.1875 -5.0392 -5.0392 -4.8115 -4.8115 -4.7400 -4.7400 -4.3534 -4.3534 -4.2203 -4.2203 -3.8308 -3.8308 -3.5446 -3.5446 -3.1916 -3.1916 -2.9746 -2.9746 -2.8016 -2.8016 -1.9871 -1.9871 -1.9414 -1.9414 -1.6941 -1.6941 -1.4723 -1.4723 -1.2229 -1.2229 -0.9014 -0.9014 -0.4147 -0.4147 -0.0390 -0.0390 0.1209 0.1209 0.2841 0.2841 1.1718 1.1718 3.7968 3.7968 4.4576 4.4576 4.9025 4.9025 5.7061 5.7061 6.2913 6.2913 8.1793 8.1793 8.9121 8.9121 9.3613 9.3614 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 0.0000 0.0000 0.0000 0.0000 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 = 0.4286 0.1505 0.1031 ( 8598 PWs) bands (ev): -21.6420 -21.6420 -21.1737 -21.1737 -19.3399 -19.3399 -18.8530 -18.8530 -15.3578 -15.3578 -14.0050 -14.0050 -12.6309 -12.6309 -12.3317 -12.3317 -11.1578 -11.1578 -10.8778 -10.8778 -9.6866 -9.6866 -8.8930 -8.8930 -8.5416 -8.5416 -8.2208 -8.2208 -7.0648 -7.0648 -6.6974 -6.6974 -5.6647 -5.6647 -5.4715 -5.4715 -5.2567 -5.2567 -5.0169 -5.0169 -4.7931 -4.7931 -4.6032 -4.6032 -4.5049 -4.5049 -4.3240 -4.3240 -3.8130 -3.8130 -3.5513 -3.5513 -3.1887 -3.1887 -2.9818 -2.9818 -2.5607 -2.5607 -2.2980 -2.2980 -1.9943 -1.9943 -1.6254 -1.6254 -1.4814 -1.4814 -1.3418 -1.3418 -0.7907 -0.7907 -0.4121 -0.4121 0.0572 0.0572 0.1989 0.1989 0.2200 0.2200 1.1257 1.1257 3.7154 3.7154 4.6165 4.6165 4.8437 4.8437 5.7680 5.7680 6.1851 6.1851 8.3022 8.3022 8.9359 8.9359 9.3665 9.3665 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 0.0000 0.0000 0.0000 0.0000 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 = 0.4286 0.1505-0.1878 ( 8614 PWs) bands (ev): -21.6420 -21.6420 -21.1737 -21.1737 -19.3398 -19.3398 -18.8531 -18.8531 -15.3608 -15.3608 -13.9848 -13.9848 -12.6296 -12.6296 -12.4107 -12.4107 -11.1649 -11.1649 -10.6782 -10.6782 -9.8332 -9.8332 -8.8481 -8.8481 -8.5538 -8.5538 -8.3620 -8.3620 -6.8970 -6.8970 -6.6244 -6.6244 -5.7114 -5.7114 -5.6329 -5.6329 -5.1387 -5.1387 -4.9716 -4.9716 -4.8310 -4.8310 -4.7649 -4.7649 -4.4321 -4.4321 -4.2261 -4.2261 -3.7989 -3.7989 -3.5813 -3.5813 -3.1372 -3.1372 -3.0517 -3.0517 -2.7561 -2.7561 -2.1641 -2.1641 -1.9742 -1.9742 -1.6060 -1.6060 -1.4702 -1.4702 -1.2605 -1.2605 -0.7984 -0.7984 -0.4472 -0.4472 -0.0140 -0.0140 0.1461 0.1461 0.2923 0.2923 1.1383 1.1383 3.7602 3.7602 4.5171 4.5171 4.8532 4.8532 5.7126 5.7126 6.3639 6.3639 8.1073 8.1073 8.9413 8.9413 9.5489 9.5489 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 0.0000 0.0000 0.0000 0.0000 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 = 0.4286-0.1805-0.0237 ( 8621 PWs) bands (ev): -21.6420 -21.6420 -21.1738 -21.1738 -19.3399 -19.3399 -18.8531 -18.8531 -15.3634 -15.3634 -13.9730 -13.9730 -12.6248 -12.6248 -12.4262 -12.4262 -11.1882 -11.1882 -10.6820 -10.6820 -9.8237 -9.8237 -8.7903 -8.7903 -8.5488 -8.5488 -8.3559 -8.3559 -6.9022 -6.9022 -6.6222 -6.6222 -5.8203 -5.8203 -5.6272 -5.6272 -5.2085 -5.2085 -5.0113 -5.0113 -4.7707 -4.7707 -4.6905 -4.6905 -4.4265 -4.4265 -4.2781 -4.2781 -3.8171 -3.8171 -3.5653 -3.5653 -3.1234 -3.1234 -2.9791 -2.9791 -2.7382 -2.7382 -2.0402 -2.0402 -1.9527 -1.9527 -1.6992 -1.6992 -1.4832 -1.4832 -1.2552 -1.2552 -0.8842 -0.8842 -0.4156 -0.4156 -0.0119 -0.0119 0.1110 0.1110 0.2833 0.2833 1.1649 1.1649 3.7647 3.7647 4.4913 4.4913 4.9034 4.9034 5.7250 5.7250 6.3349 6.3349 8.1281 8.1281 8.6427 8.6427 9.4865 9.4865 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 0.0000 0.0000 0.0000 0.0000 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 = 0.4286-0.1805 0.1218 ( 8621 PWs) bands (ev): -21.6419 -21.6419 -21.1738 -21.1738 -19.3400 -19.3400 -18.8529 -18.8529 -15.3644 -15.3644 -13.9633 -13.9633 -12.6279 -12.6279 -12.4767 -12.4767 -11.1598 -11.1598 -10.4736 -10.4736 -9.9959 -9.9959 -8.8474 -8.8474 -8.5768 -8.5768 -8.4152 -8.4152 -6.8244 -6.8244 -6.5409 -6.5409 -5.7547 -5.7547 -5.6939 -5.6939 -5.1209 -5.1209 -5.0102 -5.0102 -4.8181 -4.8181 -4.7505 -4.7505 -4.3811 -4.3811 -4.1966 -4.1966 -3.7693 -3.7693 -3.5605 -3.5605 -3.1785 -3.1785 -3.1428 -3.1428 -2.8438 -2.8438 -2.0911 -2.0911 -1.9631 -1.9631 -1.6148 -1.6148 -1.4632 -1.4632 -1.1861 -1.1861 -0.8377 -0.8377 -0.4489 -0.4489 -0.0331 -0.0331 0.1344 0.1344 0.3040 0.3040 1.1425 1.1425 3.7967 3.7967 4.4619 4.4619 4.8791 4.8791 5.7344 5.7344 6.3422 6.3422 8.1883 8.1883 8.7323 8.7323 9.4083 9.4083 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 0.0000 0.0000 0.0000 0.0000 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 = 0.4286-0.1805-0.1691 ( 8621 PWs) bands (ev): -21.6419 -21.6419 -21.1739 -21.1739 -19.3400 -19.3400 -18.8529 -18.8529 -15.3576 -15.3576 -14.0065 -14.0065 -12.6302 -12.6302 -12.3295 -12.3295 -11.1581 -11.1581 -10.8735 -10.8735 -9.6941 -9.6941 -8.8900 -8.8900 -8.5348 -8.5348 -8.2370 -8.2370 -7.0628 -7.0628 -6.6980 -6.6980 -5.6809 -5.6809 -5.4602 -5.4602 -5.2656 -5.2656 -4.9844 -4.9844 -4.7604 -4.7604 -4.6317 -4.6317 -4.5217 -4.5217 -4.3323 -4.3323 -3.8052 -3.8052 -3.5528 -3.5528 -3.1575 -3.1575 -2.9908 -2.9908 -2.5000 -2.5000 -2.3545 -2.3545 -2.0137 -2.0137 -1.6424 -1.6424 -1.4829 -1.4829 -1.3257 -1.3257 -0.7959 -0.7959 -0.4190 -0.4190 0.0582 0.0582 0.1851 0.1851 0.2371 0.2371 1.1301 1.1301 3.7057 3.7057 4.6329 4.6329 4.8319 4.8319 5.7895 5.7895 6.2110 6.2110 8.2585 8.2585 8.7133 8.7133 9.4510 9.4511 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 0.0000 0.0000 0.0000 0.0000 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 2.7284 ev ! total energy = -287.66712731 Ry Harris-Foulkes estimate = -287.66712731 Ry estimated scf accuracy < 8.3E-09 Ry The total energy is the sum of the following terms: one-electron contribution = -210.42107941 Ry hartree contribution = 136.12066909 Ry xc contribution = -91.90622782 Ry ewald contribution = -121.46048917 Ry smearing contrib. (-TS) = 0.00000000 Ry convergence has been achieved in 12 iterations Writing output data file H2C3O.save init_run : 9.46s CPU 5.09s WALL ( 1 calls) electrons : 256.64s CPU 143.36s WALL ( 1 calls) Called by init_run: wfcinit : 8.26s CPU 4.30s WALL ( 1 calls) potinit : 0.40s CPU 0.25s WALL ( 1 calls) Called by electrons: c_bands : 230.16s CPU 129.13s WALL ( 12 calls) sum_band : 25.20s CPU 13.53s WALL ( 12 calls) v_of_rho : 0.20s CPU 0.11s WALL ( 13 calls) v_h : 0.01s CPU 0.01s WALL ( 13 calls) v_xc : 0.19s CPU 0.10s WALL ( 13 calls) newd : 0.74s CPU 0.40s WALL ( 13 calls) mix_rho : 0.16s CPU 0.09s WALL ( 12 calls) Called by c_bands: init_us_2 : 0.94s CPU 0.48s WALL ( 800 calls) cegterg : 224.28s CPU 126.05s WALL ( 384 calls) Called by sum_band: sum_band:bec : 2.08s CPU 1.06s WALL ( 384 calls) addusdens : 0.52s CPU 0.33s WALL ( 12 calls) Called by *egterg: h_psi : 112.08s CPU 61.06s WALL ( 1791 calls) s_psi : 14.92s CPU 7.78s WALL ( 1791 calls) g_psi : 0.34s CPU 0.20s WALL ( 1375 calls) cdiaghg : 62.56s CPU 37.86s WALL ( 1759 calls) cegterg:over : 14.87s CPU 8.11s WALL ( 1375 calls) cegterg:upda : 12.33s CPU 6.68s WALL ( 1375 calls) cegterg:last : 2.88s CPU 2.05s WALL ( 384 calls) cdiaghg:chol : 3.64s CPU 2.23s WALL ( 1759 calls) cdiaghg:inve : 2.78s CPU 1.60s WALL ( 1759 calls) cdiaghg:para : 4.14s CPU 2.70s WALL ( 3518 calls) Called by h_psi: h_psi:vloc : 78.33s CPU 43.39s WALL ( 1791 calls) h_psi:vnl : 33.02s CPU 17.27s WALL ( 1791 calls) add_vuspsi : 16.34s CPU 8.45s WALL ( 1791 calls) General routines calbec : 22.59s CPU 11.87s WALL ( 2175 calls) fft : 0.44s CPU 0.25s WALL ( 387 calls) ffts : 0.05s CPU 0.03s WALL ( 100 calls) fftw : 82.19s CPU 45.28s WALL ( 497536 calls) interpolate : 0.14s CPU 0.08s WALL ( 100 calls) Parallel routines fft_scatter : 50.36s CPU 27.39s WALL ( 498023 calls) PWSCF : 4m31.36s CPU 2m38.82s WALL This run was terminated on: 0:28:44 4Aug2017 =------------------------------------------------------------------------------= JOB DONE. =------------------------------------------------------------------------------=