Program PWSCF v.5.4.0 starts on 20Mar2017 at 23: 8:16 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 144 processor cores Number of MPI processes: 72 Threads/MPI process: 2 R & G space division: proc/nbgrp/npool/nimage = 72 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: 6* 6 procs) Parallelization info -------------------- sticks: dense smooth PW G-vecs: dense smooth PW Min 54 29 8 2576 1008 153 Max 55 30 9 2583 1027 157 Sum 3943 2109 601 185725 73333 11075 bravais-lattice index = 14 lattice parameter (alat) = 12.3034 a.u. unit-cell volume = 1859.7174 (a.u.)^3 number of atoms/cell = 18 number of atomic types = 2 number of electrons = 80.00 number of Kohn-Sham states= 96 kinetic-energy cutoff = 44.0000 Ry charge density cutoff = 327.0000 Ry convergence threshold = 1.0E-08 mixing beta = 0.7000 number of iterations used = 8 plain mixing Exchange-correlation = PBE ( 1 4 3 4 0 0) Non magnetic calculation with spin-orbit celldm(1)= 12.303394 celldm(2)= 1.000000 celldm(3)= 1.000000 celldm(4)= 0.031352 celldm(5)= 0.031352 celldm(6)= 0.031352 crystal axes: (cart. coord. in units of alat) a(1) = ( 1.000000 0.000000 0.000000 ) a(2) = ( 0.031352 0.999508 0.000000 ) a(3) = ( 0.031352 0.030384 0.999046 ) reciprocal axes: (cart. coord. in units 2 pi/alat) b(1) = ( 1.000000 -0.031368 -0.030428 ) b(2) = ( 0.000000 1.000492 -0.030428 ) b(3) = ( 0.000000 0.000000 1.000954 ) PseudoPot. # 1 for C read from file: /users/gautes/Pseudo/C.rel-pbe-n-rrkjus_psl.1.0.0.UPF MD5 check sum: de79cff2a1a990998107dfc0a7a38bf3 Pseudo is Ultrasoft + core correction, Zval = 4.0 Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9656 Using radial grid of 1073 points, 6 beta functions with: l(1) = 0 l(2) = 0 l(3) = 1 l(4) = 1 l(5) = 1 l(6) = 1 Q(r) pseudized with 0 coefficients PseudoPot. # 2 for N read from file: /users/gautes/Pseudo/N.rel-pbe-n-rrkjus_psl.1.0.0.UPF MD5 check sum: e87e56825df8daeb07642eb4d268bcfd Pseudo is Ultrasoft + core correction, Zval = 5.0 Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9656 Using radial grid of 1085 points, 6 beta functions with: l(1) = 0 l(2) = 0 l(3) = 1 l(4) = 1 l(5) = 1 l(6) = 1 Q(r) pseudized with 0 coefficients atomic species valence mass pseudopotential C 4.00 12.01070 C( 1.00) N 5.00 14.00670 N( 1.00) No symmetry 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 ) double point group C_1 (1) there are 2 classes and 1 irreducible representations the character table: E -E G_2 1.00 -1.00 the symmetry operations in each class and the name of the first element: E 1 identity -E -1 identity E Cartesian axes number of k points= 36 Fermi-Dirac smearing, width (Ry)= 0.0010 cart. coord. in units 2pi/alat k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0156250 k( 2) = ( 0.0000000 0.0000000 0.2502386), wk = 0.0312500 k( 3) = ( 0.0000000 0.0000000 -0.5004772), wk = 0.0156250 k( 4) = ( 0.0000000 0.2501230 -0.0076070), wk = 0.0312500 k( 5) = ( 0.0000000 0.2501230 0.2426316), wk = 0.0312500 k( 6) = ( 0.0000000 0.2501230 -0.5080842), wk = 0.0312500 k( 7) = ( 0.0000000 0.2501230 -0.2578456), wk = 0.0312500 k( 8) = ( 0.0000000 -0.5002459 0.0152141), wk = 0.0156250 k( 9) = ( 0.0000000 -0.5002459 0.2654527), wk = 0.0312500 k( 10) = ( 0.0000000 -0.5002459 -0.4852632), wk = 0.0156250 k( 11) = ( 0.2500000 -0.0078419 -0.0076070), wk = 0.0312500 k( 12) = ( 0.2500000 -0.0078419 0.2426316), wk = 0.0312500 k( 13) = ( 0.2500000 -0.0078419 -0.5080842), wk = 0.0312500 k( 14) = ( 0.2500000 -0.0078419 -0.2578456), wk = 0.0312500 k( 15) = ( 0.2500000 0.2422811 -0.0152141), wk = 0.0312500 k( 16) = ( 0.2500000 0.2422811 0.2350246), wk = 0.0312500 k( 17) = ( 0.2500000 0.2422811 -0.5156913), wk = 0.0312500 k( 18) = ( 0.2500000 0.2422811 -0.2654527), wk = 0.0312500 k( 19) = ( 0.2500000 -0.5080878 0.0076070), wk = 0.0312500 k( 20) = ( 0.2500000 -0.5080878 0.2578456), wk = 0.0312500 k( 21) = ( 0.2500000 -0.5080878 -0.4928702), wk = 0.0312500 k( 22) = ( 0.2500000 -0.5080878 -0.2426316), wk = 0.0312500 k( 23) = ( 0.2500000 -0.2579649 0.0000000), wk = 0.0312500 k( 24) = ( 0.2500000 -0.2579649 0.2502386), wk = 0.0312500 k( 25) = ( 0.2500000 -0.2579649 -0.5004772), wk = 0.0312500 k( 26) = ( 0.2500000 -0.2579649 -0.2502386), wk = 0.0312500 k( 27) = ( -0.5000000 0.0156838 0.0152141), wk = 0.0156250 k( 28) = ( -0.5000000 0.0156838 0.2654527), wk = 0.0312500 k( 29) = ( -0.5000000 0.0156838 -0.4852632), wk = 0.0156250 k( 30) = ( -0.5000000 0.2658068 0.0076070), wk = 0.0312500 k( 31) = ( -0.5000000 0.2658068 0.2578456), wk = 0.0312500 k( 32) = ( -0.5000000 0.2658068 -0.4928702), wk = 0.0312500 k( 33) = ( -0.5000000 0.2658068 -0.2426316), wk = 0.0312500 k( 34) = ( -0.5000000 -0.4845621 0.0304281), wk = 0.0156250 k( 35) = ( -0.5000000 -0.4845621 0.2806667), wk = 0.0312500 k( 36) = ( -0.5000000 -0.4845621 -0.4700491), wk = 0.0156250 cryst. coord. k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0156250 k( 2) = ( 0.0000000 0.0000000 0.2500000), wk = 0.0312500 k( 3) = ( 0.0000000 0.0000000 -0.5000000), wk = 0.0156250 k( 4) = ( 0.0000000 0.2500000 -0.0000000), wk = 0.0312500 k( 5) = ( 0.0000000 0.2500000 0.2500000), wk = 0.0312500 k( 6) = ( 0.0000000 0.2500000 -0.5000000), wk = 0.0312500 k( 7) = ( 0.0000000 0.2500000 -0.2500000), wk = 0.0312500 k( 8) = ( 0.0000000 -0.5000000 0.0000000), wk = 0.0156250 k( 9) = ( 0.0000000 -0.5000000 0.2500000), wk = 0.0312500 k( 10) = ( 0.0000000 -0.5000000 -0.5000000), wk = 0.0156250 k( 11) = ( 0.2500000 0.0000000 0.0000000), wk = 0.0312500 k( 12) = ( 0.2500000 0.0000000 0.2500000), wk = 0.0312500 k( 13) = ( 0.2500000 0.0000000 -0.5000000), wk = 0.0312500 k( 14) = ( 0.2500000 0.0000000 -0.2500000), wk = 0.0312500 k( 15) = ( 0.2500000 0.2500000 -0.0000000), wk = 0.0312500 k( 16) = ( 0.2500000 0.2500000 0.2500000), wk = 0.0312500 k( 17) = ( 0.2500000 0.2500000 -0.5000000), wk = 0.0312500 k( 18) = ( 0.2500000 0.2500000 -0.2500000), wk = 0.0312500 k( 19) = ( 0.2500000 -0.5000000 0.0000000), wk = 0.0312500 k( 20) = ( 0.2500000 -0.5000000 0.2500000), wk = 0.0312500 k( 21) = ( 0.2500000 -0.5000000 -0.5000000), wk = 0.0312500 k( 22) = ( 0.2500000 -0.5000000 -0.2500000), wk = 0.0312500 k( 23) = ( 0.2500000 -0.2500000 0.0000000), wk = 0.0312500 k( 24) = ( 0.2500000 -0.2500000 0.2500000), wk = 0.0312500 k( 25) = ( 0.2500000 -0.2500000 -0.5000000), wk = 0.0312500 k( 26) = ( 0.2500000 -0.2500000 -0.2500000), wk = 0.0312500 k( 27) = ( -0.5000000 -0.0000000 -0.0000000), wk = 0.0156250 k( 28) = ( -0.5000000 -0.0000000 0.2500000), wk = 0.0312500 k( 29) = ( -0.5000000 -0.0000000 -0.5000000), wk = 0.0156250 k( 30) = ( -0.5000000 0.2500000 -0.0000000), wk = 0.0312500 k( 31) = ( -0.5000000 0.2500000 0.2500000), wk = 0.0312500 k( 32) = ( -0.5000000 0.2500000 -0.5000000), wk = 0.0312500 k( 33) = ( -0.5000000 0.2500000 -0.2500000), wk = 0.0312500 k( 34) = ( -0.5000000 -0.5000000 0.0000000), wk = 0.0156250 k( 35) = ( -0.5000000 -0.5000000 0.2500000), wk = 0.0312500 k( 36) = ( -0.5000000 -0.5000000 -0.5000000), wk = 0.0156250 Dense grid: 185725 G-vectors FFT dimensions: ( 72, 72, 72) Smooth grid: 73333 G-vectors FFT dimensions: ( 54, 54, 54) Largest allocated arrays est. size (Mb) dimensions Kohn-Sham Wavefunctions 0.41 Mb ( 278, 96) NL pseudopotentials 0.53 Mb ( 139, 252) Each V/rho on FFT grid 0.08 Mb ( 5184) Each G-vector array 0.02 Mb ( 2583) G-vector shells 0.02 Mb ( 2290) Largest temporary arrays est. size (Mb) dimensions Auxiliary wavefunctions 1.63 Mb ( 278, 384) Each subspace H/S matrix 0.06 Mb ( 64, 64) Each matrix 0.74 Mb ( 252, 2, 96) Arrays for rho mixing 0.63 Mb ( 5184, 8) Check: negative/imaginary core charge= -0.000009 0.000000 Initial potential from superposition of free atoms starting charge 79.99953, renormalised to 80.00000 Starting wfc are 144 randomized atomic wfcs total cpu time spent up to now is 9.5 secs per-process dynamical memory: 9.1 Mb Self-consistent Calculation iteration # 1 ecut= 44.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.00E-02, avg # of iterations = 2.0 total cpu time spent up to now is 28.0 secs total energy = -285.88348645 Ry Harris-Foulkes estimate = -288.04180531 Ry estimated scf accuracy < 3.13201929 Ry iteration # 2 ecut= 44.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.92E-03, avg # of iterations = 3.0 total cpu time spent up to now is 49.0 secs total energy = -285.58478488 Ry Harris-Foulkes estimate = -288.09947191 Ry estimated scf accuracy < 5.87116672 Ry iteration # 3 ecut= 44.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.92E-03, avg # of iterations = 2.2 total cpu time spent up to now is 66.6 secs total energy = -286.87497690 Ry Harris-Foulkes estimate = -287.08609230 Ry estimated scf accuracy < 0.59858785 Ry iteration # 4 ecut= 44.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 7.48E-04, avg # of iterations = 2.0 total cpu time spent up to now is 82.0 secs total energy = -286.95985483 Ry Harris-Foulkes estimate = -286.96316170 Ry estimated scf accuracy < 0.00729017 Ry iteration # 5 ecut= 44.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 9.11E-06, avg # of iterations = 4.9 total cpu time spent up to now is 108.6 secs total energy = -286.96368457 Ry Harris-Foulkes estimate = -286.96623460 Ry estimated scf accuracy < 0.00691629 Ry iteration # 6 ecut= 44.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 8.65E-06, avg # of iterations = 2.0 total cpu time spent up to now is 127.0 secs total energy = -286.96463030 Ry Harris-Foulkes estimate = -286.96506850 Ry estimated scf accuracy < 0.00138095 Ry iteration # 7 ecut= 44.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.73E-06, avg # of iterations = 2.0 total cpu time spent up to now is 141.8 secs total energy = -286.96477178 Ry Harris-Foulkes estimate = -286.96480731 Ry estimated scf accuracy < 0.00009288 Ry iteration # 8 ecut= 44.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.16E-07, avg # of iterations = 3.0 total cpu time spent up to now is 159.6 secs total energy = -286.96479665 Ry Harris-Foulkes estimate = -286.96479859 Ry estimated scf accuracy < 0.00000682 Ry iteration # 9 ecut= 44.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 8.53E-09, avg # of iterations = 2.0 total cpu time spent up to now is 175.7 secs total energy = -286.96479706 Ry Harris-Foulkes estimate = -286.96479749 Ry estimated scf accuracy < 0.00000147 Ry iteration # 10 ecut= 44.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.84E-09, avg # of iterations = 2.1 total cpu time spent up to now is 192.2 secs total energy = -286.96479724 Ry Harris-Foulkes estimate = -286.96479731 Ry estimated scf accuracy < 0.00000018 Ry iteration # 11 ecut= 44.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.19E-10, avg # of iterations = 2.9 total cpu time spent up to now is 209.2 secs total energy = -286.96479728 Ry Harris-Foulkes estimate = -286.96479729 Ry estimated scf accuracy < 0.00000002 Ry iteration # 12 ecut= 44.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.84E-11, avg # of iterations = 2.0 total cpu time spent up to now is 224.3 secs End of self-consistent calculation k = 0.0000 0.0000 0.0000 ( 9135 PWs) bands (ev): -18.3930 -18.3930 -18.1527 -18.1527 -17.5261 -17.5261 -17.5261 -17.5261 -17.4668 -17.4668 -17.3916 -17.3916 -17.3915 -17.3915 -17.3858 -17.3858 -15.9484 -15.9484 -15.9026 -15.9026 -9.7296 -9.7296 -9.7101 -9.7101 -9.7084 -9.7084 -9.5321 -9.5321 -9.5167 -9.5167 -9.5150 -9.5150 -4.2885 -4.2885 -4.2880 -4.2880 -4.1924 -4.1924 -4.1006 -4.1006 -4.0967 -4.0967 -3.6549 -3.6549 -3.4997 -3.4997 -3.3491 -3.3491 -3.3472 -3.3472 -3.3104 -3.3104 -3.2904 -3.2904 -3.2854 -3.2854 -3.2205 -3.2205 -3.2181 -3.2181 -3.2096 -3.2096 -2.9393 -2.9393 -2.9329 -2.9329 -2.8763 -2.8763 -2.5019 -2.5019 -2.4967 -2.4967 -2.4890 -2.4890 -2.4082 -2.4082 -2.4075 -2.4075 -2.4039 -2.4039 3.9545 3.9545 3.9602 3.9602 4.1878 4.1878 4.1896 4.1896 4.1991 4.1991 4.7950 4.7950 4.8003 4.8003 4.8099 4.8099 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 0.2502 ( 9139 PWs) bands (ev): -18.3608 -18.3608 -18.1916 -18.1916 -17.5107 -17.5106 -17.5093 -17.5093 -17.4561 -17.4561 -17.4065 -17.4064 -17.4055 -17.4055 -17.3971 -17.3971 -15.9409 -15.9409 -15.9086 -15.9086 -9.7024 -9.7023 -9.6835 -9.6834 -9.6818 -9.6818 -9.5619 -9.5619 -9.5444 -9.5443 -9.5423 -9.5423 -4.2625 -4.2617 -4.2257 -4.2256 -4.1161 -4.1142 -4.0330 -4.0329 -3.9580 -3.9567 -3.7328 -3.7326 -3.6395 -3.6394 -3.5934 -3.5930 -3.5065 -3.5045 -3.4132 -3.4128 -3.3641 -3.3626 -3.2685 -3.2682 -3.1549 -3.1545 -3.1258 -3.1255 -2.9775 -2.9765 -2.8816 -2.8803 -2.8231 -2.8227 -2.7639 -2.7628 -2.6307 -2.6292 -2.5825 -2.5793 -2.4952 -2.4938 -2.4909 -2.4908 -2.3988 -2.3988 -2.3967 -2.3948 3.9901 3.9903 4.0008 4.0014 4.2188 4.2196 4.2546 4.2549 4.2763 4.2765 4.6456 4.6480 4.7068 4.7078 4.7291 4.7297 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 0.0000-0.5005 ( 9154 PWs) bands (ev): -18.2795 -18.2795 -18.2795 -18.2795 -17.4871 -17.4871 -17.4871 -17.4871 -17.4344 -17.4344 -17.4344 -17.4344 -17.4197 -17.4197 -17.4197 -17.4197 -15.9240 -15.9240 -15.9240 -15.9240 -9.6409 -9.6409 -9.6404 -9.6404 -9.6250 -9.6250 -9.6248 -9.6248 -9.5948 -9.5948 -9.5945 -9.5945 -4.1169 -4.1169 -4.1157 -4.1157 -4.0406 -4.0406 -4.0392 -4.0392 -3.8639 -3.8639 -3.8621 -3.8621 -3.7085 -3.7085 -3.7050 -3.7050 -3.5627 -3.5627 -3.5616 -3.5616 -3.3954 -3.3954 -3.3948 -3.3948 -2.9952 -2.9952 -2.9944 -2.9944 -2.8799 -2.8799 -2.8774 -2.8774 -2.7332 -2.7332 -2.7316 -2.7316 -2.6466 -2.6466 -2.6458 -2.6458 -2.5791 -2.5791 -2.5785 -2.5785 -2.4074 -2.4074 -2.4060 -2.4060 4.0620 4.0620 4.0623 4.0623 4.3575 4.3575 4.3583 4.3583 4.4189 4.4189 4.4211 4.4211 4.5490 4.5490 4.5495 4.5495 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 0.2501-0.0076 ( 9139 PWs) bands (ev): -18.3608 -18.3608 -18.1916 -18.1916 -17.5107 -17.5107 -17.5093 -17.5093 -17.4561 -17.4561 -17.4065 -17.4064 -17.4055 -17.4055 -17.3971 -17.3971 -15.9409 -15.9409 -15.9086 -15.9086 -9.7024 -9.7023 -9.6835 -9.6834 -9.6818 -9.6818 -9.5619 -9.5619 -9.5444 -9.5443 -9.5423 -9.5423 -4.2625 -4.2617 -4.2257 -4.2256 -4.1161 -4.1142 -4.0330 -4.0329 -3.9580 -3.9567 -3.7328 -3.7326 -3.6395 -3.6394 -3.5934 -3.5930 -3.5065 -3.5045 -3.4132 -3.4128 -3.3641 -3.3626 -3.2685 -3.2682 -3.1549 -3.1545 -3.1258 -3.1255 -2.9775 -2.9765 -2.8816 -2.8803 -2.8231 -2.8227 -2.7639 -2.7628 -2.6307 -2.6292 -2.5825 -2.5793 -2.4952 -2.4938 -2.4909 -2.4908 -2.3988 -2.3988 -2.3967 -2.3948 3.9901 3.9903 4.0008 4.0014 4.2188 4.2196 4.2546 4.2549 4.2763 4.2765 4.6456 4.6480 4.7068 4.7078 4.7291 4.7297 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 0.2501 0.2426 ( 9140 PWs) bands (ev): -18.3372 -18.3372 -18.2113 -18.2113 -17.5281 -17.5281 -17.4891 -17.4891 -17.4390 -17.4390 -17.4316 -17.4316 -17.4125 -17.4125 -17.3936 -17.3936 -15.9337 -15.9337 -15.9129 -15.9129 -9.7065 -9.7064 -9.6661 -9.6661 -9.6288 -9.6288 -9.6254 -9.6252 -9.5703 -9.5703 -9.5198 -9.5198 -4.2472 -4.2468 -4.2219 -4.2215 -4.0025 -4.0025 -3.9650 -3.9629 -3.8936 -3.8926 -3.8902 -3.8894 -3.7438 -3.7417 -3.5669 -3.5664 -3.4602 -3.4578 -3.4539 -3.4530 -3.3510 -3.3489 -3.2491 -3.2488 -3.1322 -3.1310 -3.0804 -3.0797 -2.9338 -2.9334 -2.9276 -2.9255 -2.8130 -2.8128 -2.7528 -2.7499 -2.6655 -2.6634 -2.6188 -2.6180 -2.5588 -2.5560 -2.5026 -2.4992 -2.4779 -2.4776 -2.3571 -2.3554 3.9801 3.9811 4.0689 4.0696 4.2251 4.2280 4.3014 4.3021 4.3712 4.3722 4.4866 4.4884 4.6397 4.6403 4.6635 4.6636 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 0.2501-0.5081 ( 9160 PWs) bands (ev): -18.2770 -18.2770 -18.2697 -18.2697 -17.5108 -17.5108 -17.4851 -17.4851 -17.4605 -17.4605 -17.4275 -17.4275 -17.4154 -17.4154 -17.4012 -17.4012 -15.9232 -15.9232 -15.9203 -15.9203 -9.6968 -9.6964 -9.6745 -9.6740 -9.6311 -9.6308 -9.6046 -9.6042 -9.5627 -9.5623 -9.5480 -9.5476 -4.1915 -4.1907 -4.1522 -4.1502 -4.1242 -4.1221 -3.9966 -3.9962 -3.8355 -3.8346 -3.7584 -3.7577 -3.7038 -3.7029 -3.6221 -3.6203 -3.5426 -3.5410 -3.4746 -3.4723 -3.3114 -3.3110 -3.2822 -3.2807 -3.0821 -3.0799 -3.0169 -3.0150 -2.9718 -2.9692 -2.9062 -2.9055 -2.8037 -2.8020 -2.7677 -2.7662 -2.7134 -2.7116 -2.6574 -2.6546 -2.6475 -2.6465 -2.5152 -2.5139 -2.4504 -2.4492 -2.3626 -2.3622 4.0067 4.0079 4.1188 4.1219 4.2643 4.2682 4.3363 4.3382 4.3966 4.3974 4.4286 4.4313 4.5526 4.5541 4.6716 4.6732 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 0.2501-0.2578 ( 9160 PWs) bands (ev): -18.3328 -18.3328 -18.2176 -18.2176 -17.5111 -17.5111 -17.4853 -17.4853 -17.4638 -17.4638 -17.4310 -17.4310 -17.4088 -17.4088 -17.3921 -17.3921 -15.9356 -15.9356 -15.9108 -15.9108 -9.7238 -9.7238 -9.6714 -9.6713 -9.6291 -9.6290 -9.5978 -9.5977 -9.5649 -9.5647 -9.5292 -9.5292 -4.2796 -4.2791 -4.1469 -4.1467 -4.1144 -4.1142 -4.0001 -3.9990 -3.8841 -3.8814 -3.7963 -3.7945 -3.6941 -3.6931 -3.5655 -3.5640 -3.4888 -3.4880 -3.4505 -3.4491 -3.3799 -3.3782 -3.2525 -3.2518 -3.1257 -3.1244 -3.0773 -3.0755 -2.9891 -2.9876 -2.9166 -2.9156 -2.7889 -2.7884 -2.7549 -2.7513 -2.6985 -2.6959 -2.5871 -2.5827 -2.5757 -2.5712 -2.4903 -2.4886 -2.4230 -2.4220 -2.3870 -2.3848 3.9865 3.9905 4.0605 4.0636 4.2203 4.2215 4.2520 4.2534 4.3363 4.3370 4.6017 4.6041 4.6288 4.6311 4.7312 4.7329 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 = 0.0000-0.5002 0.0152 ( 9154 PWs) bands (ev): -18.2795 -18.2795 -18.2795 -18.2795 -17.4871 -17.4871 -17.4871 -17.4871 -17.4344 -17.4344 -17.4344 -17.4344 -17.4197 -17.4197 -17.4197 -17.4197 -15.9240 -15.9240 -15.9240 -15.9240 -9.6409 -9.6409 -9.6404 -9.6404 -9.6250 -9.6250 -9.6248 -9.6248 -9.5948 -9.5948 -9.5945 -9.5945 -4.1169 -4.1169 -4.1157 -4.1157 -4.0406 -4.0406 -4.0392 -4.0392 -3.8639 -3.8639 -3.8621 -3.8621 -3.7085 -3.7085 -3.7050 -3.7050 -3.5627 -3.5627 -3.5616 -3.5616 -3.3954 -3.3954 -3.3948 -3.3948 -2.9952 -2.9952 -2.9944 -2.9944 -2.8799 -2.8799 -2.8774 -2.8774 -2.7332 -2.7332 -2.7316 -2.7316 -2.6466 -2.6466 -2.6458 -2.6458 -2.5791 -2.5791 -2.5785 -2.5785 -2.4074 -2.4074 -2.4060 -2.4060 4.0620 4.0620 4.0623 4.0623 4.3575 4.3575 4.3583 4.3583 4.4189 4.4189 4.4211 4.4211 4.5490 4.5491 4.5495 4.5495 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 = 0.0000-0.5002 0.2655 ( 9160 PWs) bands (ev): -18.2770 -18.2770 -18.2697 -18.2697 -17.5108 -17.5108 -17.4851 -17.4851 -17.4605 -17.4605 -17.4275 -17.4275 -17.4154 -17.4154 -17.4012 -17.4012 -15.9232 -15.9232 -15.9203 -15.9203 -9.6968 -9.6964 -9.6745 -9.6740 -9.6311 -9.6308 -9.6046 -9.6042 -9.5627 -9.5623 -9.5480 -9.5476 -4.1915 -4.1907 -4.1522 -4.1502 -4.1242 -4.1221 -3.9966 -3.9962 -3.8355 -3.8346 -3.7584 -3.7577 -3.7038 -3.7029 -3.6221 -3.6203 -3.5426 -3.5410 -3.4746 -3.4723 -3.3114 -3.3110 -3.2822 -3.2807 -3.0821 -3.0799 -3.0169 -3.0150 -2.9718 -2.9692 -2.9062 -2.9055 -2.8037 -2.8020 -2.7677 -2.7662 -2.7134 -2.7116 -2.6574 -2.6546 -2.6475 -2.6466 -2.5152 -2.5139 -2.4504 -2.4492 -2.3626 -2.3622 4.0067 4.0079 4.1188 4.1219 4.2643 4.2682 4.3363 4.3382 4.3966 4.3974 4.4286 4.4313 4.5526 4.5541 4.6716 4.6732 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 = 0.0000-0.5002-0.4853 ( 9180 PWs) bands (ev): -18.2724 -18.2724 -18.2618 -18.2618 -17.5270 -17.5270 -17.5035 -17.5035 -17.4488 -17.4488 -17.4353 -17.4353 -17.4049 -17.4049 -17.3995 -17.3995 -15.9217 -15.9217 -15.9174 -15.9174 -9.7207 -9.7207 -9.7000 -9.7000 -9.6216 -9.6216 -9.6122 -9.6122 -9.5336 -9.5336 -9.5243 -9.5243 -4.2387 -4.2387 -4.1973 -4.1973 -4.1490 -4.1490 -4.0104 -4.0104 -3.7599 -3.7599 -3.7542 -3.7542 -3.6224 -3.6224 -3.4986 -3.4986 -3.4938 -3.4938 -3.3439 -3.3439 -3.2494 -3.2494 -3.2183 -3.2183 -3.1656 -3.1656 -3.1146 -3.1146 -2.9789 -2.9789 -2.9612 -2.9612 -2.8808 -2.8808 -2.8073 -2.8073 -2.8036 -2.8036 -2.6649 -2.6649 -2.6546 -2.6546 -2.5894 -2.5894 -2.4110 -2.4110 -2.3364 -2.3364 3.9662 3.9662 4.0959 4.0959 4.3200 4.3200 4.3430 4.3430 4.3859 4.3859 4.4164 4.4164 4.5713 4.5713 4.5886 4.5886 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 = 0.2500-0.0078-0.0076 ( 9139 PWs) bands (ev): -18.3608 -18.3608 -18.1916 -18.1916 -17.5107 -17.5107 -17.5093 -17.5093 -17.4561 -17.4561 -17.4065 -17.4064 -17.4055 -17.4055 -17.3971 -17.3971 -15.9409 -15.9409 -15.9086 -15.9086 -9.7024 -9.7023 -9.6835 -9.6834 -9.6818 -9.6818 -9.5619 -9.5619 -9.5444 -9.5443 -9.5423 -9.5423 -4.2625 -4.2617 -4.2257 -4.2256 -4.1161 -4.1142 -4.0330 -4.0329 -3.9580 -3.9567 -3.7328 -3.7326 -3.6395 -3.6394 -3.5934 -3.5930 -3.5065 -3.5045 -3.4132 -3.4128 -3.3641 -3.3626 -3.2685 -3.2682 -3.1549 -3.1545 -3.1258 -3.1255 -2.9775 -2.9765 -2.8816 -2.8803 -2.8231 -2.8227 -2.7639 -2.7628 -2.6307 -2.6292 -2.5825 -2.5793 -2.4952 -2.4938 -2.4909 -2.4908 -2.3988 -2.3988 -2.3967 -2.3948 3.9901 3.9903 4.0008 4.0014 4.2188 4.2196 4.2546 4.2549 4.2763 4.2765 4.6456 4.6480 4.7068 4.7078 4.7291 4.7297 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 = 0.2500-0.0078 0.2426 ( 9140 PWs) bands (ev): -18.3372 -18.3372 -18.2113 -18.2113 -17.5281 -17.5281 -17.4891 -17.4891 -17.4390 -17.4390 -17.4316 -17.4316 -17.4125 -17.4125 -17.3935 -17.3935 -15.9337 -15.9337 -15.9129 -15.9129 -9.7065 -9.7064 -9.6661 -9.6661 -9.6288 -9.6288 -9.6254 -9.6252 -9.5703 -9.5703 -9.5198 -9.5198 -4.2472 -4.2468 -4.2218 -4.2215 -4.0025 -4.0025 -3.9650 -3.9629 -3.8936 -3.8927 -3.8902 -3.8894 -3.7438 -3.7417 -3.5669 -3.5664 -3.4602 -3.4578 -3.4539 -3.4530 -3.3510 -3.3489 -3.2491 -3.2488 -3.1322 -3.1310 -3.0804 -3.0797 -2.9338 -2.9334 -2.9276 -2.9255 -2.8130 -2.8128 -2.7528 -2.7499 -2.6655 -2.6634 -2.6188 -2.6180 -2.5588 -2.5560 -2.5026 -2.4992 -2.4779 -2.4776 -2.3571 -2.3554 3.9801 3.9811 4.0689 4.0696 4.2251 4.2280 4.3014 4.3021 4.3712 4.3722 4.4866 4.4884 4.6397 4.6403 4.6635 4.6637 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 = 0.2500-0.0078-0.5081 ( 9160 PWs) bands (ev): -18.2770 -18.2770 -18.2697 -18.2697 -17.5108 -17.5108 -17.4851 -17.4851 -17.4605 -17.4605 -17.4275 -17.4275 -17.4154 -17.4154 -17.4012 -17.4012 -15.9232 -15.9232 -15.9203 -15.9203 -9.6968 -9.6964 -9.6745 -9.6740 -9.6311 -9.6308 -9.6046 -9.6042 -9.5627 -9.5623 -9.5480 -9.5476 -4.1915 -4.1907 -4.1522 -4.1502 -4.1242 -4.1221 -3.9966 -3.9962 -3.8355 -3.8346 -3.7584 -3.7577 -3.7038 -3.7029 -3.6221 -3.6204 -3.5426 -3.5410 -3.4746 -3.4723 -3.3114 -3.3110 -3.2822 -3.2807 -3.0821 -3.0799 -3.0169 -3.0150 -2.9718 -2.9692 -2.9062 -2.9055 -2.8037 -2.8020 -2.7677 -2.7662 -2.7134 -2.7116 -2.6574 -2.6546 -2.6475 -2.6465 -2.5152 -2.5140 -2.4504 -2.4492 -2.3626 -2.3622 4.0067 4.0079 4.1188 4.1219 4.2643 4.2682 4.3363 4.3382 4.3966 4.3974 4.4286 4.4313 4.5526 4.5541 4.6716 4.6732 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 = 0.2500-0.0078-0.2578 ( 9160 PWs) bands (ev): -18.3328 -18.3328 -18.2176 -18.2176 -17.5111 -17.5111 -17.4853 -17.4853 -17.4638 -17.4638 -17.4310 -17.4310 -17.4088 -17.4088 -17.3922 -17.3921 -15.9356 -15.9356 -15.9108 -15.9108 -9.7238 -9.7238 -9.6714 -9.6713 -9.6291 -9.6290 -9.5978 -9.5977 -9.5649 -9.5647 -9.5292 -9.5292 -4.2796 -4.2791 -4.1469 -4.1467 -4.1144 -4.1142 -4.0001 -3.9990 -3.8841 -3.8814 -3.7963 -3.7945 -3.6941 -3.6931 -3.5654 -3.5640 -3.4888 -3.4880 -3.4505 -3.4491 -3.3799 -3.3782 -3.2525 -3.2518 -3.1257 -3.1244 -3.0773 -3.0755 -2.9891 -2.9876 -2.9166 -2.9156 -2.7889 -2.7884 -2.7549 -2.7513 -2.6985 -2.6959 -2.5871 -2.5827 -2.5757 -2.5712 -2.4903 -2.4886 -2.4230 -2.4220 -2.3870 -2.3848 3.9865 3.9905 4.0605 4.0636 4.2203 4.2215 4.2520 4.2534 4.3363 4.3370 4.6017 4.6041 4.6288 4.6311 4.7312 4.7329 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 = 0.2500 0.2423-0.0152 ( 9140 PWs) bands (ev): -18.3372 -18.3372 -18.2113 -18.2113 -17.5281 -17.5281 -17.4891 -17.4891 -17.4390 -17.4390 -17.4316 -17.4316 -17.4125 -17.4125 -17.3935 -17.3935 -15.9337 -15.9337 -15.9129 -15.9129 -9.7065 -9.7064 -9.6661 -9.6661 -9.6288 -9.6288 -9.6254 -9.6252 -9.5703 -9.5703 -9.5198 -9.5198 -4.2472 -4.2468 -4.2218 -4.2215 -4.0025 -4.0025 -3.9650 -3.9629 -3.8936 -3.8927 -3.8902 -3.8894 -3.7438 -3.7417 -3.5669 -3.5664 -3.4602 -3.4578 -3.4539 -3.4530 -3.3510 -3.3489 -3.2491 -3.2488 -3.1322 -3.1310 -3.0804 -3.0797 -2.9338 -2.9334 -2.9276 -2.9255 -2.8130 -2.8128 -2.7528 -2.7499 -2.6655 -2.6634 -2.6188 -2.6180 -2.5588 -2.5560 -2.5026 -2.4992 -2.4779 -2.4776 -2.3571 -2.3554 3.9801 3.9811 4.0689 4.0696 4.2251 4.2280 4.3014 4.3021 4.3712 4.3721 4.4866 4.4884 4.6397 4.6403 4.6635 4.6637 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 = 0.2500 0.2423 0.2350 ( 9177 PWs) bands (ev): -18.3195 -18.3195 -18.2219 -18.2219 -17.5106 -17.5106 -17.5105 -17.5105 -17.4461 -17.4461 -17.4145 -17.4145 -17.4144 -17.4144 -17.4106 -17.4106 -15.9273 -15.9273 -15.9154 -15.9154 -9.6796 -9.6796 -9.6779 -9.6779 -9.6732 -9.6732 -9.5929 -9.5929 -9.5471 -9.5471 -9.5453 -9.5453 -4.2075 -4.2075 -4.2060 -4.2051 -4.0737 -4.0737 -3.9218 -3.9218 -3.9192 -3.9191 -3.8512 -3.8512 -3.6211 -3.6211 -3.6182 -3.6170 -3.4700 -3.4700 -3.3757 -3.3739 -3.3739 -3.3732 -3.3387 -3.3387 -3.1019 -3.1019 -2.9751 -2.9751 -2.9733 -2.9720 -2.8295 -2.8295 -2.8267 -2.8246 -2.8156 -2.8156 -2.6894 -2.6894 -2.6620 -2.6620 -2.6569 -2.6562 -2.4753 -2.4743 -2.4743 -2.4733 -2.4279 -2.4279 4.0642 4.0642 4.0683 4.0695 4.2593 4.2593 4.2797 4.2797 4.2843 4.2845 4.4995 4.4995 4.5858 4.5858 4.5888 4.5900 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 = 0.2500 0.2423-0.5157 ( 9173 PWs) bands (ev): -18.2734 -18.2734 -18.2628 -18.2628 -17.5073 -17.5073 -17.4762 -17.4762 -17.4659 -17.4659 -17.4551 -17.4551 -17.4100 -17.4100 -17.4034 -17.4034 -15.9213 -15.9213 -15.9172 -15.9172 -9.7062 -9.7062 -9.6769 -9.6769 -9.6142 -9.6141 -9.6088 -9.6088 -9.5588 -9.5587 -9.5506 -9.5506 -4.1918 -4.1915 -4.1763 -4.1754 -4.0790 -4.0787 -3.9993 -3.9984 -3.7906 -3.7903 -3.7865 -3.7858 -3.6372 -3.6360 -3.6046 -3.6036 -3.5197 -3.5188 -3.4775 -3.4774 -3.3209 -3.3202 -3.2617 -3.2615 -3.0226 -3.0219 -3.0198 -3.0192 -2.9720 -2.9711 -2.9465 -2.9447 -2.8139 -2.8138 -2.7820 -2.7809 -2.7564 -2.7546 -2.6778 -2.6752 -2.5900 -2.5900 -2.5680 -2.5668 -2.4805 -2.4800 -2.4371 -2.4368 4.0724 4.0729 4.1389 4.1396 4.2369 4.2377 4.2562 4.2576 4.3672 4.3707 4.3749 4.3785 4.5887 4.5895 4.6526 4.6542 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 = 0.2500 0.2423-0.2655 ( 9180 PWs) bands (ev): -18.3128 -18.3128 -18.2303 -18.2303 -17.5133 -17.5133 -17.4772 -17.4772 -17.4616 -17.4616 -17.4468 -17.4468 -17.4051 -17.4051 -17.4011 -17.4011 -15.9299 -15.9299 -15.9124 -15.9124 -9.7000 -9.6999 -9.6830 -9.6828 -9.6340 -9.6339 -9.5916 -9.5915 -9.5627 -9.5626 -9.5452 -9.5451 -4.2237 -4.2237 -4.1935 -4.1931 -4.0394 -4.0390 -3.9935 -3.9935 -3.8416 -3.8412 -3.8159 -3.8157 -3.6703 -3.6696 -3.6484 -3.6477 -3.4605 -3.4593 -3.4517 -3.4507 -3.3236 -3.3230 -3.2981 -3.2977 -3.1454 -3.1452 -2.9827 -2.9804 -2.9531 -2.9517 -2.9171 -2.9149 -2.8593 -2.8569 -2.7882 -2.7857 -2.6873 -2.6869 -2.6238 -2.6236 -2.5824 -2.5801 -2.4980 -2.4974 -2.4588 -2.4570 -2.4290 -2.4280 4.0274 4.0281 4.0950 4.0953 4.2069 4.2091 4.2814 4.2817 4.3780 4.3801 4.4720 4.4736 4.6319 4.6321 4.6868 4.6909 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 = 0.2500-0.5081 0.0076 ( 9160 PWs) bands (ev): -18.2770 -18.2770 -18.2697 -18.2697 -17.5108 -17.5108 -17.4851 -17.4851 -17.4605 -17.4605 -17.4275 -17.4275 -17.4154 -17.4154 -17.4012 -17.4012 -15.9232 -15.9232 -15.9203 -15.9203 -9.6968 -9.6964 -9.6745 -9.6740 -9.6311 -9.6308 -9.6046 -9.6042 -9.5626 -9.5623 -9.5480 -9.5476 -4.1915 -4.1907 -4.1522 -4.1502 -4.1242 -4.1221 -3.9966 -3.9962 -3.8355 -3.8346 -3.7584 -3.7577 -3.7038 -3.7029 -3.6221 -3.6203 -3.5426 -3.5410 -3.4746 -3.4723 -3.3114 -3.3110 -3.2822 -3.2807 -3.0821 -3.0799 -3.0169 -3.0150 -2.9718 -2.9692 -2.9062 -2.9055 -2.8037 -2.8020 -2.7677 -2.7662 -2.7134 -2.7116 -2.6574 -2.6546 -2.6475 -2.6465 -2.5152 -2.5139 -2.4504 -2.4492 -2.3626 -2.3622 4.0067 4.0079 4.1188 4.1219 4.2643 4.2682 4.3363 4.3382 4.3966 4.3974 4.4286 4.4313 4.5526 4.5541 4.6716 4.6732 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 = 0.2500-0.5081 0.2578 ( 9173 PWs) bands (ev): -18.2734 -18.2734 -18.2628 -18.2628 -17.5073 -17.5073 -17.4762 -17.4762 -17.4659 -17.4659 -17.4551 -17.4551 -17.4100 -17.4100 -17.4034 -17.4034 -15.9213 -15.9213 -15.9172 -15.9172 -9.7062 -9.7062 -9.6769 -9.6769 -9.6142 -9.6141 -9.6088 -9.6088 -9.5588 -9.5587 -9.5506 -9.5506 -4.1918 -4.1915 -4.1763 -4.1754 -4.0790 -4.0787 -3.9993 -3.9984 -3.7906 -3.7903 -3.7865 -3.7858 -3.6372 -3.6360 -3.6046 -3.6036 -3.5197 -3.5188 -3.4775 -3.4774 -3.3209 -3.3202 -3.2617 -3.2615 -3.0226 -3.0219 -3.0198 -3.0192 -2.9720 -2.9711 -2.9465 -2.9447 -2.8139 -2.8138 -2.7820 -2.7809 -2.7564 -2.7546 -2.6778 -2.6752 -2.5900 -2.5900 -2.5680 -2.5668 -2.4805 -2.4800 -2.4371 -2.4368 4.0724 4.0729 4.1389 4.1396 4.2369 4.2377 4.2562 4.2576 4.3672 4.3707 4.3749 4.3785 4.5887 4.5895 4.6526 4.6542 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 = 0.2500-0.5081-0.4929 ( 9188 PWs) bands (ev): -18.2664 -18.2664 -18.2588 -18.2588 -17.5091 -17.5091 -17.4899 -17.4899 -17.4562 -17.4562 -17.4439 -17.4439 -17.4233 -17.4233 -17.4132 -17.4132 -15.9181 -15.9181 -15.9151 -15.9151 -9.6950 -9.6950 -9.6743 -9.6743 -9.6200 -9.6200 -9.6152 -9.6151 -9.5611 -9.5610 -9.5500 -9.5499 -4.1693 -4.1687 -4.1413 -4.1408 -4.0831 -4.0830 -4.0006 -4.0001 -3.8071 -3.8064 -3.7446 -3.7442 -3.6627 -3.6627 -3.5536 -3.5534 -3.4972 -3.4972 -3.4387 -3.4384 -3.3140 -3.3138 -3.2989 -3.2989 -3.0669 -3.0661 -3.0259 -3.0252 -2.8811 -2.8800 -2.8719 -2.8717 -2.8452 -2.8451 -2.8036 -2.8027 -2.7947 -2.7940 -2.6909 -2.6903 -2.6782 -2.6776 -2.6158 -2.6146 -2.5004 -2.4997 -2.4486 -2.4484 4.0570 4.0571 4.1602 4.1612 4.2524 4.2541 4.2758 4.2773 4.3409 4.3443 4.3778 4.3808 4.6068 4.6072 4.6185 4.6188 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 = 0.2500-0.5081-0.2426 ( 9202 PWs) bands (ev): -18.2680 -18.2680 -18.2680 -18.2680 -17.5007 -17.5007 -17.5007 -17.5007 -17.4462 -17.4462 -17.4462 -17.4462 -17.4122 -17.4122 -17.4122 -17.4122 -15.9192 -15.9192 -15.9191 -15.9191 -9.6771 -9.6771 -9.6765 -9.6765 -9.6278 -9.6277 -9.6272 -9.6272 -9.5542 -9.5542 -9.5538 -9.5538 -4.1686 -4.1686 -4.1670 -4.1670 -4.0292 -4.0292 -4.0278 -4.0278 -3.7974 -3.7974 -3.7960 -3.7960 -3.6498 -3.6498 -3.6482 -3.6482 -3.5313 -3.5313 -3.5299 -3.5299 -3.2225 -3.2224 -3.2221 -3.2221 -3.0511 -3.0511 -3.0492 -3.0492 -2.9762 -2.9762 -2.9736 -2.9736 -2.8027 -2.8027 -2.8003 -2.8003 -2.7060 -2.7060 -2.7026 -2.7026 -2.5756 -2.5756 -2.5739 -2.5739 -2.4503 -2.4503 -2.4491 -2.4491 4.0893 4.0893 4.0918 4.0918 4.2751 4.2751 4.2796 4.2796 4.3979 4.3979 4.4009 4.4009 4.5953 4.5953 4.5970 4.5970 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 = 0.2500-0.2580 0.0000 ( 9160 PWs) bands (ev): -18.3328 -18.3328 -18.2176 -18.2176 -17.5111 -17.5111 -17.4853 -17.4853 -17.4638 -17.4638 -17.4310 -17.4310 -17.4088 -17.4088 -17.3922 -17.3921 -15.9356 -15.9356 -15.9108 -15.9108 -9.7238 -9.7238 -9.6714 -9.6713 -9.6291 -9.6290 -9.5978 -9.5977 -9.5649 -9.5647 -9.5292 -9.5292 -4.2796 -4.2791 -4.1469 -4.1467 -4.1144 -4.1142 -4.0001 -3.9990 -3.8841 -3.8814 -3.7963 -3.7945 -3.6941 -3.6931 -3.5654 -3.5640 -3.4888 -3.4880 -3.4505 -3.4491 -3.3799 -3.3782 -3.2525 -3.2518 -3.1257 -3.1244 -3.0773 -3.0755 -2.9891 -2.9876 -2.9166 -2.9156 -2.7889 -2.7884 -2.7549 -2.7513 -2.6985 -2.6959 -2.5871 -2.5827 -2.5757 -2.5712 -2.4903 -2.4886 -2.4230 -2.4220 -2.3870 -2.3848 3.9865 3.9905 4.0605 4.0636 4.2203 4.2215 4.2520 4.2534 4.3363 4.3370 4.6017 4.6041 4.6288 4.6311 4.7312 4.7329 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 = 0.2500-0.2580 0.2502 ( 9180 PWs) bands (ev): -18.3128 -18.3128 -18.2303 -18.2303 -17.5133 -17.5133 -17.4772 -17.4772 -17.4616 -17.4616 -17.4468 -17.4468 -17.4052 -17.4051 -17.4011 -17.4011 -15.9299 -15.9299 -15.9124 -15.9124 -9.7000 -9.6999 -9.6830 -9.6828 -9.6340 -9.6339 -9.5916 -9.5915 -9.5627 -9.5626 -9.5452 -9.5451 -4.2237 -4.2237 -4.1935 -4.1931 -4.0394 -4.0390 -3.9935 -3.9935 -3.8416 -3.8412 -3.8159 -3.8157 -3.6703 -3.6696 -3.6484 -3.6477 -3.4605 -3.4593 -3.4517 -3.4507 -3.3236 -3.3230 -3.2981 -3.2977 -3.1454 -3.1452 -2.9827 -2.9804 -2.9531 -2.9517 -2.9171 -2.9149 -2.8593 -2.8569 -2.7882 -2.7857 -2.6873 -2.6869 -2.6238 -2.6236 -2.5824 -2.5801 -2.4980 -2.4974 -2.4588 -2.4570 -2.4290 -2.4280 4.0274 4.0281 4.0950 4.0953 4.2069 4.2091 4.2814 4.2817 4.3780 4.3801 4.4720 4.4736 4.6319 4.6321 4.6868 4.6909 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 = 0.2500-0.2580-0.5005 ( 9202 PWs) bands (ev): -18.2680 -18.2680 -18.2680 -18.2680 -17.5007 -17.5007 -17.5007 -17.5007 -17.4462 -17.4462 -17.4462 -17.4462 -17.4122 -17.4122 -17.4122 -17.4122 -15.9192 -15.9192 -15.9191 -15.9191 -9.6771 -9.6771 -9.6765 -9.6765 -9.6278 -9.6277 -9.6272 -9.6272 -9.5542 -9.5542 -9.5538 -9.5538 -4.1686 -4.1686 -4.1670 -4.1670 -4.0292 -4.0292 -4.0278 -4.0278 -3.7974 -3.7974 -3.7960 -3.7960 -3.6498 -3.6498 -3.6482 -3.6482 -3.5313 -3.5313 -3.5299 -3.5299 -3.2225 -3.2224 -3.2221 -3.2221 -3.0511 -3.0511 -3.0492 -3.0492 -2.9762 -2.9762 -2.9736 -2.9736 -2.8027 -2.8027 -2.8003 -2.8003 -2.7060 -2.7060 -2.7026 -2.7026 -2.5756 -2.5756 -2.5739 -2.5739 -2.4503 -2.4503 -2.4491 -2.4491 4.0893 4.0893 4.0918 4.0918 4.2751 4.2751 4.2796 4.2796 4.3979 4.3979 4.4009 4.4009 4.5953 4.5953 4.5970 4.5970 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 = 0.2500-0.2580-0.2502 ( 9180 PWs) bands (ev): -18.3128 -18.3128 -18.2303 -18.2303 -17.5133 -17.5133 -17.4772 -17.4772 -17.4616 -17.4616 -17.4468 -17.4468 -17.4052 -17.4052 -17.4011 -17.4011 -15.9299 -15.9299 -15.9124 -15.9124 -9.7000 -9.6999 -9.6830 -9.6828 -9.6340 -9.6339 -9.5916 -9.5915 -9.5627 -9.5626 -9.5452 -9.5450 -4.2237 -4.2237 -4.1935 -4.1931 -4.0394 -4.0390 -3.9935 -3.9935 -3.8416 -3.8412 -3.8159 -3.8157 -3.6703 -3.6696 -3.6485 -3.6477 -3.4605 -3.4593 -3.4517 -3.4507 -3.3236 -3.3230 -3.2981 -3.2977 -3.1454 -3.1452 -2.9827 -2.9804 -2.9531 -2.9517 -2.9171 -2.9149 -2.8593 -2.8569 -2.7882 -2.7857 -2.6873 -2.6869 -2.6238 -2.6236 -2.5824 -2.5801 -2.4980 -2.4974 -2.4588 -2.4570 -2.4290 -2.4280 4.0274 4.0281 4.0950 4.0953 4.2069 4.2091 4.2814 4.2817 4.3780 4.3802 4.4720 4.4736 4.6319 4.6321 4.6868 4.6909 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 =-0.5000 0.0157 0.0152 ( 9154 PWs) bands (ev): -18.2795 -18.2795 -18.2795 -18.2795 -17.4871 -17.4871 -17.4871 -17.4871 -17.4344 -17.4344 -17.4344 -17.4344 -17.4197 -17.4197 -17.4197 -17.4197 -15.9240 -15.9240 -15.9240 -15.9240 -9.6409 -9.6409 -9.6404 -9.6404 -9.6250 -9.6250 -9.6248 -9.6248 -9.5948 -9.5948 -9.5945 -9.5945 -4.1169 -4.1169 -4.1157 -4.1157 -4.0406 -4.0406 -4.0392 -4.0392 -3.8639 -3.8639 -3.8621 -3.8621 -3.7085 -3.7085 -3.7050 -3.7050 -3.5627 -3.5627 -3.5616 -3.5616 -3.3954 -3.3954 -3.3948 -3.3948 -2.9951 -2.9951 -2.9944 -2.9944 -2.8799 -2.8799 -2.8774 -2.8774 -2.7332 -2.7332 -2.7316 -2.7316 -2.6466 -2.6466 -2.6458 -2.6458 -2.5791 -2.5791 -2.5785 -2.5785 -2.4074 -2.4074 -2.4060 -2.4060 4.0620 4.0620 4.0623 4.0623 4.3575 4.3575 4.3583 4.3583 4.4189 4.4189 4.4211 4.4211 4.5490 4.5491 4.5495 4.5495 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 =-0.5000 0.0157 0.2655 ( 9160 PWs) bands (ev): -18.2770 -18.2770 -18.2697 -18.2697 -17.5108 -17.5108 -17.4851 -17.4851 -17.4605 -17.4605 -17.4275 -17.4275 -17.4154 -17.4154 -17.4012 -17.4012 -15.9232 -15.9232 -15.9203 -15.9203 -9.6968 -9.6964 -9.6745 -9.6740 -9.6311 -9.6308 -9.6046 -9.6042 -9.5627 -9.5623 -9.5480 -9.5476 -4.1915 -4.1907 -4.1522 -4.1502 -4.1242 -4.1221 -3.9966 -3.9962 -3.8355 -3.8346 -3.7584 -3.7578 -3.7039 -3.7029 -3.6221 -3.6203 -3.5426 -3.5410 -3.4746 -3.4723 -3.3114 -3.3110 -3.2822 -3.2807 -3.0821 -3.0799 -3.0169 -3.0150 -2.9718 -2.9692 -2.9062 -2.9055 -2.8037 -2.8020 -2.7677 -2.7662 -2.7134 -2.7116 -2.6574 -2.6546 -2.6475 -2.6465 -2.5152 -2.5139 -2.4504 -2.4492 -2.3626 -2.3622 4.0067 4.0079 4.1188 4.1219 4.2643 4.2682 4.3363 4.3382 4.3966 4.3974 4.4286 4.4313 4.5526 4.5541 4.6716 4.6732 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 =-0.5000 0.0157-0.4853 ( 9180 PWs) bands (ev): -18.2724 -18.2724 -18.2618 -18.2618 -17.5270 -17.5270 -17.5035 -17.5035 -17.4488 -17.4488 -17.4353 -17.4353 -17.4049 -17.4049 -17.3995 -17.3995 -15.9217 -15.9217 -15.9174 -15.9174 -9.7207 -9.7207 -9.7000 -9.7000 -9.6216 -9.6216 -9.6122 -9.6122 -9.5336 -9.5336 -9.5243 -9.5243 -4.2387 -4.2387 -4.1973 -4.1973 -4.1490 -4.1490 -4.0104 -4.0104 -3.7599 -3.7599 -3.7542 -3.7542 -3.6224 -3.6224 -3.4986 -3.4986 -3.4938 -3.4938 -3.3439 -3.3439 -3.2494 -3.2494 -3.2183 -3.2183 -3.1656 -3.1656 -3.1146 -3.1146 -2.9789 -2.9789 -2.9612 -2.9612 -2.8808 -2.8808 -2.8073 -2.8073 -2.8036 -2.8036 -2.6649 -2.6649 -2.6546 -2.6546 -2.5894 -2.5894 -2.4110 -2.4110 -2.3364 -2.3364 3.9662 3.9662 4.0959 4.0959 4.3200 4.3200 4.3430 4.3430 4.3859 4.3859 4.4164 4.4164 4.5713 4.5713 4.5886 4.5886 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 =-0.5000 0.2658 0.0076 ( 9160 PWs) bands (ev): -18.2770 -18.2770 -18.2697 -18.2697 -17.5108 -17.5108 -17.4851 -17.4851 -17.4605 -17.4605 -17.4275 -17.4275 -17.4154 -17.4154 -17.4012 -17.4012 -15.9232 -15.9232 -15.9203 -15.9203 -9.6968 -9.6964 -9.6745 -9.6740 -9.6311 -9.6308 -9.6046 -9.6042 -9.5626 -9.5623 -9.5480 -9.5476 -4.1915 -4.1907 -4.1522 -4.1502 -4.1242 -4.1221 -3.9966 -3.9962 -3.8355 -3.8346 -3.7584 -3.7577 -3.7038 -3.7029 -3.6221 -3.6203 -3.5426 -3.5410 -3.4746 -3.4723 -3.3114 -3.3110 -3.2822 -3.2807 -3.0821 -3.0799 -3.0169 -3.0150 -2.9718 -2.9692 -2.9062 -2.9055 -2.8037 -2.8020 -2.7677 -2.7662 -2.7134 -2.7116 -2.6574 -2.6546 -2.6475 -2.6465 -2.5152 -2.5139 -2.4504 -2.4492 -2.3626 -2.3622 4.0067 4.0079 4.1188 4.1219 4.2643 4.2682 4.3363 4.3382 4.3966 4.3974 4.4286 4.4313 4.5526 4.5541 4.6716 4.6732 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 =-0.5000 0.2658 0.2578 ( 9173 PWs) bands (ev): -18.2734 -18.2734 -18.2628 -18.2628 -17.5073 -17.5073 -17.4762 -17.4762 -17.4659 -17.4659 -17.4551 -17.4551 -17.4100 -17.4100 -17.4034 -17.4034 -15.9213 -15.9213 -15.9172 -15.9172 -9.7062 -9.7062 -9.6769 -9.6769 -9.6142 -9.6141 -9.6088 -9.6088 -9.5588 -9.5587 -9.5506 -9.5506 -4.1918 -4.1915 -4.1763 -4.1754 -4.0790 -4.0787 -3.9993 -3.9984 -3.7906 -3.7903 -3.7865 -3.7858 -3.6373 -3.6360 -3.6046 -3.6037 -3.5197 -3.5188 -3.4775 -3.4774 -3.3209 -3.3202 -3.2617 -3.2615 -3.0226 -3.0219 -3.0198 -3.0192 -2.9720 -2.9711 -2.9465 -2.9447 -2.8139 -2.8138 -2.7820 -2.7809 -2.7564 -2.7546 -2.6778 -2.6752 -2.5900 -2.5900 -2.5680 -2.5668 -2.4805 -2.4800 -2.4371 -2.4368 4.0724 4.0729 4.1389 4.1396 4.2369 4.2377 4.2562 4.2576 4.3672 4.3707 4.3749 4.3785 4.5887 4.5895 4.6526 4.6542 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 =-0.5000 0.2658-0.4929 ( 9188 PWs) bands (ev): -18.2664 -18.2664 -18.2588 -18.2588 -17.5091 -17.5091 -17.4899 -17.4899 -17.4562 -17.4562 -17.4439 -17.4439 -17.4233 -17.4233 -17.4132 -17.4132 -15.9181 -15.9181 -15.9151 -15.9151 -9.6950 -9.6950 -9.6743 -9.6743 -9.6200 -9.6200 -9.6152 -9.6152 -9.5611 -9.5610 -9.5500 -9.5499 -4.1693 -4.1687 -4.1413 -4.1408 -4.0831 -4.0830 -4.0006 -4.0001 -3.8071 -3.8064 -3.7446 -3.7442 -3.6627 -3.6627 -3.5536 -3.5534 -3.4972 -3.4972 -3.4387 -3.4384 -3.3140 -3.3138 -3.2990 -3.2989 -3.0669 -3.0661 -3.0259 -3.0252 -2.8811 -2.8800 -2.8719 -2.8717 -2.8452 -2.8451 -2.8036 -2.8027 -2.7947 -2.7940 -2.6909 -2.6902 -2.6782 -2.6776 -2.6158 -2.6145 -2.5004 -2.4997 -2.4486 -2.4484 4.0570 4.0571 4.1602 4.1612 4.2524 4.2541 4.2758 4.2773 4.3409 4.3443 4.3778 4.3808 4.6068 4.6072 4.6185 4.6188 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 =-0.5000 0.2658-0.2426 ( 9202 PWs) bands (ev): -18.2680 -18.2680 -18.2680 -18.2680 -17.5007 -17.5007 -17.5007 -17.5007 -17.4462 -17.4462 -17.4462 -17.4461 -17.4122 -17.4122 -17.4122 -17.4122 -15.9192 -15.9192 -15.9191 -15.9191 -9.6771 -9.6771 -9.6765 -9.6765 -9.6278 -9.6277 -9.6272 -9.6272 -9.5542 -9.5542 -9.5538 -9.5538 -4.1686 -4.1686 -4.1670 -4.1670 -4.0292 -4.0292 -4.0278 -4.0278 -3.7974 -3.7974 -3.7960 -3.7960 -3.6498 -3.6498 -3.6482 -3.6482 -3.5313 -3.5313 -3.5299 -3.5299 -3.2225 -3.2225 -3.2221 -3.2221 -3.0511 -3.0511 -3.0492 -3.0492 -2.9762 -2.9762 -2.9736 -2.9736 -2.8027 -2.8027 -2.8003 -2.8003 -2.7060 -2.7060 -2.7026 -2.7026 -2.5756 -2.5756 -2.5739 -2.5739 -2.4503 -2.4503 -2.4491 -2.4491 4.0893 4.0893 4.0918 4.0918 4.2751 4.2751 4.2796 4.2796 4.3979 4.3979 4.4009 4.4009 4.5953 4.5953 4.5970 4.5970 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 =-0.5000-0.4846 0.0304 ( 9180 PWs) bands (ev): -18.2724 -18.2724 -18.2618 -18.2618 -17.5270 -17.5270 -17.5035 -17.5035 -17.4488 -17.4488 -17.4353 -17.4353 -17.4049 -17.4049 -17.3995 -17.3995 -15.9217 -15.9217 -15.9174 -15.9174 -9.7207 -9.7207 -9.7000 -9.7000 -9.6216 -9.6216 -9.6122 -9.6122 -9.5336 -9.5336 -9.5243 -9.5243 -4.2388 -4.2388 -4.1973 -4.1973 -4.1490 -4.1490 -4.0104 -4.0104 -3.7599 -3.7599 -3.7542 -3.7542 -3.6224 -3.6224 -3.4986 -3.4986 -3.4938 -3.4938 -3.3439 -3.3439 -3.2494 -3.2494 -3.2183 -3.2183 -3.1656 -3.1656 -3.1146 -3.1146 -2.9789 -2.9789 -2.9612 -2.9612 -2.8808 -2.8808 -2.8073 -2.8073 -2.8036 -2.8036 -2.6649 -2.6649 -2.6546 -2.6546 -2.5894 -2.5894 -2.4110 -2.4110 -2.3364 -2.3364 3.9662 3.9662 4.0959 4.0959 4.3200 4.3200 4.3430 4.3430 4.3859 4.3859 4.4164 4.4164 4.5713 4.5713 4.5886 4.5886 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 =-0.5000-0.4846 0.2807 ( 9188 PWs) bands (ev): -18.2664 -18.2664 -18.2588 -18.2588 -17.5091 -17.5091 -17.4899 -17.4899 -17.4562 -17.4562 -17.4439 -17.4439 -17.4233 -17.4233 -17.4132 -17.4132 -15.9181 -15.9181 -15.9151 -15.9151 -9.6950 -9.6950 -9.6743 -9.6743 -9.6200 -9.6200 -9.6152 -9.6152 -9.5611 -9.5610 -9.5500 -9.5499 -4.1693 -4.1687 -4.1413 -4.1408 -4.0831 -4.0830 -4.0006 -4.0001 -3.8071 -3.8064 -3.7446 -3.7442 -3.6627 -3.6627 -3.5536 -3.5534 -3.4972 -3.4972 -3.4387 -3.4384 -3.3140 -3.3138 -3.2990 -3.2989 -3.0669 -3.0661 -3.0259 -3.0252 -2.8811 -2.8800 -2.8719 -2.8717 -2.8452 -2.8451 -2.8036 -2.8027 -2.7947 -2.7940 -2.6909 -2.6902 -2.6782 -2.6776 -2.6158 -2.6145 -2.5004 -2.4997 -2.4486 -2.4484 4.0570 4.0571 4.1602 4.1612 4.2524 4.2541 4.2758 4.2773 4.3409 4.3443 4.3778 4.3808 4.6068 4.6072 4.6185 4.6188 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 =-0.5000-0.4846-0.4700 ( 9196 PWs) bands (ev): -18.2580 -18.2580 -18.2580 -18.2580 -17.4662 -17.4662 -17.4662 -17.4662 -17.4662 -17.4662 -17.4661 -17.4661 -17.4439 -17.4439 -17.4439 -17.4439 -15.9137 -15.9137 -15.9137 -15.9137 -9.6351 -9.6351 -9.6351 -9.6351 -9.6129 -9.6129 -9.6128 -9.6128 -9.6112 -9.6112 -9.6112 -9.6112 -3.9922 -3.9922 -3.9922 -3.9922 -3.9893 -3.9893 -3.9891 -3.9891 -3.9746 -3.9746 -3.9746 -3.9746 -3.5187 -3.5187 -3.5187 -3.5187 -3.5177 -3.5177 -3.5172 -3.5172 -3.4212 -3.4212 -3.4212 -3.4212 -2.8987 -2.8987 -2.8987 -2.8987 -2.8285 -2.8285 -2.8284 -2.8284 -2.8249 -2.8249 -2.8233 -2.8233 -2.6790 -2.6790 -2.6790 -2.6790 -2.6782 -2.6782 -2.6774 -2.6774 -2.6550 -2.6550 -2.6550 -2.6550 4.1927 4.1927 4.1927 4.1927 4.1987 4.1987 4.1993 4.1993 4.3314 4.3314 4.3314 4.3314 4.6757 4.6760 4.6765 4.6769 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 -0.9772 ev ! total energy = -286.96479728 Ry Harris-Foulkes estimate = -286.96479729 Ry estimated scf accuracy < 1.9E-09 Ry The total energy is the sum of the following terms: one-electron contribution = -174.55600181 Ry hartree contribution = 113.68254864 Ry xc contribution = -90.68681530 Ry ewald contribution = -135.40452881 Ry smearing contrib. (-TS) = 0.00000000 Ry convergence has been achieved in 12 iterations Writing output data file C5N4.save init_run : 16.24s CPU 8.70s WALL ( 1 calls) electrons : 357.33s CPU 214.85s WALL ( 1 calls) Called by init_run: wfcinit : 15.40s CPU 8.19s WALL ( 1 calls) potinit : 0.28s CPU 0.15s WALL ( 1 calls) Called by electrons: c_bands : 302.96s CPU 185.52s WALL ( 12 calls) sum_band : 53.22s CPU 28.69s WALL ( 12 calls) v_of_rho : 0.20s CPU 0.11s WALL ( 13 calls) v_h : 0.00s CPU 0.01s WALL ( 13 calls) v_xc : 0.19s CPU 0.10s WALL ( 13 calls) newd : 0.65s CPU 0.33s WALL ( 13 calls) mix_rho : 0.15s CPU 0.09s WALL ( 12 calls) Called by c_bands: init_us_2 : 0.61s CPU 0.34s WALL ( 900 calls) cegterg : 298.76s CPU 183.34s WALL ( 432 calls) Called by sum_band: sum_band:bec : 2.48s CPU 1.33s WALL ( 432 calls) addusdens : 0.32s CPU 0.22s WALL ( 12 calls) Called by *egterg: h_psi : 221.04s CPU 128.25s WALL ( 1554 calls) s_psi : 9.42s CPU 5.35s WALL ( 1554 calls) g_psi : 0.22s CPU 0.11s WALL ( 1086 calls) cdiaghg : 55.64s CPU 40.45s WALL ( 1518 calls) cegterg:over : 10.00s CPU 6.70s WALL ( 1086 calls) cegterg:upda : 6.50s CPU 3.92s WALL ( 1086 calls) cegterg:last : 1.44s CPU 1.38s WALL ( 432 calls) cdiaghg:chol : 2.22s CPU 1.65s WALL ( 1518 calls) cdiaghg:inve : 1.31s CPU 1.04s WALL ( 1518 calls) cdiaghg:para : 3.41s CPU 2.51s WALL ( 3036 calls) Called by h_psi: h_psi:vloc : 197.11s CPU 114.49s WALL ( 1554 calls) h_psi:vnl : 23.57s CPU 13.58s WALL ( 1554 calls) add_vuspsi : 11.57s CPU 6.58s WALL ( 1554 calls) General routines calbec : 17.28s CPU 9.70s WALL ( 1986 calls) fft : 0.69s CPU 0.37s WALL ( 387 calls) ffts : 0.10s CPU 0.06s WALL ( 100 calls) fftw : 233.67s CPU 134.17s WALL ( 537524 calls) interpolate : 0.25s CPU 0.13s WALL ( 100 calls) Parallel routines fft_scatter : 160.29s CPU 92.60s WALL ( 538011 calls) PWSCF : 6m23.47s CPU 3m55.66s WALL This run was terminated on: 23:12:12 20Mar2017 =------------------------------------------------------------------------------= JOB DONE. =------------------------------------------------------------------------------=