Program PWSCF v.5.3.0 (svn rev. 11974) starts on 5Jan2017 at 21: 4: 4 This program is part of the open-source Quantum ESPRESSO suite for quantum simulation of materials; please cite "P. Giannozzi et al., J. Phys.:Condens. Matter 21 395502 (2009); URL http://www.quantum-espresso.org", in publications or presentations arising from this work. More details at http://www.quantum-espresso.org/quote Parallel version (MPI), running on 36 processors R & G space division: proc/nbgrp/npool/nimage = 36 Waiting for input... Reading input from standard input Current dimensions of program PWSCF are: Max number of different atomic species (ntypx) = 10 Max number of k-points (npk) = 40000 Max angular momentum in pseudopotentials (lmaxx) = 3 file V.rel-pbe-spnl-rrkjus_psl.1.0.0.UPF: wavefunction(s) 3P 3P 3D 3D renormalized Subspace diagonalization in iterative solution of the eigenvalue problem: one sub-group per k-point group (pool) will be used scalapack distributed-memory algorithm (size of sub-group: 4* 4 procs) Parallelization info -------------------- sticks: dense smooth PW G-vecs: dense smooth PW Min 209 62 17 10155 1638 243 Max 210 63 19 10157 1658 245 Sum 7531 2233 637 365635 59367 8781 bravais-lattice index = 14 lattice parameter (alat) = 13.0013 a.u. unit-cell volume = 1319.5395 (a.u.)^3 number of atoms/cell = 16 number of atomic types = 2 number of electrons = 160.00 number of Kohn-Sham states= 192 kinetic-energy cutoff = 48.0000 Ry charge density cutoff = 646.0000 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)= 13.001315 celldm(2)= 1.000000 celldm(3)= 0.693314 celldm(4)= 0.000000 celldm(5)= 0.000000 celldm(6)= -0.500000 crystal axes: (cart. coord. in units of alat) a(1) = ( 1.000000 0.000000 0.000000 ) a(2) = ( -0.500000 0.866025 0.000000 ) a(3) = ( 0.000000 0.000000 0.693314 ) reciprocal axes: (cart. coord. in units 2 pi/alat) b(1) = ( 1.000000 0.577350 -0.000000 ) b(2) = ( 0.000000 1.154701 -0.000000 ) b(3) = ( 0.000000 0.000000 1.442348 ) PseudoPot. # 1 for V read from file: /users/gautes/Pseudo/V.rel-pbe-spnl-rrkjus_psl.1.0.0.UPF MD5 check sum: 97c593a54d8a0043da5648c660d67431 Pseudo is Ultrasoft + core correction, Zval = 13.0 Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9656 Using radial grid of 1181 points, 10 beta functions with: l(1) = 0 l(2) = 0 l(3) = 1 l(4) = 1 l(5) = 1 l(6) = 1 l(7) = 2 l(8) = 2 l(9) = 2 l(10) = 2 Q(r) pseudized with 0 coefficients PseudoPot. # 2 for P read from file: /users/gautes/Pseudo/P.rel-pbe-n-rrkjus_psl.1.0.0.UPF MD5 check sum: 667ec27f6326587e4f0d1734a2230026 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 1147 points, 10 beta functions with: l(1) = 0 l(2) = 0 l(3) = 1 l(4) = 1 l(5) = 1 l(6) = 1 l(7) = 2 l(8) = 2 l(9) = 2 l(10) = 2 Q(r) pseudized with 0 coefficients atomic species valence mass pseudopotential V 13.00 50.94150 V( 1.00) P 5.00 30.97380 P( 1.00) 12 Sym. Ops., with inversion, found (note: 12 additional sym.ops. were found but ignored their fractional translations are incommensurate with FFT grid) s frac. trans. isym = 1 identity cryst. s( 1) = ( 1 0 0 ) ( 0 1 0 ) ( 0 0 1 ) cart. s( 1) = ( 1.0000000 0.0000000 0.0000000 ) ( 0.0000000 1.0000000 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) isym = 2 180 deg rotation - cart. axis [0,1,0] cryst. s( 2) = ( -1 0 0 ) ( 1 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 ) isym = 3 120 deg rotation - cryst. axis [0,0,1] cryst. s( 3) = ( 0 1 0 ) ( -1 -1 0 ) ( 0 0 1 ) cart. s( 3) = ( -0.5000000 -0.8660254 0.0000000 ) ( 0.8660254 -0.5000000 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) isym = 4 120 deg rotation - cryst. axis [0,0,-1] cryst. s( 4) = ( -1 -1 0 ) ( 1 0 0 ) ( 0 0 1 ) cart. s( 4) = ( -0.5000000 0.8660254 -0.0000000 ) ( -0.8660254 -0.5000000 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) isym = 5 180 deg rotation - cryst. axis [1,-1,0] cryst. s( 5) = ( 0 -1 0 ) ( -1 0 0 ) ( 0 0 -1 ) cart. s( 5) = ( 0.5000000 -0.8660254 0.0000000 ) ( -0.8660254 -0.5000000 -0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) isym = 6 180 deg rotation - cryst. axis [2,1,0] cryst. s( 6) = ( 1 1 0 ) ( 0 -1 0 ) ( 0 0 -1 ) cart. s( 6) = ( 0.5000000 0.8660254 -0.0000000 ) ( 0.8660254 -0.5000000 -0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) isym = 7 inversion cryst. s( 7) = ( -1 0 0 ) ( 0 -1 0 ) ( 0 0 -1 ) cart. s( 7) = ( -1.0000000 -0.0000000 0.0000000 ) ( 0.0000000 -1.0000000 -0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) isym = 8 inv. 180 deg rotation - cart. axis [0,1,0] cryst. s( 8) = ( 1 0 0 ) ( -1 -1 0 ) ( 0 0 1 ) cart. s( 8) = ( 1.0000000 0.0000000 -0.0000000 ) ( 0.0000000 -1.0000000 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) isym = 9 inv. 120 deg rotation - cryst. axis [0,0,1] cryst. s( 9) = ( 0 -1 0 ) ( 1 1 0 ) ( 0 0 -1 ) cart. s( 9) = ( 0.5000000 0.8660254 -0.0000000 ) ( -0.8660254 0.5000000 -0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) isym = 10 inv. 120 deg rotation - cryst. axis [0,0,-1] cryst. s(10) = ( 1 1 0 ) ( -1 0 0 ) ( 0 0 -1 ) cart. s(10) = ( 0.5000000 -0.8660254 0.0000000 ) ( 0.8660254 0.5000000 -0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) isym = 11 inv. 180 deg rotation - cryst. axis [1,-1,0] cryst. s(11) = ( 0 1 0 ) ( 1 0 0 ) ( 0 0 1 ) cart. s(11) = ( -0.5000000 0.8660254 0.0000000 ) ( 0.8660254 0.5000000 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) isym = 12 inv. 180 deg rotation - cryst. axis [2,1,0] cryst. s(12) = ( -1 -1 0 ) ( 0 1 0 ) ( 0 0 1 ) cart. s(12) = ( -0.5000000 -0.8660254 0.0000000 ) ( -0.8660254 0.5000000 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) double point group D_3d (-3m) there are 12 classes and 6 irreducible representations the character table: E -E 2C3 -2C3 3C2' -3C2' i -i 2S6 -2S6 3s_v -3s_v G_4+ 2.00 -2.00 1.00 -1.00 0.00 0.00 2.00 -2.00 1.00 -1.00 0.00 0.00 G_5+ 1.00 -1.00 -1.00 1.00 0.00 0.00 1.00 -1.00 -1.00 1.00 0.00 0.00 G_6+ 1.00 -1.00 -1.00 1.00 0.00 0.00 1.00 -1.00 -1.00 1.00 0.00 0.00 G_4- 2.00 -2.00 1.00 -1.00 0.00 0.00 -2.00 2.00 -1.00 1.00 0.00 0.00 G_5- 1.00 -1.00 -1.00 1.00 0.00 0.00 -1.00 1.00 1.00 -1.00 0.00 0.00 G_6- 1.00 -1.00 -1.00 1.00 0.00 0.00 -1.00 1.00 1.00 -1.00 0.00 0.00 imaginary part E -E 2C3 -2C3 3C2' -3C2' i -i 2S6 -2S6 3s_v -3s_v G_4+ 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 G_5+ 0.00 0.00 0.00 0.00 1.00 -1.00 0.00 0.00 0.00 0.00 1.00 -1.00 G_6+ 0.00 0.00 0.00 0.00 -1.00 1.00 0.00 0.00 0.00 0.00 -1.00 1.00 G_4- 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 G_5- 0.00 0.00 0.00 0.00 1.00 -1.00 0.00 0.00 0.00 0.00 -1.00 1.00 G_6- 0.00 0.00 0.00 0.00 -1.00 1.00 0.00 0.00 0.00 0.00 1.00 -1.00 the symmetry operations in each class and the name of the first element: E 1 identity -E -1 identity E 2C3 3 4 120 deg rotation - cryst. axis [0,0,1] -2C3 -3 -4 120 deg rotation - cryst. axis [0,0,1] E 3C2' 2 -6 -5 180 deg rotation - cart. axis [0,1,0] 3C2' 5 6 -2 180 deg rotation - cryst. axis [1,-1,0] i 7 inversion -i -7 inversion E 2S6 9 10 inv. 120 deg rotation - cryst. axis [0,0,1] -2S6 -9 -10 inv. 120 deg rotation - cryst. axis [0,0,1] E 3s_v 8 -12 -11 inv. 180 deg rotation - cart. axis [0,1,0] 3s_v 11 12 -8 inv. 180 deg rotation - cryst. axis [1,-1,0] Cartesian axes number of k points= 14 Fermi-Dirac smearing, width (Ry)= 0.0010 cart. coord. in units 2pi/alat k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0125000 k( 2) = ( 0.0000000 0.0000000 0.2884696), wk = 0.0250000 k( 3) = ( 0.0000000 0.0000000 0.5769392), wk = 0.0250000 k( 4) = ( 0.0000000 0.2886751 -0.0000000), wk = 0.0750000 k( 5) = ( 0.0000000 0.2886751 0.2884696), wk = 0.1500000 k( 6) = ( 0.0000000 0.2886751 0.5769392), wk = 0.1500000 k( 7) = ( 0.0000000 -0.5773503 0.0000000), wk = 0.0375000 k( 8) = ( 0.0000000 -0.5773503 0.2884696), wk = 0.0750000 k( 9) = ( 0.0000000 -0.5773503 0.5769392), wk = 0.0750000 k( 10) = ( 0.2500000 0.4330127 -0.0000000), wk = 0.0750000 k( 11) = ( 0.2500000 0.4330127 0.2884696), wk = 0.0750000 k( 12) = ( 0.2500000 0.4330127 0.5769392), wk = 0.0750000 k( 13) = ( -0.2500000 -0.4330127 0.2884696), wk = 0.0750000 k( 14) = ( -0.2500000 -0.4330127 0.5769392), wk = 0.0750000 cryst. coord. k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0125000 k( 2) = ( 0.0000000 0.0000000 0.2000000), wk = 0.0250000 k( 3) = ( 0.0000000 0.0000000 0.4000000), wk = 0.0250000 k( 4) = ( 0.0000000 0.2500000 -0.0000000), wk = 0.0750000 k( 5) = ( 0.0000000 0.2500000 0.2000000), wk = 0.1500000 k( 6) = ( 0.0000000 0.2500000 0.4000000), wk = 0.1500000 k( 7) = ( 0.0000000 -0.5000000 0.0000000), wk = 0.0375000 k( 8) = ( 0.0000000 -0.5000000 0.2000000), wk = 0.0750000 k( 9) = ( 0.0000000 -0.5000000 0.4000000), wk = 0.0750000 k( 10) = ( 0.2500000 0.2500000 -0.0000000), wk = 0.0750000 k( 11) = ( 0.2500000 0.2500000 0.2000000), wk = 0.0750000 k( 12) = ( 0.2500000 0.2500000 0.4000000), wk = 0.0750000 k( 13) = ( -0.2500000 -0.2500000 0.2000000), wk = 0.0750000 k( 14) = ( -0.2500000 -0.2500000 0.4000000), wk = 0.0750000 Dense grid: 365635 G-vectors FFT dimensions: ( 108, 108, 75) Smooth grid: 59367 G-vectors FFT dimensions: ( 60, 60, 40) Largest allocated arrays est. size (Mb) dimensions Kohn-Sham Wavefunctions 1.24 Mb ( 424, 192) NL pseudopotentials 1.76 Mb ( 212, 544) Each V/rho on FFT grid 0.53 Mb ( 34992) Each G-vector array 0.08 Mb ( 10157) G-vector shells 0.03 Mb ( 4241) Largest temporary arrays est. size (Mb) dimensions Auxiliary wavefunctions 4.97 Mb ( 424, 768) Each subspace H/S matrix 0.56 Mb ( 192, 192) Each matrix 3.19 Mb ( 544, 2, 192) Arrays for rho mixing 4.27 Mb ( 34992, 8) Check: negative/imaginary core charge= -0.000002 0.000000 Initial potential from superposition of free atoms starting charge 159.98996, renormalised to 160.00000 Starting wfc are 248 randomized atomic wfcs total cpu time spent up to now is 8.6 secs per-process dynamical memory: 67.2 Mb Self-consistent Calculation iteration # 1 ecut= 48.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.00E-02, avg # of iterations = 2.8 Threshold (ethr) on eigenvalues was too large: Diagonalizing with lowered threshold Davidson diagonalization with overlap ethr = 7.68E-04, avg # of iterations = 3.4 total cpu time spent up to now is 39.3 secs total energy = -1539.68575301 Ry Harris-Foulkes estimate = -1540.73682517 Ry estimated scf accuracy < 1.30174383 Ry iteration # 2 ecut= 48.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 8.14E-04, avg # of iterations = 5.0 total cpu time spent up to now is 70.9 secs total energy = -1535.31963854 Ry Harris-Foulkes estimate = -1546.41641982 Ry estimated scf accuracy < 82.06742357 Ry iteration # 3 ecut= 48.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 8.14E-04, avg # of iterations = 6.4 total cpu time spent up to now is 101.9 secs total energy = -1540.46515456 Ry Harris-Foulkes estimate = -1540.60083672 Ry estimated scf accuracy < 0.92907350 Ry iteration # 4 ecut= 48.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 5.81E-04, avg # of iterations = 2.8 total cpu time spent up to now is 115.9 secs total energy = -1540.54046163 Ry Harris-Foulkes estimate = -1540.57876737 Ry estimated scf accuracy < 0.15079707 Ry iteration # 5 ecut= 48.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 9.42E-05, avg # of iterations = 4.4 total cpu time spent up to now is 133.0 secs total energy = -1540.55409943 Ry Harris-Foulkes estimate = -1540.55954231 Ry estimated scf accuracy < 0.02737271 Ry iteration # 6 ecut= 48.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.71E-05, avg # of iterations = 8.8 total cpu time spent up to now is 158.5 secs total energy = -1540.55580332 Ry Harris-Foulkes estimate = -1540.55754479 Ry estimated scf accuracy < 0.01064324 Ry iteration # 7 ecut= 48.00 Ry beta=0.70 Davidson diagonalization with overlap c_bands: 1 eigenvalues not converged ethr = 6.65E-06, avg # of iterations = 6.7 total cpu time spent up to now is 178.2 secs total energy = -1540.55566344 Ry Harris-Foulkes estimate = -1540.55829412 Ry estimated scf accuracy < 0.02008461 Ry iteration # 8 ecut= 48.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 6.65E-06, avg # of iterations = 3.9 total cpu time spent up to now is 193.2 secs total energy = -1540.55682930 Ry Harris-Foulkes estimate = -1540.55730293 Ry estimated scf accuracy < 0.00204011 Ry iteration # 9 ecut= 48.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.28E-06, avg # of iterations = 5.4 total cpu time spent up to now is 211.6 secs total energy = -1540.55704317 Ry Harris-Foulkes estimate = -1540.55708784 Ry estimated scf accuracy < 0.00010469 Ry iteration # 10 ecut= 48.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 6.54E-08, avg # of iterations = 5.4 total cpu time spent up to now is 237.6 secs total energy = -1540.55711931 Ry Harris-Foulkes estimate = -1540.55712963 Ry estimated scf accuracy < 0.00005541 Ry iteration # 11 ecut= 48.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.46E-08, avg # of iterations = 1.9 total cpu time spent up to now is 250.4 secs total energy = -1540.55711889 Ry Harris-Foulkes estimate = -1540.55712204 Ry estimated scf accuracy < 0.00001115 Ry iteration # 12 ecut= 48.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 6.97E-09, avg # of iterations = 3.9 total cpu time spent up to now is 269.8 secs total energy = -1540.55712172 Ry Harris-Foulkes estimate = -1540.55712316 Ry estimated scf accuracy < 0.00000698 Ry iteration # 13 ecut= 48.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 4.36E-09, avg # of iterations = 2.0 total cpu time spent up to now is 283.0 secs total energy = -1540.55712192 Ry Harris-Foulkes estimate = -1540.55712216 Ry estimated scf accuracy < 0.00000097 Ry iteration # 14 ecut= 48.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 6.08E-10, avg # of iterations = 3.9 total cpu time spent up to now is 302.1 secs total energy = -1540.55712215 Ry Harris-Foulkes estimate = -1540.55712218 Ry estimated scf accuracy < 0.00000013 Ry iteration # 15 ecut= 48.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 8.33E-11, avg # of iterations = 3.9 total cpu time spent up to now is 319.8 secs End of self-consistent calculation k = 0.0000 0.0000 0.0000 ( 7441 PWs) bands (ev): -47.0843 -47.0843 -47.0712 -47.0712 -46.9970 -46.9970 -46.9824 -46.9824 -46.9824 -46.9824 -46.9658 -46.9658 -46.9610 -46.9610 -46.9610 -46.9610 -46.8575 -46.8575 -46.8570 -46.8570 -21.7779 -21.7779 -21.7775 -21.7775 -21.4502 -21.4502 -21.4466 -21.4466 -21.4431 -21.4431 -21.4416 -21.4416 -21.4277 -21.4277 -21.4055 -21.4055 -21.3902 -21.3902 -21.2661 -21.2661 -20.8657 -20.8657 -20.8619 -20.8619 -20.7485 -20.7485 -20.7249 -20.7249 -20.7020 -20.7020 -20.6453 -20.6453 -20.6413 -20.6413 -20.6123 -20.6123 -20.5960 -20.5960 -20.5792 -20.5792 -20.5758 -20.5758 -20.5289 -20.5289 -20.5216 -20.5216 -20.5181 -20.5181 -20.4964 -20.4964 -20.4604 -20.4604 -20.4459 -20.4459 -20.4333 -20.4333 -20.1391 -20.1391 -20.1390 -20.1390 2.9950 2.9950 4.7344 4.7344 4.7396 4.7396 6.3355 6.3355 6.3357 6.3357 6.7432 6.7432 9.6210 9.6210 10.0206 10.0206 11.1148 11.1148 11.1163 11.1163 11.3597 11.3597 11.3709 11.3709 11.5566 11.5566 11.5697 11.5697 11.5738 11.5738 12.5629 12.5629 12.5821 12.5821 13.5394 13.5394 13.6210 13.6210 13.6470 13.6470 13.7274 13.7274 13.7292 13.7292 13.9479 13.9479 14.2863 14.2863 14.5049 14.5049 14.5187 14.5187 14.6300 14.6300 14.9541 14.9541 15.1352 15.1352 15.3272 15.3272 15.3356 15.3356 15.4702 15.4702 16.1055 16.1055 16.1113 16.1113 16.3995 16.3995 16.8211 16.8211 16.8431 16.8431 16.9244 16.9244 16.9592 16.9592 16.9737 16.9737 17.4531 17.4531 17.9432 17.9432 17.9815 17.9815 18.1347 18.1347 18.1395 18.1395 18.2661 18.2661 18.2777 18.2777 18.4418 18.4418 18.4438 18.4438 18.8840 18.8840 19.0095 19.0095 19.0411 19.0411 19.0561 19.0561 19.0705 19.0705 19.0853 19.0856 19.0967 19.1980 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 0.2885 ( 7424 PWs) bands (ev): -47.0657 -47.0657 -47.0511 -47.0511 -46.9914 -46.9914 -46.9804 -46.9804 -46.9804 -46.9804 -46.9709 -46.9709 -46.9631 -46.9631 -46.9631 -46.9631 -46.8779 -46.8779 -46.8774 -46.8774 -21.6965 -21.6965 -21.6958 -21.6958 -21.4492 -21.4492 -21.4484 -21.4484 -21.4428 -21.4428 -21.4311 -21.4311 -21.4309 -21.4309 -21.4018 -21.4018 -21.3959 -21.3959 -21.2787 -21.2787 -20.8535 -20.8535 -20.8462 -20.8462 -20.7361 -20.7361 -20.7085 -20.7085 -20.6926 -20.6926 -20.6447 -20.6447 -20.6259 -20.6259 -20.6213 -20.6213 -20.5988 -20.5988 -20.5847 -20.5847 -20.5831 -20.5831 -20.5243 -20.5243 -20.5207 -20.5207 -20.5202 -20.5202 -20.5047 -20.5047 -20.4720 -20.4720 -20.4532 -20.4532 -20.4341 -20.4341 -20.2477 -20.2477 -20.2457 -20.2457 3.2346 3.2346 4.8888 4.8888 4.8938 4.8938 6.0970 6.0970 6.2265 6.2265 6.2270 6.2270 9.8865 9.8865 10.4164 10.4164 10.4259 10.4259 10.6532 10.6532 11.4056 11.4056 11.4067 11.4067 11.7730 11.7730 12.2830 12.2830 12.2841 12.2841 12.5517 12.5517 12.5717 12.5717 12.9315 12.9315 13.6405 13.6405 13.6643 13.6643 13.7177 13.7177 13.7307 13.7307 13.7379 13.7379 14.2569 14.2569 14.5905 14.5905 14.6046 14.6046 14.9347 14.9347 15.1245 15.1245 15.2228 15.2228 15.2233 15.2233 15.4216 15.4216 15.4951 15.4951 16.0991 16.0991 16.2264 16.2264 16.2417 16.2417 16.7525 16.7525 16.7750 16.7750 16.9710 16.9710 17.0977 17.0977 17.1110 17.1110 17.8490 17.8490 17.8575 17.8575 17.8594 17.8594 17.8775 17.8775 17.8925 17.8925 18.1530 18.1530 18.1643 18.1643 18.4087 18.4087 18.4172 18.4172 18.6024 18.6024 18.8052 18.8052 18.8319 18.8319 18.8403 18.8403 18.9918 18.9918 19.0029 19.0029 19.1745 19.1745 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9999 0.9999 0.9999 0.9999 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 0.5769 ( 7412 PWs) bands (ev): -47.0213 -47.0213 -46.9982 -46.9982 -46.9868 -46.9868 -46.9750 -46.9750 -46.9750 -46.9750 -46.9719 -46.9719 -46.9684 -46.9684 -46.9684 -46.9684 -46.9320 -46.9320 -46.9267 -46.9267 -21.5323 -21.5323 -21.5276 -21.5276 -21.4561 -21.4561 -21.4477 -21.4477 -21.4412 -21.4412 -21.4401 -21.4401 -21.4180 -21.4180 -21.4118 -21.4118 -21.3898 -21.3898 -21.3216 -21.3216 -20.7765 -20.7765 -20.7630 -20.7630 -20.7041 -20.7041 -20.6818 -20.6818 -20.6734 -20.6734 -20.6486 -20.6486 -20.6429 -20.6429 -20.6145 -20.6145 -20.6079 -20.6079 -20.5942 -20.5942 -20.5876 -20.5876 -20.5372 -20.5372 -20.5332 -20.5332 -20.5249 -20.5249 -20.5237 -20.5237 -20.5028 -20.5028 -20.4740 -20.4740 -20.4592 -20.4592 -20.4537 -20.4537 -20.4428 -20.4428 3.9189 3.9189 4.9453 4.9453 5.3099 5.3099 5.3138 5.3138 5.8443 5.8443 5.8462 5.8462 10.3231 10.3231 10.3337 10.3337 10.6206 10.6206 10.8472 10.8472 10.8538 10.8538 11.6858 11.6858 11.7307 11.7307 12.1911 12.1911 12.6159 12.6159 12.6320 12.6320 12.7092 12.7092 12.7184 12.7184 13.6996 13.6996 13.7994 13.7994 13.9154 13.9154 13.9162 13.9162 13.9175 13.9175 13.9254 13.9254 14.7560 14.7560 14.7805 14.7805 14.7944 14.7944 14.9733 14.9733 14.9826 14.9826 15.0299 15.0299 16.0833 16.0833 16.2297 16.2297 16.2976 16.2976 16.3867 16.3867 16.4050 16.4050 16.5632 16.5632 16.5814 16.5814 16.9081 16.9081 17.3259 17.3259 17.3263 17.3263 17.6327 17.6327 17.6430 17.6430 17.7639 17.7639 17.7771 17.7771 17.8662 17.8662 17.8852 17.8852 18.1601 18.1601 18.2881 18.2881 18.3010 18.3010 18.3452 18.3452 18.4811 18.4811 18.5475 18.5475 18.5580 18.5580 18.8805 18.8805 18.8848 18.8848 19.0606 19.0607 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0010 0.0010 0.0009 0.0009 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 0.2887-0.0000 ( 7409 PWs) bands (ev): -47.0819 -47.0819 -47.0724 -47.0724 -47.0030 -47.0030 -46.9824 -46.9824 -46.9786 -46.9786 -46.9658 -46.9658 -46.9610 -46.9610 -46.9601 -46.9601 -46.8574 -46.8574 -46.8570 -46.8570 -21.7783 -21.7783 -21.7776 -21.7776 -21.4612 -21.4612 -21.4573 -21.4573 -21.4489 -21.4489 -21.4457 -21.4457 -21.4092 -21.4092 -21.3963 -21.3963 -21.3705 -21.3705 -21.2812 -21.2812 -20.8652 -20.8652 -20.8627 -20.8627 -20.7635 -20.7635 -20.7371 -20.7371 -20.6809 -20.6809 -20.6448 -20.6448 -20.6312 -20.6312 -20.6096 -20.6096 -20.5930 -20.5930 -20.5792 -20.5792 -20.5696 -20.5696 -20.5332 -20.5332 -20.5244 -20.5244 -20.5103 -20.5103 -20.4954 -20.4954 -20.4636 -20.4636 -20.4575 -20.4575 -20.4368 -20.4368 -20.1395 -20.1395 -20.1391 -20.1391 3.1985 3.1985 4.4554 4.4554 4.6624 4.6624 6.2164 6.2164 6.4030 6.4030 6.8013 6.8013 9.8871 9.8871 10.1253 10.1253 10.8950 10.8950 11.0871 11.0871 11.1986 11.1986 11.3914 11.3914 11.7655 11.7655 11.8449 11.8449 12.0182 12.0182 12.4466 12.4466 12.6305 12.6305 12.8289 12.8289 13.2680 13.2680 13.5507 13.5507 13.5610 13.5610 13.8239 13.8239 13.8278 13.8278 14.3594 14.3594 14.7457 14.7457 14.7755 14.7755 14.7956 14.7956 15.0140 15.0140 15.0465 15.0465 15.1043 15.1043 15.3974 15.3974 15.4826 15.4826 15.9558 15.9558 16.3050 16.3050 16.6737 16.6737 16.7284 16.7284 16.9017 16.9017 16.9576 16.9576 16.9823 16.9823 17.0256 17.0256 17.4855 17.4855 17.7863 17.7863 17.8797 17.8797 17.9470 17.9470 18.0225 18.0225 18.1898 18.1898 18.2096 18.2096 18.5043 18.5043 18.5339 18.5339 18.7856 18.7856 18.8488 18.8488 19.0198 19.0198 19.0245 19.0245 19.0552 19.0552 19.0805 19.0805 19.1069 19.1069 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 0.2887 0.2885 ( 7402 PWs) bands (ev): -47.0630 -47.0630 -47.0525 -47.0525 -46.9982 -46.9982 -46.9805 -46.9805 -46.9759 -46.9759 -46.9705 -46.9705 -46.9634 -46.9634 -46.9620 -46.9620 -46.8778 -46.8778 -46.8774 -46.8774 -21.6967 -21.6967 -21.6958 -21.6958 -21.4599 -21.4599 -21.4567 -21.4567 -21.4447 -21.4447 -21.4351 -21.4351 -21.4148 -21.4148 -21.3968 -21.3968 -21.3766 -21.3766 -21.2930 -21.2930 -20.8522 -20.8522 -20.8471 -20.8471 -20.7517 -20.7517 -20.7175 -20.7175 -20.6718 -20.6718 -20.6456 -20.6456 -20.6253 -20.6253 -20.6127 -20.6127 -20.5977 -20.5977 -20.5876 -20.5876 -20.5737 -20.5737 -20.5435 -20.5435 -20.5236 -20.5236 -20.5067 -20.5067 -20.4971 -20.4971 -20.4742 -20.4742 -20.4561 -20.4561 -20.4414 -20.4414 -20.2477 -20.2477 -20.2456 -20.2456 3.4317 3.4317 4.6297 4.6297 4.8145 4.8145 6.1206 6.1206 6.1590 6.1590 6.2904 6.2904 10.0367 10.0367 10.3769 10.3769 10.3832 10.3832 10.5801 10.5801 11.5802 11.5802 11.7332 11.7332 12.0818 12.0818 12.0970 12.0970 12.1379 12.1379 12.5239 12.5239 12.6289 12.6289 13.0305 13.0305 13.0998 13.0998 13.3860 13.3860 13.6783 13.6783 13.7664 13.7664 13.9044 13.9044 14.0213 14.0213 14.6759 14.6759 14.8325 14.8325 15.1459 15.1459 15.2379 15.2379 15.2714 15.2714 15.3291 15.3291 15.4047 15.4047 15.5218 15.5218 16.0260 16.0260 16.1687 16.1687 16.5633 16.5633 16.5924 16.5924 16.8199 16.8199 16.8942 16.8942 16.9912 16.9912 17.1897 17.1897 17.5706 17.5706 17.6968 17.6968 17.7508 17.7508 17.7575 17.7575 17.9062 17.9062 18.0976 18.0976 18.1108 18.1108 18.3147 18.3147 18.4069 18.4069 18.4521 18.4521 18.8506 18.8506 18.8685 18.8685 18.9130 18.9130 19.0335 19.0335 19.0383 19.0383 19.1507 19.1507 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9552 0.9552 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 0.2887 0.5769 ( 7424 PWs) bands (ev): -47.0177 -47.0177 -47.0009 -47.0009 -46.9847 -46.9847 -46.9841 -46.9841 -46.9758 -46.9758 -46.9704 -46.9704 -46.9666 -46.9666 -46.9656 -46.9656 -46.9312 -46.9312 -46.9268 -46.9268 -21.5318 -21.5318 -21.5276 -21.5276 -21.4651 -21.4651 -21.4510 -21.4510 -21.4356 -21.4356 -21.4294 -21.4294 -21.4150 -21.4150 -21.4012 -21.4012 -21.3946 -21.3946 -21.3336 -21.3336 -20.7738 -20.7738 -20.7642 -20.7642 -20.7164 -20.7164 -20.6815 -20.6815 -20.6642 -20.6642 -20.6523 -20.6523 -20.6358 -20.6358 -20.6210 -20.6210 -20.6050 -20.6050 -20.5901 -20.5901 -20.5835 -20.5835 -20.5651 -20.5651 -20.5482 -20.5482 -20.5135 -20.5135 -20.5090 -20.5090 -20.4951 -20.4951 -20.4784 -20.4784 -20.4626 -20.4626 -20.4477 -20.4477 -20.4399 -20.4399 4.0965 4.0965 5.0556 5.0556 5.1100 5.1100 5.2747 5.2747 5.7490 5.7490 5.7637 5.7637 10.1782 10.1782 10.2917 10.2917 10.5263 10.5263 10.7485 10.7485 11.5122 11.5122 11.6310 11.6310 12.0139 12.0139 12.2310 12.2310 12.3652 12.3652 12.4463 12.4463 12.6438 12.6438 12.7105 12.7105 13.5375 13.5375 13.8369 13.8369 13.8650 13.8650 13.9133 13.9133 14.0531 14.0531 14.0599 14.0599 14.7974 14.7974 14.9171 14.9171 15.1389 15.1389 15.1697 15.1697 15.1813 15.1813 15.2582 15.2582 16.1151 16.1151 16.1203 16.1203 16.2430 16.2430 16.2780 16.2780 16.4741 16.4741 16.5721 16.5721 16.6086 16.6086 16.7672 16.7672 17.0013 17.0013 17.1776 17.1776 17.3650 17.3650 17.4021 17.4021 17.5961 17.5961 17.6160 17.6160 17.6238 17.6238 17.7319 17.7319 18.0024 18.0024 18.1369 18.1369 18.2054 18.2054 18.3919 18.3919 18.5190 18.5190 18.6477 18.6477 18.7560 18.7561 18.8826 18.8826 19.0124 19.0124 19.0368 19.0368 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9812 0.9812 0.0001 0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 = 0.0000-0.5774 0.0000 ( 7418 PWs) bands (ev): -47.0782 -47.0782 -47.0748 -47.0748 -47.0077 -47.0077 -46.9825 -46.9825 -46.9762 -46.9762 -46.9658 -46.9658 -46.9609 -46.9609 -46.9592 -46.9592 -46.8573 -46.8573 -46.8572 -46.8572 -21.7787 -21.7787 -21.7777 -21.7777 -21.4678 -21.4678 -21.4649 -21.4649 -21.4528 -21.4528 -21.4467 -21.4467 -21.3987 -21.3987 -21.3953 -21.3953 -21.3224 -21.3224 -21.3208 -21.3208 -20.8643 -20.8643 -20.8639 -20.8639 -20.7718 -20.7718 -20.7476 -20.7476 -20.6669 -20.6669 -20.6431 -20.6431 -20.6283 -20.6283 -20.5971 -20.5971 -20.5948 -20.5948 -20.5817 -20.5817 -20.5582 -20.5582 -20.5344 -20.5344 -20.5262 -20.5262 -20.5018 -20.5018 -20.4945 -20.4945 -20.4817 -20.4817 -20.4611 -20.4611 -20.4403 -20.4403 -20.1400 -20.1400 -20.1391 -20.1391 3.5894 3.5894 3.9867 3.9867 4.5960 4.5960 6.1104 6.1104 6.4352 6.4352 6.8921 6.8921 10.1068 10.1068 10.3131 10.3131 10.7518 10.7518 11.2515 11.2515 11.2776 11.2776 11.4183 11.4183 11.5664 11.5664 11.9262 11.9262 12.3940 12.3940 12.4656 12.4656 12.5057 12.5057 12.6852 12.6852 12.8560 12.8560 13.0984 13.0984 13.5251 13.5251 13.9232 13.9232 14.1237 14.1237 14.2015 14.2015 14.3774 14.3774 14.6998 14.6998 15.1463 15.1463 15.1694 15.1694 15.2992 15.2992 15.3340 15.3340 15.4170 15.4170 15.4467 15.4467 15.7533 15.7533 16.3510 16.3510 16.5007 16.5007 16.6983 16.6983 16.9402 16.9402 17.0355 17.0355 17.1188 17.1188 17.3652 17.3652 17.5025 17.5025 17.5707 17.5707 17.6999 17.6999 17.7637 17.7637 18.0072 18.0072 18.0178 18.0178 18.2162 18.2162 18.5093 18.5093 18.5461 18.5461 18.6721 18.6721 18.8252 18.8252 18.9014 18.9014 18.9599 18.9599 19.0052 19.0052 19.1091 19.1091 19.1557 19.1557 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9997 0.9997 0.0001 0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 = 0.0000-0.5774 0.2885 ( 7402 PWs) bands (ev): -47.0587 -47.0587 -47.0552 -47.0552 -47.0033 -47.0033 -46.9806 -46.9806 -46.9734 -46.9734 -46.9700 -46.9700 -46.9637 -46.9637 -46.9610 -46.9610 -46.8777 -46.8777 -46.8775 -46.8775 -21.6970 -21.6970 -21.6958 -21.6958 -21.4650 -21.4650 -21.4632 -21.4632 -21.4451 -21.4451 -21.4387 -21.4387 -21.4070 -21.4070 -21.3953 -21.3953 -21.3331 -21.3331 -21.3293 -21.3293 -20.8503 -20.8503 -20.8485 -20.8485 -20.7610 -20.7610 -20.7258 -20.7258 -20.6598 -20.6598 -20.6365 -20.6365 -20.6302 -20.6302 -20.6102 -20.6102 -20.5962 -20.5962 -20.5878 -20.5878 -20.5640 -20.5640 -20.5498 -20.5498 -20.5249 -20.5249 -20.5059 -20.5059 -20.4888 -20.4888 -20.4801 -20.4801 -20.4601 -20.4601 -20.4467 -20.4467 -20.2478 -20.2478 -20.2456 -20.2456 3.8115 3.8115 4.1839 4.1839 4.7478 4.7478 6.0253 6.0253 6.1806 6.1806 6.3865 6.3865 9.9908 9.9908 10.3209 10.3209 10.5775 10.5775 10.8239 10.8239 11.4622 11.4622 11.6357 11.6357 12.0716 12.0716 12.2535 12.2535 12.4441 12.4441 12.5728 12.5728 12.6159 12.6159 12.8606 12.8606 12.9608 12.9608 13.0394 13.0394 13.6683 13.6683 13.8027 13.8027 13.8222 13.8222 14.0394 14.0394 14.6435 14.6435 15.2027 15.2027 15.3292 15.3292 15.3548 15.3548 15.3582 15.3582 15.3993 15.3993 15.4454 15.4454 15.5117 15.5117 15.8497 15.8497 16.1415 16.1415 16.3152 16.3152 16.6936 16.6936 16.8833 16.8833 16.9993 16.9993 17.1499 17.1499 17.1598 17.1598 17.2896 17.2896 17.4640 17.4640 17.6053 17.6053 17.6600 17.6600 17.9216 17.9216 17.9677 17.9677 18.1074 18.1074 18.1649 18.1649 18.3532 18.3532 18.3641 18.3641 18.8917 18.8917 18.9099 18.9099 18.9418 18.9418 18.9657 18.9657 19.0421 19.0421 19.0459 19.0459 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9975 0.9975 0.9948 0.9948 0.0137 0.0137 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 = 0.0000-0.5774 0.5769 ( 7420 PWs) bands (ev): -47.0102 -47.0102 -47.0071 -47.0071 -46.9897 -46.9897 -46.9817 -46.9817 -46.9764 -46.9764 -46.9736 -46.9736 -46.9643 -46.9643 -46.9636 -46.9636 -46.9300 -46.9300 -46.9272 -46.9272 -21.5312 -21.5312 -21.5277 -21.5277 -21.4691 -21.4691 -21.4539 -21.4539 -21.4288 -21.4288 -21.4233 -21.4233 -21.4152 -21.4152 -21.4047 -21.4047 -21.3676 -21.3676 -21.3621 -21.3621 -20.7706 -20.7706 -20.7658 -20.7658 -20.7234 -20.7234 -20.6811 -20.6811 -20.6731 -20.6731 -20.6364 -20.6364 -20.6312 -20.6312 -20.6254 -20.6254 -20.5983 -20.5983 -20.5978 -20.5978 -20.5816 -20.5816 -20.5785 -20.5785 -20.5501 -20.5501 -20.5253 -20.5253 -20.5054 -20.5054 -20.4860 -20.4860 -20.4670 -20.4670 -20.4630 -20.4630 -20.4519 -20.4519 -20.4370 -20.4370 4.4448 4.4448 4.7297 4.7297 5.1407 5.1407 5.3834 5.3834 5.5281 5.5281 5.6904 5.6904 10.0388 10.0388 10.2908 10.2908 10.8127 10.8127 10.8709 10.8709 11.1515 11.1515 11.6327 11.6327 12.1886 12.1886 12.3377 12.3377 12.4528 12.4528 12.4748 12.4748 12.5529 12.5529 12.5750 12.5750 13.6506 13.6506 13.6660 13.6660 13.8689 13.8689 13.9899 13.9899 14.1146 14.1146 14.1528 14.1528 15.0027 15.0027 15.2530 15.2530 15.3598 15.3598 15.3978 15.3978 15.4152 15.4152 15.5699 15.5699 15.7320 15.7320 15.7857 15.7857 16.2261 16.2261 16.2323 16.2323 16.4155 16.4155 16.6301 16.6301 16.6467 16.6467 16.6649 16.6649 16.8395 16.8395 17.0479 17.0479 17.1188 17.1188 17.1244 17.1244 17.3197 17.3197 17.6251 17.6251 17.6434 17.6434 17.6561 17.6561 17.6996 17.6996 17.9871 17.9871 18.0502 18.0502 18.3566 18.3566 18.4688 18.4688 18.7192 18.7192 18.8463 18.8463 18.8791 18.8791 19.0764 19.0764 19.1228 19.1228 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9997 0.9997 0.9996 0.9996 0.0015 0.0015 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 0.4330-0.0000 ( 7366 PWs) bands (ev): -47.0784 -47.0784 -47.0745 -47.0745 -47.0079 -47.0079 -46.9809 -46.9809 -46.9777 -46.9777 -46.9658 -46.9658 -46.9604 -46.9604 -46.9595 -46.9595 -46.8573 -46.8573 -46.8571 -46.8571 -21.7785 -21.7785 -21.7779 -21.7779 -21.4667 -21.4667 -21.4657 -21.4657 -21.4534 -21.4534 -21.4407 -21.4407 -21.4229 -21.4229 -21.3595 -21.3595 -21.3514 -21.3514 -21.3090 -21.3090 -20.8654 -20.8654 -20.8627 -20.8627 -20.7694 -20.7694 -20.7519 -20.7519 -20.6618 -20.6618 -20.6424 -20.6424 -20.6312 -20.6312 -20.6016 -20.6016 -20.5930 -20.5930 -20.5818 -20.5818 -20.5538 -20.5538 -20.5382 -20.5382 -20.5278 -20.5278 -20.5003 -20.5003 -20.4933 -20.4933 -20.4794 -20.4794 -20.4643 -20.4643 -20.4397 -20.4397 -20.1400 -20.1400 -20.1392 -20.1392 3.5489 3.5489 4.0958 4.0958 4.5221 4.5221 6.0269 6.0269 6.5970 6.5970 6.8173 6.8173 10.3193 10.3193 10.3684 10.3684 10.6789 10.6789 10.7355 10.7355 11.4326 11.4326 11.5167 11.5167 11.6206 11.6206 11.9255 11.9255 12.1463 12.1463 12.3297 12.3297 12.7456 12.7456 12.8498 12.8498 13.0822 13.0822 13.1028 13.1028 13.2810 13.2810 13.9583 13.9583 13.9791 13.9791 14.3123 14.3123 14.4703 14.4703 14.7561 14.7561 15.0732 15.0732 15.1305 15.1305 15.1999 15.1999 15.2849 15.2849 15.4864 15.4864 15.5547 15.5547 15.7269 15.7269 16.3685 16.3685 16.5362 16.5362 16.6351 16.6351 16.8459 16.8459 17.0412 17.0412 17.2104 17.2104 17.2300 17.2300 17.4713 17.4713 17.6205 17.6205 17.7599 17.7599 17.7883 17.7883 18.0739 18.0739 18.2295 18.2295 18.2407 18.2407 18.4214 18.4214 18.5899 18.5899 18.6915 18.6915 18.7098 18.7098 18.7795 18.7795 18.9302 18.9302 18.9566 18.9566 18.9849 18.9849 19.0308 19.0309 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.8234 0.8234 0.5254 0.5254 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 0.4330 0.2885 ( 7407 PWs) bands (ev): -47.0591 -47.0591 -47.0548 -47.0548 -47.0036 -47.0036 -46.9789 -46.9789 -46.9752 -46.9752 -46.9700 -46.9700 -46.9628 -46.9628 -46.9615 -46.9615 -46.8777 -46.8777 -46.8775 -46.8775 -21.6968 -21.6968 -21.6960 -21.6960 -21.4649 -21.4649 -21.4623 -21.4623 -21.4427 -21.4427 -21.4381 -21.4381 -21.4242 -21.4242 -21.3659 -21.3659 -21.3593 -21.3593 -21.3193 -21.3193 -20.8513 -20.8513 -20.8474 -20.8474 -20.7601 -20.7601 -20.7287 -20.7287 -20.6538 -20.6538 -20.6388 -20.6388 -20.6297 -20.6297 -20.6121 -20.6121 -20.5966 -20.5966 -20.5910 -20.5910 -20.5599 -20.5599 -20.5488 -20.5488 -20.5291 -20.5291 -20.5040 -20.5040 -20.4871 -20.4871 -20.4809 -20.4809 -20.4608 -20.4608 -20.4465 -20.4465 -20.2477 -20.2477 -20.2457 -20.2457 3.7706 3.7706 4.2927 4.2927 4.6776 4.6776 5.9345 5.9345 6.3215 6.3215 6.3382 6.3382 10.2129 10.2129 10.2820 10.2820 10.4914 10.4914 10.6412 10.6412 11.5505 11.5505 11.5986 11.5986 12.1424 12.1424 12.1567 12.1567 12.2181 12.2181 12.5754 12.5754 12.7753 12.7753 12.9390 12.9390 13.0038 13.0038 13.2912 13.2912 13.4368 13.4368 13.7749 13.7749 13.8027 13.8027 14.0984 14.0984 14.8196 14.8196 14.9845 14.9845 15.2238 15.2238 15.3548 15.3548 15.3788 15.3788 15.4098 15.4098 15.4508 15.4508 15.6440 15.6440 15.7119 15.7119 16.1270 16.1270 16.4896 16.4896 16.6960 16.6960 16.7782 16.7782 17.0268 17.0268 17.0948 17.0948 17.1908 17.1908 17.3366 17.3366 17.4882 17.4882 17.6044 17.6044 17.6466 17.6466 18.0025 18.0025 18.0167 18.0167 18.0972 18.0972 18.1797 18.1797 18.2915 18.2915 18.3899 18.3899 18.7744 18.7744 18.7848 18.7848 18.9442 18.9442 18.9803 18.9803 19.0438 19.0438 19.0662 19.0662 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9519 0.9519 0.0004 0.0004 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 0.4330 0.5769 ( 7421 PWs) bands (ev): -47.0116 -47.0116 -47.0046 -47.0046 -46.9917 -46.9917 -46.9818 -46.9818 -46.9751 -46.9751 -46.9733 -46.9733 -46.9648 -46.9648 -46.9638 -46.9638 -46.9297 -46.9297 -46.9275 -46.9275 -21.5310 -21.5310 -21.5281 -21.5281 -21.4670 -21.4670 -21.4554 -21.4554 -21.4330 -21.4330 -21.4282 -21.4282 -21.4072 -21.4072 -21.3924 -21.3924 -21.3862 -21.3862 -21.3551 -21.3551 -20.7725 -20.7725 -20.7631 -20.7631 -20.7244 -20.7244 -20.6820 -20.6820 -20.6728 -20.6728 -20.6391 -20.6391 -20.6255 -20.6255 -20.6235 -20.6235 -20.6043 -20.6043 -20.5911 -20.5911 -20.5865 -20.5865 -20.5804 -20.5804 -20.5493 -20.5493 -20.5248 -20.5248 -20.5051 -20.5051 -20.4860 -20.4860 -20.4697 -20.4697 -20.4565 -20.4565 -20.4539 -20.4539 -20.4385 -20.4385 4.4004 4.4004 4.8447 4.8447 5.0842 5.0842 5.3416 5.3416 5.6171 5.6171 5.6219 5.6219 10.1630 10.1630 10.3999 10.3999 10.7111 10.7111 10.7176 10.7176 11.1114 11.1114 11.5304 11.5304 12.1405 12.1405 12.3692 12.3692 12.4563 12.4563 12.5182 12.5182 12.5827 12.5827 12.7902 12.7902 13.5696 13.5696 13.7068 13.7068 13.8984 13.8984 13.9935 13.9935 13.9973 13.9973 14.2698 14.2698 14.9179 14.9179 15.2066 15.2066 15.3220 15.3220 15.4147 15.4147 15.4360 15.4360 15.5175 15.5175 15.6897 15.6897 15.9184 15.9184 16.1462 16.1462 16.1592 16.1592 16.4160 16.4160 16.4962 16.4962 16.6717 16.6717 16.8148 16.8148 16.9083 16.9083 17.0892 17.0892 17.2905 17.2905 17.3072 17.3072 17.4146 17.4146 17.4384 17.4384 17.5812 17.5812 17.6377 17.6377 17.7974 17.7974 17.8012 17.8012 18.0522 18.0522 18.1065 18.1065 18.5011 18.5011 18.6260 18.6260 18.7787 18.7787 18.8629 18.8629 19.0846 19.0846 19.1644 19.1644 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0127 0.0127 0.0038 0.0038 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 =-0.2500-0.4330 0.2885 ( 7407 PWs) bands (ev): -47.0591 -47.0591 -47.0548 -47.0548 -47.0036 -47.0036 -46.9789 -46.9789 -46.9752 -46.9752 -46.9700 -46.9700 -46.9628 -46.9628 -46.9615 -46.9615 -46.8777 -46.8777 -46.8775 -46.8775 -21.6968 -21.6968 -21.6960 -21.6960 -21.4649 -21.4649 -21.4623 -21.4623 -21.4427 -21.4427 -21.4381 -21.4381 -21.4242 -21.4242 -21.3659 -21.3659 -21.3593 -21.3593 -21.3193 -21.3193 -20.8513 -20.8513 -20.8474 -20.8474 -20.7601 -20.7601 -20.7287 -20.7287 -20.6538 -20.6538 -20.6388 -20.6388 -20.6297 -20.6297 -20.6121 -20.6121 -20.5966 -20.5966 -20.5910 -20.5910 -20.5599 -20.5599 -20.5488 -20.5488 -20.5291 -20.5291 -20.5040 -20.5040 -20.4871 -20.4871 -20.4809 -20.4809 -20.4608 -20.4608 -20.4465 -20.4465 -20.2477 -20.2477 -20.2457 -20.2457 3.7706 3.7706 4.2927 4.2927 4.6776 4.6776 5.9345 5.9345 6.3215 6.3215 6.3382 6.3382 10.2129 10.2129 10.2820 10.2820 10.4914 10.4914 10.6412 10.6412 11.5505 11.5505 11.5986 11.5986 12.1424 12.1424 12.1567 12.1567 12.2181 12.2181 12.5754 12.5754 12.7753 12.7753 12.9390 12.9390 13.0038 13.0038 13.2912 13.2912 13.4368 13.4368 13.7749 13.7749 13.8027 13.8027 14.0984 14.0984 14.8196 14.8196 14.9845 14.9845 15.2238 15.2238 15.3547 15.3547 15.3788 15.3788 15.4098 15.4098 15.4508 15.4508 15.6440 15.6440 15.7119 15.7119 16.1270 16.1270 16.4896 16.4896 16.6960 16.6960 16.7781 16.7781 17.0268 17.0268 17.0948 17.0948 17.1908 17.1908 17.3366 17.3366 17.4882 17.4882 17.6044 17.6044 17.6466 17.6466 18.0025 18.0025 18.0167 18.0167 18.0972 18.0972 18.1797 18.1797 18.2915 18.2915 18.3899 18.3899 18.7744 18.7744 18.7848 18.7848 18.9442 18.9442 18.9803 18.9803 19.0437 19.0437 19.0661 19.0662 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9519 0.9519 0.0004 0.0004 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 =-0.2500-0.4330 0.5769 ( 7421 PWs) bands (ev): -47.0116 -47.0116 -47.0046 -47.0046 -46.9917 -46.9917 -46.9818 -46.9818 -46.9751 -46.9751 -46.9733 -46.9733 -46.9647 -46.9647 -46.9638 -46.9638 -46.9297 -46.9297 -46.9275 -46.9275 -21.5310 -21.5310 -21.5281 -21.5281 -21.4670 -21.4670 -21.4554 -21.4554 -21.4330 -21.4330 -21.4282 -21.4282 -21.4072 -21.4072 -21.3924 -21.3924 -21.3862 -21.3862 -21.3551 -21.3551 -20.7725 -20.7725 -20.7631 -20.7631 -20.7244 -20.7244 -20.6820 -20.6820 -20.6727 -20.6727 -20.6391 -20.6391 -20.6255 -20.6255 -20.6235 -20.6235 -20.6043 -20.6043 -20.5911 -20.5911 -20.5865 -20.5865 -20.5805 -20.5805 -20.5493 -20.5493 -20.5249 -20.5249 -20.5051 -20.5051 -20.4860 -20.4860 -20.4697 -20.4697 -20.4565 -20.4565 -20.4539 -20.4539 -20.4385 -20.4385 4.4004 4.4004 4.8447 4.8447 5.0842 5.0842 5.3416 5.3416 5.6171 5.6171 5.6219 5.6219 10.1630 10.1630 10.3999 10.3999 10.7111 10.7111 10.7176 10.7176 11.1114 11.1114 11.5304 11.5304 12.1405 12.1405 12.3692 12.3692 12.4563 12.4563 12.5182 12.5182 12.5827 12.5827 12.7902 12.7902 13.5696 13.5696 13.7068 13.7068 13.8984 13.8984 13.9935 13.9935 13.9973 13.9973 14.2698 14.2698 14.9179 14.9179 15.2066 15.2066 15.3220 15.3220 15.4147 15.4147 15.4360 15.4360 15.5175 15.5175 15.6897 15.6897 15.9184 15.9184 16.1462 16.1462 16.1592 16.1592 16.4160 16.4160 16.4962 16.4962 16.6717 16.6717 16.8148 16.8148 16.9084 16.9084 17.0892 17.0892 17.2905 17.2905 17.3072 17.3072 17.4146 17.4146 17.4384 17.4384 17.5813 17.5813 17.6377 17.6377 17.7974 17.7974 17.8012 17.8012 18.0522 18.0522 18.1065 18.1065 18.5011 18.5011 18.6260 18.6260 18.7787 18.7787 18.8629 18.8629 19.0847 19.0847 19.1644 19.1644 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0127 0.0127 0.0038 0.0038 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 17.2314 ev ! total energy = -1540.55712216 Ry Harris-Foulkes estimate = -1540.55712217 Ry estimated scf accuracy < 7.0E-09 Ry The total energy is the sum of the following terms: one-electron contribution = -497.37579494 Ry hartree contribution = 335.67747225 Ry xc contribution = -231.78559357 Ry ewald contribution = -1147.07283990 Ry smearing contrib. (-TS) = -0.00036600 Ry convergence has been achieved in 15 iterations Writing output data file V5P3.save init_run : 6.20s CPU 6.61s WALL ( 1 calls) electrons : 303.00s CPU 311.23s WALL ( 1 calls) Called by init_run: wfcinit : 5.22s CPU 5.39s WALL ( 1 calls) potinit : 0.11s CPU 0.13s WALL ( 1 calls) Called by electrons: c_bands : 260.82s CPU 263.30s WALL ( 16 calls) sum_band : 35.82s CPU 38.82s WALL ( 16 calls) v_of_rho : 0.42s CPU 0.42s WALL ( 16 calls) v_h : 0.04s CPU 0.04s WALL ( 16 calls) v_xc : 0.38s CPU 0.39s WALL ( 16 calls) newd : 5.73s CPU 8.62s WALL ( 16 calls) mix_rho : 0.22s CPU 0.22s WALL ( 16 calls) Called by c_bands: init_us_2 : 0.45s CPU 0.43s WALL ( 462 calls) cegterg : 251.30s CPU 253.66s WALL ( 224 calls) Called by sum_band: sum_band:bec : 4.71s CPU 4.73s WALL ( 224 calls) addusdens : 3.95s CPU 6.78s WALL ( 16 calls) Called by *egterg: h_psi : 122.24s CPU 123.30s WALL ( 1225 calls) s_psi : 24.57s CPU 24.56s WALL ( 1225 calls) g_psi : 0.20s CPU 0.19s WALL ( 987 calls) cdiaghg : 83.02s CPU 84.15s WALL ( 1197 calls) cegterg:over : 9.36s CPU 9.39s WALL ( 987 calls) cegterg:upda : 7.65s CPU 7.56s WALL ( 987 calls) cegterg:last : 3.37s CPU 3.37s WALL ( 237 calls) cdiaghg:chol : 5.48s CPU 5.64s WALL ( 1197 calls) cdiaghg:inve : 4.37s CPU 4.37s WALL ( 1197 calls) cdiaghg:para : 7.87s CPU 7.96s WALL ( 2394 calls) Called by h_psi: h_psi:vloc : 88.79s CPU 89.75s WALL ( 1225 calls) h_psi:vnl : 33.05s CPU 33.19s WALL ( 1225 calls) add_vuspsi : 18.05s CPU 18.21s WALL ( 1225 calls) General routines calbec : 20.48s CPU 20.45s WALL ( 1449 calls) fft : 0.79s CPU 0.86s WALL ( 490 calls) ffts : 0.06s CPU 0.04s WALL ( 128 calls) fftw : 93.31s CPU 94.22s WALL ( 551872 calls) interpolate : 0.27s CPU 0.27s WALL ( 128 calls) Parallel routines fft_scatter : 31.14s CPU 31.24s WALL ( 552490 calls) PWSCF : 5m14.17s CPU 5m24.60s WALL This run was terminated on: 21: 9:28 5Jan2017 =------------------------------------------------------------------------------= JOB DONE. =------------------------------------------------------------------------------=