Program PWSCF v.5.3.0 (svn rev. 11974) starts on 27Jan2017 at 19:15:19 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 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 153 126 35 4989 3744 560 Max 154 127 36 4991 3771 563 Sum 5511 4565 1273 179639 135265 20201 bravais-lattice index = 14 lattice parameter (alat) = 15.1220 a.u. unit-cell volume = 1823.8306 (a.u.)^3 number of atoms/cell = 12 number of atomic types = 3 number of electrons = 80.00 number of Kohn-Sham states= 96 kinetic-energy cutoff = 67.0000 Ry charge density cutoff = 324.0000 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)= 15.122027 celldm(2)= 1.000000 celldm(3)= 1.000000 celldm(4)= -0.712784 celldm(5)= -0.642764 celldm(6)= 0.355548 crystal axes: (cart. coord. in units of alat) a(1) = ( 1.000000 0.000000 0.000000 ) a(2) = ( 0.355548 0.934658 0.000000 ) a(3) = ( -0.642764 -0.518104 0.564289 ) reciprocal axes: (cart. coord. in units 2 pi/alat) b(1) = ( 1.000000 -0.380404 0.789800 ) b(2) = ( 0.000000 1.069910 0.982341 ) b(3) = ( 0.000000 0.000000 1.772141 ) PseudoPot. # 1 for Na read from file: /users/gautes/Pseudo/Na.rel-pbe-spnl-rrkjus_psl.1.0.0.UPF MD5 check sum: 13bcaa2858b974004ed12db349b14e76 Pseudo is Ultrasoft + core correction, Zval = 9.0 Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9656 Using radial grid of 1121 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 Al read from file: /users/gautes/Pseudo/Al.rel-pbe-n-rrkjus_psl.1.0.0.UPF MD5 check sum: d344aa71f13a435d235890da883ec65e Pseudo is Ultrasoft + core correction, Zval = 3.0 Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9656 Using radial grid of 1135 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. # 3 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 Na 9.00 22.98980 Na( 1.00) Al 3.00 26.98150 Al( 1.00) P 5.00 30.97380 P( 1.00) 2 Sym. Ops., with inversion, found s frac. trans. isym = 1 identity cryst. s( 1) = ( 1 0 0 ) ( 0 1 0 ) ( 0 0 1 ) cart. s( 1) = ( 1.0000000 0.0000000 -0.0000000 ) ( 0.0000000 1.0000000 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) isym = 2 inversion cryst. s( 2) = ( -1 0 0 ) ( 0 -1 0 ) ( 0 0 -1 ) cart. s( 2) = ( -1.0000000 0.0000000 0.0000000 ) ( 0.0000000 -1.0000000 -0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) double point group C_i (-1) there are 4 classes and 2 irreducible representations the character table: E -E i -i G_2+ 1.00 -1.00 1.00 -1.00 G_2- 1.00 -1.00 -1.00 1.00 the symmetry operations in each class and the name of the first element: E 1 identity -E -1 identity E i 2 inversion -i -2 inversion E Cartesian axes number of k points= 42 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 0.3544282), wk = 0.0250000 k( 3) = ( 0.0000000 0.0000000 0.7088564), wk = 0.0250000 k( 4) = ( 0.0000000 0.2674775 0.2455854), wk = 0.0250000 k( 5) = ( 0.0000000 0.2674775 0.6000135), wk = 0.0250000 k( 6) = ( 0.0000000 0.2674775 0.9544417), wk = 0.0250000 k( 7) = ( 0.0000000 0.2674775 -0.4632710), wk = 0.0250000 k( 8) = ( 0.0000000 0.2674775 -0.1088428), wk = 0.0250000 k( 9) = ( 0.0000000 -0.5349550 -0.4911707), wk = 0.0125000 k( 10) = ( 0.0000000 -0.5349550 -0.1367425), wk = 0.0250000 k( 11) = ( 0.0000000 -0.5349550 0.2176857), wk = 0.0250000 k( 12) = ( 0.2500000 -0.0951010 0.1974499), wk = 0.0250000 k( 13) = ( 0.2500000 -0.0951010 0.5518781), wk = 0.0250000 k( 14) = ( 0.2500000 -0.0951010 0.9063063), wk = 0.0250000 k( 15) = ( 0.2500000 -0.0951010 -0.5114065), wk = 0.0250000 k( 16) = ( 0.2500000 -0.0951010 -0.1569783), wk = 0.0250000 k( 17) = ( 0.2500000 0.1723764 0.4430352), wk = 0.0250000 k( 18) = ( 0.2500000 0.1723764 0.7974634), wk = 0.0250000 k( 19) = ( 0.2500000 0.1723764 1.1518916), wk = 0.0250000 k( 20) = ( 0.2500000 0.1723764 -0.2658211), wk = 0.0250000 k( 21) = ( 0.2500000 0.1723764 0.0886070), wk = 0.0250000 k( 22) = ( 0.2500000 -0.6300560 -0.2937208), wk = 0.0250000 k( 23) = ( 0.2500000 -0.6300560 0.0607074), wk = 0.0250000 k( 24) = ( 0.2500000 -0.6300560 0.4151355), wk = 0.0250000 k( 25) = ( 0.2500000 -0.6300560 -1.0025772), wk = 0.0250000 k( 26) = ( 0.2500000 -0.6300560 -0.6481490), wk = 0.0250000 k( 27) = ( 0.2500000 -0.3625785 -0.0481355), wk = 0.0250000 k( 28) = ( 0.2500000 -0.3625785 0.3062927), wk = 0.0250000 k( 29) = ( 0.2500000 -0.3625785 0.6607209), wk = 0.0250000 k( 30) = ( 0.2500000 -0.3625785 -0.7569919), wk = 0.0250000 k( 31) = ( 0.2500000 -0.3625785 -0.4025637), wk = 0.0250000 k( 32) = ( -0.5000000 0.1902021 -0.3948998), wk = 0.0125000 k( 33) = ( -0.5000000 0.1902021 -0.0404716), wk = 0.0250000 k( 34) = ( -0.5000000 0.1902021 0.3139566), wk = 0.0250000 k( 35) = ( -0.5000000 0.4576796 -0.1493144), wk = 0.0250000 k( 36) = ( -0.5000000 0.4576796 0.2051138), wk = 0.0250000 k( 37) = ( -0.5000000 0.4576796 0.5595420), wk = 0.0250000 k( 38) = ( -0.5000000 0.4576796 -0.8581708), wk = 0.0250000 k( 39) = ( -0.5000000 0.4576796 -0.5037426), wk = 0.0250000 k( 40) = ( -0.5000000 -0.3447529 -0.8860705), wk = 0.0125000 k( 41) = ( -0.5000000 -0.3447529 -0.5316423), wk = 0.0250000 k( 42) = ( -0.5000000 -0.3447529 -0.1772141), wk = 0.0250000 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 = 0.0250000 k( 5) = ( 0.0000000 0.2500000 0.2000000), wk = 0.0250000 k( 6) = ( 0.0000000 0.2500000 0.4000000), wk = 0.0250000 k( 7) = ( 0.0000000 0.2500000 -0.4000000), wk = 0.0250000 k( 8) = ( 0.0000000 0.2500000 -0.2000000), wk = 0.0250000 k( 9) = ( 0.0000000 -0.5000000 0.0000000), wk = 0.0125000 k( 10) = ( 0.0000000 -0.5000000 0.2000000), wk = 0.0250000 k( 11) = ( 0.0000000 -0.5000000 0.4000000), wk = 0.0250000 k( 12) = ( 0.2500000 0.0000000 -0.0000000), wk = 0.0250000 k( 13) = ( 0.2500000 0.0000000 0.2000000), wk = 0.0250000 k( 14) = ( 0.2500000 0.0000000 0.4000000), wk = 0.0250000 k( 15) = ( 0.2500000 0.0000000 -0.4000000), wk = 0.0250000 k( 16) = ( 0.2500000 0.0000000 -0.2000000), wk = 0.0250000 k( 17) = ( 0.2500000 0.2500000 -0.0000000), wk = 0.0250000 k( 18) = ( 0.2500000 0.2500000 0.2000000), wk = 0.0250000 k( 19) = ( 0.2500000 0.2500000 0.4000000), wk = 0.0250000 k( 20) = ( 0.2500000 0.2500000 -0.4000000), wk = 0.0250000 k( 21) = ( 0.2500000 0.2500000 -0.2000000), wk = 0.0250000 k( 22) = ( 0.2500000 -0.5000000 -0.0000000), wk = 0.0250000 k( 23) = ( 0.2500000 -0.5000000 0.2000000), wk = 0.0250000 k( 24) = ( 0.2500000 -0.5000000 0.4000000), wk = 0.0250000 k( 25) = ( 0.2500000 -0.5000000 -0.4000000), wk = 0.0250000 k( 26) = ( 0.2500000 -0.5000000 -0.2000000), wk = 0.0250000 k( 27) = ( 0.2500000 -0.2500000 -0.0000000), wk = 0.0250000 k( 28) = ( 0.2500000 -0.2500000 0.2000000), wk = 0.0250000 k( 29) = ( 0.2500000 -0.2500000 0.4000000), wk = 0.0250000 k( 30) = ( 0.2500000 -0.2500000 -0.4000000), wk = 0.0250000 k( 31) = ( 0.2500000 -0.2500000 -0.2000000), wk = 0.0250000 k( 32) = ( -0.5000000 0.0000000 0.0000000), wk = 0.0125000 k( 33) = ( -0.5000000 0.0000000 0.2000000), wk = 0.0250000 k( 34) = ( -0.5000000 0.0000000 0.4000000), wk = 0.0250000 k( 35) = ( -0.5000000 0.2500000 0.0000000), wk = 0.0250000 k( 36) = ( -0.5000000 0.2500000 0.2000000), wk = 0.0250000 k( 37) = ( -0.5000000 0.2500000 0.4000000), wk = 0.0250000 k( 38) = ( -0.5000000 0.2500000 -0.4000000), wk = 0.0250000 k( 39) = ( -0.5000000 0.2500000 -0.2000000), wk = 0.0250000 k( 40) = ( -0.5000000 -0.5000000 0.0000000), wk = 0.0125000 k( 41) = ( -0.5000000 -0.5000000 0.2000000), wk = 0.0250000 k( 42) = ( -0.5000000 -0.5000000 0.4000000), wk = 0.0250000 Dense grid: 179639 G-vectors FFT dimensions: ( 90, 90, 90) Smooth grid: 135265 G-vectors FFT dimensions: ( 80, 80, 80) Largest allocated arrays est. size (Mb) dimensions Kohn-Sham Wavefunctions 1.41 Mb ( 962, 96) NL pseudopotentials 2.11 Mb ( 481, 288) Each V/rho on FFT grid 0.37 Mb ( 24300) Each G-vector array 0.04 Mb ( 4991) G-vector shells 0.04 Mb ( 4718) Largest temporary arrays est. size (Mb) dimensions Auxiliary wavefunctions 5.64 Mb ( 962, 384) Each subspace H/S matrix 0.14 Mb ( 96, 96) Each matrix 0.84 Mb ( 288, 2, 96) Arrays for rho mixing 2.97 Mb ( 24300, 8) Initial potential from superposition of free atoms starting charge 79.95709, renormalised to 80.00000 Starting wfc are 108 randomized atomic wfcs total cpu time spent up to now is 14.9 secs per-process dynamical memory: 116.0 Mb Self-consistent Calculation iteration # 1 ecut= 67.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.00E-02, avg # of iterations = 4.7 total cpu time spent up to now is 52.5 secs total energy = -650.33662804 Ry Harris-Foulkes estimate = -650.92279092 Ry estimated scf accuracy < 0.87134202 Ry iteration # 2 ecut= 67.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.09E-03, avg # of iterations = 4.9 total cpu time spent up to now is 92.1 secs total energy = -650.47595124 Ry Harris-Foulkes estimate = -650.83125725 Ry estimated scf accuracy < 0.71685490 Ry iteration # 3 ecut= 67.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 8.96E-04, avg # of iterations = 2.2 total cpu time spent up to now is 125.2 secs total energy = -650.64406392 Ry Harris-Foulkes estimate = -650.67538559 Ry estimated scf accuracy < 0.07569051 Ry iteration # 4 ecut= 67.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 9.46E-05, avg # of iterations = 3.2 total cpu time spent up to now is 159.1 secs total energy = -650.65803962 Ry Harris-Foulkes estimate = -650.65836423 Ry estimated scf accuracy < 0.00251413 Ry iteration # 5 ecut= 67.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.14E-06, avg # of iterations = 6.3 total cpu time spent up to now is 200.7 secs total energy = -650.65841672 Ry Harris-Foulkes estimate = -650.65854384 Ry estimated scf accuracy < 0.00032835 Ry iteration # 6 ecut= 67.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 4.10E-07, avg # of iterations = 2.0 total cpu time spent up to now is 232.4 secs total energy = -650.65846474 Ry Harris-Foulkes estimate = -650.65846955 Ry estimated scf accuracy < 0.00001133 Ry iteration # 7 ecut= 67.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.42E-08, avg # of iterations = 3.7 total cpu time spent up to now is 272.1 secs total energy = -650.65847088 Ry Harris-Foulkes estimate = -650.65847097 Ry estimated scf accuracy < 0.00000189 Ry iteration # 8 ecut= 67.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.36E-09, avg # of iterations = 2.0 total cpu time spent up to now is 303.2 secs total energy = -650.65847099 Ry Harris-Foulkes estimate = -650.65847110 Ry estimated scf accuracy < 0.00000045 Ry iteration # 9 ecut= 67.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 5.64E-10, avg # of iterations = 3.0 total cpu time spent up to now is 335.6 secs End of self-consistent calculation k = 0.0000 0.0000 0.0000 ( 16931 PWs) bands (ev): -48.1883 -48.1883 -48.1873 -48.1873 -48.1864 -48.1864 -48.1860 -48.1860 -47.8049 -47.8049 -47.7948 -47.7948 -20.2462 -20.2462 -20.2444 -20.2444 -20.2415 -20.2415 -20.2322 -20.2322 -20.0840 -20.0840 -20.0784 -20.0784 -20.0740 -20.0740 -20.0680 -20.0680 -20.0478 -20.0478 -20.0406 -20.0406 -20.0384 -20.0384 -20.0302 -20.0302 -19.8968 -19.8968 -19.8482 -19.8482 -19.7265 -19.7265 -19.6813 -19.6813 -19.6530 -19.6530 -19.6443 -19.6443 -6.8160 -6.8160 -5.1887 -5.1887 -5.0429 -5.0429 -4.9946 -4.9946 -0.8303 -0.8303 -0.3997 -0.3997 0.6794 0.6794 1.5245 1.5245 1.6867 1.6867 1.7957 1.7957 1.8441 1.8441 1.8570 1.8570 3.1881 3.1881 3.3605 3.3605 3.4282 3.4282 3.5119 3.5119 5.0905 5.0905 5.4292 5.4292 6.9150 6.9150 7.0483 7.0483 7.3289 7.3289 7.5826 7.5826 8.3788 8.3788 8.4984 8.4984 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 0.3544 ( 16895 PWs) bands (ev): -48.1881 -48.1881 -48.1873 -48.1873 -48.1865 -48.1865 -48.1862 -48.1862 -47.8040 -47.8040 -47.7958 -47.7958 -20.2456 -20.2456 -20.2435 -20.2435 -20.2410 -20.2410 -20.2341 -20.2341 -20.0829 -20.0829 -20.0785 -20.0785 -20.0744 -20.0744 -20.0693 -20.0693 -20.0459 -20.0459 -20.0400 -20.0400 -20.0385 -20.0385 -20.0317 -20.0317 -19.8892 -19.8892 -19.8502 -19.8502 -19.7229 -19.7229 -19.6822 -19.6822 -19.6545 -19.6545 -19.6513 -19.6513 -6.6779 -6.6779 -5.3986 -5.3986 -5.0385 -5.0385 -5.0376 -5.0376 -0.6925 -0.6925 -0.2780 -0.2780 0.9008 0.9008 0.9352 0.9352 1.1047 1.1047 1.9753 1.9753 2.4409 2.4409 2.5238 2.5238 2.7033 2.7033 3.2305 3.2305 3.3141 3.3141 3.3330 3.3330 5.6507 5.6507 5.9485 5.9485 6.6205 6.6205 7.1785 7.1785 7.3298 7.3298 7.8235 7.8235 7.9405 7.9405 8.3820 8.3820 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 0.7089 ( 16918 PWs) bands (ev): -48.1874 -48.1874 -48.1871 -48.1871 -48.1869 -48.1869 -48.1867 -48.1867 -47.8014 -47.8014 -47.7983 -47.7983 -20.2432 -20.2432 -20.2417 -20.2417 -20.2408 -20.2408 -20.2386 -20.2386 -20.0806 -20.0806 -20.0776 -20.0776 -20.0759 -20.0759 -20.0725 -20.0725 -20.0422 -20.0422 -20.0398 -20.0398 -20.0381 -20.0381 -20.0348 -20.0348 -19.8724 -19.8724 -19.8576 -19.8576 -19.7109 -19.7109 -19.6923 -19.6923 -19.6597 -19.6597 -19.6581 -19.6581 -6.3156 -6.3156 -5.8467 -5.8467 -5.0800 -5.0800 -5.0563 -5.0563 -0.4745 -0.4745 -0.2522 -0.2522 0.5191 0.5191 0.5280 0.5280 1.6648 1.6648 1.9925 1.9925 2.6928 2.6928 2.7371 2.7371 2.8343 2.8343 3.1742 3.1742 3.3576 3.3576 3.4158 3.4158 5.7448 5.7448 6.0996 6.0996 6.5468 6.5468 7.0362 7.0362 7.2380 7.2380 7.6465 7.6465 7.7560 7.7560 7.9636 7.9636 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 0.2675 0.2456 ( 16908 PWs) bands (ev): -48.1881 -48.1881 -48.1871 -48.1871 -48.1867 -48.1867 -48.1862 -48.1862 -47.8034 -47.8034 -47.7963 -47.7963 -20.2456 -20.2456 -20.2427 -20.2427 -20.2420 -20.2420 -20.2339 -20.2339 -20.0828 -20.0828 -20.0783 -20.0783 -20.0750 -20.0750 -20.0696 -20.0696 -20.0459 -20.0459 -20.0396 -20.0396 -20.0387 -20.0387 -20.0315 -20.0315 -19.8854 -19.8854 -19.8514 -19.8514 -19.7208 -19.7208 -19.6833 -19.6833 -19.6554 -19.6554 -19.6542 -19.6542 -6.6312 -6.6312 -5.5063 -5.5063 -5.0404 -5.0404 -5.0048 -5.0048 -0.6052 -0.6052 -0.2788 -0.2788 0.8317 0.8317 1.0907 1.0907 1.1107 1.1107 1.8375 1.8375 2.4456 2.4456 2.6578 2.6578 2.6768 2.6768 3.0518 3.0518 3.3043 3.3043 3.3447 3.3447 5.8932 5.8932 5.9631 5.9631 6.0047 6.0047 7.1225 7.1225 7.4347 7.4347 8.0224 8.0224 8.0388 8.0388 8.2463 8.2463 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 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 0.2675 0.6000 ( 16900 PWs) bands (ev): -48.1874 -48.1874 -48.1872 -48.1872 -48.1868 -48.1868 -48.1866 -48.1866 -47.8007 -47.8007 -47.7991 -47.7991 -20.2439 -20.2439 -20.2430 -20.2430 -20.2396 -20.2396 -20.2378 -20.2378 -20.0805 -20.0805 -20.0793 -20.0793 -20.0743 -20.0743 -20.0728 -20.0728 -20.0426 -20.0426 -20.0412 -20.0412 -20.0362 -20.0362 -20.0345 -20.0345 -19.8681 -19.8681 -19.8606 -19.8606 -19.7065 -19.7065 -19.6969 -19.6969 -19.6599 -19.6599 -19.6590 -19.6590 -6.2449 -6.2449 -5.9808 -5.9808 -5.0518 -5.0518 -5.0269 -5.0269 -0.3513 -0.3513 -0.2468 -0.2468 0.5459 0.5459 0.6446 0.6446 1.7737 1.7737 1.8646 1.8646 2.4182 2.4182 2.5871 2.5871 2.7226 2.7226 2.9091 2.9091 3.4111 3.4111 3.5873 3.5873 5.8809 5.8809 5.9650 5.9650 6.4615 6.4615 7.0053 7.0053 7.3419 7.3419 7.7827 7.7827 8.2166 8.2166 8.3795 8.3795 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 0.2675 0.9544 ( 16884 PWs) bands (ev): -48.1875 -48.1875 -48.1872 -48.1872 -48.1867 -48.1867 -48.1865 -48.1865 -47.8022 -47.8022 -47.7976 -47.7976 -20.2437 -20.2437 -20.2424 -20.2424 -20.2401 -20.2401 -20.2378 -20.2378 -20.0812 -20.0812 -20.0772 -20.0772 -20.0761 -20.0761 -20.0717 -20.0717 -20.0428 -20.0428 -20.0392 -20.0392 -20.0388 -20.0388 -20.0343 -20.0343 -19.8768 -19.8768 -19.8551 -19.8551 -19.7147 -19.7147 -19.6884 -19.6884 -19.6587 -19.6587 -19.6572 -19.6572 -6.3928 -6.3928 -5.7375 -5.7375 -5.0940 -5.0940 -5.0686 -5.0686 -0.5132 -0.5132 -0.1344 -0.1344 0.5307 0.5307 0.5695 0.5695 1.4138 1.4138 2.2719 2.2719 2.5516 2.5516 2.6652 2.6652 2.8745 2.8745 3.1636 3.1636 3.2655 3.2655 3.3843 3.3843 5.7714 5.7714 6.2318 6.2318 6.4506 6.4506 6.8989 6.8989 7.4886 7.4886 7.6136 7.6136 7.8775 7.8775 8.2952 8.2952 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 0.2675-0.4633 ( 16867 PWs) bands (ev): -48.1879 -48.1879 -48.1876 -48.1876 -48.1863 -48.1863 -48.1862 -48.1862 -47.8044 -47.8044 -47.7954 -47.7954 -20.2453 -20.2453 -20.2446 -20.2446 -20.2384 -20.2384 -20.2356 -20.2356 -20.0824 -20.0824 -20.0799 -20.0799 -20.0726 -20.0726 -20.0696 -20.0696 -20.0447 -20.0447 -20.0422 -20.0422 -20.0366 -20.0366 -20.0331 -20.0331 -19.8924 -19.8924 -19.8492 -19.8492 -19.7245 -19.7245 -19.6816 -19.6816 -19.6539 -19.6539 -19.6485 -19.6485 -6.6726 -6.6726 -5.3170 -5.3170 -5.1195 -5.1195 -5.0621 -5.0621 -0.7384 -0.7384 -0.0916 -0.0916 0.6992 0.6992 1.0348 1.0348 1.1482 1.1482 2.1043 2.1043 2.3493 2.3493 2.4123 2.4123 2.5576 2.5576 3.1065 3.1065 3.2053 3.2053 3.5798 3.5798 5.9089 5.9089 6.5156 6.5156 6.8092 6.8092 6.9842 6.9842 7.5609 7.5609 7.6726 7.6726 7.7103 7.7103 7.9501 7.9501 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 0.2675-0.1088 ( 16879 PWs) bands (ev): -48.1882 -48.1882 -48.1874 -48.1874 -48.1864 -48.1864 -48.1860 -48.1860 -47.8049 -47.8049 -47.7949 -47.7949 -20.2460 -20.2460 -20.2445 -20.2445 -20.2404 -20.2404 -20.2331 -20.2331 -20.0835 -20.0835 -20.0790 -20.0790 -20.0732 -20.0732 -20.0684 -20.0684 -20.0469 -20.0469 -20.0412 -20.0412 -20.0378 -20.0378 -20.0310 -20.0310 -19.8962 -19.8962 -19.8483 -19.8483 -19.7263 -19.7263 -19.6812 -19.6812 -19.6531 -19.6531 -19.6448 -19.6448 -6.7746 -6.7746 -5.2073 -5.2073 -5.0732 -5.0732 -5.0330 -5.0330 -0.8090 -0.8090 -0.2679 -0.2679 0.6393 0.6393 1.4262 1.4262 1.6149 1.6149 1.7353 1.7353 1.9623 1.9623 2.1614 2.1614 2.7550 2.7550 3.2116 3.2116 3.4063 3.4063 3.5501 3.5501 5.6440 5.6440 5.7344 5.7344 6.7559 6.7559 6.9974 6.9974 7.2364 7.2364 7.6215 7.6215 8.1885 8.1885 8.2979 8.2979 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 = 0.0000-0.5350-0.4912 ( 16896 PWs) bands (ev): -48.1874 -48.1874 -48.1874 -48.1874 -48.1866 -48.1866 -48.1866 -48.1866 -47.7999 -47.7999 -47.7999 -47.7999 -20.2440 -20.2440 -20.2440 -20.2440 -20.2381 -20.2381 -20.2381 -20.2381 -20.0803 -20.0803 -20.0803 -20.0803 -20.0732 -20.0732 -20.0732 -20.0732 -20.0423 -20.0423 -20.0423 -20.0423 -20.0348 -20.0348 -20.0348 -20.0348 -19.8641 -19.8641 -19.8641 -19.8641 -19.7017 -19.7017 -19.7017 -19.7017 -19.6596 -19.6596 -19.6596 -19.6596 -6.1291 -6.1291 -6.1291 -6.1291 -5.0263 -5.0263 -5.0263 -5.0263 -0.2424 -0.2424 -0.2424 -0.2424 0.6783 0.6783 0.6783 0.6783 1.7390 1.7390 1.7390 1.7390 2.3321 2.3321 2.3321 2.3321 2.7876 2.7876 2.7876 2.7876 3.5333 3.5333 3.5333 3.5333 5.8244 5.8244 5.8245 5.8245 7.0995 7.0995 7.0996 7.0996 7.3847 7.3847 7.3847 7.3847 8.1589 8.1589 8.1589 8.1589 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 = 0.0000-0.5350-0.1367 ( 16897 PWs) bands (ev): -48.1879 -48.1879 -48.1871 -48.1871 -48.1867 -48.1867 -48.1863 -48.1863 -47.8028 -47.8028 -47.7969 -47.7969 -20.2450 -20.2450 -20.2422 -20.2422 -20.2415 -20.2415 -20.2354 -20.2354 -20.0821 -20.0821 -20.0780 -20.0780 -20.0753 -20.0753 -20.0705 -20.0705 -20.0446 -20.0446 -20.0396 -20.0396 -20.0385 -20.0385 -20.0326 -20.0326 -19.8812 -19.8812 -19.8530 -19.8530 -19.7180 -19.7180 -19.6853 -19.6853 -19.6569 -19.6569 -19.6562 -19.6562 -6.5154 -6.5154 -5.6267 -5.6267 -5.0773 -5.0773 -5.0318 -5.0318 -0.5295 -0.5295 -0.1683 -0.1683 0.7086 0.7086 0.8507 0.8507 1.2403 1.2403 2.0574 2.0574 2.2902 2.2902 2.6834 2.6834 2.8014 2.8014 3.0844 3.0844 3.2936 3.2936 3.3669 3.3669 5.5979 5.5979 6.3327 6.3327 6.3737 6.3737 6.7144 6.7144 7.5201 7.5201 7.9252 7.9252 7.9343 7.9343 8.3901 8.3902 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 = 0.0000-0.5350 0.2177 ( 16877 PWs) bands (ev): -48.1879 -48.1879 -48.1876 -48.1876 -48.1863 -48.1863 -48.1862 -48.1862 -47.8047 -47.8047 -47.7951 -47.7951 -20.2456 -20.2456 -20.2449 -20.2449 -20.2381 -20.2381 -20.2354 -20.2354 -20.0824 -20.0824 -20.0804 -20.0804 -20.0719 -20.0719 -20.0695 -20.0695 -20.0450 -20.0450 -20.0426 -20.0426 -20.0362 -20.0362 -20.0331 -20.0331 -19.8948 -19.8948 -19.8486 -19.8486 -19.7256 -19.7256 -19.6814 -19.6814 -19.6534 -19.6534 -19.6463 -19.6463 -6.6987 -6.6987 -5.2533 -5.2533 -5.1414 -5.1414 -5.0664 -5.0664 -0.7693 -0.7693 -0.0460 -0.0460 0.6440 0.6440 1.2058 1.2058 1.3118 1.3118 2.0176 2.0176 2.1342 2.1342 2.3599 2.3599 2.4027 2.4027 3.1334 3.1334 3.2124 3.2124 3.6510 3.6510 6.0168 6.0168 6.6138 6.6138 6.6751 6.6751 6.8394 6.8394 7.3970 7.3970 7.6596 7.6596 7.9268 7.9268 8.1074 8.1074 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 = 0.2500-0.0951 0.1974 ( 16869 PWs) bands (ev): -48.1882 -48.1882 -48.1874 -48.1874 -48.1863 -48.1863 -48.1860 -48.1860 -47.8049 -47.8049 -47.7948 -47.7948 -20.2460 -20.2460 -20.2447 -20.2447 -20.2398 -20.2398 -20.2334 -20.2334 -20.0834 -20.0834 -20.0794 -20.0794 -20.0727 -20.0727 -20.0685 -20.0685 -20.0467 -20.0467 -20.0416 -20.0416 -20.0373 -20.0373 -20.0315 -20.0315 -19.8968 -19.8968 -19.8481 -19.8481 -19.7265 -19.7265 -19.6812 -19.6812 -19.6530 -19.6530 -19.6443 -19.6443 -6.7700 -6.7700 -5.1947 -5.1947 -5.0842 -5.0842 -5.0449 -5.0449 -0.8094 -0.8094 -0.2282 -0.2282 0.5882 0.5882 1.5901 1.5901 1.5980 1.5980 1.7510 1.7510 1.7989 1.7989 2.1868 2.1868 2.6563 2.6563 3.1941 3.1941 3.3904 3.3904 3.6026 3.6026 5.6990 5.6990 5.8854 5.8854 6.9593 6.9593 7.0785 7.0785 7.1038 7.1038 7.6708 7.6708 8.1011 8.1011 8.2009 8.2009 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 = 0.2500-0.0951 0.5519 ( 16877 PWs) bands (ev): -48.1877 -48.1877 -48.1876 -48.1876 -48.1864 -48.1864 -48.1863 -48.1863 -47.8039 -47.8039 -47.7958 -47.7958 -20.2449 -20.2449 -20.2444 -20.2444 -20.2380 -20.2380 -20.2367 -20.2367 -20.0821 -20.0821 -20.0795 -20.0795 -20.0733 -20.0733 -20.0701 -20.0701 -20.0440 -20.0440 -20.0419 -20.0419 -20.0369 -20.0369 -20.0335 -20.0335 -19.8892 -19.8892 -19.8501 -19.8501 -19.7229 -19.7229 -19.6822 -19.6822 -19.6546 -19.6546 -19.6513 -19.6513 -6.6166 -6.6166 -5.4016 -5.4016 -5.1216 -5.1216 -5.0660 -5.0660 -0.7002 -0.7002 -0.0678 -0.0678 0.7841 0.7841 0.8808 0.8808 1.0003 1.0003 2.1428 2.1428 2.5415 2.5415 2.5950 2.5950 2.6357 2.6357 3.0504 3.0504 3.1125 3.1125 3.5288 3.5288 5.9320 5.9320 6.6510 6.6510 6.7658 6.7658 6.9539 6.9539 7.4885 7.4885 7.5900 7.5900 7.6139 7.6139 7.8783 7.8783 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 = 0.2500-0.0951 0.9063 ( 16895 PWs) bands (ev): -48.1874 -48.1874 -48.1871 -48.1871 -48.1869 -48.1869 -48.1866 -48.1866 -47.8014 -47.8014 -47.7983 -47.7983 -20.2435 -20.2435 -20.2414 -20.2414 -20.2411 -20.2411 -20.2381 -20.2381 -20.0807 -20.0807 -20.0778 -20.0778 -20.0757 -20.0757 -20.0723 -20.0723 -20.0424 -20.0424 -20.0400 -20.0400 -20.0378 -20.0378 -20.0347 -20.0347 -19.8724 -19.8724 -19.8576 -19.8576 -19.7108 -19.7108 -19.6923 -19.6923 -19.6597 -19.6597 -19.6581 -19.6581 -6.3012 -6.3012 -5.8650 -5.8650 -5.0835 -5.0835 -5.0596 -5.0596 -0.4327 -0.4327 -0.1877 -0.1877 0.4959 0.4959 0.5266 0.5266 1.5721 1.5721 2.3018 2.3018 2.4438 2.4438 2.5942 2.5942 2.8937 2.8937 3.0459 3.0459 3.3893 3.3893 3.4851 3.4851 5.7351 5.7351 6.1195 6.1195 6.3542 6.3542 6.8702 6.8702 7.5776 7.5776 7.8023 7.8023 7.8360 7.8360 8.4051 8.4052 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 = 0.2500-0.0951-0.5114 ( 16917 PWs) bands (ev): -48.1876 -48.1876 -48.1870 -48.1870 -48.1869 -48.1869 -48.1865 -48.1865 -47.8014 -47.8014 -47.7983 -47.7983 -20.2445 -20.2445 -20.2429 -20.2429 -20.2403 -20.2403 -20.2367 -20.2367 -20.0812 -20.0812 -20.0789 -20.0789 -20.0748 -20.0748 -20.0719 -20.0719 -20.0435 -20.0435 -20.0408 -20.0408 -20.0368 -20.0368 -20.0336 -20.0336 -19.8724 -19.8724 -19.8576 -19.8576 -19.7109 -19.7109 -19.6923 -19.6923 -19.6597 -19.6597 -19.6581 -19.6581 -6.3596 -6.3596 -5.8622 -5.8622 -5.0383 -5.0383 -5.0238 -5.0238 -0.4047 -0.4047 -0.2272 -0.2272 0.5927 0.5927 0.7417 0.7417 1.5869 1.5869 1.9721 1.9721 2.2385 2.2385 2.6788 2.6788 2.7305 2.7305 2.8779 2.8779 3.3961 3.3961 3.5345 3.5345 5.8362 5.8362 6.0472 6.0472 6.4975 6.4975 7.0415 7.0415 7.2562 7.2562 7.7854 7.7854 8.0803 8.0803 8.4327 8.4327 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 = 0.2500-0.0951-0.1570 ( 16913 PWs) bands (ev): -48.1882 -48.1882 -48.1872 -48.1872 -48.1866 -48.1866 -48.1861 -48.1861 -47.8040 -47.8040 -47.7958 -47.7958 -20.2458 -20.2458 -20.2432 -20.2432 -20.2418 -20.2418 -20.2334 -20.2334 -20.0832 -20.0832 -20.0783 -20.0783 -20.0747 -20.0747 -20.0691 -20.0691 -20.0464 -20.0464 -20.0395 -20.0395 -20.0390 -20.0390 -20.0311 -20.0311 -19.8892 -19.8892 -19.8501 -19.8501 -19.7229 -19.7229 -19.6822 -19.6822 -19.6546 -19.6546 -19.6513 -19.6513 -6.6919 -6.6919 -5.4022 -5.4022 -5.0486 -5.0486 -5.0038 -5.0038 -0.6786 -0.6786 -0.2992 -0.2992 0.8931 0.8931 1.0424 1.0424 1.2135 1.2135 1.7820 1.7820 2.3994 2.3994 2.5382 2.5382 2.7860 2.7860 3.1832 3.1832 3.2845 3.2845 3.3177 3.3177 5.7322 5.7322 5.8578 5.8578 6.1025 6.1025 7.0746 7.0746 7.4963 7.4963 7.9049 7.9049 8.1038 8.1039 8.1601 8.1601 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 0.1724 0.4430 ( 16895 PWs) bands (ev): -48.1879 -48.1879 -48.1872 -48.1872 -48.1866 -48.1866 -48.1862 -48.1862 -47.8034 -47.8034 -47.7963 -47.7963 -20.2452 -20.2452 -20.2430 -20.2430 -20.2408 -20.2408 -20.2351 -20.2351 -20.0824 -20.0824 -20.0783 -20.0783 -20.0748 -20.0748 -20.0700 -20.0700 -20.0449 -20.0449 -20.0397 -20.0397 -20.0387 -20.0387 -20.0324 -20.0324 -19.8855 -19.8855 -19.8514 -19.8514 -19.7208 -19.7208 -19.6834 -19.6834 -19.6554 -19.6554 -19.6542 -19.6542 -6.5803 -6.5803 -5.5094 -5.5094 -5.0918 -5.0918 -5.0437 -5.0437 -0.6160 -0.6160 -0.1379 -0.1379 0.7622 0.7622 0.9305 0.9305 1.0993 1.0993 2.0833 2.0833 2.3536 2.3536 2.6139 2.6139 2.7877 2.7877 3.1502 3.1502 3.2305 3.2305 3.3579 3.3579 5.6865 5.6865 6.2971 6.2971 6.3935 6.3935 6.7131 6.7131 7.5155 7.5155 7.8923 7.8923 8.0944 8.0944 8.2721 8.2721 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 0.1724 0.7975 ( 16893 PWs) bands (ev): -48.1872 -48.1872 -48.1871 -48.1871 -48.1869 -48.1869 -48.1868 -48.1868 -47.8007 -47.8007 -47.7991 -47.7991 -20.2422 -20.2422 -20.2413 -20.2413 -20.2409 -20.2409 -20.2398 -20.2398 -20.0799 -20.0799 -20.0782 -20.0782 -20.0752 -20.0752 -20.0734 -20.0734 -20.0415 -20.0415 -20.0402 -20.0402 -20.0374 -20.0374 -20.0357 -20.0357 -19.8681 -19.8681 -19.8606 -19.8606 -19.7064 -19.7064 -19.6969 -19.6969 -19.6599 -19.6599 -19.6590 -19.6590 -6.1988 -6.1988 -5.9714 -5.9714 -5.0800 -5.0800 -5.0664 -5.0664 -0.3994 -0.3994 -0.2593 -0.2593 0.4108 0.4108 0.4261 0.4261 1.8172 1.8172 2.1890 2.1890 2.6191 2.6191 2.7196 2.7196 2.8671 2.8671 3.0134 3.0134 3.4493 3.4493 3.4815 3.4815 5.7794 5.7794 5.9947 5.9947 6.4968 6.4968 6.6156 6.6156 7.5369 7.5369 7.7768 7.7768 7.9341 7.9341 8.2475 8.2475 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 0.1724 1.1519 ( 16895 PWs) bands (ev): -48.1876 -48.1876 -48.1872 -48.1872 -48.1868 -48.1868 -48.1865 -48.1865 -47.8022 -47.8022 -47.7976 -47.7976 -20.2440 -20.2440 -20.2421 -20.2421 -20.2407 -20.2407 -20.2373 -20.2373 -20.0813 -20.0813 -20.0775 -20.0775 -20.0759 -20.0759 -20.0716 -20.0716 -20.0431 -20.0431 -20.0394 -20.0394 -20.0386 -20.0386 -20.0340 -20.0340 -19.8768 -19.8768 -19.8551 -19.8551 -19.7147 -19.7147 -19.6884 -19.6884 -19.6587 -19.6587 -19.6572 -19.6572 -6.4062 -6.4062 -5.7361 -5.7361 -5.0877 -5.0877 -5.0550 -5.0550 -0.5150 -0.5150 -0.1541 -0.1541 0.5423 0.5423 0.6105 0.6105 1.3981 1.3981 2.3097 2.3097 2.4391 2.4391 2.7115 2.7115 2.8239 2.8239 3.1423 3.1423 3.3217 3.3217 3.3569 3.3569 5.6910 5.6910 6.3687 6.3687 6.4382 6.4382 6.7558 6.7558 7.4367 7.4367 7.6658 7.6658 7.9934 7.9934 8.3759 8.3760 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 0.1724-0.2658 ( 16885 PWs) bands (ev): -48.1882 -48.1882 -48.1873 -48.1873 -48.1865 -48.1865 -48.1861 -48.1861 -47.8044 -47.8044 -47.7954 -47.7954 -20.2459 -20.2459 -20.2438 -20.2438 -20.2411 -20.2411 -20.2333 -20.2333 -20.0833 -20.0833 -20.0786 -20.0786 -20.0740 -20.0740 -20.0688 -20.0688 -20.0465 -20.0465 -20.0402 -20.0402 -20.0385 -20.0385 -20.0311 -20.0311 -19.8924 -19.8924 -19.8493 -19.8493 -19.7245 -19.7245 -19.6816 -19.6816 -19.6539 -19.6539 -19.6485 -19.6485 -6.7068 -6.7068 -5.3199 -5.3199 -5.1028 -5.1028 -5.0235 -5.0235 -0.7382 -0.7382 -0.1869 -0.1869 0.8192 0.8192 1.2022 1.2022 1.3222 1.3222 1.7940 1.7940 2.3255 2.3255 2.3890 2.3890 2.6187 2.6187 3.1867 3.1867 3.2669 3.2669 3.4245 3.4245 5.8272 5.8272 5.9733 5.9733 6.1721 6.1721 6.6404 6.6404 7.3280 7.3280 7.8391 7.8391 7.9137 7.9137 8.2381 8.2381 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 0.1724 0.0886 ( 16885 PWs) bands (ev): -48.1883 -48.1883 -48.1873 -48.1873 -48.1864 -48.1864 -48.1860 -48.1860 -47.8048 -47.8048 -47.7949 -47.7949 -20.2461 -20.2461 -20.2443 -20.2443 -20.2413 -20.2413 -20.2324 -20.2324 -20.0838 -20.0838 -20.0784 -20.0784 -20.0738 -20.0738 -20.0681 -20.0681 -20.0475 -20.0475 -20.0404 -20.0404 -20.0386 -20.0386 -20.0303 -20.0303 -19.8963 -19.8963 -19.8483 -19.8483 -19.7263 -19.7263 -19.6813 -19.6813 -19.6531 -19.6531 -19.6448 -19.6448 -6.7734 -6.7734 -5.2082 -5.2082 -5.1132 -5.1132 -5.0062 -5.0062 -0.8400 -0.8400 -0.2326 -0.2326 0.7974 0.7974 1.5341 1.5341 1.6259 1.6259 1.7205 1.7205 2.0273 2.0273 2.1046 2.1046 2.6006 2.6006 3.2025 3.2025 3.3967 3.3967 3.4782 3.4782 5.6604 5.6604 6.0279 6.0279 6.1682 6.1682 6.6184 6.6184 6.6824 6.6824 7.5934 7.5934 7.6992 7.6992 8.5091 8.5091 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 = 0.2500-0.6301-0.2937 ( 16890 PWs) bands (ev): -48.1873 -48.1873 -48.1873 -48.1873 -48.1868 -48.1868 -48.1867 -48.1867 -47.7999 -47.7999 -47.7999 -47.7999 -20.2431 -20.2431 -20.2431 -20.2431 -20.2390 -20.2390 -20.2389 -20.2389 -20.0797 -20.0797 -20.0797 -20.0797 -20.0737 -20.0737 -20.0737 -20.0737 -20.0417 -20.0417 -20.0416 -20.0416 -20.0356 -20.0356 -20.0355 -20.0355 -19.8642 -19.8642 -19.8641 -19.8641 -19.7017 -19.7017 -19.7017 -19.7017 -19.6596 -19.6596 -19.6596 -19.6596 -6.1221 -6.1221 -6.0945 -6.0945 -5.0643 -5.0643 -5.0347 -5.0347 -0.3035 -0.3035 -0.2862 -0.2862 0.5116 0.5116 0.5695 0.5695 1.7600 1.7600 2.0028 2.0028 2.4778 2.4778 2.6067 2.6067 2.7059 2.7059 2.9331 2.9331 3.4319 3.4319 3.6004 3.6004 5.8394 5.8394 5.9812 5.9812 6.3661 6.3661 6.9375 6.9375 7.4534 7.4534 7.9561 7.9561 8.0929 8.0929 8.3306 8.3306 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 = 0.2500-0.6301 0.0607 ( 16899 PWs) bands (ev): -48.1876 -48.1876 -48.1874 -48.1874 -48.1866 -48.1866 -48.1865 -48.1865 -47.8028 -47.8028 -47.7969 -47.7969 -20.2440 -20.2440 -20.2433 -20.2433 -20.2390 -20.2390 -20.2377 -20.2377 -20.0816 -20.0816 -20.0780 -20.0780 -20.0753 -20.0753 -20.0711 -20.0711 -20.0431 -20.0431 -20.0402 -20.0402 -20.0382 -20.0382 -20.0340 -20.0340 -19.8812 -19.8812 -19.8530 -19.8530 -19.7180 -19.7180 -19.6854 -19.6854 -19.6569 -19.6569 -19.6562 -19.6562 -6.4838 -6.4838 -5.6116 -5.6116 -5.1037 -5.1037 -5.0622 -5.0622 -0.6003 -0.6003 -0.1274 -0.1274 0.6170 0.6170 0.6685 0.6685 1.2224 1.2224 2.1712 2.1712 2.6938 2.6938 2.7840 2.7840 2.8537 2.8537 3.0699 3.0699 3.1606 3.1606 3.3667 3.3667 5.7988 5.7988 6.4657 6.4657 6.6506 6.6506 6.9455 6.9455 7.3520 7.3520 7.5374 7.5374 7.6703 7.6703 8.1080 8.1080 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 = 0.2500-0.6301 0.4151 ( 16873 PWs) bands (ev): -48.1880 -48.1880 -48.1876 -48.1876 -48.1863 -48.1863 -48.1861 -48.1861 -47.8047 -47.8047 -47.7951 -47.7951 -20.2457 -20.2457 -20.2447 -20.2447 -20.2387 -20.2387 -20.2348 -20.2348 -20.0827 -20.0827 -20.0800 -20.0800 -20.0722 -20.0722 -20.0693 -20.0693 -20.0455 -20.0455 -20.0421 -20.0421 -20.0367 -20.0367 -20.0326 -20.0326 -19.8948 -19.8948 -19.8487 -19.8487 -19.7256 -19.7256 -19.6814 -19.6814 -19.6534 -19.6534 -19.6463 -19.6463 -6.6937 -6.6937 -5.2582 -5.2582 -5.1342 -5.1342 -5.0850 -5.0850 -0.7741 -0.7741 0.0080 0.0080 0.6536 0.6536 1.2758 1.2758 1.3415 1.3415 1.9896 1.9896 2.0870 2.0870 2.2671 2.2671 2.5232 2.5232 3.0449 3.0449 3.1969 3.1969 3.6416 3.6416 6.1038 6.1038 6.3284 6.3284 6.7111 6.7111 6.8278 6.8278 7.2026 7.2026 7.5717 7.5717 7.8810 7.8810 8.0640 8.0641 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 = 0.2500-0.6301-1.0026 ( 16872 PWs) bands (ev): -48.1882 -48.1882 -48.1873 -48.1873 -48.1864 -48.1864 -48.1860 -48.1860 -47.8047 -47.8047 -47.7951 -47.7951 -20.2460 -20.2460 -20.2442 -20.2442 -20.2409 -20.2409 -20.2329 -20.2329 -20.0835 -20.0835 -20.0787 -20.0787 -20.0736 -20.0736 -20.0684 -20.0684 -20.0469 -20.0469 -20.0405 -20.0405 -20.0384 -20.0384 -20.0309 -20.0309 -19.8948 -19.8948 -19.8487 -19.8487 -19.7256 -19.7256 -19.6814 -19.6814 -19.6534 -19.6534 -19.6463 -19.6463 -6.7188 -6.7188 -5.2573 -5.2573 -5.1503 -5.1503 -5.0319 -5.0319 -0.8000 -0.8000 -0.0763 -0.0763 0.8205 0.8205 1.4158 1.4158 1.4931 1.4931 1.7792 1.7792 2.1943 2.1943 2.2659 2.2659 2.3804 2.3804 3.1072 3.1072 3.2596 3.2596 3.5151 3.5151 5.7705 5.7705 6.1491 6.1491 6.3313 6.3313 6.6636 6.6636 6.7667 6.7667 7.4826 7.4826 7.7557 7.7557 8.0157 8.0157 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 = 0.2500-0.6301-0.6481 ( 16889 PWs) bands (ev): -48.1879 -48.1879 -48.1870 -48.1870 -48.1868 -48.1868 -48.1863 -48.1863 -47.8028 -47.8028 -47.7969 -47.7969 -20.2453 -20.2453 -20.2425 -20.2425 -20.2417 -20.2417 -20.2347 -20.2347 -20.0823 -20.0823 -20.0783 -20.0783 -20.0751 -20.0751 -20.0703 -20.0703 -20.0450 -20.0450 -20.0401 -20.0401 -20.0379 -20.0379 -20.0321 -20.0321 -19.8812 -19.8812 -19.8530 -19.8530 -19.7180 -19.7180 -19.6854 -19.6854 -19.6569 -19.6569 -19.6562 -19.6562 -6.5092 -6.5092 -5.6454 -5.6454 -5.1103 -5.1103 -5.0023 -5.0023 -0.4498 -0.4498 -0.1329 -0.1329 0.8473 0.8473 0.9089 0.9089 1.1841 1.1841 1.8814 1.8814 2.2556 2.2556 2.6391 2.6391 2.8337 2.8337 2.9939 2.9939 3.2807 3.2807 3.3523 3.3523 5.2764 5.2764 6.4183 6.4183 6.6454 6.6454 6.7124 6.7124 7.3299 7.3299 7.8283 7.8283 7.9287 7.9287 8.0282 8.0282 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 = 0.2500-0.3626-0.0481 ( 16877 PWs) bands (ev): -48.1879 -48.1879 -48.1872 -48.1872 -48.1866 -48.1866 -48.1862 -48.1862 -47.8034 -47.8034 -47.7963 -47.7963 -20.2452 -20.2452 -20.2430 -20.2430 -20.2408 -20.2408 -20.2350 -20.2350 -20.0824 -20.0824 -20.0783 -20.0783 -20.0748 -20.0748 -20.0700 -20.0700 -20.0449 -20.0449 -20.0397 -20.0397 -20.0386 -20.0386 -20.0324 -20.0324 -19.8854 -19.8854 -19.8514 -19.8514 -19.7207 -19.7207 -19.6833 -19.6833 -19.6553 -19.6553 -19.6542 -19.6542 -6.6043 -6.6043 -5.4994 -5.4994 -5.0537 -5.0537 -5.0392 -5.0392 -0.6412 -0.6412 -0.2427 -0.2427 0.8075 0.8075 0.9126 0.9126 1.0621 1.0621 2.0902 2.0902 2.4198 2.4198 2.5989 2.5989 2.8058 2.8058 3.2254 3.2254 3.2690 3.2690 3.2834 3.2834 5.7025 5.7025 6.1689 6.1689 6.7101 6.7101 6.9610 6.9610 7.3681 7.3681 7.6999 7.6999 7.8398 7.8398 8.3184 8.3184 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 = 0.2500-0.3626 0.3063 ( 16861 PWs) bands (ev): -48.1879 -48.1879 -48.1877 -48.1877 -48.1862 -48.1862 -48.1861 -48.1861 -47.8048 -47.8048 -47.7949 -47.7949 -20.2455 -20.2455 -20.2452 -20.2452 -20.2373 -20.2373 -20.2358 -20.2358 -20.0821 -20.0821 -20.0810 -20.0810 -20.0711 -20.0711 -20.0697 -20.0697 -20.0446 -20.0446 -20.0435 -20.0435 -20.0352 -20.0352 -20.0337 -20.0337 -19.8962 -19.8962 -19.8483 -19.8483 -19.7262 -19.7262 -19.6813 -19.6813 -19.6531 -19.6531 -19.6448 -19.6448 -6.7208 -6.7208 -5.2177 -5.2177 -5.1232 -5.1232 -5.0792 -5.0792 -0.7791 -0.7791 -0.0458 -0.0458 0.5080 0.5080 1.4288 1.4288 1.4919 1.4919 1.8426 1.8426 1.9368 1.9368 2.1223 2.1223 2.6960 2.6960 3.0045 3.0045 3.2797 3.2797 3.6856 3.6856 6.0534 6.0534 6.4561 6.4561 7.0109 7.0109 7.0497 7.0497 7.5481 7.5481 7.7060 7.7060 7.7285 7.7285 8.0662 8.0662 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 0.0000 0.0000 0.0000 0.0000 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 = 0.2500-0.3626 0.6607 ( 16880 PWs) bands (ev): -48.1880 -48.1880 -48.1875 -48.1875 -48.1864 -48.1864 -48.1862 -48.1862 -47.8044 -47.8044 -47.7954 -47.7954 -20.2455 -20.2455 -20.2444 -20.2444 -20.2389 -20.2389 -20.2351 -20.2351 -20.0826 -20.0826 -20.0797 -20.0797 -20.0728 -20.0728 -20.0695 -20.0695 -20.0451 -20.0451 -20.0416 -20.0416 -20.0371 -20.0371 -20.0327 -20.0327 -19.8924 -19.8924 -19.8493 -19.8493 -19.7245 -19.7245 -19.6817 -19.6817 -19.6539 -19.6539 -19.6485 -19.6485 -6.6545 -6.6545 -5.3251 -5.3251 -5.1210 -5.1210 -5.0990 -5.0990 -0.7284 -0.7284 0.0300 0.0300 0.6784 0.6784 1.1127 1.1127 1.2301 1.2301 1.9599 1.9599 2.3226 2.3226 2.4229 2.4229 2.6241 2.6241 2.9890 2.9890 3.1213 3.1213 3.5776 3.5776 6.0665 6.0665 6.2976 6.2976 6.6450 6.6450 7.2243 7.2243 7.2307 7.2307 7.4598 7.4598 7.5799 7.5799 7.9900 7.9900 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 = 0.2500-0.3626-0.7570 ( 16886 PWs) bands (ev): -48.1878 -48.1878 -48.1870 -48.1870 -48.1869 -48.1869 -48.1864 -48.1864 -47.8022 -47.8022 -47.7976 -47.7976 -20.2448 -20.2448 -20.2424 -20.2424 -20.2411 -20.2411 -20.2358 -20.2358 -20.0817 -20.0817 -20.0783 -20.0783 -20.0751 -20.0751 -20.0711 -20.0711 -20.0441 -20.0441 -20.0403 -20.0403 -20.0374 -20.0374 -20.0330 -20.0330 -19.8768 -19.8768 -19.8551 -19.8551 -19.7147 -19.7147 -19.6884 -19.6884 -19.6587 -19.6587 -19.6571 -19.6571 -6.4079 -6.4079 -5.7697 -5.7697 -5.1069 -5.1069 -5.0142 -5.0142 -0.3744 -0.3744 -0.1263 -0.1263 0.6571 0.6571 0.8060 0.8060 1.2726 1.2726 2.0226 2.0226 2.3677 2.3677 2.5980 2.5980 2.7864 2.7864 2.9321 2.9321 3.3684 3.3684 3.4208 3.4208 5.3445 5.3445 6.3135 6.3135 6.6476 6.6476 6.9712 6.9712 7.5056 7.5056 7.5934 7.5934 7.8557 7.8558 8.3060 8.3060 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 = 0.2500-0.3626-0.4026 ( 16887 PWs) bands (ev): -48.1875 -48.1875 -48.1872 -48.1872 -48.1867 -48.1867 -48.1865 -48.1865 -47.8007 -47.8007 -47.7991 -47.7991 -20.2443 -20.2443 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2.3255 2.3255 2.3802 2.3802 3.1345 3.1345 3.2583 3.2583 3.7028 3.7028 6.0917 6.0917 6.7004 6.7004 6.9270 6.9270 7.0295 7.0295 7.0763 7.0763 7.7570 7.7570 7.8519 7.8519 7.9931 7.9931 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 0.1902-0.0405 ( 16885 PWs) bands (ev): -48.1880 -48.1880 -48.1874 -48.1874 -48.1865 -48.1865 -48.1862 -48.1862 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0.7402 1.4961 1.4961 2.0283 2.0283 2.1283 2.1283 2.6211 2.6211 2.7815 2.7815 2.8255 2.8255 3.4662 3.4662 3.4946 3.4946 5.5972 5.5972 6.1673 6.1673 6.7172 6.7172 6.8252 6.8252 7.4773 7.4773 7.7361 7.7361 7.9903 7.9903 8.4708 8.4708 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 0.4577-0.1493 ( 16886 PWs) bands (ev): -48.1876 -48.1876 -48.1876 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-0.3793 -0.3793 -0.2715 -0.2715 0.4929 0.4929 0.5496 0.5496 1.8120 1.8120 1.9493 1.9493 2.5864 2.5864 2.6480 2.6480 2.7326 2.7326 3.0111 3.0111 3.4085 3.4085 3.5536 3.5536 5.8223 5.8223 6.0410 6.0410 6.3656 6.3656 6.9162 6.9162 7.3718 7.3718 7.7687 7.7687 8.0179 8.0179 8.3771 8.3771 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 0.4577 0.5595 ( 16883 PWs) bands (ev): -48.1878 -48.1878 -48.1870 -48.1870 -48.1869 -48.1869 -48.1864 -48.1864 -47.8022 -47.8022 -47.7976 -47.7976 -20.2449 -20.2449 -20.2427 -20.2427 -20.2410 -20.2410 -20.2356 -20.2356 -20.0818 -20.0818 -20.0785 -20.0785 -20.0750 -20.0750 -20.0710 -20.0710 -20.0442 -20.0442 -20.0405 -20.0405 -20.0372 -20.0372 -20.0328 -20.0328 -19.8768 -19.8768 -19.8551 -19.8551 -19.7147 -19.7147 -19.6884 -19.6884 -19.6587 -19.6587 -19.6571 -19.6571 -6.4210 -6.4210 -5.7684 -5.7684 -5.0943 -5.0943 -5.0073 -5.0073 -0.3753 -0.3753 -0.1494 -0.1494 0.7221 0.7221 0.8103 0.8103 1.2841 1.2841 1.9716 1.9716 2.2659 2.2659 2.6702 2.6702 2.7693 2.7693 2.8921 2.8921 3.3932 3.3932 3.4209 3.4209 5.3394 5.3394 6.4647 6.4647 6.5601 6.5601 6.8279 6.8279 7.2784 7.2784 7.9394 7.9394 8.0194 8.0194 8.3252 8.3252 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 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-5.3263 -5.3263 -5.1473 -5.1473 -5.0170 -5.0170 -0.7352 -0.7352 -0.0986 -0.0986 0.8895 0.8895 1.3020 1.3020 1.3296 1.3296 1.7641 1.7641 2.2530 2.2530 2.3586 2.3586 2.5998 2.5998 3.1408 3.1408 3.2066 3.2066 3.4070 3.4070 5.5391 5.5391 6.2347 6.2347 6.3532 6.3532 6.6132 6.6132 6.9966 6.9966 7.4064 7.4064 7.8148 7.8148 8.0657 8.0657 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 0.4577-0.5037 ( 16871 PWs) bands (ev): -48.1881 -48.1881 -48.1875 -48.1875 -48.1863 -48.1863 -48.1861 -48.1861 -47.8048 -47.8048 -47.7949 -47.7949 -20.2459 -20.2459 -20.2448 -20.2448 -20.2392 -20.2392 -20.2340 -20.2340 -20.0830 -20.0830 -20.0798 -20.0798 -20.0722 -20.0722 -20.0689 -20.0689 -20.0461 -20.0461 -20.0419 -20.0419 -20.0370 -20.0370 -20.0320 -20.0320 -19.8963 -19.8963 -19.8483 -19.8483 -19.7263 -19.7263 -19.6813 -19.6813 -19.6531 -19.6531 -19.6448 -19.6448 -6.7197 -6.7197 -5.2190 -5.2190 -5.1364 -5.1364 -5.0792 -5.0792 -0.8116 -0.8116 -0.0019 -0.0019 0.6543 0.6543 1.4873 1.4873 1.5635 1.5635 1.8536 1.8536 1.9364 1.9364 2.1361 2.1361 2.4368 2.4368 3.0564 3.0564 3.2605 3.2605 3.6533 3.6533 6.0518 6.0518 6.3063 6.3063 6.6552 6.6552 6.7760 6.7760 6.8676 6.8676 7.6084 7.6084 7.8739 7.8739 8.1443 8.1443 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 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-19.6596 -19.6596 -19.6596 -19.6596 -6.0869 -6.0869 -6.0869 -6.0869 -5.0733 -5.0733 -5.0733 -5.0733 -0.3489 -0.3489 -0.3489 -0.3489 0.4440 0.4440 0.4440 0.4440 1.9667 1.9667 1.9668 1.9668 2.5849 2.5849 2.5849 2.5849 3.0763 3.0763 3.0763 3.0763 3.4921 3.4921 3.4921 3.4921 5.7764 5.7764 5.7764 5.7764 6.7459 6.7459 6.7459 6.7459 7.3676 7.3676 7.3676 7.3676 8.2544 8.2544 8.2544 8.2544 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 =-0.5000-0.3448-0.5316 ( 16893 PWs) bands (ev): -48.1878 -48.1878 -48.1872 -48.1872 -48.1867 -48.1867 -48.1864 -48.1864 -47.8028 -47.8028 -47.7969 -47.7969 -20.2447 -20.2447 -20.2426 -20.2426 -20.2407 -20.2407 -20.2361 -20.2361 -20.0819 -20.0819 -20.0779 -20.0779 -20.0753 -20.0753 -20.0707 -20.0707 -20.0440 -20.0440 -20.0394 -20.0394 -20.0388 -20.0388 -20.0333 -20.0333 -19.8813 -19.8813 -19.8531 -19.8531 -19.7180 -19.7180 -19.6854 -19.6854 -19.6569 -19.6569 -19.6562 -19.6562 -6.4779 -6.4779 -5.6306 -5.6306 -5.1078 -5.1078 -5.0622 -5.0622 -0.5218 -0.5218 -0.0757 -0.0757 0.6275 0.6275 0.7404 0.7404 1.2737 1.2737 2.1251 2.1251 2.4459 2.4459 2.6165 2.6165 2.8571 2.8571 3.1159 3.1159 3.2646 3.2646 3.3088 3.3088 5.6782 5.6782 6.2599 6.2599 6.5016 6.5016 7.1266 7.1266 7.3708 7.3708 7.5267 7.5267 7.9825 7.9825 8.1679 8.1680 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 =-0.5000-0.3448-0.1772 ( 16910 PWs) bands (ev): -48.1883 -48.1883 -48.1873 -48.1873 -48.1864 -48.1864 -48.1860 -48.1860 -47.8047 -47.8047 -47.7951 -47.7951 -20.2460 -20.2460 -20.2441 -20.2441 -20.2412 -20.2412 -20.2327 -20.2327 -20.0836 -20.0836 -20.0786 -20.0786 -20.0738 -20.0738 -20.0684 -20.0684 -20.0471 -20.0471 -20.0403 -20.0403 -20.0387 -20.0387 -20.0307 -20.0307 -19.8949 -19.8949 -19.8487 -19.8487 -19.7257 -19.7257 -19.6814 -19.6814 -19.6535 -19.6535 -19.6463 -19.6463 -6.7135 -6.7135 -5.2592 -5.2592 -5.1739 -5.1739 -5.0218 -5.0218 -0.8079 -0.8079 -0.0431 -0.0431 0.8929 0.8929 1.4795 1.4795 1.4912 1.4912 1.7871 1.7871 2.1396 2.1396 2.2317 2.2317 2.3756 2.3756 3.0768 3.0768 3.2477 3.2477 3.5004 3.5004 5.5932 5.5932 6.1202 6.1202 6.5664 6.5664 6.6814 6.6814 6.7715 6.7715 7.1234 7.1234 7.4338 7.4338 8.3163 8.3165 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 4.1025 ev ! total energy = -650.65847106 Ry Harris-Foulkes estimate = -650.65847106 Ry estimated scf accuracy < 6.5E-09 Ry The total energy is the sum of the following terms: one-electron contribution = -508.02520215 Ry hartree contribution = 275.25953122 Ry xc contribution = -111.75787767 Ry ewald contribution = -306.13492246 Ry smearing contrib. (-TS) = -0.00000000 Ry convergence has been achieved in 9 iterations Writing output data file Na3AlP2.save init_run : 11.96s CPU 12.18s WALL ( 1 calls) electrons : 314.00s CPU 320.81s WALL ( 1 calls) Called by init_run: wfcinit : 11.19s CPU 11.28s WALL ( 1 calls) potinit : 0.14s CPU 0.14s WALL ( 1 calls) Called by electrons: c_bands : 266.98s CPU 272.10s WALL ( 9 calls) sum_band : 44.95s CPU 45.78s WALL ( 9 calls) v_of_rho : 0.17s CPU 0.17s WALL ( 10 calls) v_h : 0.01s CPU 0.01s WALL ( 10 calls) v_xc : 0.16s CPU 0.16s WALL ( 10 calls) newd : 1.84s CPU 2.75s WALL ( 10 calls) mix_rho : 0.12s CPU 0.12s WALL ( 9 calls) Called by c_bands: init_us_2 : 1.08s CPU 1.13s WALL ( 798 calls) cegterg : 251.79s CPU 256.51s WALL ( 378 calls) Called by sum_band: sum_band:bec : 2.91s CPU 2.90s WALL ( 378 calls) addusdens : 1.31s CPU 1.99s WALL ( 9 calls) Called by *egterg: h_psi : 200.86s CPU 201.94s WALL ( 1759 calls) s_psi : 12.49s CPU 12.42s WALL ( 1759 calls) g_psi : 0.31s CPU 0.33s WALL ( 1339 calls) cdiaghg : 24.00s CPU 24.26s WALL ( 1717 calls) cegterg:over : 8.60s CPU 8.58s WALL ( 1339 calls) cegterg:upda : 7.49s CPU 7.45s WALL ( 1339 calls) cegterg:last : 2.84s CPU 2.84s WALL ( 378 calls) cdiaghg:chol : 1.44s CPU 1.43s WALL ( 1717 calls) cdiaghg:inve : 1.05s CPU 1.06s WALL ( 1717 calls) cdiaghg:para : 1.86s CPU 1.84s WALL ( 3434 calls) Called by h_psi: h_psi:vloc : 178.62s CPU 179.43s WALL ( 1759 calls) h_psi:vnl : 21.70s CPU 21.83s WALL ( 1759 calls) add_vuspsi : 11.08s CPU 11.12s WALL ( 1759 calls) General routines calbec : 14.43s CPU 14.54s WALL ( 2137 calls) fft : 0.34s CPU 0.34s WALL ( 294 calls) ffts : 0.07s CPU 0.06s WALL ( 76 calls) fftw : 199.11s CPU 200.10s WALL ( 455712 calls) interpolate : 0.16s CPU 0.16s WALL ( 76 calls) Parallel routines fft_scatter : 54.12s CPU 54.28s WALL ( 456082 calls) PWSCF : 5m37.20s CPU 5m48.93s WALL This run was terminated on: 19:21: 8 27Jan2017 =------------------------------------------------------------------------------= JOB DONE. =------------------------------------------------------------------------------=