Program PWSCF v.5.3.0 (svn rev. 11974) starts on 1Feb2017 at 5:31:22 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 72 processors R & G space division: proc/nbgrp/npool/nimage = 72 Waiting for input... Reading input from standard input Current dimensions of program PWSCF are: Max number of different atomic species (ntypx) = 10 Max number of k-points (npk) = 40000 Max angular momentum in pseudopotentials (lmaxx) = 3 file In.rel-pbe-dn-rrkjus_psl.1.0.0.UPF: wavefunction(s) 5S 4D 4D renormalized file Te.rel-pbe-n-rrkjus_psl.1.0.0.UPF: wavefunction(s) 5S 5P 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: 6* 6 procs) Parallelization info -------------------- sticks: dense smooth PW G-vecs: dense smooth PW Min 54 45 13 2325 1737 281 Max 55 46 14 2332 1764 286 Sum 3949 3253 973 167699 126039 20379 bravais-lattice index = 14 lattice parameter (alat) = 13.0798 a.u. unit-cell volume = 1702.1229 (a.u.)^3 number of atoms/cell = 8 number of atomic types = 3 number of electrons = 68.00 number of Kohn-Sham states= 82 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)= 13.079808 celldm(2)= 1.000000 celldm(3)= 1.000000 celldm(4)= -0.275806 celldm(5)= -0.275806 celldm(6)= -0.448388 crystal axes: (cart. coord. in units of alat) a(1) = ( 1.000000 0.000000 0.000000 ) a(2) = ( -0.448388 0.893839 0.000000 ) a(3) = ( -0.275806 -0.446920 0.850996 ) reciprocal axes: (cart. coord. in units 2 pi/alat) b(1) = ( 1.000000 0.501643 0.587547 ) b(2) = ( 0.000000 1.118770 0.587547 ) b(3) = ( 0.000000 0.000000 1.175094 ) PseudoPot. # 1 for In read from file: /users/gautes/Pseudo/In.rel-pbe-dn-rrkjus_psl.1.0.0.UPF MD5 check sum: 52ff8a85f9af3f41268f91f861ab85bf 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 1241 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 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. # 3 for Te read from file: /users/gautes/Pseudo/Te.rel-pbe-n-rrkjus_psl.1.0.0.UPF MD5 check sum: d7fe42880ce6991a805b4693d1f2335c Pseudo is Ultrasoft + core correction, Zval = 6.0 Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9656 Using radial grid of 1245 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 In 13.00 114.81800 In( 1.00) Na 9.00 22.98980 Na( 1.00) Te 6.00 127.60000 Te( 1.00) 2 Sym. Ops., with inversion, found (note: 2 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 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= 36 Fermi-Dirac smearing, width (Ry)= 0.0010 cart. coord. in units 2pi/alat k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0156250 k( 2) = ( 0.0000000 0.0000000 0.2937735), wk = 0.0312500 k( 3) = ( 0.0000000 0.0000000 -0.5875469), wk = 0.0156250 k( 4) = ( 0.0000000 0.2796924 0.1468867), wk = 0.0312500 k( 5) = ( 0.0000000 0.2796924 0.4406602), wk = 0.0312500 k( 6) = ( 0.0000000 -0.5593848 -0.2937735), wk = 0.0156250 k( 7) = ( 0.0000000 -0.5593848 -0.0000000), wk = 0.0312500 k( 8) = ( 0.2500000 0.1254107 0.1468867), wk = 0.0312500 k( 9) = ( 0.2500000 0.1254107 0.4406602), wk = 0.0312500 k( 10) = ( 0.2500000 0.4051031 0.2937735), wk = 0.0312500 k( 11) = ( 0.2500000 0.4051031 0.5875469), wk = 0.0312500 k( 12) = ( 0.2500000 0.4051031 0.0000000), wk = 0.0312500 k( 13) = ( 0.2500000 -0.4339741 -0.1468867), wk = 0.0312500 k( 14) = ( 0.2500000 -0.4339741 -0.7344336), wk = 0.0312500 k( 15) = ( 0.2500000 -0.1542817 0.0000000), wk = 0.0312500 k( 16) = ( 0.2500000 -0.1542817 0.2937735), wk = 0.0312500 k( 17) = ( 0.2500000 -0.1542817 -0.5875469), wk = 0.0312500 k( 18) = ( -0.5000000 -0.2508214 -0.2937735), wk = 0.0156250 k( 19) = ( -0.5000000 -0.2508214 -0.0000000), wk = 0.0312500 k( 20) = ( -0.5000000 0.0288710 -0.1468867), wk = 0.0312500 k( 21) = ( -0.5000000 0.0288710 -0.7344336), wk = 0.0312500 k( 22) = ( -0.5000000 -0.8102063 -0.5875469), wk = 0.0156250 k( 23) = ( -0.5000000 -0.8102063 -0.2937735), wk = 0.0312500 k( 24) = ( -0.5000000 -0.8102063 -1.1750938), wk = 0.0156250 k( 25) = ( 0.0000000 -0.2796924 0.1468867), wk = 0.0312500 k( 26) = ( 0.0000000 -0.2796924 0.4406602), wk = 0.0312500 k( 27) = ( 0.0000000 0.5593848 -0.2937735), wk = 0.0156250 k( 28) = ( -0.2500000 -0.1254107 0.1468867), wk = 0.0312500 k( 29) = ( -0.2500000 -0.1254107 0.4406602), wk = 0.0312500 k( 30) = ( -0.2500000 -0.4051031 0.2937735), wk = 0.0312500 k( 31) = ( -0.2500000 0.4339741 -0.1468867), wk = 0.0312500 k( 32) = ( -0.2500000 0.4339741 -0.7344336), wk = 0.0312500 k( 33) = ( -0.2500000 0.1542817 0.2937735), wk = 0.0312500 k( 34) = ( 0.5000000 0.2508214 -0.2937735), wk = 0.0156250 k( 35) = ( 0.5000000 -0.0288710 -0.1468867), wk = 0.0312500 k( 36) = ( 0.5000000 -0.0288710 -0.7344336), wk = 0.0312500 cryst. coord. k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0156250 k( 2) = ( 0.0000000 0.0000000 0.2500000), wk = 0.0312500 k( 3) = ( 0.0000000 0.0000000 -0.5000000), wk = 0.0156250 k( 4) = ( 0.0000000 0.2500000 0.0000000), wk = 0.0312500 k( 5) = ( 0.0000000 0.2500000 0.2500000), wk = 0.0312500 k( 6) = ( 0.0000000 -0.5000000 -0.0000000), wk = 0.0156250 k( 7) = ( 0.0000000 -0.5000000 0.2500000), wk = 0.0312500 k( 8) = ( 0.2500000 -0.0000000 0.0000000), wk = 0.0312500 k( 9) = ( 0.2500000 -0.0000000 0.2500000), wk = 0.0312500 k( 10) = ( 0.2500000 0.2500000 -0.0000000), wk = 0.0312500 k( 11) = ( 0.2500000 0.2500000 0.2500000), wk = 0.0312500 k( 12) = ( 0.2500000 0.2500000 -0.2500000), wk = 0.0312500 k( 13) = ( 0.2500000 -0.5000000 -0.0000000), wk = 0.0312500 k( 14) = ( 0.2500000 -0.5000000 -0.5000000), wk = 0.0312500 k( 15) = ( 0.2500000 -0.2500000 0.0000000), wk = 0.0312500 k( 16) = ( 0.2500000 -0.2500000 0.2500000), wk = 0.0312500 k( 17) = ( 0.2500000 -0.2500000 -0.5000000), wk = 0.0312500 k( 18) = ( -0.5000000 0.0000000 -0.0000000), wk = 0.0156250 k( 19) = ( -0.5000000 0.0000000 0.2500000), wk = 0.0312500 k( 20) = ( -0.5000000 0.2500000 -0.0000000), wk = 0.0312500 k( 21) = ( -0.5000000 0.2500000 -0.5000000), wk = 0.0312500 k( 22) = ( -0.5000000 -0.5000000 0.0000000), wk = 0.0156250 k( 23) = ( -0.5000000 -0.5000000 0.2500000), wk = 0.0312500 k( 24) = ( -0.5000000 -0.5000000 -0.5000000), wk = 0.0156250 k( 25) = ( 0.0000000 -0.2500000 0.2500000), wk = 0.0312500 k( 26) = ( 0.0000000 -0.2500000 0.5000000), wk = 0.0312500 k( 27) = ( 0.0000000 0.5000000 -0.5000000), wk = 0.0156250 k( 28) = ( -0.2500000 0.0000000 0.2500000), wk = 0.0312500 k( 29) = ( -0.2500000 0.0000000 0.5000000), wk = 0.0312500 k( 30) = ( -0.2500000 -0.2500000 0.5000000), wk = 0.0312500 k( 31) = ( -0.2500000 0.5000000 -0.2500000), wk = 0.0312500 k( 32) = ( -0.2500000 0.5000000 -0.7500000), wk = 0.0312500 k( 33) = ( -0.2500000 0.2500000 0.2500000), wk = 0.0312500 k( 34) = ( 0.5000000 -0.0000000 -0.5000000), wk = 0.0156250 k( 35) = ( 0.5000000 -0.2500000 -0.2500000), wk = 0.0312500 k( 36) = ( 0.5000000 -0.2500000 -0.7500000), wk = 0.0312500 Dense grid: 167699 G-vectors FFT dimensions: ( 75, 75, 75) Smooth grid: 126039 G-vectors FFT dimensions: ( 72, 72, 72) Largest allocated arrays est. size (Mb) dimensions Kohn-Sham Wavefunctions 0.57 Mb ( 458, 82) NL pseudopotentials 0.81 Mb ( 229, 232) Each V/rho on FFT grid 0.17 Mb ( 11250) Each G-vector array 0.02 Mb ( 2330) G-vector shells 0.01 Mb ( 1106) Largest temporary arrays est. size (Mb) dimensions Auxiliary wavefunctions 2.29 Mb ( 458, 328) Each subspace H/S matrix 0.04 Mb ( 54, 54) Each matrix 0.58 Mb ( 232, 2, 82) Arrays for rho mixing 1.37 Mb ( 11250, 8) Initial potential from superposition of free atoms starting charge 67.98068, renormalised to 68.00000 Starting wfc are 88 randomized atomic wfcs total cpu time spent up to now is 11.4 secs per-process dynamical memory: 68.8 Mb Self-consistent Calculation iteration # 1 ecut= 67.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.00E-02, avg # of iterations = 4.1 Threshold (ethr) on eigenvalues was too large: Diagonalizing with lowered threshold Davidson diagonalization with overlap ethr = 2.28E-04, avg # of iterations = 4.6 total cpu time spent up to now is 48.2 secs total energy = -589.47703853 Ry Harris-Foulkes estimate = -589.55719582 Ry estimated scf accuracy < 0.14039452 Ry iteration # 2 ecut= 67.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.06E-04, avg # of iterations = 3.7 total cpu time spent up to now is 67.1 secs total energy = -589.50234789 Ry Harris-Foulkes estimate = -589.53706816 Ry estimated scf accuracy < 0.05920489 Ry iteration # 3 ecut= 67.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 8.71E-05, avg # of iterations = 2.8 total cpu time spent up to now is 84.1 secs total energy = -589.51798902 Ry Harris-Foulkes estimate = -589.52046573 Ry estimated scf accuracy < 0.00518437 Ry iteration # 4 ecut= 67.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 7.62E-06, avg # of iterations = 5.6 total cpu time spent up to now is 104.2 secs total energy = -589.51924630 Ry Harris-Foulkes estimate = -589.51934451 Ry estimated scf accuracy < 0.00032023 Ry iteration # 5 ecut= 67.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 4.71E-07, avg # of iterations = 3.0 total cpu time spent up to now is 120.7 secs total energy = -589.51931202 Ry Harris-Foulkes estimate = -589.51931177 Ry estimated scf accuracy < 0.00000320 Ry iteration # 6 ecut= 67.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 4.71E-09, avg # of iterations = 4.2 total cpu time spent up to now is 143.1 secs total energy = -589.51931440 Ry Harris-Foulkes estimate = -589.51931438 Ry estimated scf accuracy < 0.00000029 Ry iteration # 7 ecut= 67.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 4.26E-10, avg # of iterations = 2.0 total cpu time spent up to now is 159.4 secs total energy = -589.51931446 Ry Harris-Foulkes estimate = -589.51931446 Ry estimated scf accuracy < 0.00000001 Ry iteration # 8 ecut= 67.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.88E-11, avg # of iterations = 3.0 total cpu time spent up to now is 177.0 secs End of self-consistent calculation k = 0.0000 0.0000 0.0000 ( 15705 PWs) bands (ev): -47.1371 -47.1371 -47.1363 -47.1363 -19.1736 -19.1736 -19.1665 -19.1665 -19.0022 -19.0022 -18.9880 -18.9880 -18.9874 -18.9874 -18.9849 -18.9849 -9.8002 -9.8002 -9.7699 -9.7699 -9.7595 -9.7595 -9.7542 -9.7542 -9.0254 -9.0254 -8.9427 -8.9427 -8.9315 -8.9315 -8.8736 -8.8736 -8.8727 -8.8727 -8.8668 -8.8668 -6.2916 -6.2916 -5.0075 -5.0075 -4.6458 -4.6458 -4.6386 -4.6386 0.1068 0.1068 0.6718 0.6718 1.2478 1.2478 1.9290 1.9290 1.9663 1.9663 2.0830 2.0830 2.3557 2.3557 3.3282 3.3282 4.1425 4.1425 4.8533 4.8533 4.9785 4.9785 5.0359 5.0359 6.4210 6.4210 7.6264 7.6264 8.0741 8.0741 8.1525 8.1525 9.5940 9.5940 9.6585 9.6585 10.4370 10.4370 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 0.0000 0.0000 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 0.2938 ( 15755 PWs) bands (ev): -47.1372 -47.1372 -47.1363 -47.1363 -19.1736 -19.1736 -19.1666 -19.1666 -19.0021 -19.0021 -18.9881 -18.9881 -18.9876 -18.9876 -18.9849 -18.9849 -9.7995 -9.7995 -9.7700 -9.7700 -9.7595 -9.7595 -9.7530 -9.7530 -9.0248 -9.0248 -8.9427 -8.9427 -8.9295 -8.9295 -8.8736 -8.8736 -8.8729 -8.8729 -8.8673 -8.8673 -6.1577 -6.1577 -5.0682 -5.0682 -4.8300 -4.8300 -4.6439 -4.6439 -0.1159 -0.1159 0.4353 0.4353 1.5247 1.5247 1.9151 1.9151 2.2654 2.2654 2.5730 2.5730 2.9520 2.9520 3.6570 3.6570 3.7313 3.7313 4.1330 4.1330 4.5834 4.5834 5.1835 5.1835 7.1589 7.1589 7.5527 7.5527 7.7690 7.7690 8.1089 8.1089 9.4197 9.4197 9.6815 9.6815 9.8864 9.8864 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 0.0000 0.0000 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 0.0000-0.5875 ( 15750 PWs) bands (ev): -47.1372 -47.1372 -47.1363 -47.1363 -19.1736 -19.1736 -19.1667 -19.1667 -19.0021 -19.0021 -18.9881 -18.9881 -18.9876 -18.9876 -18.9849 -18.9849 -9.7988 -9.7988 -9.7701 -9.7701 -9.7595 -9.7595 -9.7519 -9.7519 -9.0241 -9.0241 -8.9428 -8.9428 -8.9274 -8.9274 -8.8735 -8.8735 -8.8732 -8.8732 -8.8677 -8.8677 -5.9660 -5.9660 -5.1814 -5.1814 -5.0230 -5.0230 -4.6457 -4.6457 -0.2784 -0.2784 0.3301 0.3301 1.8103 1.8103 2.0839 2.0839 2.4194 2.4194 2.8152 2.8152 3.3483 3.3483 3.7317 3.7317 3.7932 3.7932 4.1113 4.1113 4.3080 4.3080 4.8705 4.8705 6.9504 6.9504 7.6142 7.6142 7.6600 7.6600 9.0041 9.0041 9.1162 9.1162 9.1598 9.1598 9.5965 9.5967 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 0.0000 0.0000 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 0.2797 0.1469 ( 15749 PWs) bands (ev): -47.1370 -47.1370 -47.1364 -47.1364 -19.1725 -19.1725 -19.1675 -19.1675 -19.0002 -19.0002 -18.9902 -18.9902 -18.9872 -18.9872 -18.9853 -18.9853 -9.7984 -9.7984 -9.7825 -9.7825 -9.7478 -9.7478 -9.7454 -9.7454 -9.0183 -9.0183 -8.9458 -8.9458 -8.9265 -8.9265 -8.8889 -8.8889 -8.8720 -8.8720 -8.8701 -8.8701 -6.0947 -6.0947 -5.1323 -5.1323 -4.7790 -4.7790 -4.7401 -4.7401 -0.1674 -0.1674 0.4637 0.4637 1.5279 1.5279 2.0502 2.0502 2.4486 2.4486 2.8878 2.8878 3.0393 3.0393 3.3581 3.3581 3.4746 3.4746 4.1736 4.1736 4.6430 4.6430 4.9630 4.9630 7.0950 7.0950 7.6177 7.6177 8.0721 8.0721 8.3751 8.3751 8.9805 8.9805 9.1598 9.1598 9.9432 9.9433 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 0.0000 0.0000 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 0.2797 0.4407 ( 15753 PWs) bands (ev): -47.1370 -47.1370 -47.1364 -47.1364 -19.1725 -19.1725 -19.1675 -19.1675 -19.0002 -19.0002 -18.9903 -18.9903 -18.9872 -18.9872 -18.9853 -18.9853 -9.7974 -9.7974 -9.7829 -9.7829 -9.7465 -9.7465 -9.7455 -9.7455 -9.0177 -9.0177 -8.9441 -8.9441 -8.9265 -8.9265 -8.8884 -8.8884 -8.8728 -8.8728 -8.8700 -8.8700 -5.8805 -5.8805 -5.2195 -5.2195 -5.0200 -5.0200 -4.7544 -4.7544 -0.1523 -0.1523 0.2494 0.2494 1.6375 1.6375 2.2094 2.2094 2.6597 2.6597 3.0123 3.0123 3.3841 3.3841 3.6363 3.6363 3.9394 3.9394 4.0239 4.0239 4.2355 4.2355 4.7464 4.7464 6.4922 6.4922 7.7430 7.7430 8.1309 8.1309 8.2701 8.2701 8.6357 8.6357 9.4476 9.4476 9.7380 9.7381 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 0.0000 0.0000 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 = 0.0000-0.5594-0.2938 ( 15768 PWs) bands (ev): -47.1367 -47.1367 -47.1367 -47.1367 -19.1699 -19.1699 -19.1699 -19.1699 -18.9954 -18.9954 -18.9954 -18.9954 -18.9863 -18.9863 -18.9863 -18.9863 -9.7927 -9.7927 -9.7927 -9.7927 -9.7394 -9.7394 -9.7394 -9.7394 -8.9879 -8.9879 -8.9879 -8.9879 -8.8938 -8.8938 -8.8938 -8.8938 -8.8835 -8.8835 -8.8835 -8.8835 -5.5912 -5.5912 -5.5911 -5.5911 -4.8681 -4.8681 -4.8680 -4.8680 0.0265 0.0265 0.0265 0.0265 1.9122 1.9122 1.9123 1.9123 3.2003 3.2003 3.2003 3.2003 3.4584 3.4584 3.4585 3.4585 3.8246 3.8246 3.8247 3.8247 4.4820 4.4820 4.4820 4.4820 6.7840 6.7840 6.7840 6.7840 8.3679 8.3679 8.3680 8.3680 8.8700 8.8700 8.8700 8.8700 9.7747 9.7747 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 0.0000 0.0000 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 = 0.0000-0.5594-0.0000 ( 15764 PWs) bands (ev): -47.1367 -47.1367 -47.1367 -47.1367 -19.1699 -19.1699 -19.1699 -19.1699 -18.9953 -18.9953 -18.9953 -18.9953 -18.9863 -18.9863 -18.9862 -18.9862 -9.7933 -9.7933 -9.7922 -9.7922 -9.7398 -9.7398 -9.7389 -9.7389 -8.9880 -8.9880 -8.9878 -8.9878 -8.8938 -8.8938 -8.8937 -8.8937 -8.8842 -8.8842 -8.8828 -8.8828 -5.7014 -5.7014 -5.4433 -5.4433 -4.9126 -4.9126 -4.8666 -4.8666 -0.1509 -0.1509 0.3020 0.3020 1.8559 1.8559 1.9325 1.9325 2.8306 2.8306 3.0464 3.0464 3.4164 3.4164 3.6741 3.6741 3.8827 3.8827 4.0384 4.0384 4.3692 4.3692 4.7192 4.7192 6.5470 6.5470 7.2362 7.2362 7.9682 7.9682 8.1393 8.1393 8.9470 8.9470 9.3967 9.3967 9.5918 9.5918 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 0.0000 0.0000 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 0.1254 0.1469 ( 15749 PWs) bands (ev): -47.1370 -47.1370 -47.1364 -47.1364 -19.1725 -19.1725 -19.1675 -19.1675 -19.0002 -19.0002 -18.9902 -18.9902 -18.9872 -18.9872 -18.9853 -18.9853 -9.7984 -9.7984 -9.7825 -9.7825 -9.7478 -9.7478 -9.7454 -9.7454 -9.0183 -9.0183 -8.9458 -8.9458 -8.9265 -8.9265 -8.8889 -8.8889 -8.8720 -8.8720 -8.8701 -8.8701 -6.0947 -6.0947 -5.1323 -5.1323 -4.7790 -4.7790 -4.7401 -4.7401 -0.1674 -0.1674 0.4637 0.4637 1.5279 1.5279 2.0502 2.0502 2.4486 2.4486 2.8878 2.8878 3.0393 3.0393 3.3581 3.3581 3.4746 3.4746 4.1736 4.1736 4.6430 4.6430 4.9630 4.9630 7.0950 7.0950 7.6177 7.6177 8.0721 8.0721 8.3751 8.3751 8.9805 8.9805 9.1598 9.1598 9.9432 9.9433 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 0.0000 0.0000 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 0.1254 0.4407 ( 15753 PWs) bands (ev): -47.1370 -47.1370 -47.1364 -47.1364 -19.1725 -19.1725 -19.1675 -19.1675 -19.0002 -19.0002 -18.9903 -18.9903 -18.9872 -18.9872 -18.9853 -18.9853 -9.7974 -9.7974 -9.7829 -9.7829 -9.7465 -9.7465 -9.7455 -9.7455 -9.0177 -9.0177 -8.9441 -8.9441 -8.9265 -8.9265 -8.8884 -8.8884 -8.8728 -8.8728 -8.8700 -8.8700 -5.8805 -5.8805 -5.2195 -5.2195 -5.0200 -5.0200 -4.7544 -4.7544 -0.1523 -0.1523 0.2494 0.2494 1.6375 1.6375 2.2094 2.2094 2.6597 2.6597 3.0123 3.0123 3.3841 3.3841 3.6363 3.6363 3.9394 3.9394 4.0239 4.0239 4.2355 4.2355 4.7464 4.7464 6.4922 6.4922 7.7430 7.7430 8.1309 8.1309 8.2701 8.2701 8.6357 8.6357 9.4476 9.4477 9.7380 9.7381 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 0.0000 0.0000 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 0.4051 0.2938 ( 15764 PWs) bands (ev): -47.1367 -47.1367 -47.1367 -47.1367 -19.1699 -19.1699 -19.1699 -19.1699 -18.9953 -18.9953 -18.9953 -18.9953 -18.9863 -18.9863 -18.9862 -18.9862 -9.7933 -9.7933 -9.7922 -9.7922 -9.7398 -9.7398 -9.7389 -9.7389 -8.9880 -8.9880 -8.9878 -8.9878 -8.8938 -8.8938 -8.8937 -8.8937 -8.8842 -8.8842 -8.8828 -8.8828 -5.7014 -5.7014 -5.4432 -5.4432 -4.9128 -4.9128 -4.8665 -4.8665 -0.1509 -0.1509 0.3020 0.3020 1.8558 1.8558 1.9325 1.9325 2.8306 2.8306 3.0464 3.0464 3.4164 3.4164 3.6741 3.6741 3.8827 3.8827 4.0384 4.0384 4.3692 4.3692 4.7191 4.7191 6.5470 6.5470 7.2362 7.2362 7.9682 7.9682 8.1392 8.1392 8.9471 8.9471 9.3966 9.3966 9.5918 9.5918 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 0.0000 0.0000 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 0.4051 0.5875 ( 15760 PWs) bands (ev): -47.1367 -47.1367 -47.1367 -47.1367 -19.1699 -19.1699 -19.1699 -19.1699 -18.9954 -18.9954 -18.9954 -18.9954 -18.9862 -18.9862 -18.9862 -18.9862 -9.7927 -9.7927 -9.7927 -9.7927 -9.7394 -9.7394 -9.7394 -9.7394 -8.9880 -8.9880 -8.9879 -8.9879 -8.8938 -8.8938 -8.8938 -8.8938 -8.8835 -8.8835 -8.8835 -8.8835 -5.5560 -5.5560 -5.5559 -5.5559 -4.9219 -4.9219 -4.9217 -4.9217 0.1381 0.1381 0.1382 0.1382 1.8909 1.8909 1.8910 1.8910 2.9091 2.9091 2.9092 2.9092 3.6531 3.6531 3.6532 3.6532 3.9739 3.9739 3.9740 3.9740 4.2715 4.2715 4.2716 4.2716 7.1031 7.1031 7.1032 7.1032 7.6986 7.6986 7.6986 7.6986 9.2372 9.2372 9.2373 9.2374 9.5572 9.5572 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 0.0000 0.0000 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 0.4051 0.0000 ( 15786 PWs) bands (ev): -47.1368 -47.1368 -47.1367 -47.1367 -19.1700 -19.1700 -19.1699 -19.1699 -18.9954 -18.9954 -18.9953 -18.9953 -18.9863 -18.9863 -18.9863 -18.9863 -9.7938 -9.7938 -9.7916 -9.7916 -9.7403 -9.7403 -9.7385 -9.7385 -8.9881 -8.9881 -8.9876 -8.9876 -8.8938 -8.8938 -8.8937 -8.8937 -8.8849 -8.8849 -8.8821 -8.8821 -5.8118 -5.8118 -5.2842 -5.2842 -4.9051 -4.9051 -4.9019 -4.9019 -0.3449 -0.3449 0.5691 0.5691 1.8437 1.8437 1.9727 1.9727 2.4319 2.4319 2.6735 2.6735 3.3694 3.3694 3.7133 3.7133 4.0091 4.0091 4.3252 4.3252 4.8237 4.8237 4.9487 4.9487 6.3024 6.3024 7.8794 7.8794 7.9385 7.9385 8.4262 8.4262 8.4996 8.4996 9.3009 9.3009 9.3341 9.3346 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 0.0000 0.0000 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 = 0.2500-0.4340-0.1469 ( 15753 PWs) bands (ev): -47.1370 -47.1370 -47.1364 -47.1364 -19.1725 -19.1725 -19.1675 -19.1675 -19.0002 -19.0002 -18.9903 -18.9903 -18.9872 -18.9872 -18.9853 -18.9853 -9.7974 -9.7974 -9.7829 -9.7829 -9.7465 -9.7465 -9.7455 -9.7455 -9.0177 -9.0177 -8.9441 -8.9441 -8.9265 -8.9265 -8.8884 -8.8884 -8.8728 -8.8728 -8.8700 -8.8700 -5.8804 -5.8804 -5.2195 -5.2195 -5.0202 -5.0202 -4.7542 -4.7542 -0.1523 -0.1523 0.2494 0.2494 1.6375 1.6375 2.2094 2.2094 2.6597 2.6597 3.0124 3.0124 3.3841 3.3841 3.6363 3.6363 3.9394 3.9394 4.0240 4.0240 4.2355 4.2355 4.7464 4.7464 6.4921 6.4921 7.7430 7.7430 8.1309 8.1309 8.2701 8.2701 8.6357 8.6357 9.4476 9.4477 9.7380 9.7380 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 0.0000 0.0000 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 = 0.2500-0.4340-0.7344 ( 15794 PWs) bands (ev): -47.1370 -47.1370 -47.1364 -47.1364 -19.1725 -19.1725 -19.1676 -19.1676 -19.0002 -19.0002 -18.9903 -18.9903 -18.9873 -18.9873 -18.9854 -18.9854 -9.7964 -9.7964 -9.7833 -9.7833 -9.7457 -9.7457 -9.7451 -9.7451 -9.0170 -9.0170 -8.9423 -8.9423 -8.9265 -8.9265 -8.8879 -8.8879 -8.8736 -8.8736 -8.8700 -8.8700 -5.6439 -5.6439 -5.3284 -5.3284 -5.0327 -5.0327 -4.9565 -4.9565 -0.1521 -0.1521 -0.0862 -0.0862 1.9021 1.9021 2.2543 2.2543 2.7687 2.7687 3.1997 3.1997 3.4222 3.4222 3.8537 3.8537 4.0279 4.0279 4.2580 4.2580 4.4402 4.4402 4.7551 4.7551 6.5559 6.5559 7.2276 7.2276 8.1439 8.1439 8.3065 8.3065 8.7567 8.7567 8.9853 8.9853 9.0338 9.0338 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 0.0000 0.0000 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 = 0.2500-0.1543 0.0000 ( 15755 PWs) bands (ev): -47.1372 -47.1372 -47.1363 -47.1363 -19.1736 -19.1736 -19.1666 -19.1666 -19.0021 -19.0021 -18.9881 -18.9881 -18.9876 -18.9876 -18.9849 -18.9849 -9.7995 -9.7995 -9.7700 -9.7700 -9.7595 -9.7595 -9.7530 -9.7530 -9.0248 -9.0248 -8.9427 -8.9427 -8.9295 -8.9295 -8.8736 -8.8736 -8.8729 -8.8729 -8.8673 -8.8673 -6.1577 -6.1577 -5.0682 -5.0682 -4.8302 -4.8302 -4.6437 -4.6437 -0.1159 -0.1159 0.4353 0.4353 1.5247 1.5247 1.9152 1.9152 2.2655 2.2655 2.5729 2.5729 2.9520 2.9520 3.6569 3.6569 3.7312 3.7312 4.1330 4.1330 4.5834 4.5834 5.1835 5.1835 7.1589 7.1589 7.5527 7.5527 7.7690 7.7690 8.1089 8.1089 9.4197 9.4197 9.6815 9.6816 9.8864 9.8864 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 0.0000 0.0000 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 = 0.2500-0.1543 0.2938 ( 15779 PWs) bands (ev): -47.1372 -47.1372 -47.1363 -47.1363 -19.1737 -19.1737 -19.1667 -19.1667 -19.0022 -19.0022 -18.9881 -18.9881 -18.9876 -18.9876 -18.9850 -18.9850 -9.7988 -9.7988 -9.7701 -9.7701 -9.7596 -9.7596 -9.7518 -9.7518 -9.0241 -9.0241 -8.9428 -8.9428 -8.9273 -8.9273 -8.8736 -8.8736 -8.8730 -8.8730 -8.8678 -8.8678 -6.0202 -6.0202 -5.1108 -5.1108 -4.8737 -4.8737 -4.7943 -4.7943 -0.3136 -0.3136 0.2257 0.2257 1.7640 1.7640 2.3503 2.3503 2.5765 2.5765 2.7245 2.7245 3.0454 3.0454 3.6200 3.6200 3.9815 3.9815 4.1425 4.1425 4.4417 4.4417 4.7264 4.7264 7.1080 7.1080 7.4686 7.4686 8.4269 8.4269 8.5065 8.5065 8.5606 8.5606 9.4679 9.4679 9.8046 9.8047 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 0.0000 0.0000 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 = 0.2500-0.1543-0.5875 ( 15744 PWs) bands (ev): -47.1371 -47.1371 -47.1363 -47.1363 -19.1736 -19.1736 -19.1666 -19.1666 -19.0021 -19.0021 -18.9881 -18.9881 -18.9876 -18.9876 -18.9849 -18.9849 -9.7980 -9.7980 -9.7702 -9.7702 -9.7596 -9.7596 -9.7506 -9.7506 -9.0233 -9.0233 -8.9429 -8.9429 -8.9252 -8.9252 -8.8736 -8.8736 -8.8732 -8.8732 -8.8683 -8.8683 -5.8148 -5.8148 -5.1665 -5.1665 -5.0893 -5.0893 -4.8293 -4.8293 -0.4640 -0.4640 0.1238 0.1238 2.1301 2.1301 2.3796 2.3796 2.4705 2.4705 3.2902 3.2902 3.4182 3.4182 3.6652 3.6652 3.8412 3.8412 4.2461 4.2461 4.3946 4.3946 4.5757 4.5757 6.5416 6.5416 7.6796 7.6796 8.2939 8.2939 8.6201 8.6201 9.1990 9.1990 9.2572 9.2572 9.4060 9.4060 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 0.0000 0.0000 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 =-0.5000-0.2508-0.2938 ( 15768 PWs) bands (ev): -47.1367 -47.1367 -47.1367 -47.1367 -19.1699 -19.1699 -19.1699 -19.1699 -18.9954 -18.9954 -18.9954 -18.9954 -18.9863 -18.9863 -18.9863 -18.9863 -9.7927 -9.7927 -9.7927 -9.7927 -9.7394 -9.7394 -9.7394 -9.7394 -8.9879 -8.9879 -8.9879 -8.9879 -8.8938 -8.8938 -8.8938 -8.8938 -8.8835 -8.8835 -8.8835 -8.8835 -5.5912 -5.5912 -5.5911 -5.5911 -4.8681 -4.8681 -4.8680 -4.8680 0.0265 0.0265 0.0265 0.0265 1.9122 1.9122 1.9123 1.9123 3.2003 3.2003 3.2003 3.2003 3.4584 3.4584 3.4585 3.4585 3.8246 3.8246 3.8247 3.8247 4.4820 4.4820 4.4820 4.4820 6.7840 6.7840 6.7840 6.7840 8.3679 8.3679 8.3680 8.3680 8.8700 8.8700 8.8700 8.8700 9.7747 9.7747 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 0.0000 0.0000 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 =-0.5000-0.2508-0.0000 ( 15764 PWs) bands (ev): -47.1367 -47.1367 -47.1367 -47.1367 -19.1699 -19.1699 -19.1699 -19.1699 -18.9953 -18.9953 -18.9953 -18.9953 -18.9863 -18.9863 -18.9862 -18.9862 -9.7933 -9.7933 -9.7922 -9.7922 -9.7398 -9.7398 -9.7389 -9.7389 -8.9880 -8.9880 -8.9878 -8.9878 -8.8938 -8.8938 -8.8937 -8.8937 -8.8842 -8.8842 -8.8828 -8.8828 -5.7014 -5.7014 -5.4433 -5.4433 -4.9126 -4.9126 -4.8666 -4.8666 -0.1509 -0.1509 0.3020 0.3020 1.8559 1.8559 1.9325 1.9325 2.8306 2.8306 3.0464 3.0464 3.4164 3.4164 3.6741 3.6741 3.8827 3.8827 4.0384 4.0384 4.3692 4.3692 4.7192 4.7192 6.5469 6.5469 7.2362 7.2362 7.9682 7.9682 8.1393 8.1393 8.9470 8.9470 9.3967 9.3967 9.5918 9.5918 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 0.0000 0.0000 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 0.0289-0.1469 ( 15753 PWs) bands (ev): -47.1370 -47.1370 -47.1364 -47.1364 -19.1725 -19.1725 -19.1675 -19.1675 -19.0002 -19.0002 -18.9903 -18.9903 -18.9872 -18.9872 -18.9853 -18.9853 -9.7974 -9.7974 -9.7829 -9.7829 -9.7465 -9.7465 -9.7455 -9.7455 -9.0177 -9.0177 -8.9441 -8.9441 -8.9265 -8.9265 -8.8884 -8.8884 -8.8728 -8.8728 -8.8700 -8.8700 -5.8804 -5.8804 -5.2195 -5.2195 -5.0202 -5.0202 -4.7542 -4.7542 -0.1523 -0.1523 0.2494 0.2494 1.6375 1.6375 2.2094 2.2094 2.6597 2.6597 3.0124 3.0124 3.3841 3.3841 3.6363 3.6363 3.9394 3.9394 4.0240 4.0240 4.2355 4.2355 4.7464 4.7464 6.4921 6.4921 7.7430 7.7430 8.1309 8.1309 8.2701 8.2701 8.6357 8.6357 9.4477 9.4477 9.7380 9.7380 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 0.0000 0.0000 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 0.0289-0.7344 ( 15794 PWs) bands (ev): -47.1370 -47.1370 -47.1364 -47.1364 -19.1725 -19.1725 -19.1676 -19.1676 -19.0002 -19.0002 -18.9903 -18.9903 -18.9873 -18.9873 -18.9854 -18.9854 -9.7964 -9.7964 -9.7833 -9.7833 -9.7457 -9.7457 -9.7451 -9.7451 -9.0170 -9.0170 -8.9423 -8.9423 -8.9265 -8.9265 -8.8879 -8.8879 -8.8736 -8.8736 -8.8700 -8.8700 -5.6439 -5.6439 -5.3284 -5.3284 -5.0327 -5.0327 -4.9565 -4.9565 -0.1521 -0.1521 -0.0862 -0.0862 1.9021 1.9021 2.2543 2.2543 2.7687 2.7687 3.1997 3.1997 3.4222 3.4222 3.8537 3.8537 4.0279 4.0279 4.2580 4.2580 4.4402 4.4402 4.7551 4.7551 6.5559 6.5559 7.2276 7.2276 8.1439 8.1439 8.3065 8.3065 8.7567 8.7567 8.9853 8.9853 9.0338 9.0338 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 0.0000 0.0000 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 =-0.5000-0.8102-0.5875 ( 15750 PWs) bands (ev): -47.1372 -47.1372 -47.1363 -47.1363 -19.1736 -19.1736 -19.1667 -19.1667 -19.0021 -19.0021 -18.9881 -18.9881 -18.9876 -18.9876 -18.9849 -18.9849 -9.7988 -9.7988 -9.7701 -9.7701 -9.7595 -9.7595 -9.7519 -9.7519 -9.0241 -9.0241 -8.9428 -8.9428 -8.9274 -8.9274 -8.8735 -8.8735 -8.8732 -8.8732 -8.8677 -8.8677 -5.9659 -5.9659 -5.1816 -5.1816 -5.0231 -5.0231 -4.6455 -4.6455 -0.2784 -0.2784 0.3301 0.3301 1.8104 1.8104 2.0839 2.0839 2.4195 2.4195 2.8153 2.8153 3.3481 3.3481 3.7316 3.7316 3.7931 3.7931 4.1112 4.1112 4.3081 4.3081 4.8704 4.8704 6.9505 6.9505 7.6141 7.6141 7.6600 7.6600 9.0041 9.0041 9.1162 9.1162 9.1598 9.1598 9.5964 9.5965 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 0.0000 0.0000 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 =-0.5000-0.8102-0.2938 ( 15744 PWs) bands (ev): -47.1371 -47.1371 -47.1363 -47.1363 -19.1736 -19.1736 -19.1666 -19.1666 -19.0021 -19.0021 -18.9881 -18.9881 -18.9876 -18.9876 -18.9849 -18.9849 -9.7980 -9.7980 -9.7702 -9.7702 -9.7596 -9.7596 -9.7506 -9.7506 -9.0233 -9.0233 -8.9429 -8.9429 -8.9252 -8.9252 -8.8736 -8.8736 -8.8732 -8.8732 -8.8683 -8.8683 -5.8147 -5.8147 -5.1667 -5.1667 -5.0893 -5.0893 -4.8291 -4.8291 -0.4640 -0.4640 0.1238 0.1238 2.1301 2.1301 2.3796 2.3796 2.4706 2.4706 3.2903 3.2903 3.4181 3.4181 3.6650 3.6650 3.8412 3.8412 4.2460 4.2460 4.3946 4.3946 4.5757 4.5757 6.5416 6.5416 7.6796 7.6796 8.2939 8.2939 8.6200 8.6200 9.1990 9.1990 9.2572 9.2572 9.4060 9.4060 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 0.0000 0.0000 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 =-0.5000-0.8102-1.1751 ( 15762 PWs) bands (ev): -47.1371 -47.1371 -47.1363 -47.1363 -19.1736 -19.1736 -19.1667 -19.1667 -19.0022 -19.0022 -18.9881 -18.9881 -18.9876 -18.9876 -18.9849 -18.9849 -9.7973 -9.7973 -9.7703 -9.7703 -9.7597 -9.7597 -9.7495 -9.7495 -9.0226 -9.0226 -8.9430 -8.9430 -8.9229 -8.9229 -8.8737 -8.8737 -8.8731 -8.8731 -8.8688 -8.8688 -5.5472 -5.5472 -5.1528 -5.1528 -5.1504 -5.1504 -5.1367 -5.1367 -0.6082 -0.6082 0.0148 0.0148 2.0098 2.0098 2.8759 2.8759 2.8779 2.8779 3.5010 3.5010 3.5829 3.5829 3.6466 3.6466 3.6773 3.6773 4.0788 4.0788 4.5263 4.5263 4.9814 4.9814 5.9074 5.9074 8.2212 8.2212 8.4012 8.4012 8.4528 8.4528 8.5846 8.5846 9.1257 9.1257 9.2276 9.2276 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 0.0000 0.0000 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 = 0.0000-0.2797 0.1469 ( 15749 PWs) bands (ev): -47.1370 -47.1370 -47.1364 -47.1364 -19.1725 -19.1725 -19.1675 -19.1675 -19.0002 -19.0002 -18.9902 -18.9902 -18.9872 -18.9872 -18.9853 -18.9853 -9.7984 -9.7984 -9.7825 -9.7825 -9.7478 -9.7478 -9.7454 -9.7454 -9.0183 -9.0183 -8.9458 -8.9458 -8.9265 -8.9265 -8.8889 -8.8889 -8.8720 -8.8720 -8.8701 -8.8701 -6.0947 -6.0947 -5.1323 -5.1323 -4.7790 -4.7790 -4.7401 -4.7401 -0.1674 -0.1674 0.4637 0.4637 1.5279 1.5279 2.0502 2.0502 2.4486 2.4486 2.8878 2.8878 3.0393 3.0393 3.3581 3.3581 3.4746 3.4746 4.1736 4.1736 4.6430 4.6430 4.9630 4.9630 7.0950 7.0950 7.6177 7.6177 8.0721 8.0721 8.3751 8.3751 8.9806 8.9806 9.1598 9.1598 9.9432 9.9433 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 0.0000 0.0000 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 = 0.0000-0.2797 0.4407 ( 15753 PWs) bands (ev): -47.1370 -47.1370 -47.1364 -47.1364 -19.1725 -19.1725 -19.1675 -19.1675 -19.0002 -19.0002 -18.9903 -18.9903 -18.9872 -18.9872 -18.9853 -18.9853 -9.7974 -9.7974 -9.7829 -9.7829 -9.7465 -9.7465 -9.7455 -9.7455 -9.0177 -9.0177 -8.9441 -8.9441 -8.9265 -8.9265 -8.8884 -8.8884 -8.8728 -8.8728 -8.8700 -8.8700 -5.8805 -5.8805 -5.2195 -5.2195 -5.0200 -5.0200 -4.7544 -4.7544 -0.1523 -0.1523 0.2494 0.2494 1.6375 1.6375 2.2094 2.2094 2.6597 2.6597 3.0123 3.0123 3.3841 3.3841 3.6363 3.6363 3.9394 3.9394 4.0239 4.0239 4.2355 4.2355 4.7464 4.7464 6.4922 6.4922 7.7430 7.7430 8.1309 8.1309 8.2701 8.2701 8.6357 8.6357 9.4476 9.4477 9.7380 9.7381 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 0.0000 0.0000 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 0.5594-0.2938 ( 15768 PWs) bands (ev): -47.1367 -47.1367 -47.1367 -47.1367 -19.1699 -19.1699 -19.1699 -19.1699 -18.9954 -18.9954 -18.9954 -18.9954 -18.9863 -18.9863 -18.9863 -18.9863 -9.7927 -9.7927 -9.7927 -9.7927 -9.7394 -9.7394 -9.7394 -9.7394 -8.9879 -8.9879 -8.9879 -8.9879 -8.8938 -8.8938 -8.8938 -8.8938 -8.8835 -8.8835 -8.8835 -8.8835 -5.5912 -5.5912 -5.5911 -5.5911 -4.8681 -4.8681 -4.8680 -4.8680 0.0265 0.0265 0.0265 0.0265 1.9122 1.9122 1.9123 1.9123 3.2003 3.2003 3.2003 3.2003 3.4584 3.4584 3.4585 3.4585 3.8246 3.8246 3.8247 3.8247 4.4820 4.4820 4.4820 4.4820 6.7840 6.7840 6.7840 6.7840 8.3679 8.3679 8.3680 8.3680 8.8700 8.8700 8.8700 8.8700 9.7747 9.7747 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 0.0000 0.0000 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 =-0.2500-0.1254 0.1469 ( 15749 PWs) bands (ev): -47.1370 -47.1370 -47.1364 -47.1364 -19.1725 -19.1725 -19.1675 -19.1675 -19.0002 -19.0002 -18.9902 -18.9902 -18.9872 -18.9872 -18.9853 -18.9853 -9.7984 -9.7984 -9.7825 -9.7825 -9.7478 -9.7478 -9.7454 -9.7454 -9.0183 -9.0183 -8.9458 -8.9458 -8.9265 -8.9265 -8.8889 -8.8889 -8.8720 -8.8720 -8.8701 -8.8701 -6.0947 -6.0947 -5.1323 -5.1323 -4.7790 -4.7790 -4.7401 -4.7401 -0.1674 -0.1674 0.4637 0.4637 1.5279 1.5279 2.0502 2.0502 2.4486 2.4486 2.8878 2.8878 3.0393 3.0393 3.3581 3.3581 3.4746 3.4746 4.1736 4.1736 4.6430 4.6430 4.9630 4.9630 7.0950 7.0950 7.6177 7.6177 8.0721 8.0721 8.3751 8.3751 8.9806 8.9806 9.1598 9.1598 9.9432 9.9433 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 0.0000 0.0000 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 =-0.2500-0.1254 0.4407 ( 15753 PWs) bands (ev): -47.1370 -47.1370 -47.1364 -47.1364 -19.1725 -19.1725 -19.1675 -19.1675 -19.0002 -19.0002 -18.9903 -18.9903 -18.9872 -18.9872 -18.9853 -18.9853 -9.7974 -9.7974 -9.7829 -9.7829 -9.7465 -9.7465 -9.7455 -9.7455 -9.0177 -9.0177 -8.9441 -8.9441 -8.9265 -8.9265 -8.8884 -8.8884 -8.8728 -8.8728 -8.8700 -8.8700 -5.8805 -5.8805 -5.2195 -5.2195 -5.0200 -5.0200 -4.7544 -4.7544 -0.1523 -0.1523 0.2494 0.2494 1.6375 1.6375 2.2094 2.2094 2.6597 2.6597 3.0123 3.0123 3.3841 3.3841 3.6363 3.6363 3.9394 3.9394 4.0239 4.0239 4.2355 4.2355 4.7464 4.7464 6.4922 6.4922 7.7430 7.7430 8.1309 8.1309 8.2701 8.2701 8.6357 8.6357 9.4476 9.4476 9.7380 9.7381 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 0.0000 0.0000 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 =-0.2500-0.4051 0.2938 ( 15764 PWs) bands (ev): -47.1367 -47.1367 -47.1367 -47.1367 -19.1699 -19.1699 -19.1699 -19.1699 -18.9953 -18.9953 -18.9953 -18.9953 -18.9863 -18.9863 -18.9862 -18.9862 -9.7933 -9.7933 -9.7922 -9.7922 -9.7398 -9.7398 -9.7389 -9.7389 -8.9880 -8.9880 -8.9878 -8.9878 -8.8938 -8.8938 -8.8937 -8.8937 -8.8842 -8.8842 -8.8828 -8.8828 -5.7014 -5.7014 -5.4432 -5.4432 -4.9128 -4.9128 -4.8665 -4.8665 -0.1509 -0.1509 0.3020 0.3020 1.8558 1.8558 1.9325 1.9325 2.8307 2.8307 3.0464 3.0464 3.4164 3.4164 3.6741 3.6741 3.8827 3.8827 4.0384 4.0384 4.3692 4.3692 4.7191 4.7191 6.5470 6.5470 7.2362 7.2362 7.9682 7.9682 8.1392 8.1392 8.9471 8.9471 9.3966 9.3966 9.5918 9.5918 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 0.0000 0.0000 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 0.4340-0.1469 ( 15753 PWs) bands (ev): -47.1370 -47.1370 -47.1364 -47.1364 -19.1725 -19.1725 -19.1675 -19.1675 -19.0002 -19.0002 -18.9903 -18.9903 -18.9872 -18.9872 -18.9853 -18.9853 -9.7974 -9.7974 -9.7829 -9.7829 -9.7465 -9.7465 -9.7455 -9.7455 -9.0177 -9.0177 -8.9441 -8.9441 -8.9265 -8.9265 -8.8884 -8.8884 -8.8728 -8.8728 -8.8700 -8.8700 -5.8804 -5.8804 -5.2195 -5.2195 -5.0202 -5.0202 -4.7542 -4.7542 -0.1523 -0.1523 0.2494 0.2494 1.6375 1.6375 2.2094 2.2094 2.6597 2.6597 3.0124 3.0124 3.3841 3.3841 3.6363 3.6363 3.9394 3.9394 4.0240 4.0240 4.2355 4.2355 4.7464 4.7464 6.4921 6.4921 7.7430 7.7430 8.1309 8.1309 8.2701 8.2701 8.6357 8.6357 9.4477 9.4477 9.7380 9.7381 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 0.0000 0.0000 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 0.4340-0.7344 ( 15794 PWs) bands (ev): -47.1370 -47.1370 -47.1364 -47.1364 -19.1725 -19.1725 -19.1676 -19.1676 -19.0002 -19.0002 -18.9903 -18.9903 -18.9873 -18.9873 -18.9854 -18.9854 -9.7964 -9.7964 -9.7833 -9.7833 -9.7457 -9.7457 -9.7451 -9.7451 -9.0170 -9.0170 -8.9423 -8.9423 -8.9265 -8.9265 -8.8879 -8.8879 -8.8736 -8.8736 -8.8700 -8.8700 -5.6439 -5.6439 -5.3284 -5.3284 -5.0327 -5.0327 -4.9565 -4.9565 -0.1521 -0.1521 -0.0862 -0.0862 1.9021 1.9021 2.2543 2.2543 2.7687 2.7687 3.1997 3.1997 3.4222 3.4222 3.8537 3.8537 4.0279 4.0279 4.2580 4.2580 4.4402 4.4402 4.7551 4.7551 6.5559 6.5559 7.2276 7.2276 8.1439 8.1439 8.3065 8.3065 8.7567 8.7567 8.9853 8.9853 9.0338 9.0338 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 0.0000 0.0000 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 0.1543 0.2938 ( 15779 PWs) bands (ev): -47.1372 -47.1372 -47.1363 -47.1363 -19.1737 -19.1737 -19.1667 -19.1667 -19.0022 -19.0022 -18.9881 -18.9881 -18.9876 -18.9876 -18.9850 -18.9850 -9.7988 -9.7988 -9.7701 -9.7701 -9.7596 -9.7596 -9.7518 -9.7518 -9.0241 -9.0241 -8.9428 -8.9428 -8.9273 -8.9273 -8.8736 -8.8736 -8.8730 -8.8730 -8.8678 -8.8678 -6.0202 -6.0202 -5.1108 -5.1108 -4.8737 -4.8737 -4.7943 -4.7943 -0.3136 -0.3136 0.2257 0.2257 1.7640 1.7640 2.3503 2.3503 2.5765 2.5765 2.7245 2.7245 3.0454 3.0454 3.6200 3.6200 3.9815 3.9815 4.1425 4.1425 4.4417 4.4417 4.7264 4.7264 7.1080 7.1080 7.4686 7.4686 8.4269 8.4269 8.5065 8.5065 8.5606 8.5606 9.4679 9.4679 9.8047 9.8048 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 0.0000 0.0000 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 0.2508-0.2938 ( 15768 PWs) bands (ev): -47.1367 -47.1367 -47.1367 -47.1367 -19.1699 -19.1699 -19.1699 -19.1699 -18.9954 -18.9954 -18.9954 -18.9954 -18.9863 -18.9863 -18.9863 -18.9863 -9.7927 -9.7927 -9.7927 -9.7927 -9.7394 -9.7394 -9.7394 -9.7394 -8.9879 -8.9879 -8.9879 -8.9879 -8.8938 -8.8938 -8.8938 -8.8938 -8.8835 -8.8835 -8.8835 -8.8835 -5.5912 -5.5912 -5.5911 -5.5911 -4.8681 -4.8681 -4.8680 -4.8680 0.0265 0.0265 0.0265 0.0265 1.9122 1.9122 1.9123 1.9123 3.2003 3.2003 3.2003 3.2003 3.4584 3.4584 3.4585 3.4585 3.8246 3.8246 3.8247 3.8247 4.4820 4.4820 4.4820 4.4820 6.7840 6.7840 6.7840 6.7840 8.3679 8.3679 8.3680 8.3680 8.8700 8.8700 8.8700 8.8700 9.7747 9.7747 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 0.0000 0.0000 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 = 0.5000-0.0289-0.1469 ( 15753 PWs) bands (ev): -47.1370 -47.1370 -47.1364 -47.1364 -19.1725 -19.1725 -19.1675 -19.1675 -19.0002 -19.0002 -18.9903 -18.9903 -18.9872 -18.9872 -18.9853 -18.9853 -9.7974 -9.7974 -9.7829 -9.7829 -9.7465 -9.7465 -9.7455 -9.7455 -9.0177 -9.0177 -8.9441 -8.9441 -8.9265 -8.9265 -8.8884 -8.8884 -8.8728 -8.8728 -8.8700 -8.8700 -5.8804 -5.8804 -5.2195 -5.2195 -5.0202 -5.0202 -4.7542 -4.7542 -0.1523 -0.1523 0.2494 0.2494 1.6375 1.6375 2.2094 2.2094 2.6597 2.6597 3.0124 3.0124 3.3841 3.3841 3.6363 3.6363 3.9394 3.9394 4.0240 4.0240 4.2355 4.2355 4.7464 4.7464 6.4921 6.4921 7.7430 7.7430 8.1309 8.1309 8.2701 8.2701 8.6357 8.6357 9.4477 9.4477 9.7380 9.7381 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 0.0000 0.0000 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 = 0.5000-0.0289-0.7344 ( 15794 PWs) bands (ev): -47.1370 -47.1370 -47.1364 -47.1364 -19.1725 -19.1725 -19.1676 -19.1676 -19.0002 -19.0002 -18.9903 -18.9903 -18.9873 -18.9873 -18.9854 -18.9854 -9.7964 -9.7964 -9.7833 -9.7833 -9.7457 -9.7457 -9.7451 -9.7451 -9.0170 -9.0170 -8.9423 -8.9423 -8.9265 -8.9265 -8.8879 -8.8879 -8.8736 -8.8736 -8.8700 -8.8700 -5.6439 -5.6439 -5.3284 -5.3284 -5.0327 -5.0327 -4.9565 -4.9565 -0.1521 -0.1521 -0.0862 -0.0862 1.9021 1.9021 2.2543 2.2543 2.7687 2.7687 3.1997 3.1997 3.4222 3.4222 3.8537 3.8537 4.0279 4.0279 4.2580 4.2580 4.4402 4.4402 4.7551 4.7551 6.5559 6.5559 7.2276 7.2276 8.1439 8.1439 8.3065 8.3065 8.7567 8.7567 8.9853 8.9853 9.0338 9.0338 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 0.0000 0.0000 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 5.5118 ev ! total energy = -589.51931447 Ry Harris-Foulkes estimate = -589.51931447 Ry estimated scf accuracy < 5.5E-09 Ry The total energy is the sum of the following terms: one-electron contribution = -298.03382563 Ry hartree contribution = 182.30889060 Ry xc contribution = -188.50010300 Ry ewald contribution = -285.29427642 Ry smearing contrib. (-TS) = -0.00000000 Ry convergence has been achieved in 8 iterations Writing output data file NaInTe2.save init_run : 5.66s CPU 5.82s WALL ( 1 calls) electrons : 161.49s CPU 165.69s WALL ( 1 calls) Called by init_run: wfcinit : 5.22s CPU 5.31s WALL ( 1 calls) potinit : 0.05s CPU 0.05s WALL ( 1 calls) Called by electrons: c_bands : 139.87s CPU 141.18s WALL ( 9 calls) sum_band : 20.49s CPU 20.66s WALL ( 9 calls) v_of_rho : 0.10s CPU 0.10s WALL ( 9 calls) v_h : 0.01s CPU 0.01s WALL ( 9 calls) v_xc : 0.09s CPU 0.09s WALL ( 9 calls) newd : 0.96s CPU 1.00s WALL ( 9 calls) mix_rho : 0.07s CPU 0.07s WALL ( 9 calls) Called by c_bands: init_us_2 : 0.36s CPU 0.34s WALL ( 684 calls) cegterg : 135.15s CPU 136.34s WALL ( 324 calls) Called by sum_band: sum_band:bec : 2.28s CPU 2.28s WALL ( 324 calls) addusdens : 0.62s CPU 0.64s WALL ( 9 calls) Called by *egterg: h_psi : 89.56s CPU 90.85s WALL ( 1548 calls) s_psi : 4.85s CPU 4.85s WALL ( 1548 calls) g_psi : 0.12s CPU 0.13s WALL ( 1188 calls) cdiaghg : 31.27s CPU 31.40s WALL ( 1476 calls) cegterg:over : 5.26s CPU 5.27s WALL ( 1188 calls) cegterg:upda : 3.85s CPU 3.70s WALL ( 1188 calls) cegterg:last : 1.23s CPU 1.25s WALL ( 324 calls) cdiaghg:chol : 1.30s CPU 1.25s WALL ( 1476 calls) cdiaghg:inve : 0.91s CPU 0.89s WALL ( 1476 calls) cdiaghg:para : 1.85s CPU 2.01s WALL ( 2952 calls) Called by h_psi: h_psi:vloc : 80.06s CPU 81.16s WALL ( 1548 calls) h_psi:vnl : 9.37s CPU 9.50s WALL ( 1548 calls) add_vuspsi : 4.75s CPU 4.82s WALL ( 1548 calls) General routines calbec : 6.20s CPU 6.28s WALL ( 1872 calls) fft : 0.29s CPU 0.31s WALL ( 273 calls) ffts : 0.05s CPU 0.04s WALL ( 72 calls) fftw : 91.30s CPU 92.48s WALL ( 352532 calls) interpolate : 0.12s CPU 0.12s WALL ( 72 calls) Parallel routines fft_scatter : 61.90s CPU 62.51s WALL ( 352877 calls) PWSCF : 3m 0.14s CPU 3m10.14s WALL This run was terminated on: 5:34:32 1Feb2017 =------------------------------------------------------------------------------= JOB DONE. =------------------------------------------------------------------------------=