Program PWSCF v.5.1.1 starts on 16Jul2015 at 14: 1:58 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 48 processors R & G space division: proc/nbgrp/npool/nimage = 48 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 Ca.rel-pbe-spn-rrkjus_psl.1.0.0.UPF: wavefunction(s) 3S renormalized Subspace diagonalization in iterative solution of the eigenvalue problem: a serial algorithm will be used Parallelization info -------------------- sticks: dense smooth PW G-vecs: dense smooth PW Min 38 25 7 1740 939 147 Max 39 26 8 1744 972 152 Sum 1827 1223 353 83595 45867 7115 bravais-lattice index = 14 lattice parameter (alat) = 8.5491 a.u. unit-cell volume = 1089.4987 (a.u.)^3 number of atoms/cell = 6 number of atomic types = 2 number of electrons = 48.00 number of Kohn-Sham states= 58 kinetic-energy cutoff = 46.0000 Ry charge density cutoff = 274.0000 Ry convergence threshold = 1.0E-08 mixing beta = 0.3000 number of iterations used = 8 plain mixing Exchange-correlation = PBE ( 1 4 3 4 0 0) Non magnetic calculation with spin-orbit celldm(1)= 8.549120 celldm(2)= 1.143236 celldm(3)= 1.525199 celldm(4)= 0.000000 celldm(5)= 0.000000 celldm(6)= 0.000000 crystal axes: (cart. coord. in units of alat) a(1) = ( 1.000000 0.000000 0.000000 ) a(2) = ( 0.000000 1.143236 0.000000 ) a(3) = ( 0.000000 0.000000 1.525199 ) reciprocal axes: (cart. coord. in units 2 pi/alat) b(1) = ( 1.000000 -0.000000 -0.000000 ) b(2) = ( 0.000000 0.874710 -0.000000 ) b(3) = ( 0.000000 0.000000 0.655652 ) PseudoPot. # 1 for Cl read from file: /home/autes/Pseudo/Cl.rel-pbe-n-rrkjus_psl.1.0.0.UPF MD5 check sum: 689bc0dc0caaad1d61892f37b0005eca Pseudo is Ultrasoft + core correction, Zval = 7.0 Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9656 Using radial grid of 1157 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 Ca read from file: /home/autes/Pseudo/Ca.rel-pbe-spn-rrkjus_psl.1.0.0.UPF MD5 check sum: 60bd286d514994a6a955285ae841e6ef Pseudo is Ultrasoft + core correction, Zval = 10.0 Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9656 Using radial grid of 1169 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 Cl 7.00 35.45300 Cl( 1.00) Ca 10.00 40.07800 Ca( 1.00) 2 Sym. Ops. (no 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 inv. 180 deg rotation - cart. axis [1,0,0] 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_s (m) there are 4 classes and 2 irreducible representations the character table: E -E s -s G_3 1.00 -1.00 0.00 0.00 G_4 1.00 -1.00 0.00 0.00 imaginary part E -E s -s G_3 0.00 0.00 1.00 -1.00 G_4 0.00 0.00 -1.00 1.00 the symmetry operations in each class: E 1 s 2 -E -1 -s -2 Cartesian axes number of k points= 44 Fermi-Dirac smearing, width (Ry)= 0.0010 cart. coord. in units 2pi/alat k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0083333 k( 2) = ( 0.0000000 0.0000000 0.1639130), wk = 0.0166667 k( 3) = ( 0.0000000 0.0000000 -0.3278261), wk = 0.0083333 k( 4) = ( 0.0000000 0.1749420 -0.0000000), wk = 0.0166667 k( 5) = ( 0.0000000 0.1749420 0.1639130), wk = 0.0166667 k( 6) = ( 0.0000000 0.1749420 -0.3278261), wk = 0.0166667 k( 7) = ( 0.0000000 0.3498840 -0.0000000), wk = 0.0166667 k( 8) = ( 0.0000000 0.3498840 0.1639130), wk = 0.0166667 k( 9) = ( 0.0000000 0.3498840 -0.3278261), wk = 0.0166667 k( 10) = ( 0.1666667 -0.0000000 -0.0000000), wk = 0.0166667 k( 11) = ( 0.1666667 -0.0000000 0.1639130), wk = 0.0333333 k( 12) = ( 0.1666667 -0.0000000 -0.3278261), wk = 0.0166667 k( 13) = ( 0.1666667 0.1749420 -0.0000000), wk = 0.0333333 k( 14) = ( 0.1666667 0.1749420 0.1639130), wk = 0.0333333 k( 15) = ( 0.1666667 0.1749420 -0.3278261), wk = 0.0333333 k( 16) = ( 0.1666667 0.3498840 -0.0000000), wk = 0.0333333 k( 17) = ( 0.1666667 0.3498840 0.1639130), wk = 0.0333333 k( 18) = ( 0.1666667 0.3498840 -0.3278261), wk = 0.0333333 k( 19) = ( 0.3333333 -0.0000000 -0.0000000), wk = 0.0166667 k( 20) = ( 0.3333333 -0.0000000 0.1639130), wk = 0.0333333 k( 21) = ( 0.3333333 -0.0000000 -0.3278261), wk = 0.0166667 k( 22) = ( 0.3333333 0.1749420 -0.0000000), wk = 0.0333333 k( 23) = ( 0.3333333 0.1749420 0.1639130), wk = 0.0333333 k( 24) = ( 0.3333333 0.1749420 -0.3278261), wk = 0.0333333 k( 25) = ( 0.3333333 0.3498840 -0.0000000), wk = 0.0333333 k( 26) = ( 0.3333333 0.3498840 0.1639130), wk = 0.0333333 k( 27) = ( 0.3333333 0.3498840 -0.3278261), wk = 0.0333333 k( 28) = ( -0.5000000 0.0000000 0.0000000), wk = 0.0083333 k( 29) = ( -0.5000000 0.0000000 0.1639130), wk = 0.0166667 k( 30) = ( -0.5000000 0.0000000 -0.3278261), wk = 0.0083333 k( 31) = ( -0.5000000 0.1749420 0.0000000), wk = 0.0166667 k( 32) = ( -0.5000000 0.1749420 0.1639130), wk = 0.0166667 k( 33) = ( -0.5000000 0.1749420 -0.3278261), wk = 0.0166667 k( 34) = ( -0.5000000 0.3498840 0.0000000), wk = 0.0166667 k( 35) = ( -0.5000000 0.3498840 0.1639130), wk = 0.0166667 k( 36) = ( -0.5000000 0.3498840 -0.3278261), wk = 0.0166667 k( 37) = ( 0.0000000 0.1749420 -0.1639130), wk = 0.0166667 k( 38) = ( 0.0000000 0.3498840 -0.1639130), wk = 0.0166667 k( 39) = ( -0.1666667 0.1749420 -0.1639130), wk = 0.0333333 k( 40) = ( -0.1666667 0.3498840 -0.1639130), wk = 0.0333333 k( 41) = ( -0.3333333 0.1749420 -0.1639130), wk = 0.0333333 k( 42) = ( -0.3333333 0.3498840 -0.1639130), wk = 0.0333333 k( 43) = ( 0.5000000 0.1749420 -0.1639130), wk = 0.0166667 k( 44) = ( 0.5000000 0.3498840 -0.1639130), wk = 0.0166667 cryst. coord. k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0083333 k( 2) = ( 0.0000000 0.0000000 0.2500000), wk = 0.0166667 k( 3) = ( 0.0000000 0.0000000 -0.5000000), wk = 0.0083333 k( 4) = ( 0.0000000 0.2000000 0.0000000), wk = 0.0166667 k( 5) = ( 0.0000000 0.2000000 0.2500000), wk = 0.0166667 k( 6) = ( 0.0000000 0.2000000 -0.5000000), wk = 0.0166667 k( 7) = ( 0.0000000 0.4000000 0.0000000), wk = 0.0166667 k( 8) = ( 0.0000000 0.4000000 0.2500000), wk = 0.0166667 k( 9) = ( 0.0000000 0.4000000 -0.5000000), wk = 0.0166667 k( 10) = ( 0.1666667 0.0000000 0.0000000), wk = 0.0166667 k( 11) = ( 0.1666667 0.0000000 0.2500000), wk = 0.0333333 k( 12) = ( 0.1666667 0.0000000 -0.5000000), wk = 0.0166667 k( 13) = ( 0.1666667 0.2000000 0.0000000), wk = 0.0333333 k( 14) = ( 0.1666667 0.2000000 0.2500000), wk = 0.0333333 k( 15) = ( 0.1666667 0.2000000 -0.5000000), wk = 0.0333333 k( 16) = ( 0.1666667 0.4000000 0.0000000), wk = 0.0333333 k( 17) = ( 0.1666667 0.4000000 0.2500000), wk = 0.0333333 k( 18) = ( 0.1666667 0.4000000 -0.5000000), wk = 0.0333333 k( 19) = ( 0.3333333 0.0000000 0.0000000), wk = 0.0166667 k( 20) = ( 0.3333333 0.0000000 0.2500000), wk = 0.0333333 k( 21) = ( 0.3333333 0.0000000 -0.5000000), wk = 0.0166667 k( 22) = ( 0.3333333 0.2000000 0.0000000), wk = 0.0333333 k( 23) = ( 0.3333333 0.2000000 0.2500000), wk = 0.0333333 k( 24) = ( 0.3333333 0.2000000 -0.5000000), wk = 0.0333333 k( 25) = ( 0.3333333 0.4000000 0.0000000), wk = 0.0333333 k( 26) = ( 0.3333333 0.4000000 0.2500000), wk = 0.0333333 k( 27) = ( 0.3333333 0.4000000 -0.5000000), wk = 0.0333333 k( 28) = ( -0.5000000 0.0000000 0.0000000), wk = 0.0083333 k( 29) = ( -0.5000000 0.0000000 0.2500000), wk = 0.0166667 k( 30) = ( -0.5000000 0.0000000 -0.5000000), wk = 0.0083333 k( 31) = ( -0.5000000 0.2000000 0.0000000), wk = 0.0166667 k( 32) = ( -0.5000000 0.2000000 0.2500000), wk = 0.0166667 k( 33) = ( -0.5000000 0.2000000 -0.5000000), wk = 0.0166667 k( 34) = ( -0.5000000 0.4000000 -0.0000000), wk = 0.0166667 k( 35) = ( -0.5000000 0.4000000 0.2500000), wk = 0.0166667 k( 36) = ( -0.5000000 0.4000000 -0.5000000), wk = 0.0166667 k( 37) = ( 0.0000000 0.2000000 -0.2500000), wk = 0.0166667 k( 38) = ( 0.0000000 0.4000000 -0.2500000), wk = 0.0166667 k( 39) = ( -0.1666667 0.2000000 -0.2500000), wk = 0.0333333 k( 40) = ( -0.1666667 0.4000000 -0.2500000), wk = 0.0333333 k( 41) = ( -0.3333333 0.2000000 -0.2500000), wk = 0.0333333 k( 42) = ( -0.3333333 0.4000000 -0.2500000), wk = 0.0333333 k( 43) = ( 0.5000000 0.2000000 -0.2500000), wk = 0.0166667 k( 44) = ( 0.5000000 0.4000000 -0.2500000), wk = 0.0166667 Dense grid: 83595 G-vectors FFT dimensions: ( 45, 54, 72) Smooth grid: 45867 G-vectors FFT dimensions: ( 40, 45, 60) Largest allocated arrays est. size (Mb) dimensions Kohn-Sham Wavefunctions 0.22 Mb ( 248, 58) NL pseudopotentials 0.39 Mb ( 124, 204) Each V/rho on FFT grid 0.07 Mb ( 4860) Each G-vector array 0.01 Mb ( 1744) G-vector shells 0.01 Mb ( 885) Largest temporary arrays est. size (Mb) dimensions Auxiliary wavefunctions 0.88 Mb ( 248, 232) Each subspace H/S matrix 0.82 Mb ( 232, 232) Each matrix 0.36 Mb ( 204, 2, 58) Arrays for rho mixing 0.59 Mb ( 4860, 8) Check: negative/imaginary core charge= -0.000006 0.000000 Initial potential from superposition of free atoms starting charge 47.99026, renormalised to 48.00000 Starting wfc are 64 randomized atomic wfcs total cpu time spent up to now is 42.7 secs per-process dynamical memory: 43.9 Mb Self-consistent Calculation iteration # 1 ecut= 46.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 1.00E-02, avg # of iterations = 9.4 total cpu time spent up to now is 73.3 secs total energy = -288.82228464 Ry Harris-Foulkes estimate = -289.12601221 Ry estimated scf accuracy < 0.71940245 Ry iteration # 2 ecut= 46.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 1.50E-03, avg # of iterations = 4.0 total cpu time spent up to now is 92.6 secs total energy = -288.97725175 Ry Harris-Foulkes estimate = -289.02144868 Ry estimated scf accuracy < 0.14552747 Ry iteration # 3 ecut= 46.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 3.03E-04, avg # of iterations = 5.5 total cpu time spent up to now is 119.5 secs total energy = -289.01008263 Ry Harris-Foulkes estimate = -289.02072668 Ry estimated scf accuracy < 0.03598219 Ry iteration # 4 ecut= 46.00 Ry beta=0.30 Davidson diagonalization with overlap c_bands: 1 eigenvalues not converged ethr = 7.50E-05, avg # of iterations = 7.4 total cpu time spent up to now is 149.2 secs total energy = -289.01639053 Ry Harris-Foulkes estimate = -289.02017938 Ry estimated scf accuracy < 0.01417445 Ry iteration # 5 ecut= 46.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 2.95E-05, avg # of iterations = 2.0 total cpu time spent up to now is 166.3 secs total energy = -289.01875085 Ry Harris-Foulkes estimate = -289.01855991 Ry estimated scf accuracy < 0.00132376 Ry iteration # 6 ecut= 46.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 2.76E-06, avg # of iterations = 8.9 total cpu time spent up to now is 205.0 secs total energy = -289.01907597 Ry Harris-Foulkes estimate = -289.01918799 Ry estimated scf accuracy < 0.00047375 Ry iteration # 7 ecut= 46.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 9.87E-07, avg # of iterations = 2.0 total cpu time spent up to now is 221.3 secs total energy = -289.01916700 Ry Harris-Foulkes estimate = -289.01915227 Ry estimated scf accuracy < 0.00003199 Ry iteration # 8 ecut= 46.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 6.66E-08, avg # of iterations = 4.9 total cpu time spent up to now is 247.7 secs total energy = -289.01915794 Ry Harris-Foulkes estimate = -289.01917954 Ry estimated scf accuracy < 0.00005132 Ry iteration # 9 ecut= 46.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 6.66E-08, avg # of iterations = 3.4 total cpu time spent up to now is 265.5 secs total energy = -289.01916961 Ry Harris-Foulkes estimate = -289.01917368 Ry estimated scf accuracy < 0.00001384 Ry iteration # 10 ecut= 46.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 2.88E-08, avg # of iterations = 2.1 total cpu time spent up to now is 280.1 secs total energy = -289.01917160 Ry Harris-Foulkes estimate = -289.01917161 Ry estimated scf accuracy < 0.00000012 Ry iteration # 11 ecut= 46.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 2.56E-10, avg # of iterations = 5.0 total cpu time spent up to now is 309.8 secs total energy = -289.01917178 Ry Harris-Foulkes estimate = -289.01917187 Ry estimated scf accuracy < 0.00000037 Ry iteration # 12 ecut= 46.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 2.56E-10, avg # of iterations = 2.4 total cpu time spent up to now is 325.0 secs total energy = -289.01917179 Ry Harris-Foulkes estimate = -289.01917181 Ry estimated scf accuracy < 0.00000005 Ry iteration # 13 ecut= 46.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 1.00E-10, avg # of iterations = 4.2 total cpu time spent up to now is 345.2 secs total energy = -289.01917181 Ry Harris-Foulkes estimate = -289.01917181 Ry estimated scf accuracy < 0.00000001 Ry iteration # 14 ecut= 46.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 2.33E-11, avg # of iterations = 2.0 total cpu time spent up to now is 359.4 secs End of self-consistent calculation k = 0.0000 0.0000 0.0000 ( 5755 PWs) bands (ev): -37.4945 -37.4945 -37.4650 -37.4650 -18.8033 -18.8033 -18.6902 -18.6902 -18.4624 -18.4624 -18.3446 -18.3446 -18.2720 -18.2720 -18.2613 -18.2613 -10.9781 -10.9781 -10.6333 -10.6333 -8.2960 -8.2960 -8.1375 -8.1375 0.0203 0.0203 0.3204 0.3204 0.5841 0.5841 0.6477 0.6477 0.7368 0.7368 0.7675 0.7675 2.9195 2.9195 3.0672 3.0672 3.6651 3.6651 4.0201 4.0201 4.1167 4.1167 4.8376 4.8376 5.0749 5.0749 6.1494 6.1494 6.3760 6.3760 7.2722 7.2722 7.5849 7.5849 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 0.0287 0.0287 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.0000 0.1639 ( 5728 PWs) bands (ev): -37.4945 -37.4945 -37.4650 -37.4650 -18.8033 -18.8033 -18.6901 -18.6901 -18.4624 -18.4624 -18.3446 -18.3445 -18.2722 -18.2721 -18.2613 -18.2612 -10.9375 -10.9374 -10.6776 -10.6775 -8.2919 -8.2918 -8.1379 -8.1378 0.0753 0.0771 0.3134 0.3200 0.4713 0.4717 0.5957 0.6279 0.7730 0.8014 0.8823 0.8841 2.6772 2.6776 3.0399 3.0458 3.5918 3.5924 4.0858 4.0918 4.1284 4.1288 4.9304 4.9439 5.1734 5.1796 6.1663 6.1755 6.4580 6.4580 7.2502 7.2514 7.5790 7.5792 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 0.9992 0.9978 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.0000-0.3278 ( 5736 PWs) bands (ev): -37.4945 -37.4945 -37.4650 -37.4650 -18.8033 -18.8033 -18.6902 -18.6902 -18.4624 -18.4624 -18.3446 -18.3446 -18.2724 -18.2724 -18.2613 -18.2613 -10.8733 -10.8733 -10.7453 -10.7453 -8.2878 -8.2878 -8.1382 -8.1382 0.1520 0.1520 0.3110 0.3110 0.4125 0.4125 0.5299 0.5299 0.8522 0.8522 0.9669 0.9669 2.4674 2.4674 3.0198 3.0198 3.5207 3.5207 4.1395 4.1395 4.1692 4.1692 4.8344 4.8344 5.4546 5.4546 6.1785 6.1785 6.5375 6.5375 7.2311 7.2311 7.5730 7.5730 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.1749-0.0000 ( 5735 PWs) bands (ev): -37.4917 -37.4917 -37.4678 -37.4678 -18.7929 -18.7929 -18.7011 -18.7011 -18.4506 -18.4506 -18.3549 -18.3549 -18.2729 -18.2729 -18.2636 -18.2636 -10.9193 -10.9193 -10.6344 -10.6344 -8.3376 -8.3376 -8.2222 -8.2222 0.1165 0.1165 0.2401 0.2401 0.5931 0.5931 0.6231 0.6231 0.7571 0.7571 1.0269 1.0269 3.0071 3.0071 3.1881 3.1881 3.6455 3.6455 3.9990 3.9990 4.0769 4.0769 4.4274 4.4274 5.4203 5.4203 6.2837 6.2837 6.4512 6.4512 7.1006 7.1006 7.4060 7.4060 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.1749 0.1639 ( 5751 PWs) bands (ev): -37.4917 -37.4917 -37.4678 -37.4678 -18.7928 -18.7928 -18.7012 -18.7012 -18.4506 -18.4506 -18.3550 -18.3550 -18.2732 -18.2731 -18.2637 -18.2635 -10.8852 -10.8851 -10.6702 -10.6701 -8.3363 -8.3362 -8.2217 -8.2216 0.1148 0.1151 0.3015 0.3053 0.5230 0.5235 0.6035 0.6091 0.8581 0.8599 0.9911 0.9928 2.7432 2.7443 3.1693 3.1735 3.5936 3.5940 4.0096 4.0097 4.1422 4.1457 4.6345 4.6371 5.4869 5.4907 6.2703 6.2765 6.5167 6.5168 7.0711 7.0716 7.3944 7.3945 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.1749-0.3278 ( 5756 PWs) bands (ev): -37.4917 -37.4917 -37.4678 -37.4678 -18.7928 -18.7928 -18.7012 -18.7012 -18.4506 -18.4506 -18.3550 -18.3550 -18.2733 -18.2733 -18.2636 -18.2636 -10.8316 -10.8316 -10.7254 -10.7254 -8.3348 -8.3348 -8.2211 -8.2211 0.1158 0.1158 0.3927 0.3927 0.4753 0.4753 0.5685 0.5685 0.9228 0.9228 0.9712 0.9712 2.5291 2.5291 3.1555 3.1555 3.5431 3.5431 4.0206 4.0206 4.2286 4.2286 4.7221 4.7221 5.6246 5.6246 6.2489 6.2489 6.5807 6.5807 7.0526 7.0526 7.3842 7.3842 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.3499-0.0000 ( 5713 PWs) bands (ev): -37.4843 -37.4843 -37.4752 -37.4752 -18.7649 -18.7649 -18.7297 -18.7297 -18.4202 -18.4202 -18.3835 -18.3835 -18.2726 -18.2726 -18.2686 -18.2686 -10.7845 -10.7845 -10.6715 -10.6715 -8.4008 -8.4008 -8.3648 -8.3648 0.1069 0.1069 0.3333 0.3333 0.6857 0.6857 0.7283 0.7283 0.7583 0.7583 1.1035 1.1035 3.3572 3.3573 3.5670 3.5670 3.6591 3.6591 3.7763 3.7763 3.9820 3.9820 4.0590 4.0590 5.7494 5.7494 6.2661 6.2661 6.6782 6.6782 6.9917 6.9917 7.0312 7.0312 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.3499 0.1639 ( 5737 PWs) bands (ev): -37.4843 -37.4843 -37.4752 -37.4752 -18.7649 -18.7649 -18.7298 -18.7298 -18.4202 -18.4202 -18.3835 -18.3835 -18.2728 -18.2728 -18.2687 -18.2687 -10.7696 -10.7696 -10.6842 -10.6841 -8.4024 -8.4024 -8.3649 -8.3649 0.1732 0.1739 0.3974 0.3975 0.6278 0.6288 0.6718 0.6743 0.7906 0.7908 0.9890 0.9913 3.2171 3.2225 3.5737 3.5802 3.6509 3.6516 3.7827 3.7837 4.0516 4.0677 4.1125 4.1283 5.8897 5.8948 6.3607 6.3619 6.7048 6.7049 6.9344 6.9371 7.0251 7.0252 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.3499-0.3278 ( 5758 PWs) bands (ev): -37.4843 -37.4843 -37.4752 -37.4752 -18.7650 -18.7650 -18.7299 -18.7299 -18.4202 -18.4202 -18.3836 -18.3836 -18.2730 -18.2730 -18.2688 -18.2688 -10.7470 -10.7470 -10.7046 -10.7046 -8.4039 -8.4039 -8.3651 -8.3651 0.3137 0.3137 0.3812 0.3812 0.6092 0.6092 0.6632 0.6632 0.7916 0.7916 0.8322 0.8322 3.1198 3.1198 3.5800 3.5800 3.6447 3.6447 3.7901 3.7901 4.1260 4.1260 4.1634 4.1634 6.0367 6.0367 6.4699 6.4699 6.7308 6.7308 6.8690 6.8690 7.0198 7.0198 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1667-0.0000-0.0000 ( 5731 PWs) bands (ev): -37.4924 -37.4924 -37.4668 -37.4668 -18.8000 -18.7942 -18.6996 -18.6987 -18.4628 -18.4562 -18.3642 -18.3432 -18.2774 -18.2706 -18.2688 -18.2555 -10.9365 -10.9363 -10.6371 -10.6354 -8.2922 -8.2922 -8.1572 -8.1572 0.0742 0.0861 0.3195 0.3223 0.4778 0.4852 0.5943 0.6538 0.6761 0.7227 0.7512 0.7694 3.0217 3.0240 3.0782 3.0793 3.6473 3.6606 3.8067 3.8094 4.1086 4.1244 4.9580 4.9736 5.2596 5.2747 5.8685 5.8708 6.5132 6.5136 7.0974 7.1014 7.6293 7.6311 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 0.9937 0.9807 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1667-0.0000 0.1639 ( 5737 PWs) bands (ev): -37.4924 -37.4924 -37.4668 -37.4668 -18.8000 -18.7942 -18.6997 -18.6988 -18.4628 -18.4562 -18.3643 -18.3432 -18.2776 -18.2709 -18.2689 -18.2554 -10.9009 -10.9004 -10.6745 -10.6733 -8.2897 -8.2896 -8.1576 -8.1576 0.1212 0.1321 0.1727 0.1784 0.5414 0.5623 0.5977 0.6382 0.7162 0.7387 0.8095 0.8156 2.8701 2.8722 3.0716 3.0769 3.5442 3.5519 3.9461 3.9486 4.1556 4.1680 4.8611 4.8697 5.3318 5.3391 5.9032 5.9097 6.4974 6.4979 7.1223 7.1248 7.7861 7.7928 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1667-0.0000-0.3278 ( 5750 PWs) bands (ev): -37.4924 -37.4924 -37.4668 -37.4668 -18.8000 -18.7942 -18.6998 -18.6989 -18.4628 -18.4562 -18.3644 -18.3433 -18.2778 -18.2711 -18.2690 -18.2554 -10.8457 -10.8442 -10.7316 -10.7314 -8.2872 -8.2869 -8.1581 -8.1581 0.0797 0.0847 0.2021 0.2095 0.5216 0.5311 0.5964 0.6000 0.7339 0.7350 0.9095 0.9171 2.7360 2.7376 3.0801 3.0818 3.4665 3.4711 4.0348 4.0353 4.2098 4.2184 4.7614 4.7664 5.3922 5.3927 5.9395 5.9482 6.4821 6.4829 7.1469 7.1471 7.8547 7.8617 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1667 0.1749-0.0000 ( 5745 PWs) bands (ev): -37.4899 -37.4899 -37.4692 -37.4692 -18.7923 -18.7869 -18.7109 -18.7093 -18.4516 -18.4468 -18.3686 -18.3547 -18.2804 -18.2779 -18.2636 -18.2524 -10.8813 -10.8810 -10.6337 -10.6321 -8.3367 -8.3367 -8.2386 -8.2386 0.1545 0.1546 0.2403 0.2477 0.5271 0.5368 0.5908 0.5955 0.6490 0.6629 1.0634 1.0746 3.0930 3.0941 3.1808 3.1816 3.5833 3.5914 3.6784 3.6787 4.1905 4.2002 4.6993 4.7020 5.5128 5.5174 6.0398 6.0413 6.5565 6.5574 6.8765 6.8779 7.7170 7.7179 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1667 0.1749 0.1639 ( 5744 PWs) bands (ev): -37.4899 -37.4899 -37.4692 -37.4692 -18.7923 -18.7869 -18.7110 -18.7094 -18.4516 -18.4468 -18.3687 -18.3546 -18.2805 -18.2780 -18.2637 -18.2524 -10.8516 -10.8508 -10.6642 -10.6628 -8.3361 -8.3360 -8.2379 -8.2379 0.0434 0.0466 0.3149 0.3233 0.5290 0.5449 0.5790 0.6105 0.7332 0.7549 1.0284 1.0321 2.9076 2.9081 3.1927 3.1958 3.5185 3.5224 3.8123 3.8144 4.2453 4.2523 4.7221 4.7235 5.5215 5.5254 6.0310 6.0349 6.5353 6.5355 6.9335 6.9347 7.6822 7.6861 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1667 0.1749-0.3278 ( 5728 PWs) bands (ev): -37.4899 -37.4899 -37.4692 -37.4692 -18.7922 -18.7869 -18.7110 -18.7094 -18.4516 -18.4467 -18.3687 -18.3546 -18.2806 -18.2781 -18.2638 -18.2525 -10.8054 -10.8040 -10.7108 -10.7105 -8.3354 -8.3352 -8.2372 -8.2372 -0.0198 -0.0184 0.3548 0.3553 0.5423 0.5425 0.6140 0.6163 0.7944 0.8120 0.9876 1.0055 2.7629 2.7642 3.2082 3.2093 3.4732 3.4733 3.8896 3.8919 4.3088 4.3137 4.7159 4.7194 5.5339 5.5348 6.0230 6.0283 6.5328 6.5331 6.9829 6.9854 7.6797 7.6834 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1667 0.3499-0.0000 ( 5730 PWs) bands (ev): -37.4835 -37.4835 -37.4756 -37.4756 -18.7701 -18.7659 -18.7388 -18.7359 -18.4271 -18.4255 -18.3818 -18.3781 -18.2853 -18.2848 -18.2562 -18.2519 -10.7569 -10.7562 -10.6586 -10.6574 -8.4058 -8.4058 -8.3754 -8.3754 0.1494 0.1551 0.3541 0.3660 0.5042 0.5088 0.6026 0.6107 0.8250 0.8314 1.1285 1.1331 3.3863 3.3923 3.4252 3.4275 3.5463 3.5488 3.6790 3.6800 4.1775 4.1821 4.2462 4.2495 5.8202 5.8234 6.2527 6.2587 6.5273 6.5324 6.6572 6.6592 7.5271 7.5289 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1667 0.3499 0.1639 ( 5736 PWs) bands (ev): -37.4835 -37.4835 -37.4756 -37.4756 -18.7701 -18.7659 -18.7388 -18.7359 -18.4271 -18.4255 -18.3818 -18.3781 -18.2854 -18.2849 -18.2563 -18.2520 -10.7443 -10.7430 -10.6698 -10.6683 -8.4068 -8.4068 -8.3748 -8.3747 0.1499 0.1575 0.3766 0.4044 0.4222 0.4384 0.5972 0.6129 0.8665 0.8704 1.0914 1.0941 3.2649 3.2734 3.5065 3.5289 3.5515 3.5794 3.6928 3.6998 4.2007 4.2091 4.2613 4.2691 5.8774 5.8820 6.2796 6.2859 6.5327 6.5368 6.6777 6.6801 7.4716 7.4737 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1667 0.3499-0.3278 ( 5738 PWs) bands (ev): -37.4835 -37.4835 -37.4756 -37.4756 -18.7701 -18.7659 -18.7388 -18.7359 -18.4271 -18.4255 -18.3819 -18.3781 -18.2855 -18.2850 -18.2564 -18.2521 -10.7248 -10.7236 -10.6870 -10.6863 -8.4078 -8.4077 -8.3741 -8.3741 0.1621 0.1654 0.3351 0.3377 0.4904 0.4941 0.5333 0.5497 0.9099 0.9101 1.0504 1.0572 3.2027 3.2144 3.5400 3.5529 3.5893 3.5915 3.7074 3.7143 4.2321 4.2325 4.2780 4.2823 5.9155 5.9179 6.2942 6.2975 6.6226 6.6240 6.6513 6.6527 7.4212 7.4214 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3333-0.0000-0.0000 ( 5760 PWs) bands (ev): -37.4866 -37.4866 -37.4718 -37.4718 -18.7831 -18.7759 -18.7231 -18.7230 -18.4485 -18.4454 -18.3943 -18.3721 -18.2794 -18.2721 -18.2673 -18.2560 -10.8349 -10.8345 -10.6606 -10.6583 -8.2793 -8.2791 -8.2040 -8.2039 0.1647 0.2108 0.2552 0.2722 0.3581 0.3938 0.5994 0.6052 0.6470 0.6790 0.7003 0.7050 3.0701 3.0715 3.1276 3.1327 3.5867 3.5891 3.6680 3.6793 4.3124 4.3273 4.7750 4.7791 5.5160 5.5214 5.5944 5.5981 6.6991 6.6994 6.8511 6.8538 7.7380 7.7417 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3333-0.0000 0.1639 ( 5758 PWs) bands (ev): -37.4866 -37.4866 -37.4718 -37.4718 -18.7831 -18.7759 -18.7231 -18.7230 -18.4485 -18.4454 -18.3943 -18.3721 -18.2795 -18.2722 -18.2674 -18.2560 -10.8129 -10.8126 -10.6804 -10.6790 -8.2796 -8.2795 -8.2051 -8.2050 0.0517 0.0572 0.2427 0.2636 0.4340 0.4540 0.5716 0.5889 0.6865 0.6954 0.7664 0.7762 3.1052 3.1076 3.1280 3.1304 3.5669 3.5743 3.7772 3.7791 4.3136 4.3263 4.6935 4.6970 5.4000 5.4107 5.5882 5.6043 6.5938 6.5961 6.9237 6.9263 7.7999 7.8064 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3333-0.0000-0.3278 ( 5738 PWs) bands (ev): -37.4866 -37.4866 -37.4718 -37.4718 -18.7831 -18.7759 -18.7231 -18.7230 -18.4486 -18.4455 -18.3943 -18.3720 -18.2795 -18.2722 -18.2674 -18.2560 -10.7807 -10.7786 -10.7114 -10.7109 -8.2800 -8.2798 -8.2062 -8.2062 -0.0470 -0.0404 0.3227 0.3344 0.3763 0.4013 0.5397 0.5624 0.7166 0.7223 0.8473 0.8476 3.1120 3.1157 3.1731 3.1758 3.5516 3.5573 3.8724 3.8741 4.3172 4.3250 4.6152 4.6235 5.2700 5.2730 5.6094 5.6222 6.5114 6.5132 6.9602 6.9649 7.9236 7.9283 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3333 0.1749-0.0000 ( 5730 PWs) bands (ev): -37.4852 -37.4852 -37.4732 -37.4732 -18.7823 -18.7758 -18.7335 -18.7325 -18.4437 -18.4401 -18.3851 -18.3775 -18.2818 -18.2813 -18.2633 -18.2448 -10.7894 -10.7892 -10.6453 -10.6432 -8.3315 -8.3315 -8.2771 -8.2771 0.1861 0.2054 0.2511 0.2527 0.3794 0.3829 0.4451 0.4451 0.7442 0.7638 1.0374 1.0477 3.1134 3.1146 3.2038 3.2067 3.4787 3.4804 3.5154 3.5178 4.4314 4.4387 4.7437 4.7449 5.7002 5.7027 5.7116 5.7152 6.6920 6.6922 6.7117 6.7124 7.6858 7.6872 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3333 0.1749 0.1639 ( 5753 PWs) bands (ev): -37.4852 -37.4852 -37.4732 -37.4732 -18.7824 -18.7758 -18.7335 -18.7326 -18.4437 -18.4402 -18.3851 -18.3776 -18.2819 -18.2814 -18.2634 -18.2448 -10.7717 -10.7706 -10.6619 -10.6601 -8.3320 -8.3319 -8.2765 -8.2765 -0.0342 -0.0305 0.2366 0.2475 0.5099 0.5250 0.5557 0.5713 0.7468 0.7688 0.9978 1.0037 3.1444 3.1495 3.2217 3.2269 3.4675 3.4739 3.6092 3.6156 4.4429 4.4490 4.7060 4.7119 5.5262 5.5320 5.7370 5.7464 6.5889 6.5908 6.7656 6.7690 7.7544 7.7574 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3333 0.1749-0.3278 ( 5750 PWs) bands (ev): -37.4852 -37.4852 -37.4732 -37.4732 -18.7824 -18.7759 -18.7335 -18.7326 -18.4438 -18.4402 -18.3852 -18.3776 -18.2820 -18.2815 -18.2635 -18.2449 -10.7447 -10.7428 -10.6871 -10.6869 -8.3324 -8.3322 -8.2761 -8.2760 -0.1346 -0.1340 0.1777 0.1799 0.6022 0.6084 0.6771 0.6888 0.7382 0.7436 0.9488 0.9602 3.1553 3.1625 3.2920 3.2963 3.4465 3.4498 3.6965 3.7020 4.4594 4.4626 4.6644 4.6697 5.3914 5.3938 5.7350 5.7428 6.5245 6.5255 6.7790 6.7840 7.8570 7.8574 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3333 0.3499-0.0000 ( 5727 PWs) bands (ev): -37.4814 -37.4814 -37.4769 -37.4769 -18.7752 -18.7704 -18.7560 -18.7532 -18.4350 -18.4290 -18.3823 -18.3775 -18.2912 -18.2869 -18.2482 -18.2402 -10.6942 -10.6936 -10.6369 -10.6354 -8.4158 -8.4158 -8.3992 -8.3991 0.2277 0.2405 0.3027 0.3098 0.3818 0.3954 0.4278 0.4342 0.8937 0.9058 1.0902 1.0950 3.1867 3.1868 3.2828 3.2854 3.6088 3.6147 3.7207 3.7210 4.3483 4.3509 4.4001 4.4046 5.9629 5.9645 6.0455 6.0492 6.5063 6.5101 6.6347 6.6360 7.6868 7.6889 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3333 0.3499 0.1639 ( 5723 PWs) bands (ev): -37.4814 -37.4814 -37.4769 -37.4769 -18.7752 -18.7704 -18.7560 -18.7532 -18.4350 -18.4290 -18.3823 -18.3775 -18.2913 -18.2869 -18.2483 -18.2403 -10.6874 -10.6854 -10.6437 -10.6415 -8.4153 -8.4152 -8.3972 -8.3971 0.0694 0.0818 0.2145 0.2384 0.3909 0.3995 0.4812 0.4984 0.9962 1.0035 1.1334 1.1429 3.2403 3.2476 3.3533 3.3625 3.6210 3.6356 3.7432 3.7461 4.3510 4.3521 4.3946 4.3990 5.8442 5.8469 6.0510 6.0546 6.4378 6.4423 6.5893 6.5911 7.6913 7.6947 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3333 0.3499-0.3278 ( 5736 PWs) bands (ev): -37.4814 -37.4814 -37.4769 -37.4769 -18.7752 -18.7704 -18.7560 -18.7532 -18.4350 -18.4291 -18.3823 -18.3775 -18.2914 -18.2871 -18.2484 -18.2404 -10.6760 -10.6746 -10.6529 -10.6524 -8.4147 -8.4147 -8.3953 -8.3953 -0.0180 -0.0163 0.1383 0.1392 0.4390 0.4402 0.4650 0.4708 1.0958 1.0964 1.1717 1.1762 3.3012 3.3163 3.4284 3.4299 3.6316 3.6516 3.7701 3.7747 4.3488 4.3516 4.3926 4.3948 5.7333 5.7349 6.0441 6.0471 6.3935 6.3953 6.5215 6.5218 7.7047 7.7083 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.5000 0.0000 0.0000 ( 5750 PWs) bands (ev): -37.4790 -37.4790 -37.4790 -37.4790 -18.7549 -18.7549 -18.7510 -18.7510 -18.4246 -18.4246 -18.4150 -18.4150 -18.2755 -18.2755 -18.2610 -18.2610 -10.7280 -10.7280 -10.7264 -10.7264 -8.2507 -8.2507 -8.2505 -8.2505 0.1850 0.1850 0.2227 0.2227 0.4753 0.4753 0.5155 0.5155 0.6628 0.6628 0.6635 0.6635 3.1153 3.1153 3.1197 3.1197 3.5999 3.5999 3.6052 3.6052 4.5446 4.5446 4.5506 4.5506 5.5234 5.5234 5.5260 5.5260 6.7369 6.7369 6.7388 6.7388 7.9836 7.9839 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.5000 0.0000 0.1639 ( 5780 PWs) bands (ev): -37.4791 -37.4791 -37.4790 -37.4790 -18.7550 -18.7550 -18.7511 -18.7511 -18.4247 -18.4247 -18.4150 -18.4150 -18.2756 -18.2756 -18.2611 -18.2611 -10.7262 -10.7262 -10.7246 -10.7246 -8.2523 -8.2523 -8.2522 -8.2522 0.1279 0.1279 0.1494 0.1494 0.4595 0.4595 0.4838 0.4838 0.7330 0.7330 0.7461 0.7462 3.1564 3.1564 3.1606 3.1606 3.6762 3.6762 3.6814 3.6814 4.5021 4.5021 4.5140 4.5140 5.4396 5.4396 5.4517 5.4518 6.7154 6.7154 6.7197 6.7197 7.9311 7.9366 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.5000 0.0000-0.3278 ( 5732 PWs) bands (ev): -37.4790 -37.4790 -37.4790 -37.4790 -18.7549 -18.7549 -18.7510 -18.7510 -18.4247 -18.4247 -18.4150 -18.4150 -18.2756 -18.2756 -18.2610 -18.2610 -10.7245 -10.7245 -10.7228 -10.7228 -8.2540 -8.2540 -8.2539 -8.2539 0.0756 0.0756 0.0865 0.0865 0.4587 0.4587 0.4742 0.4742 0.7863 0.7863 0.7928 0.7928 3.1945 3.1945 3.1981 3.1981 3.7710 3.7710 3.7721 3.7721 4.4644 4.4644 4.4668 4.4668 5.3552 5.3552 5.3641 5.3641 6.6886 6.6886 6.6935 6.6935 7.8958 7.8958 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.5000 0.1749 0.0000 ( 5744 PWs) bands (ev): -37.4790 -37.4790 -37.4790 -37.4790 -18.7651 -18.7589 -18.7568 -18.7566 -18.4414 -18.4184 -18.4059 -18.3936 -18.2826 -18.2794 -18.2639 -18.2424 -10.6977 -10.6964 -10.6963 -10.6951 -8.3133 -8.3132 -8.3132 -8.3130 0.2033 0.2233 0.2350 0.2427 0.3165 0.3587 0.3607 0.3751 0.8750 0.9042 0.9445 0.9453 3.1541 3.1603 3.2049 3.2054 3.4414 3.4414 3.4423 3.4456 4.6055 4.6074 4.6398 4.6426 5.6756 5.6769 5.6778 5.6819 6.6907 6.6935 6.6951 6.6954 7.8625 7.8652 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.5000 0.1749 0.1639 ( 5734 PWs) bands (ev): -37.4790 -37.4790 -37.4790 -37.4790 -18.7651 -18.7589 -18.7568 -18.7566 -18.4415 -18.4184 -18.4059 -18.3936 -18.2826 -18.2795 -18.2640 -18.2425 -10.6966 -10.6959 -10.6944 -10.6936 -8.3155 -8.3153 -8.3116 -8.3114 0.0099 0.0220 0.0718 0.0896 0.5155 0.5304 0.5330 0.5579 0.8444 0.8875 0.9025 0.9331 3.2152 3.2402 3.2592 3.2854 3.4928 3.4972 3.5022 3.5023 4.5615 4.5950 4.6054 4.6466 5.5823 5.5833 5.5911 5.5985 6.6104 6.6124 6.6799 6.6801 7.8232 7.8253 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.5000 0.1749-0.3278 ( 5756 PWs) bands (ev): -37.4790 -37.4790 -37.4790 -37.4790 -18.7652 -18.7590 -18.7569 -18.7566 -18.4416 -18.4184 -18.4059 -18.3937 -18.2827 -18.2796 -18.2642 -18.2426 -10.6952 -10.6939 -10.6939 -10.6925 -8.3139 -8.3138 -8.3137 -8.3137 -0.0574 -0.0515 -0.0453 -0.0343 0.6233 0.6335 0.6412 0.6525 0.8377 0.8403 0.8856 0.8890 3.2811 3.2958 3.3216 3.3324 3.5597 3.5755 3.5785 3.5828 4.5548 4.5576 4.5962 4.5978 5.4959 5.4962 5.4983 5.5039 6.5875 6.5893 6.5893 6.5926 7.8791 7.8819 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.5000 0.3499 0.0000 ( 5724 PWs) bands (ev): -37.4790 -37.4790 -37.4790 -37.4790 -18.7738 -18.7697 -18.7681 -18.7661 -18.4382 -18.4267 -18.3878 -18.3765 -18.2919 -18.2850 -18.2464 -18.2365 -10.6449 -10.6443 -10.6426 -10.6421 -8.4166 -8.4165 -8.4165 -8.4164 0.2373 0.2560 0.2715 0.2786 0.3444 0.3614 0.3642 0.3739 0.9780 0.9997 1.0145 1.0174 3.1769 3.1775 3.1865 3.1873 3.6594 3.6662 3.6954 3.6970 4.4009 4.4036 4.4364 4.4426 6.0043 6.0096 6.0105 6.0120 6.5831 6.5890 6.5940 6.5952 7.6998 7.7030 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.5000 0.3499 0.1639 ( 5736 PWs) bands (ev): -37.4790 -37.4790 -37.4790 -37.4790 -18.7738 -18.7697 -18.7681 -18.7661 -18.4383 -18.4267 -18.3878 -18.3765 -18.2921 -18.2851 -18.2465 -18.2367 -10.6447 -10.6442 -10.6422 -10.6417 -8.4159 -8.4157 -8.4134 -8.4133 0.0700 0.0827 0.0966 0.1067 0.3806 0.3855 0.4578 0.4677 1.0582 1.0742 1.1203 1.1419 3.2599 3.2718 3.2791 3.2871 3.6914 3.7069 3.7289 3.7409 4.3927 4.3952 4.4317 4.4378 5.8948 5.8994 5.9009 5.9044 6.4860 6.4895 6.5069 6.5090 7.7342 7.7355 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.5000 0.3499-0.3278 ( 5728 PWs) bands (ev): -37.4790 -37.4790 -37.4790 -37.4790 -18.7738 -18.7697 -18.7681 -18.7660 -18.4383 -18.4267 -18.3878 -18.3765 -18.2921 -18.2852 -18.2466 -18.2367 -10.6443 -10.6437 -10.6420 -10.6415 -8.4127 -8.4127 -8.4127 -8.4125 -0.0337 -0.0227 -0.0121 -0.0015 0.4172 0.4210 0.4364 0.4442 1.1773 1.1788 1.1918 1.1931 3.3537 3.3710 3.3725 3.3766 3.7306 3.7547 3.7800 3.7826 4.3811 4.3845 4.4276 4.4292 5.7867 5.7897 5.7922 5.7928 6.4001 6.4042 6.4081 6.4089 7.7672 7.7689 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.1749-0.1639 ( 5751 PWs) bands (ev): -37.4917 -37.4917 -37.4678 -37.4678 -18.7928 -18.7928 -18.7012 -18.7012 -18.4506 -18.4506 -18.3550 -18.3550 -18.2732 -18.2731 -18.2637 -18.2635 -10.8852 -10.8851 -10.6702 -10.6701 -8.3363 -8.3362 -8.2217 -8.2216 0.1148 0.1151 0.3015 0.3053 0.5230 0.5235 0.6035 0.6091 0.8581 0.8599 0.9910 0.9928 2.7432 2.7443 3.1693 3.1735 3.5936 3.5940 4.0096 4.0097 4.1422 4.1457 4.6345 4.6371 5.4869 5.4907 6.2704 6.2765 6.5167 6.5168 7.0711 7.0716 7.3944 7.3945 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.3499-0.1639 ( 5737 PWs) bands (ev): -37.4843 -37.4843 -37.4752 -37.4752 -18.7649 -18.7649 -18.7298 -18.7298 -18.4202 -18.4202 -18.3835 -18.3835 -18.2728 -18.2728 -18.2687 -18.2687 -10.7696 -10.7696 -10.6842 -10.6841 -8.4024 -8.4024 -8.3649 -8.3649 0.1732 0.1739 0.3974 0.3975 0.6278 0.6288 0.6718 0.6743 0.7906 0.7908 0.9890 0.9913 3.2171 3.2225 3.5737 3.5802 3.6509 3.6517 3.7827 3.7837 4.0516 4.0677 4.1125 4.1282 5.8897 5.8948 6.3607 6.3619 6.7048 6.7049 6.9344 6.9371 7.0251 7.0252 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.1667 0.1749-0.1639 ( 5744 PWs) bands (ev): -37.4899 -37.4899 -37.4692 -37.4692 -18.7923 -18.7869 -18.7110 -18.7094 -18.4516 -18.4468 -18.3687 -18.3546 -18.2805 -18.2780 -18.2637 -18.2524 -10.8516 -10.8508 -10.6642 -10.6628 -8.3361 -8.3360 -8.2379 -8.2379 0.0434 0.0466 0.3149 0.3233 0.5290 0.5449 0.5790 0.6106 0.7332 0.7549 1.0284 1.0321 2.9076 2.9081 3.1927 3.1958 3.5185 3.5224 3.8123 3.8144 4.2453 4.2523 4.7221 4.7235 5.5215 5.5254 6.0310 6.0349 6.5353 6.5355 6.9335 6.9347 7.6822 7.6861 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.1667 0.3499-0.1639 ( 5736 PWs) bands (ev): -37.4835 -37.4835 -37.4756 -37.4756 -18.7701 -18.7659 -18.7388 -18.7359 -18.4271 -18.4255 -18.3818 -18.3781 -18.2854 -18.2849 -18.2563 -18.2520 -10.7443 -10.7430 -10.6698 -10.6683 -8.4068 -8.4068 -8.3748 -8.3747 0.1499 0.1575 0.3766 0.4045 0.4222 0.4384 0.5972 0.6129 0.8664 0.8704 1.0914 1.0941 3.2649 3.2734 3.5066 3.5289 3.5516 3.5794 3.6928 3.6998 4.2008 4.2091 4.2613 4.2691 5.8774 5.8820 6.2796 6.2859 6.5327 6.5368 6.6777 6.6801 7.4716 7.4737 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.3333 0.1749-0.1639 ( 5753 PWs) bands (ev): -37.4852 -37.4852 -37.4732 -37.4732 -18.7824 -18.7758 -18.7335 -18.7326 -18.4437 -18.4402 -18.3851 -18.3776 -18.2819 -18.2814 -18.2634 -18.2448 -10.7717 -10.7706 -10.6619 -10.6601 -8.3320 -8.3319 -8.2765 -8.2765 -0.0342 -0.0305 0.2366 0.2475 0.5099 0.5250 0.5558 0.5713 0.7468 0.7687 0.9978 1.0037 3.1444 3.1495 3.2217 3.2269 3.4675 3.4739 3.6092 3.6156 4.4429 4.4490 4.7060 4.7119 5.5262 5.5320 5.7370 5.7464 6.5889 6.5908 6.7656 6.7690 7.7544 7.7573 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.3333 0.3499-0.1639 ( 5723 PWs) bands (ev): -37.4814 -37.4814 -37.4769 -37.4769 -18.7752 -18.7704 -18.7560 -18.7532 -18.4350 -18.4290 -18.3823 -18.3775 -18.2913 -18.2869 -18.2483 -18.2403 -10.6874 -10.6854 -10.6437 -10.6415 -8.4153 -8.4152 -8.3972 -8.3971 0.0694 0.0818 0.2146 0.2384 0.3909 0.3996 0.4812 0.4984 0.9962 1.0035 1.1334 1.1429 3.2403 3.2476 3.3534 3.3626 3.6210 3.6356 3.7432 3.7461 4.3509 4.3521 4.3946 4.3990 5.8442 5.8469 6.0510 6.0546 6.4378 6.4423 6.5894 6.5911 7.6913 7.6947 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.5000 0.1749-0.1639 ( 5734 PWs) bands (ev): -37.4790 -37.4790 -37.4790 -37.4790 -18.7651 -18.7589 -18.7568 -18.7566 -18.4415 -18.4184 -18.4059 -18.3936 -18.2826 -18.2795 -18.2640 -18.2425 -10.6967 -10.6959 -10.6943 -10.6936 -8.3155 -8.3152 -8.3116 -8.3115 0.0100 0.0221 0.0717 0.0896 0.5154 0.5304 0.5331 0.5580 0.8443 0.8876 0.9025 0.9331 3.2152 3.2403 3.2591 3.2855 3.4928 3.4971 3.5022 3.5024 4.5615 4.5949 4.6055 4.6467 5.5822 5.5833 5.5911 5.5986 6.6104 6.6124 6.6799 6.6800 7.8230 7.8253 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.5000 0.3499-0.1639 ( 5736 PWs) bands (ev): -37.4790 -37.4790 -37.4790 -37.4790 -18.7738 -18.7697 -18.7681 -18.7661 -18.4383 -18.4267 -18.3878 -18.3765 -18.2921 -18.2851 -18.2465 -18.2367 -10.6447 -10.6442 -10.6422 -10.6417 -8.4159 -8.4157 -8.4134 -8.4134 0.0699 0.0827 0.0966 0.1067 0.3807 0.3856 0.4577 0.4677 1.0582 1.0742 1.1203 1.1420 3.2599 3.2717 3.2792 3.2872 3.6914 3.7069 3.7288 3.7410 4.3926 4.3953 4.4317 4.4378 5.8947 5.8994 5.9009 5.9044 6.4860 6.4895 6.5069 6.5090 7.7338 7.7356 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 the Fermi energy is 5.0270 ev ! total energy = -289.01917181 Ry Harris-Foulkes estimate = -289.01917181 Ry estimated scf accuracy < 1.4E-09 Ry The total energy is the sum of the following terms: one-electron contribution = -88.15025368 Ry hartree contribution = 59.12102705 Ry xc contribution = -67.58521840 Ry ewald contribution = -192.40472200 Ry smearing contrib. (-TS) = -0.00000478 Ry convergence has been achieved in 14 iterations Writing output data file CaCl2.save init_run : 12.66s CPU 23.12s WALL ( 1 calls) electrons : 312.87s CPU 323.82s WALL ( 1 calls) Called by init_run: wfcinit : 4.80s CPU 6.05s WALL ( 1 calls) potinit : 0.41s CPU 1.81s WALL ( 1 calls) Called by electrons: c_bands : 273.77s CPU 275.43s WALL ( 14 calls) sum_band : 31.95s CPU 32.46s WALL ( 14 calls) v_of_rho : 0.39s CPU 1.16s WALL ( 15 calls) v_h : 0.01s CPU 0.04s WALL ( 15 calls) v_xc : 0.37s CPU 0.77s WALL ( 15 calls) newd : 7.34s CPU 7.39s WALL ( 15 calls) mix_rho : 0.18s CPU 1.17s WALL ( 14 calls) Called by c_bands: init_us_2 : 0.43s CPU 0.68s WALL ( 1276 calls) cegterg : 261.85s CPU 263.36s WALL ( 616 calls) Called by sum_band: sum_band:bec : 4.30s CPU 4.50s WALL ( 616 calls) addusdens : 2.15s CPU 2.15s WALL ( 14 calls) Called by *egterg: h_psi : 128.31s CPU 131.00s WALL ( 3446 calls) s_psi : 18.08s CPU 18.25s WALL ( 3446 calls) g_psi : 0.22s CPU 0.25s WALL ( 2786 calls) cdiaghg : 80.35s CPU 79.78s WALL ( 3402 calls) cegterg:over : 16.82s CPU 16.04s WALL ( 2786 calls) cegterg:upda : 4.13s CPU 5.10s WALL ( 2786 calls) cegterg:last : 1.62s CPU 1.83s WALL ( 618 calls) Called by h_psi: h_psi:vloc : 95.45s CPU 97.18s WALL ( 3446 calls) h_psi:vnl : 32.70s CPU 33.53s WALL ( 3446 calls) add_vuspsi : 13.34s CPU 14.39s WALL ( 3446 calls) General routines calbec : 25.90s CPU 25.56s WALL ( 4062 calls) fft : 0.73s CPU 1.87s WALL ( 449 calls) ffts : 0.05s CPU 0.05s WALL ( 116 calls) fftw : 107.12s CPU 108.43s WALL ( 470820 calls) interpolate : 0.13s CPU 0.15s WALL ( 116 calls) Parallel routines fft_scatter : 64.85s CPU 65.45s WALL ( 471385 calls) PWSCF : 5m37.28s CPU 6m48.55s WALL This run was terminated on: 14: 8:45 16Jul2015 =------------------------------------------------------------------------------= JOB DONE. =------------------------------------------------------------------------------=