Program PWSCF v.5.4.0 starts on 21Mar2017 at 22:30:53 This program is part of the open-source Quantum ESPRESSO suite for quantum simulation of materials; please cite "P. Giannozzi et al., J. Phys.:Condens. Matter 21 395502 (2009); URL http://www.quantum-espresso.org", in publications or presentations arising from this work. More details at http://www.quantum-espresso.org/quote Parallel version (MPI & OpenMP), running on 144 processor cores Number of MPI processes: 72 Threads/MPI process: 2 R & G space division: proc/nbgrp/npool/nimage = 72 Waiting for input... Reading input from standard input Current dimensions of program PWSCF are: Max number of different atomic species (ntypx) = 10 Max number of k-points (npk) = 40000 Max angular momentum in pseudopotentials (lmaxx) = 3 Subspace diagonalization in iterative solution of the eigenvalue problem: one sub-group per band group will be used scalapack distributed-memory algorithm (size of sub-group: 6* 6 procs) Parallelization info -------------------- sticks: dense smooth PW G-vecs: dense smooth PW Min 24 20 5 1944 1442 211 Max 25 21 6 1961 1468 228 Sum 1761 1447 405 140405 104531 15721 bravais-lattice index = 14 lattice parameter (alat) = 7.6664 a.u. unit-cell volume = 2478.3563 (a.u.)^3 number of atoms/cell = 12 number of atomic types = 2 number of electrons = 72.00 number of Kohn-Sham states= 86 kinetic-energy cutoff = 46.0000 Ry charge density cutoff = 224.0000 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)= 7.666429 celldm(2)= 1.671966 celldm(3)= 3.289704 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 1.671966 0.000000 ) a(3) = ( 0.000000 0.000000 3.289704 ) reciprocal axes: (cart. coord. in units 2 pi/alat) b(1) = ( 1.000000 -0.000000 -0.000000 ) b(2) = ( 0.000000 0.598098 -0.000000 ) b(3) = ( 0.000000 0.000000 0.303979 ) PseudoPot. # 1 for Cl read from file: /users/gautes/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 Si read from file: /users/gautes/Pseudo/Si.rel-pbe-n-rrkjus_psl.1.0.0.UPF MD5 check sum: b835890840a210e39275f4497a2439d5 Pseudo is Ultrasoft + core correction, Zval = 4.0 Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9656 Using radial grid of 1141 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) Si 4.00 28.08550 Si( 1.00) 2 Sym. Ops. (no inversion) found ( 1 have fractional translation) (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 = 2 180 deg rotation - cart. axis [1,0,0] cryst. s( 2) = ( 1 0 0 ) f =( 0.5000000 ) ( 0 -1 0 ) ( -0.5000000 ) ( 0 0 -1 ) ( 0.0000000 ) cart. s( 2) = ( 1.0000000 -0.0000000 -0.0000000 ) f =( 0.5000000 ) ( 0.0000000 -1.0000000 0.0000000 ) ( -0.8359831 ) ( 0.0000000 0.0000000 -1.0000000 ) ( 0.0000000 ) double point group C_2 (2) there are 4 classes and 2 irreducible representations the character table: E -E C2 -C2 G_3 1.00 -1.00 0.00 0.00 G_4 1.00 -1.00 0.00 0.00 imaginary part E -E C2 -C2 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 and the name of the first element: E 1 identity -E -1 identity E C2 2 180 deg rotation - cart. axis [1,0,0] -C2 -2 180 deg rotation - cart. axis [1,0,0] E Cartesian axes number of k points= 28 Fermi-Dirac smearing, width (Ry)= 0.0010 cart. coord. in units 2pi/alat k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0119048 k( 2) = ( 0.0000000 0.0000000 0.1013262), wk = 0.0238095 k( 3) = ( 0.0000000 0.1495245 -0.0000000), wk = 0.0238095 k( 4) = ( 0.0000000 0.1495245 0.1013262), wk = 0.0238095 k( 5) = ( 0.0000000 -0.2990491 0.0000000), wk = 0.0119048 k( 6) = ( 0.0000000 -0.2990491 0.1013262), wk = 0.0238095 k( 7) = ( 0.1428571 -0.0000000 -0.0000000), wk = 0.0238095 k( 8) = ( 0.1428571 -0.0000000 0.1013262), wk = 0.0476190 k( 9) = ( 0.1428571 0.1495245 -0.0000000), wk = 0.0476190 k( 10) = ( 0.1428571 0.1495245 0.1013262), wk = 0.0476190 k( 11) = ( 0.1428571 -0.2990491 0.0000000), wk = 0.0238095 k( 12) = ( 0.1428571 -0.2990491 0.1013262), wk = 0.0476190 k( 13) = ( 0.2857143 -0.0000000 -0.0000000), wk = 0.0238095 k( 14) = ( 0.2857143 -0.0000000 0.1013262), wk = 0.0476190 k( 15) = ( 0.2857143 0.1495245 -0.0000000), wk = 0.0476190 k( 16) = ( 0.2857143 0.1495245 0.1013262), wk = 0.0476190 k( 17) = ( 0.2857143 -0.2990491 0.0000000), wk = 0.0238095 k( 18) = ( 0.2857143 -0.2990491 0.1013262), wk = 0.0476190 k( 19) = ( 0.4285714 -0.0000000 -0.0000000), wk = 0.0238095 k( 20) = ( 0.4285714 -0.0000000 0.1013262), wk = 0.0476190 k( 21) = ( 0.4285714 0.1495245 -0.0000000), wk = 0.0476190 k( 22) = ( 0.4285714 0.1495245 0.1013262), wk = 0.0476190 k( 23) = ( 0.4285714 -0.2990491 -0.0000000), wk = 0.0238095 k( 24) = ( 0.4285714 -0.2990491 0.1013262), wk = 0.0476190 k( 25) = ( 0.0000000 0.1495245 -0.1013262), wk = 0.0238095 k( 26) = ( -0.1428571 0.1495245 -0.1013262), wk = 0.0476190 k( 27) = ( -0.2857143 0.1495245 -0.1013262), wk = 0.0476190 k( 28) = ( -0.4285714 0.1495245 -0.1013262), wk = 0.0476190 cryst. coord. k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0119048 k( 2) = ( 0.0000000 0.0000000 0.3333333), wk = 0.0238095 k( 3) = ( 0.0000000 0.2500000 0.0000000), wk = 0.0238095 k( 4) = ( 0.0000000 0.2500000 0.3333333), wk = 0.0238095 k( 5) = ( 0.0000000 -0.5000000 -0.0000000), wk = 0.0119048 k( 6) = ( 0.0000000 -0.5000000 0.3333333), wk = 0.0238095 k( 7) = ( 0.1428571 0.0000000 0.0000000), wk = 0.0238095 k( 8) = ( 0.1428571 0.0000000 0.3333333), wk = 0.0476190 k( 9) = ( 0.1428571 0.2500000 0.0000000), wk = 0.0476190 k( 10) = ( 0.1428571 0.2500000 0.3333333), wk = 0.0476190 k( 11) = ( 0.1428571 -0.5000000 0.0000000), wk = 0.0238095 k( 12) = ( 0.1428571 -0.5000000 0.3333333), wk = 0.0476190 k( 13) = ( 0.2857143 0.0000000 0.0000000), wk = 0.0238095 k( 14) = ( 0.2857143 0.0000000 0.3333333), wk = 0.0476190 k( 15) = ( 0.2857143 0.2500000 0.0000000), wk = 0.0476190 k( 16) = ( 0.2857143 0.2500000 0.3333333), wk = 0.0476190 k( 17) = ( 0.2857143 -0.5000000 0.0000000), wk = 0.0238095 k( 18) = ( 0.2857143 -0.5000000 0.3333333), wk = 0.0476190 k( 19) = ( 0.4285714 0.0000000 0.0000000), wk = 0.0238095 k( 20) = ( 0.4285714 0.0000000 0.3333333), wk = 0.0476190 k( 21) = ( 0.4285714 0.2500000 0.0000000), wk = 0.0476190 k( 22) = ( 0.4285714 0.2500000 0.3333333), wk = 0.0476190 k( 23) = ( 0.4285714 -0.5000000 0.0000000), wk = 0.0238095 k( 24) = ( 0.4285714 -0.5000000 0.3333333), wk = 0.0476190 k( 25) = ( 0.0000000 0.2500000 -0.3333333), wk = 0.0238095 k( 26) = ( -0.1428571 0.2500000 -0.3333333), wk = 0.0476190 k( 27) = ( -0.2857143 0.2500000 -0.3333333), wk = 0.0476190 k( 28) = ( -0.4285714 0.2500000 -0.3333333), wk = 0.0476190 Dense grid: 140405 G-vectors FFT dimensions: ( 40, 64, 125) Smooth grid: 104531 G-vectors FFT dimensions: ( 36, 60, 120) Largest allocated arrays est. size (Mb) dimensions Kohn-Sham Wavefunctions 0.52 Mb ( 400, 86) NL pseudopotentials 1.25 Mb ( 200, 408) Each V/rho on FFT grid 0.08 Mb ( 5120) Each G-vector array 0.01 Mb ( 1961) G-vector shells 0.01 Mb ( 993) Largest temporary arrays est. size (Mb) dimensions Auxiliary wavefunctions 2.10 Mb ( 400, 344) Each subspace H/S matrix 0.05 Mb ( 57, 57) Each matrix 1.07 Mb ( 408, 2, 86) Arrays for rho mixing 0.62 Mb ( 5120, 8) Check: negative/imaginary core charge= -0.000003 0.000000 Initial potential from superposition of free atoms starting charge 71.99774, renormalised to 72.00000 Starting wfc are 96 randomized atomic wfcs total cpu time spent up to now is 7.7 secs per-process dynamical memory: 10.8 Mb Self-consistent Calculation iteration # 1 ecut= 46.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.00E-02, avg # of iterations = 3.0 Threshold (ethr) on eigenvalues was too large: Diagonalizing with lowered threshold Davidson diagonalization with overlap ethr = 3.99E-04, avg # of iterations = 2.2 total cpu time spent up to now is 35.2 secs total energy = -323.31015929 Ry Harris-Foulkes estimate = -323.42720234 Ry estimated scf accuracy < 0.27679225 Ry iteration # 2 ecut= 46.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.84E-04, avg # of iterations = 2.0 total cpu time spent up to now is 49.2 secs total energy = -323.33148867 Ry Harris-Foulkes estimate = -323.39422464 Ry estimated scf accuracy < 0.10965813 Ry iteration # 3 ecut= 46.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.52E-04, avg # of iterations = 2.5 total cpu time spent up to now is 63.4 secs total energy = -323.36111964 Ry Harris-Foulkes estimate = -323.37340832 Ry estimated scf accuracy < 0.02725598 Ry iteration # 4 ecut= 46.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.79E-05, avg # of iterations = 2.3 total cpu time spent up to now is 77.7 secs total energy = -323.36675284 Ry Harris-Foulkes estimate = -323.36698471 Ry estimated scf accuracy < 0.00070055 Ry iteration # 5 ecut= 46.00 Ry beta=0.70 Davidson diagonalization with overlap c_bands: 1 eigenvalues not converged ethr = 9.73E-07, avg # of iterations = 6.1 total cpu time spent up to now is 95.9 secs total energy = -323.36697039 Ry Harris-Foulkes estimate = -323.36698274 Ry estimated scf accuracy < 0.00002799 Ry iteration # 6 ecut= 46.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.89E-08, avg # of iterations = 2.5 total cpu time spent up to now is 110.3 secs total energy = -323.36697960 Ry Harris-Foulkes estimate = -323.36698070 Ry estimated scf accuracy < 0.00000341 Ry iteration # 7 ecut= 46.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 4.73E-09, avg # of iterations = 2.1 total cpu time spent up to now is 124.0 secs total energy = -323.36698053 Ry Harris-Foulkes estimate = -323.36698052 Ry estimated scf accuracy < 0.00000014 Ry iteration # 8 ecut= 46.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.95E-10, avg # of iterations = 3.0 total cpu time spent up to now is 139.4 secs total energy = -323.36698058 Ry Harris-Foulkes estimate = -323.36698058 Ry estimated scf accuracy < 0.00000002 Ry iteration # 9 ecut= 46.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.41E-11, avg # of iterations = 2.1 total cpu time spent up to now is 153.4 secs End of self-consistent calculation k = 0.0000 0.0000 0.0000 ( 13069 PWs) bands (ev): -14.4526 -14.4526 -14.3828 -14.3828 -14.1460 -14.1460 -14.1246 -14.1246 -13.8212 -13.8212 -13.7540 -13.7540 -13.7119 -13.7119 -13.6560 -13.6560 -7.7347 -7.7347 -7.6581 -7.6581 -5.2034 -5.2034 -5.0304 -5.0304 -3.8404 -3.8404 -3.7414 -3.7414 -3.1412 -3.1412 -3.1072 -3.1072 -2.7189 -2.7189 -2.5844 -2.5844 -2.2250 -2.2250 -2.1510 -2.1510 -1.5898 -1.5898 -1.4562 -1.4562 -1.3951 -1.3951 -1.3890 -1.3890 -1.2732 -1.2732 -1.2662 -1.2662 -1.2117 -1.2117 -1.0795 -1.0795 -1.0556 -1.0556 -0.9987 -0.9987 -0.9652 -0.9652 -0.8928 -0.8928 -0.8079 -0.8079 -0.7477 -0.7477 0.9575 0.9575 1.0468 1.0468 3.1381 3.1381 3.1899 3.1899 4.1171 4.1171 4.1895 4.1895 4.5179 4.5179 4.7374 4.7374 6.1292 6.1292 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 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 0.1013 ( 13060 PWs) bands (ev): -14.4372 -14.4372 -14.4027 -14.4027 -14.1395 -14.1395 -14.1283 -14.1283 -13.8057 -13.8057 -13.7717 -13.7717 -13.6959 -13.6959 -13.6681 -13.6681 -7.7156 -7.7156 -7.6774 -7.6773 -5.1633 -5.1632 -5.0771 -5.0770 -3.8244 -3.8243 -3.7769 -3.7767 -3.0926 -3.0921 -3.0769 -3.0763 -2.7162 -2.7155 -2.6430 -2.6420 -2.2081 -2.2078 -2.1712 -2.1710 -1.6043 -1.6042 -1.5186 -1.5169 -1.3815 -1.3760 -1.3485 -1.3441 -1.2691 -1.2639 -1.2572 -1.2552 -1.1802 -1.1796 -1.0756 -1.0753 -1.0294 -1.0233 -1.0066 -1.0023 -0.9755 -0.9748 -0.8622 -0.8588 -0.8506 -0.8473 -0.7932 -0.7843 0.9808 0.9808 1.0254 1.0254 3.1557 3.1558 3.1812 3.1812 4.1335 4.1335 4.1747 4.1748 4.5380 4.5381 4.6571 4.6572 6.3671 6.3672 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 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 0.1495-0.0000 ( 13066 PWs) bands (ev): -14.4166 -14.4166 -14.3555 -14.3555 -14.1792 -14.1792 -14.1500 -14.1500 -13.8152 -13.8152 -13.7561 -13.7561 -13.7183 -13.7183 -13.6694 -13.6694 -7.7023 -7.7023 -7.6458 -7.6458 -5.2030 -5.2029 -5.0741 -5.0741 -3.7722 -3.7721 -3.6595 -3.6594 -3.1867 -3.1866 -3.0781 -3.0778 -2.8019 -2.8018 -2.6064 -2.6064 -2.1723 -2.1722 -2.1127 -2.1124 -1.8138 -1.8135 -1.6916 -1.6901 -1.3829 -1.3724 -1.3326 -1.3205 -1.3065 -1.3047 -1.2199 -1.2121 -1.1754 -1.1747 -1.0883 -1.0796 -1.0057 -1.0031 -0.9850 -0.9790 -0.9306 -0.9288 -0.8788 -0.8721 -0.8235 -0.8144 -0.7627 -0.7593 1.0248 1.0250 1.0868 1.0870 3.1867 3.1867 3.2259 3.2259 4.2931 4.2932 4.3112 4.3113 4.4343 4.4344 4.5038 4.5038 6.3132 6.3135 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 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 0.1495 0.1013 ( 13072 PWs) bands (ev): -14.4027 -14.4027 -14.3723 -14.3723 -14.1724 -14.1724 -14.1574 -14.1574 -13.7983 -13.7983 -13.7662 -13.7662 -13.7089 -13.7089 -13.6823 -13.6823 -7.6880 -7.6880 -7.6598 -7.6598 -5.1728 -5.1728 -5.1085 -5.1085 -3.7504 -3.7503 -3.6945 -3.6944 -3.1629 -3.1626 -3.0919 -3.0916 -2.7529 -2.7524 -2.6449 -2.6445 -2.1585 -2.1581 -2.1288 -2.1282 -1.7876 -1.7866 -1.7268 -1.7254 -1.3665 -1.3576 -1.3329 -1.3225 -1.3074 -1.2975 -1.2478 -1.2458 -1.1047 -1.1026 -1.0596 -1.0575 -1.0236 -1.0182 -1.0029 -0.9969 -0.9140 -0.9099 -0.8766 -0.8661 -0.8567 -0.8432 -0.8067 -0.7990 1.0411 1.0412 1.0720 1.0722 3.2000 3.2000 3.2192 3.2193 4.2791 4.2793 4.3013 4.3014 4.4576 4.4577 4.5250 4.5251 6.3943 6.3947 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 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 = 0.0000-0.2990 0.0000 ( 13032 PWs) bands (ev): -14.3434 -14.3434 -14.3434 -14.3434 -14.2058 -14.2058 -14.2058 -14.2058 -13.7865 -13.7865 -13.7865 -13.7865 -13.7002 -13.7002 -13.7002 -13.7002 -7.6515 -7.6515 -7.6513 -7.6513 -5.1611 -5.1611 -5.1610 -5.1610 -3.6097 -3.6097 -3.6096 -3.6096 -3.2078 -3.2078 -3.2077 -3.2077 -2.7217 -2.7217 -2.7216 -2.7216 -2.0881 -2.0881 -2.0870 -2.0870 -1.8841 -1.8841 -1.8836 -1.8836 -1.4067 -1.4067 -1.4034 -1.4034 -1.3209 -1.3209 -1.3151 -1.3151 -1.0391 -1.0391 -1.0372 -1.0372 -0.9661 -0.9661 -0.9608 -0.9608 -0.8971 -0.8971 -0.8949 -0.8949 -0.8002 -0.8002 -0.7935 -0.7935 1.1071 1.1071 1.1074 1.1074 3.2494 3.2494 3.2497 3.2497 4.3214 4.3214 4.3215 4.3215 4.5006 4.5006 4.5008 4.5008 6.4576 6.4578 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 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 = 0.0000-0.2990 0.1013 ( 13080 PWs) bands (ev): -14.3404 -14.3404 -14.3404 -14.3404 -14.2115 -14.2115 -14.2115 -14.2115 -13.7727 -13.7727 -13.7727 -13.7727 -13.7114 -13.7114 -13.7113 -13.7113 -7.6511 -7.6511 -7.6509 -7.6509 -5.1621 -5.1621 -5.1620 -5.1620 -3.5950 -3.5950 -3.5949 -3.5949 -3.2546 -3.2545 -3.2545 -3.2544 -2.6779 -2.6778 -2.6777 -2.6777 -2.0878 -2.0878 -2.0873 -2.0872 -1.8847 -1.8846 -1.8843 -1.8842 -1.4141 -1.4141 -1.4103 -1.4102 -1.3114 -1.3113 -1.3061 -1.3061 -1.0107 -1.0106 -1.0079 -1.0078 -0.9681 -0.9681 -0.9604 -0.9603 -0.9155 -0.9154 -0.9145 -0.9145 -0.8274 -0.8274 -0.8226 -0.8226 1.1077 1.1077 1.1079 1.1080 3.2506 3.2506 3.2508 3.2508 4.3382 4.3383 4.3383 4.3383 4.5168 4.5169 4.5170 4.5170 6.4123 6.4124 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 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 = 0.1429-0.0000-0.0000 ( 13059 PWs) bands (ev): -14.4214 -14.4214 -14.3559 -14.3559 -14.1423 -14.1423 -14.1228 -14.1228 -13.8052 -13.8052 -13.7414 -13.7414 -13.7037 -13.7037 -13.6540 -13.6540 -7.6115 -7.6115 -7.5416 -7.5416 -5.2564 -5.2564 -5.1045 -5.1044 -3.7826 -3.7825 -3.6923 -3.6921 -3.1423 -3.1389 -3.1151 -3.1113 -2.7712 -2.7700 -2.6016 -2.6002 -2.5562 -2.5560 -2.4750 -2.4749 -1.8169 -1.8168 -1.6538 -1.6526 -1.4995 -1.4990 -1.3987 -1.3980 -1.3215 -1.3209 -1.2850 -1.2844 -1.2067 -1.2060 -1.1040 -1.1033 -1.0522 -1.0502 -1.0220 -1.0151 -1.0053 -1.0029 -0.9305 -0.9273 -0.8769 -0.8756 -0.7580 -0.7579 0.4968 0.4969 0.5790 0.5791 3.9599 3.9601 4.1707 4.1708 4.2874 4.2875 4.3800 4.3804 4.8054 4.8058 4.8416 4.8417 5.8506 5.8508 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 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 = 0.1429-0.0000 0.1013 ( 13026 PWs) bands (ev): -14.4069 -14.4069 -14.3745 -14.3745 -14.1364 -14.1364 -14.1263 -14.1262 -13.7902 -13.7902 -13.7580 -13.7580 -13.6896 -13.6896 -13.6649 -13.6649 -7.5941 -7.5941 -7.5591 -7.5591 -5.2208 -5.2207 -5.1450 -5.1449 -3.7684 -3.7682 -3.7252 -3.7249 -3.0995 -3.0970 -3.0851 -3.0826 -2.7600 -2.7590 -2.6684 -2.6667 -2.5369 -2.5367 -2.4967 -2.4961 -1.7998 -1.7998 -1.7152 -1.7145 -1.4678 -1.4665 -1.3975 -1.3955 -1.2944 -1.2792 -1.2572 -1.2427 -1.2077 -1.2018 -1.1138 -1.1024 -1.0701 -1.0643 -1.0162 -1.0094 -0.9618 -0.9565 -0.9302 -0.9260 -0.9073 -0.9030 -0.8193 -0.8168 0.5189 0.5190 0.5598 0.5599 4.0216 4.0218 4.1286 4.1287 4.3005 4.3007 4.3459 4.3462 4.7973 4.7975 4.8154 4.8155 6.0142 6.0146 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 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 = 0.1429 0.1495-0.0000 ( 13059 PWs) bands (ev): -14.3883 -14.3883 -14.3313 -14.3313 -14.1725 -14.1725 -14.1464 -14.1464 -13.7985 -13.7985 -13.7434 -13.7434 -13.7093 -13.7093 -13.6659 -13.6659 -7.5840 -7.5840 -7.5325 -7.5325 -5.2600 -5.2600 -5.1473 -5.1473 -3.7213 -3.7213 -3.6182 -3.6180 -3.1952 -3.1950 -3.0982 -3.0978 -2.8440 -2.8435 -2.6541 -2.6534 -2.5397 -2.5392 -2.4818 -2.4816 -1.8370 -1.8366 -1.7179 -1.7174 -1.4181 -1.4149 -1.4057 -1.3987 -1.3495 -1.3407 -1.2207 -1.2140 -1.1729 -1.1719 -1.1383 -1.1306 -1.1042 -1.1014 -1.0412 -1.0355 -0.9731 -0.9649 -0.9234 -0.9088 -0.8705 -0.8602 -0.7692 -0.7669 0.5102 0.5104 0.5727 0.5729 3.9887 3.9888 4.1482 4.1483 4.4218 4.4223 4.4738 4.4743 4.7077 4.7083 4.7766 4.7768 6.0262 6.0266 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 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 = 0.1429 0.1495 0.1013 ( 13058 PWs) bands (ev): -14.3753 -14.3753 -14.3469 -14.3469 -14.1664 -14.1664 -14.1530 -14.1530 -13.7826 -13.7826 -13.7528 -13.7528 -13.7012 -13.7012 -13.6775 -13.6775 -7.5711 -7.5711 -7.5453 -7.5453 -5.2333 -5.2333 -5.1771 -5.1770 -3.7018 -3.7017 -3.6508 -3.6506 -3.1774 -3.1771 -3.1130 -3.1125 -2.7928 -2.7921 -2.6891 -2.6884 -2.5260 -2.5255 -2.4976 -2.4971 -1.8123 -1.8119 -1.7535 -1.7530 -1.4229 -1.4208 -1.4005 -1.3973 -1.3042 -1.3007 -1.2297 -1.2284 -1.1661 -1.1652 -1.1220 -1.1184 -1.0854 -1.0808 -1.0208 -1.0149 -0.9856 -0.9828 -0.9382 -0.9303 -0.8792 -0.8740 -0.8176 -0.8135 0.5280 0.5281 0.5592 0.5594 4.0367 4.0369 4.1158 4.1159 4.4305 4.4310 4.4554 4.4559 4.7352 4.7356 4.7681 4.7683 6.0918 6.0925 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 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 = 0.1429-0.2990 0.0000 ( 13080 PWs) bands (ev): -14.3211 -14.3211 -14.3211 -14.3211 -14.1969 -14.1969 -14.1969 -14.1969 -13.7714 -13.7714 -13.7713 -13.7713 -13.6930 -13.6930 -13.6930 -13.6930 -7.5400 -7.5400 -7.5398 -7.5398 -5.2275 -5.2275 -5.2274 -5.2274 -3.5801 -3.5801 -3.5795 -3.5795 -3.2133 -3.2133 -3.2125 -3.2125 -2.7804 -2.7804 -2.7784 -2.7784 -2.5278 -2.5278 -2.5267 -2.5267 -1.7105 -1.7105 -1.7093 -1.7093 -1.4769 -1.4769 -1.4739 -1.4739 -1.3409 -1.3409 -1.3297 -1.3297 -1.1791 -1.1790 -1.1724 -1.1724 -0.9940 -0.9940 -0.9761 -0.9761 -0.9479 -0.9479 -0.9395 -0.9395 -0.8025 -0.8025 -0.7941 -0.7941 0.5394 0.5394 0.5409 0.5409 4.0602 4.0602 4.0606 4.0606 4.5623 4.5624 4.5630 4.5631 4.7213 4.7214 4.7220 4.7222 6.1793 6.1797 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 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 = 0.1429-0.2990 0.1013 ( 13072 PWs) bands (ev): -14.3183 -14.3183 -14.3183 -14.3183 -14.2019 -14.2019 -14.2019 -14.2019 -13.7589 -13.7589 -13.7589 -13.7589 -13.7032 -13.7032 -13.7032 -13.7032 -7.5396 -7.5396 -7.5394 -7.5394 -5.2281 -5.2281 -5.2280 -5.2280 -3.5669 -3.5669 -3.5666 -3.5666 -3.2600 -3.2600 -3.2595 -3.2595 -2.7350 -2.7350 -2.7338 -2.7338 -2.5283 -2.5282 -2.5276 -2.5276 -1.7118 -1.7118 -1.7111 -1.7111 -1.4889 -1.4889 -1.4867 -1.4866 -1.3242 -1.3241 -1.3171 -1.3171 -1.1475 -1.1474 -1.1429 -1.1429 -1.0117 -1.0117 -1.0011 -1.0011 -0.9465 -0.9465 -0.9424 -0.9424 -0.8284 -0.8284 -0.8233 -0.8233 0.5435 0.5435 0.5442 0.5443 4.0734 4.0735 4.0736 4.0737 4.5673 4.5674 4.5682 4.5683 4.7315 4.7316 4.7322 4.7323 6.1611 6.1615 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 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 = 0.2857-0.0000-0.0000 ( 13038 PWs) bands (ev): -14.3409 -14.3409 -14.2880 -14.2880 -14.1414 -14.1413 -14.1279 -14.1279 -13.7637 -13.7637 -13.7113 -13.7113 -13.6869 -13.6869 -13.6541 -13.6541 -7.2510 -7.2510 -7.2003 -7.2003 -5.5059 -5.5059 -5.4078 -5.4077 -3.6252 -3.6249 -3.5627 -3.5620 -3.1782 -3.1709 -3.1555 -3.1470 -3.1041 -3.1038 -2.9934 -2.9930 -2.9431 -2.9410 -2.7347 -2.7332 -2.0689 -2.0686 -1.8808 -1.8797 -1.6831 -1.6830 -1.5879 -1.5877 -1.5580 -1.5578 -1.4371 -1.4371 -1.4039 -1.4023 -1.3364 -1.3360 -1.1004 -1.0990 -1.0577 -1.0525 -0.9660 -0.9612 -0.8835 -0.8759 -0.7916 -0.7816 -0.7366 -0.7338 -0.0404 -0.0402 0.0085 0.0093 4.5242 4.5267 4.6147 4.6190 4.7024 4.7029 4.8116 4.8131 5.2665 5.2666 5.7191 5.7193 6.5024 6.5027 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 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 = 0.2857-0.0000 0.1013 ( 13038 PWs) bands (ev): -14.3291 -14.3291 -14.3029 -14.3029 -14.1372 -14.1372 -14.1303 -14.1303 -13.7509 -13.7509 -13.7248 -13.7248 -13.6777 -13.6777 -13.6614 -13.6614 -7.2383 -7.2383 -7.2130 -7.2130 -5.4823 -5.4822 -5.4333 -5.4332 -3.6177 -3.6173 -3.5885 -3.5880 -3.1519 -3.1475 -3.1338 -3.1303 -3.0695 -3.0658 -3.0157 -3.0145 -2.9240 -2.9224 -2.8111 -2.8104 -2.0306 -2.0304 -1.9381 -1.9376 -1.6419 -1.6407 -1.5565 -1.5475 -1.5381 -1.5295 -1.4520 -1.4507 -1.4344 -1.4336 -1.3447 -1.3426 -1.0632 -1.0610 -1.0207 -1.0143 -0.9989 -0.9912 -0.8728 -0.8660 -0.8315 -0.8242 -0.7743 -0.7721 -0.0232 -0.0230 0.0011 0.0016 4.5567 4.5583 4.6055 4.6079 4.7126 4.7129 4.7664 4.7674 5.4064 5.4066 5.6308 5.6310 6.4598 6.4834 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 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 = 0.2857 0.1495-0.0000 ( 13054 PWs) bands (ev): -14.3166 -14.3166 -14.2713 -14.2713 -14.1626 -14.1626 -14.1454 -14.1454 -13.7565 -13.7565 -13.7135 -13.7135 -13.6902 -13.6902 -13.6616 -13.6616 -7.2375 -7.2375 -7.2004 -7.2004 -5.5195 -5.5195 -5.4479 -5.4479 -3.5865 -3.5863 -3.5137 -3.5130 -3.2499 -3.2489 -3.2062 -3.2054 -3.0564 -3.0532 -2.9925 -2.9898 -2.9833 -2.9798 -2.8170 -2.8164 -1.9380 -1.9377 -1.8037 -1.8034 -1.6017 -1.5990 -1.5631 -1.5596 -1.5174 -1.5162 -1.3944 -1.3939 -1.3326 -1.3304 -1.2881 -1.2873 -1.1036 -1.0998 -1.0349 -1.0152 -0.9950 -0.9753 -0.9209 -0.9168 -0.8734 -0.8701 -0.7908 -0.7885 -0.1289 -0.1284 -0.0786 -0.0783 4.5083 4.5112 4.5494 4.5529 4.7262 4.7264 4.8060 4.8070 5.4393 5.4398 5.7066 5.7069 6.4987 6.4997 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 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 = 0.2857 0.1495 0.1013 ( 13043 PWs) bands (ev): -14.3062 -14.3062 -14.2836 -14.2836 -14.1584 -14.1584 -14.1495 -14.1495 -13.7440 -13.7440 -13.7208 -13.7208 -13.6856 -13.6856 -13.6696 -13.6696 -7.2282 -7.2281 -7.2096 -7.2096 -5.5021 -5.5020 -5.4663 -5.4662 -3.5749 -3.5746 -3.5392 -3.5387 -3.2500 -3.2492 -3.2117 -3.2110 -3.0423 -3.0402 -3.0105 -3.0073 -2.9312 -2.9305 -2.8404 -2.8396 -1.9128 -1.9126 -1.8468 -1.8465 -1.5849 -1.5821 -1.5716 -1.5690 -1.4573 -1.4560 -1.4009 -1.3995 -1.3423 -1.3412 -1.3068 -1.3056 -1.0786 -1.0770 -1.0331 -1.0277 -0.9859 -0.9793 -0.9407 -0.9357 -0.8737 -0.8699 -0.8303 -0.8267 -0.1095 -0.1094 -0.0834 -0.0832 4.5352 4.5370 4.5583 4.5603 4.7398 4.7400 4.7822 4.7828 5.5051 5.5054 5.6409 5.6412 6.4860 6.4947 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 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 = 0.2857-0.2990 0.0000 ( 13048 PWs) bands (ev): -14.2668 -14.2668 -14.2668 -14.2668 -14.1801 -14.1801 -14.1800 -14.1800 -13.7348 -13.7348 -13.7348 -13.7348 -13.6788 -13.6788 -13.6788 -13.6788 -7.2122 -7.2122 -7.2120 -7.2120 -5.5106 -5.5106 -5.5105 -5.5104 -3.5123 -3.5123 -3.5108 -3.5108 -3.2440 -3.2440 -3.2418 -3.2418 -3.0541 -3.0541 -3.0523 -3.0522 -2.9486 -2.9486 -2.9469 -2.9468 -1.6644 -1.6644 -1.6630 -1.6630 -1.5757 -1.5757 -1.5701 -1.5701 -1.4261 -1.4261 -1.3951 -1.3951 -1.3747 -1.3747 -1.3729 -1.3729 -1.0506 -1.0506 -1.0374 -1.0374 -0.9693 -0.9693 -0.9662 -0.9661 -0.8269 -0.8269 -0.8165 -0.8165 -0.2289 -0.2289 -0.2246 -0.2246 4.5026 4.5026 4.5028 4.5029 4.7946 4.7946 4.7951 4.7951 5.6000 5.6001 5.6012 5.6013 6.4722 6.4739 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 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 = 0.2857-0.2990 0.1013 ( 13064 PWs) bands (ev): -14.2645 -14.2645 -14.2645 -14.2645 -14.1836 -14.1836 -14.1836 -14.1836 -13.7260 -13.7260 -13.7260 -13.7260 -13.6865 -13.6865 -13.6865 -13.6865 -7.2120 -7.2120 -7.2118 -7.2118 -5.5106 -5.5106 -5.5105 -5.5105 -3.5036 -3.5036 -3.5027 -3.5027 -3.2915 -3.2915 -3.2902 -3.2902 -3.0497 -3.0496 -3.0486 -3.0484 -2.9026 -2.9025 -2.9014 -2.9014 -1.6616 -1.6616 -1.6602 -1.6602 -1.6083 -1.6082 -1.6044 -1.6044 -1.3951 -1.3951 -1.3793 -1.3793 -1.3428 -1.3428 -1.3422 -1.3422 -1.0765 -1.0765 -1.0681 -1.0681 -0.9799 -0.9799 -0.9774 -0.9773 -0.8370 -0.8370 -0.8316 -0.8316 -0.2121 -0.2121 -0.2101 -0.2101 4.5194 4.5194 4.5195 4.5196 4.7986 4.7986 4.7989 4.7989 5.5877 5.5878 5.5884 5.5885 6.4614 6.4616 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 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 = 0.4286-0.0000-0.0000 ( 13084 PWs) bands (ev): -14.2449 -14.2449 -14.2107 -14.2107 -14.1708 -14.1707 -14.1550 -14.1550 -13.7143 -13.7143 -13.6823 -13.6823 -13.6821 -13.6821 -13.6653 -13.6653 -6.6894 -6.6893 -6.6648 -6.6647 -6.0404 -6.0404 -5.9994 -5.9993 -3.4190 -3.4174 -3.3899 -3.3888 -3.3469 -3.3455 -3.2893 -3.2854 -3.2506 -3.2444 -3.1829 -3.1805 -3.1596 -3.1590 -3.0100 -3.0093 -2.0743 -2.0738 -1.9190 -1.9186 -1.8980 -1.8980 -1.7990 -1.7987 -1.7305 -1.7293 -1.6218 -1.6212 -1.5859 -1.5843 -1.5619 -1.5617 -1.0851 -1.0828 -1.0733 -1.0702 -0.9272 -0.9235 -0.8527 -0.8460 -0.6667 -0.6595 -0.5707 -0.5688 -0.3861 -0.3820 -0.3660 -0.3636 4.6402 4.6407 4.8282 4.8283 4.9090 4.9098 5.2443 5.2448 5.2761 5.2764 5.2997 5.3001 5.9125 5.9130 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 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 = 0.4286-0.0000 0.1013 ( 13079 PWs) bands (ev): -14.2376 -14.2376 -14.2209 -14.2209 -14.1655 -14.1654 -14.1580 -14.1580 -13.7067 -13.7067 -13.6913 -13.6913 -13.6768 -13.6768 -13.6688 -13.6688 -6.6833 -6.6832 -6.6709 -6.6708 -6.0303 -6.0302 -6.0098 -6.0096 -3.4250 -3.4239 -3.4135 -3.4125 -3.3269 -3.3258 -3.2750 -3.2702 -3.2179 -3.2076 -3.1853 -3.1807 -3.1574 -3.1566 -3.0667 -3.0665 -2.0377 -2.0368 -1.9550 -1.9546 -1.8608 -1.8605 -1.7891 -1.7867 -1.7028 -1.7016 -1.6544 -1.6531 -1.5993 -1.5979 -1.5700 -1.5686 -1.0533 -1.0499 -1.0252 -1.0210 -0.9717 -0.9694 -0.9038 -0.9015 -0.6534 -0.6509 -0.6092 -0.6077 -0.3623 -0.3604 -0.3549 -0.3534 4.7098 4.7101 4.8412 4.8414 4.9405 4.9409 5.1474 5.1477 5.2745 5.2752 5.2881 5.2886 5.9209 5.9224 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 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 = 0.4286 0.1495-0.0000 ( 13050 PWs) bands (ev): -14.2341 -14.2341 -14.2064 -14.2064 -14.1757 -14.1757 -14.1635 -14.1635 -13.7099 -13.7099 -13.6883 -13.6883 -13.6783 -13.6783 -13.6680 -13.6680 -6.6950 -6.6950 -6.6774 -6.6774 -6.0574 -6.0574 -6.0282 -6.0281 -3.4280 -3.4235 -3.4060 -3.3966 -3.3533 -3.3496 -3.3364 -3.3325 -3.2601 -3.2548 -3.1820 -3.1776 -3.1436 -3.1391 -3.0550 -3.0536 -1.9197 -1.9188 -1.8275 -1.8256 -1.7852 -1.7803 -1.7733 -1.7674 -1.6117 -1.6104 -1.5627 -1.5604 -1.5263 -1.5230 -1.4592 -1.4575 -1.0619 -1.0603 -1.0128 -1.0080 -0.9294 -0.9223 -0.8634 -0.8512 -0.7943 -0.7778 -0.7520 -0.7466 -0.5344 -0.5302 -0.5102 -0.5075 4.6863 4.6864 4.8622 4.8629 4.9428 4.9439 5.1758 5.1791 5.2177 5.2208 5.2554 5.2559 5.7597 5.7608 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 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 = 0.4286 0.1495 0.1013 ( 13057 PWs) bands (ev): -14.2278 -14.2278 -14.2142 -14.2142 -14.1721 -14.1721 -14.1661 -14.1661 -13.7029 -13.7029 -13.6901 -13.6901 -13.6791 -13.6791 -13.6718 -13.6718 -6.6905 -6.6905 -6.6817 -6.6817 -6.0502 -6.0501 -6.0356 -6.0355 -3.4334 -3.4310 -3.4240 -3.4211 -3.3688 -3.3674 -3.3379 -3.3375 -3.2214 -3.2202 -3.1718 -3.1693 -3.1247 -3.1242 -3.0646 -3.0635 -1.9106 -1.9101 -1.8642 -1.8633 -1.7522 -1.7494 -1.7379 -1.7370 -1.6211 -1.6199 -1.5799 -1.5775 -1.5163 -1.5144 -1.4755 -1.4747 -1.0415 -1.0388 -1.0020 -0.9945 -0.9710 -0.9633 -0.9152 -0.9127 -0.7721 -0.7694 -0.7481 -0.7454 -0.5114 -0.5106 -0.4930 -0.4925 4.7418 4.7420 4.8303 4.8305 5.0026 5.0032 5.1337 5.1353 5.2053 5.2069 5.2333 5.2339 5.7734 5.7783 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 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 = 0.4286-0.2990-0.0000 ( 13020 PWs) bands (ev): -14.2112 -14.2112 -14.2112 -14.2112 -14.1777 -14.1777 -14.1777 -14.1777 -13.6991 -13.6991 -13.6991 -13.6991 -13.6734 -13.6734 -13.6734 -13.6734 -6.6953 -6.6953 -6.6951 -6.6951 -6.0654 -6.0654 -6.0653 -6.0653 -3.4404 -3.4404 -3.4383 -3.4382 -3.3307 -3.3307 -3.3273 -3.3273 -3.2215 -3.2215 -3.2169 -3.2169 -3.1436 -3.1435 -3.1411 -3.1410 -1.7427 -1.7427 -1.7409 -1.7409 -1.7064 -1.7064 -1.7058 -1.7058 -1.4181 -1.4181 -1.4105 -1.4105 -1.3716 -1.3716 -1.3640 -1.3640 -0.9993 -0.9992 -0.9926 -0.9925 -0.9760 -0.9760 -0.9657 -0.9656 -0.8861 -0.8861 -0.8710 -0.8710 -0.7622 -0.7622 -0.7524 -0.7524 4.7626 4.7626 4.7630 4.7630 5.0886 5.0886 5.0960 5.0960 5.1704 5.1704 5.1785 5.1785 5.7022 5.7024 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 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 = 0.4286-0.2990 0.1013 ( 13064 PWs) bands (ev): -14.2094 -14.2094 -14.2094 -14.2094 -14.1798 -14.1798 -14.1798 -14.1798 -13.6943 -13.6943 -13.6943 -13.6943 -13.6779 -13.6779 -13.6779 -13.6779 -6.6951 -6.6951 -6.6949 -6.6949 -6.0655 -6.0655 -6.0653 -6.0653 -3.4480 -3.4480 -3.4467 -3.4467 -3.3677 -3.3677 -3.3662 -3.3662 -3.2043 -3.2042 -3.2024 -3.2023 -3.1007 -3.1007 -3.0994 -3.0993 -1.7468 -1.7468 -1.7452 -1.7451 -1.7260 -1.7260 -1.7247 -1.7246 -1.3916 -1.3916 -1.3868 -1.3868 -1.3567 -1.3567 -1.3529 -1.3529 -1.0537 -1.0537 -1.0494 -1.0494 -1.0284 -1.0284 -1.0208 -1.0208 -0.8480 -0.8480 -0.8415 -0.8415 -0.7097 -0.7096 -0.7062 -0.7061 4.7699 4.7699 4.7702 4.7702 5.0949 5.0949 5.0993 5.0993 5.1657 5.1657 5.1704 5.1704 5.6988 5.6989 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 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 0.1495-0.1013 ( 13072 PWs) bands (ev): -14.4027 -14.4027 -14.3723 -14.3723 -14.1724 -14.1724 -14.1574 -14.1574 -13.7983 -13.7983 -13.7662 -13.7662 -13.7089 -13.7089 -13.6823 -13.6823 -7.6880 -7.6880 -7.6598 -7.6598 -5.1728 -5.1728 -5.1085 -5.1085 -3.7504 -3.7503 -3.6946 -3.6944 -3.1629 -3.1626 -3.0919 -3.0916 -2.7529 -2.7524 -2.6450 -2.6445 -2.1585 -2.1581 -2.1288 -2.1282 -1.7876 -1.7866 -1.7268 -1.7254 -1.3665 -1.3576 -1.3329 -1.3225 -1.3074 -1.2976 -1.2478 -1.2458 -1.1046 -1.1025 -1.0596 -1.0574 -1.0236 -1.0182 -1.0029 -0.9969 -0.9140 -0.9099 -0.8766 -0.8661 -0.8567 -0.8432 -0.8067 -0.7990 1.0411 1.0412 1.0720 1.0722 3.2000 3.2000 3.2192 3.2192 4.2790 4.2791 4.3015 4.3015 4.4576 4.4577 4.5250 4.5251 6.3942 6.3948 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 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 =-0.1429 0.1495-0.1013 ( 13058 PWs) bands (ev): -14.3753 -14.3753 -14.3469 -14.3469 -14.1664 -14.1664 -14.1530 -14.1530 -13.7826 -13.7826 -13.7528 -13.7528 -13.7012 -13.7012 -13.6775 -13.6775 -7.5711 -7.5711 -7.5453 -7.5453 -5.2333 -5.2333 -5.1771 -5.1770 -3.7018 -3.7017 -3.6508 -3.6506 -3.1774 -3.1771 -3.1130 -3.1126 -2.7928 -2.7921 -2.6891 -2.6884 -2.5261 -2.5255 -2.4976 -2.4971 -1.8123 -1.8119 -1.7535 -1.7530 -1.4228 -1.4207 -1.4005 -1.3973 -1.3042 -1.3007 -1.2297 -1.2284 -1.1661 -1.1651 -1.1220 -1.1184 -1.0853 -1.0808 -1.0208 -1.0149 -0.9856 -0.9827 -0.9382 -0.9303 -0.8792 -0.8740 -0.8176 -0.8135 0.5280 0.5281 0.5592 0.5594 4.0367 4.0369 4.1158 4.1159 4.4305 4.4310 4.4554 4.4559 4.7352 4.7356 4.7681 4.7683 6.0914 6.0919 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 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 =-0.2857 0.1495-0.1013 ( 13043 PWs) bands (ev): -14.3062 -14.3062 -14.2836 -14.2836 -14.1584 -14.1584 -14.1495 -14.1495 -13.7440 -13.7440 -13.7208 -13.7208 -13.6856 -13.6856 -13.6696 -13.6696 -7.2282 -7.2281 -7.2096 -7.2096 -5.5021 -5.5020 -5.4663 -5.4662 -3.5749 -3.5746 -3.5392 -3.5387 -3.2500 -3.2492 -3.2117 -3.2111 -3.0422 -3.0401 -3.0105 -3.0074 -2.9312 -2.9304 -2.8405 -2.8397 -1.9128 -1.9126 -1.8468 -1.8465 -1.5849 -1.5821 -1.5716 -1.5690 -1.4573 -1.4560 -1.4009 -1.3995 -1.3422 -1.3412 -1.3068 -1.3057 -1.0786 -1.0770 -1.0331 -1.0277 -0.9859 -0.9793 -0.9407 -0.9358 -0.8737 -0.8698 -0.8303 -0.8267 -0.1096 -0.1094 -0.0834 -0.0832 4.5352 4.5370 4.5583 4.5603 4.7397 4.7400 4.7822 4.7828 5.5050 5.5054 5.6409 5.6412 6.4941 6.4961 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 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 =-0.4286 0.1495-0.1013 ( 13057 PWs) bands (ev): -14.2278 -14.2278 -14.2142 -14.2142 -14.1721 -14.1721 -14.1661 -14.1661 -13.7029 -13.7029 -13.6901 -13.6901 -13.6791 -13.6791 -13.6718 -13.6718 -6.6905 -6.6905 -6.6817 -6.6817 -6.0502 -6.0501 -6.0356 -6.0355 -3.4334 -3.4310 -3.4240 -3.4211 -3.3687 -3.3674 -3.3380 -3.3375 -3.2213 -3.2202 -3.1718 -3.1693 -3.1247 -3.1242 -3.0647 -3.0635 -1.9106 -1.9101 -1.8642 -1.8633 -1.7522 -1.7494 -1.7379 -1.7369 -1.6211 -1.6199 -1.5799 -1.5775 -1.5163 -1.5144 -1.4755 -1.4747 -1.0415 -1.0389 -1.0020 -0.9945 -0.9710 -0.9633 -0.9152 -0.9127 -0.7722 -0.7695 -0.7481 -0.7454 -0.5115 -0.5107 -0.4929 -0.4925 4.7418 4.7419 4.8303 4.8305 5.0026 5.0032 5.1337 5.1353 5.2052 5.2069 5.2333 5.2340 5.7731 5.7754 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 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 2.5906 ev ! total energy = -323.36698059 Ry Harris-Foulkes estimate = -323.36698059 Ry estimated scf accuracy < 4.8E-09 Ry The total energy is the sum of the following terms: one-electron contribution = -79.17058187 Ry hartree contribution = 64.66948428 Ry xc contribution = -110.98537958 Ry ewald contribution = -197.88050341 Ry smearing contrib. (-TS) = 0.00000000 Ry convergence has been achieved in 9 iterations Writing output data file SiCl2.save init_run : 10.76s CPU 5.68s WALL ( 1 calls) electrons : 247.78s CPU 145.69s WALL ( 1 calls) Called by init_run: wfcinit : 9.48s CPU 4.93s WALL ( 1 calls) potinit : 0.16s CPU 0.09s WALL ( 1 calls) Called by electrons: c_bands : 197.06s CPU 119.31s WALL ( 10 calls) sum_band : 44.90s CPU 23.30s WALL ( 10 calls) v_of_rho : 0.17s CPU 0.09s WALL ( 10 calls) v_h : 0.00s CPU 0.01s WALL ( 10 calls) v_xc : 0.16s CPU 0.08s WALL ( 10 calls) newd : 5.82s CPU 3.05s WALL ( 10 calls) mix_rho : 0.19s CPU 0.10s WALL ( 10 calls) Called by c_bands: init_us_2 : 0.85s CPU 0.44s WALL ( 588 calls) cegterg : 184.85s CPU 113.00s WALL ( 280 calls) Called by sum_band: sum_band:bec : 12.64s CPU 6.41s WALL ( 280 calls) addusdens : 1.09s CPU 0.70s WALL ( 10 calls) Called by *egterg: h_psi : 136.98s CPU 77.56s WALL ( 1085 calls) s_psi : 15.67s CPU 9.25s WALL ( 1085 calls) g_psi : 0.15s CPU 0.09s WALL ( 777 calls) cdiaghg : 24.49s CPU 19.53s WALL ( 1029 calls) cegterg:over : 5.15s CPU 3.96s WALL ( 777 calls) cegterg:upda : 4.72s CPU 3.05s WALL ( 777 calls) cegterg:last : 0.96s CPU 0.94s WALL ( 280 calls) cdiaghg:chol : 1.14s CPU 0.89s WALL ( 1029 calls) cdiaghg:inve : 0.62s CPU 0.53s WALL ( 1029 calls) cdiaghg:para : 1.48s CPU 1.16s WALL ( 2058 calls) Called by h_psi: h_psi:vloc : 104.54s CPU 58.89s WALL ( 1085 calls) h_psi:vnl : 32.21s CPU 18.53s WALL ( 1085 calls) add_vuspsi : 18.77s CPU 10.73s WALL ( 1085 calls) General routines calbec : 19.33s CPU 10.82s WALL ( 1365 calls) fft : 0.55s CPU 0.30s WALL ( 304 calls) ffts : 0.10s CPU 0.06s WALL ( 80 calls) fftw : 123.58s CPU 68.55s WALL ( 313728 calls) interpolate : 0.19s CPU 0.10s WALL ( 80 calls) Parallel routines fft_scatter : 82.74s CPU 46.43s WALL ( 314112 calls) PWSCF : 4m26.75s CPU 2m41.63s WALL This run was terminated on: 22:33:35 21Mar2017 =------------------------------------------------------------------------------= JOB DONE. =------------------------------------------------------------------------------=