Program PWSCF v.5.3.0 (svn rev. 11974) starts on 31Jan2017 at 9:28:57 This program is part of the open-source Quantum ESPRESSO suite for quantum simulation of materials; please cite "P. Giannozzi et al., J. Phys.:Condens. Matter 21 395502 (2009); URL http://www.quantum-espresso.org", in publications or presentations arising from this work. More details at http://www.quantum-espresso.org/quote Parallel version (MPI), running on 72 processors R & G space division: proc/nbgrp/npool/nimage = 72 Waiting for input... Reading input from standard input Current dimensions of program PWSCF are: Max number of different atomic species (ntypx) = 10 Max number of k-points (npk) = 40000 Max angular momentum in pseudopotentials (lmaxx) = 3 Subspace diagonalization in iterative solution of the eigenvalue problem: one sub-group per k-point group (pool) will be used scalapack distributed-memory algorithm (size of sub-group: 6* 6 procs) Parallelization info -------------------- sticks: dense smooth PW G-vecs: dense smooth PW Min 53 44 12 3048 2263 325 Max 54 45 13 3058 2284 330 Sum 3887 3177 879 219949 163605 23529 bravais-lattice index = 14 lattice parameter (alat) = 12.0111 a.u. unit-cell volume = 3885.1902 (a.u.)^3 number of atoms/cell = 20 number of atomic types = 2 number of electrons = 128.00 number of Kohn-Sham states= 154 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)= 12.011098 celldm(2)= 1.511643 celldm(3)= 1.521712 celldm(4)= 0.223403 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 1.511643 0.000000 ) a(3) = ( 0.000000 0.339955 1.483252 ) reciprocal axes: (cart. coord. in units 2 pi/alat) b(1) = ( 1.000000 -0.000000 -0.000000 ) b(2) = ( 0.000000 0.661532 -0.151620 ) b(3) = ( 0.000000 0.000000 0.674194 ) 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) 4 Sym. Ops., with inversion, found ( 2 have fractional translation) 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 ) ( 0.0000000 ) ( 0 0 -1 ) ( 0.5000000 ) cart. s( 2) = ( 1.0000000 -0.0000000 -0.0000000 ) f =( -0.5000000 ) ( 0.0000000 -1.0000000 -0.0000000 ) ( 0.1699777 ) ( 0.0000000 0.0000000 -1.0000000 ) ( 0.7416261 ) isym = 3 inversion cryst. s( 3) = ( -1 0 0 ) ( 0 -1 0 ) ( 0 0 -1 ) cart. s( 3) = ( -1.0000000 0.0000000 0.0000000 ) ( 0.0000000 -1.0000000 -0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) isym = 4 inv. 180 deg rotation - cart. axis [1,0,0] cryst. s( 4) = ( -1 0 0 ) f =( 0.5000000 ) ( 0 1 0 ) ( 0.0000000 ) ( 0 0 1 ) ( -0.5000000 ) cart. s( 4) = ( -1.0000000 0.0000000 0.0000000 ) f =( 0.5000000 ) ( 0.0000000 1.0000000 0.0000000 ) ( -0.1699777 ) ( 0.0000000 0.0000000 1.0000000 ) ( -0.7416261 ) double point group C_2h (2/m) there are 8 classes and 4 irreducible representations the character table: E -E C2 -C2 i -i s_h -s_h G_3+ 1.00 -1.00 0.00 0.00 1.00 -1.00 0.00 0.00 G_4+ 1.00 -1.00 0.00 0.00 1.00 -1.00 0.00 0.00 G_3- 1.00 -1.00 0.00 0.00 -1.00 1.00 0.00 0.00 G_4- 1.00 -1.00 0.00 0.00 -1.00 1.00 0.00 0.00 imaginary part E -E C2 -C2 i -i s_h -s_h G_3+ 0.00 0.00 1.00 -1.00 0.00 0.00 1.00 -1.00 G_4+ 0.00 0.00 -1.00 1.00 0.00 0.00 -1.00 1.00 G_3- 0.00 0.00 1.00 -1.00 0.00 0.00 -1.00 1.00 G_4- 0.00 0.00 -1.00 1.00 0.00 0.00 1.00 -1.00 the symmetry operations in each class and the name of the first element: E 1 identity -E -1 identity E C2 2 180 deg rotation - cart. axis [1,0,0] -C2 -2 180 deg rotation - cart. axis [1,0,0] E i 3 inversion -i -3 inversion E s_h 4 inv. 180 deg rotation - cart. axis [1,0,0] -s_h -4 inv. 180 deg rotation - cart. axis [1,0,0] E Cartesian axes number of k points= 15 Fermi-Dirac smearing, width (Ry)= 0.0010 cart. coord. in units 2pi/alat k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0277778 k( 2) = ( 0.0000000 0.0000000 0.2247314), wk = 0.0555556 k( 3) = ( 0.0000000 0.2205107 -0.0505401), wk = 0.0555556 k( 4) = ( 0.0000000 0.2205107 0.1741912), wk = 0.0555556 k( 5) = ( 0.0000000 0.2205107 -0.2752715), wk = 0.0555556 k( 6) = ( 0.2500000 -0.0000000 -0.0000000), wk = 0.0555556 k( 7) = ( 0.2500000 -0.0000000 0.2247314), wk = 0.1111111 k( 8) = ( 0.2500000 0.2205107 -0.0505401), wk = 0.1111111 k( 9) = ( 0.2500000 0.2205107 0.1741912), wk = 0.1111111 k( 10) = ( 0.2500000 0.2205107 -0.2752715), wk = 0.1111111 k( 11) = ( -0.5000000 0.0000000 0.0000000), wk = 0.0277778 k( 12) = ( -0.5000000 0.0000000 0.2247314), wk = 0.0555556 k( 13) = ( -0.5000000 0.2205107 -0.0505401), wk = 0.0555556 k( 14) = ( -0.5000000 0.2205107 0.1741912), wk = 0.0555556 k( 15) = ( -0.5000000 0.2205107 -0.2752715), wk = 0.0555556 cryst. coord. k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0277778 k( 2) = ( 0.0000000 0.0000000 0.3333333), wk = 0.0555556 k( 3) = ( 0.0000000 0.3333333 0.0000000), wk = 0.0555556 k( 4) = ( 0.0000000 0.3333333 0.3333333), wk = 0.0555556 k( 5) = ( 0.0000000 0.3333333 -0.3333333), wk = 0.0555556 k( 6) = ( 0.2500000 0.0000000 0.0000000), wk = 0.0555556 k( 7) = ( 0.2500000 0.0000000 0.3333333), wk = 0.1111111 k( 8) = ( 0.2500000 0.3333333 0.0000000), wk = 0.1111111 k( 9) = ( 0.2500000 0.3333333 0.3333333), wk = 0.1111111 k( 10) = ( 0.2500000 0.3333333 -0.3333333), wk = 0.1111111 k( 11) = ( -0.5000000 -0.0000000 -0.0000000), wk = 0.0277778 k( 12) = ( -0.5000000 -0.0000000 0.3333333), wk = 0.0555556 k( 13) = ( -0.5000000 0.3333333 0.0000000), wk = 0.0555556 k( 14) = ( -0.5000000 0.3333333 0.3333333), wk = 0.0555556 k( 15) = ( -0.5000000 0.3333333 -0.3333333), wk = 0.0555556 Dense grid: 219949 G-vectors FFT dimensions: ( 60, 90, 90) Smooth grid: 163605 G-vectors FFT dimensions: ( 54, 80, 80) Largest allocated arrays est. size (Mb) dimensions Kohn-Sham Wavefunctions 1.35 Mb ( 576, 154) NL pseudopotentials 2.99 Mb ( 288, 680) Each V/rho on FFT grid 0.16 Mb ( 10800) Each G-vector array 0.02 Mb ( 3058) G-vector shells 0.02 Mb ( 2929) Largest temporary arrays est. size (Mb) dimensions Auxiliary wavefunctions 5.41 Mb ( 576, 616) Each subspace H/S matrix 0.16 Mb ( 102, 102) Each matrix 3.20 Mb ( 680, 2, 154) Arrays for rho mixing 1.32 Mb ( 10800, 8) Check: negative/imaginary core charge= -0.000003 0.000000 Initial potential from superposition of free atoms starting charge 127.99769, renormalised to 128.00000 Starting wfc are 160 randomized atomic wfcs total cpu time spent up to now is 15.0 secs per-process dynamical memory: 67.0 Mb Self-consistent Calculation iteration # 1 ecut= 46.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.00E-02, avg # of iterations = 4.0 Threshold (ethr) on eigenvalues was too large: Diagonalizing with lowered threshold Davidson diagonalization with overlap ethr = 3.41E-04, avg # of iterations = 2.0 total cpu time spent up to now is 54.2 secs total energy = -601.05704487 Ry Harris-Foulkes estimate = -601.28103039 Ry estimated scf accuracy < 0.45415837 Ry iteration # 2 ecut= 46.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.55E-04, avg # of iterations = 2.0 total cpu time spent up to now is 74.7 secs total energy = -601.13323947 Ry Harris-Foulkes estimate = -601.16136340 Ry estimated scf accuracy < 0.05506139 Ry iteration # 3 ecut= 46.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 4.30E-05, avg # of iterations = 7.6 total cpu time spent up to now is 103.5 secs total energy = -601.14484706 Ry Harris-Foulkes estimate = -601.15027050 Ry estimated scf accuracy < 0.01135521 Ry iteration # 4 ecut= 46.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 8.87E-06, avg # of iterations = 2.1 total cpu time spent up to now is 124.4 secs total energy = -601.14753953 Ry Harris-Foulkes estimate = -601.14828025 Ry estimated scf accuracy < 0.00180143 Ry iteration # 5 ecut= 46.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.41E-06, avg # of iterations = 2.0 total cpu time spent up to now is 144.0 secs total energy = -601.14791295 Ry Harris-Foulkes estimate = -601.14791610 Ry estimated scf accuracy < 0.00001414 Ry iteration # 6 ecut= 46.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.10E-08, avg # of iterations = 3.0 total cpu time spent up to now is 166.6 secs total energy = -601.14792215 Ry Harris-Foulkes estimate = -601.14792281 Ry estimated scf accuracy < 0.00000245 Ry iteration # 7 ecut= 46.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.91E-09, avg # of iterations = 2.0 total cpu time spent up to now is 185.6 secs total energy = -601.14792264 Ry Harris-Foulkes estimate = -601.14792262 Ry estimated scf accuracy < 0.00000010 Ry iteration # 8 ecut= 46.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 7.82E-11, avg # of iterations = 3.0 total cpu time spent up to now is 208.1 secs total energy = -601.14792267 Ry Harris-Foulkes estimate = -601.14792269 Ry estimated scf accuracy < 0.00000004 Ry iteration # 9 ecut= 46.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.46E-11, avg # of iterations = 2.0 total cpu time spent up to now is 226.2 secs End of self-consistent calculation k = 0.0000 0.0000 0.0000 ( 20509 PWs) bands (ev): -15.0595 -15.0595 -14.9206 -14.9206 -14.9114 -14.9114 -14.8933 -14.8933 -13.7569 -13.7569 -13.7334 -13.7334 -13.7315 -13.7315 -13.6918 -13.6918 -13.6911 -13.6911 -13.6659 -13.6659 -13.6531 -13.6531 -13.6456 -13.6456 -13.6392 -13.6392 -13.6225 -13.6225 -13.6145 -13.6145 -13.6006 -13.6006 -6.3848 -6.3848 -6.2101 -6.2101 -6.2014 -6.2014 -6.1643 -6.1643 -3.8838 -3.8838 -3.7531 -3.7531 -3.7156 -3.7156 -3.6713 -3.6713 -3.6613 -3.6613 -3.6216 -3.6216 -3.6094 -3.6094 -3.5803 -3.5803 -3.5695 -3.5695 -3.5403 -3.5403 -3.4510 -3.4510 -3.3705 -3.3705 -2.0068 -2.0068 -1.9544 -1.9544 -1.9069 -1.9069 -1.8545 -1.8545 -1.8389 -1.8389 -1.7374 -1.7374 -1.6970 -1.6970 -1.6708 -1.6708 -1.5641 -1.5641 -1.5050 -1.5050 -1.4184 -1.4184 -1.3841 -1.3841 -1.3400 -1.3400 -1.2294 -1.2294 -1.2148 -1.2148 -1.1749 -1.1749 -1.1282 -1.1282 -0.9309 -0.9309 -0.8583 -0.8583 -0.8485 -0.8485 -0.7874 -0.7874 -0.7576 -0.7576 -0.6766 -0.6766 -0.6600 -0.6600 -0.5611 -0.5611 -0.5231 -0.5231 -0.4516 -0.4516 -0.4317 -0.4317 -0.4123 -0.4123 -0.3536 -0.3536 -0.3322 -0.3322 -0.3179 -0.3179 5.4755 5.4755 5.9541 5.9541 6.0378 6.0378 6.1159 6.1159 6.8202 6.8202 6.8277 6.8277 6.8849 6.8849 6.9703 6.9703 7.0042 7.0042 7.0432 7.0432 7.1365 7.1365 7.2435 7.2436 7.2962 7.2962 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 0.2247 ( 20453 PWs) bands (ev): -15.0292 -15.0292 -14.9602 -14.9602 -14.9099 -14.9099 -14.8914 -14.8914 -13.7450 -13.7450 -13.7258 -13.7258 -13.7143 -13.7143 -13.6819 -13.6819 -13.6805 -13.6805 -13.6768 -13.6768 -13.6502 -13.6502 -13.6491 -13.6491 -13.6385 -13.6385 -13.6330 -13.6330 -13.6314 -13.6314 -13.6136 -13.6136 -6.3437 -6.3437 -6.2566 -6.2566 -6.1900 -6.1900 -6.1711 -6.1711 -3.8548 -3.8548 -3.7756 -3.7756 -3.7412 -3.7412 -3.6994 -3.6994 -3.6779 -3.6779 -3.6237 -3.6237 -3.5935 -3.5935 -3.5858 -3.5858 -3.5391 -3.5391 -3.5355 -3.5355 -3.4374 -3.4374 -3.4022 -3.4022 -1.9652 -1.9652 -1.9584 -1.9584 -1.9358 -1.9358 -1.8362 -1.8362 -1.7727 -1.7727 -1.7456 -1.7456 -1.6705 -1.6705 -1.6497 -1.6497 -1.5878 -1.5878 -1.5046 -1.5046 -1.4302 -1.4302 -1.3912 -1.3912 -1.3033 -1.3033 -1.2195 -1.2195 -1.1885 -1.1885 -1.0928 -1.0928 -1.0793 -1.0793 -1.0469 -1.0469 -0.9086 -0.9086 -0.8609 -0.8609 -0.8177 -0.8177 -0.8134 -0.8134 -0.6308 -0.6308 -0.5903 -0.5903 -0.5425 -0.5425 -0.5110 -0.5110 -0.4701 -0.4701 -0.4517 -0.4517 -0.4425 -0.4425 -0.4102 -0.4102 -0.3530 -0.3530 -0.3362 -0.3362 5.7110 5.7110 5.9744 5.9744 6.0182 6.0182 6.0639 6.0639 6.7910 6.7910 6.8393 6.8393 6.8739 6.8739 6.9062 6.9062 7.0242 7.0242 7.0702 7.0702 7.1353 7.1353 7.1875 7.1875 7.2332 7.2332 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 0.2205-0.0505 ( 20430 PWs) bands (ev): -15.0279 -15.0279 -14.9586 -14.9586 -14.9228 -14.9228 -14.8811 -14.8811 -13.7617 -13.7617 -13.7161 -13.7161 -13.7053 -13.7053 -13.6912 -13.6912 -13.6748 -13.6748 -13.6673 -13.6673 -13.6609 -13.6609 -13.6442 -13.6442 -13.6426 -13.6426 -13.6406 -13.6406 -13.6264 -13.6264 -13.6093 -13.6093 -6.3453 -6.3453 -6.2502 -6.2502 -6.2024 -6.2024 -6.1684 -6.1684 -3.8646 -3.8646 -3.7931 -3.7931 -3.7510 -3.7510 -3.7020 -3.7020 -3.6484 -3.6484 -3.6264 -3.6264 -3.5922 -3.5922 -3.5753 -3.5753 -3.5108 -3.5108 -3.4984 -3.4984 -3.4535 -3.4535 -3.4114 -3.4114 -2.0000 -2.0000 -1.9482 -1.9482 -1.9290 -1.9290 -1.8508 -1.8508 -1.8189 -1.8189 -1.7380 -1.7380 -1.7269 -1.7269 -1.6228 -1.6228 -1.5043 -1.5043 -1.4720 -1.4720 -1.4385 -1.4385 -1.3665 -1.3665 -1.3295 -1.3295 -1.2217 -1.2217 -1.1602 -1.1602 -1.1328 -1.1328 -1.1131 -1.1131 -1.0750 -1.0750 -0.9817 -0.9817 -0.9323 -0.9323 -0.7642 -0.7642 -0.7016 -0.7016 -0.6898 -0.6898 -0.6347 -0.6347 -0.5843 -0.5843 -0.5067 -0.5067 -0.4746 -0.4746 -0.4424 -0.4424 -0.4155 -0.4155 -0.3663 -0.3663 -0.3390 -0.3390 -0.2639 -0.2639 5.7188 5.7188 5.9546 5.9546 6.0559 6.0559 6.0799 6.0799 6.6591 6.6591 6.8336 6.8336 6.8489 6.8489 6.9192 6.9192 7.0616 7.0616 7.2021 7.2021 7.2138 7.2138 7.2355 7.2355 7.3380 7.3380 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 0.2205 0.1742 ( 20453 PWs) bands (ev): -15.0148 -15.0148 -14.9300 -14.9300 -14.9272 -14.9272 -14.9234 -14.9234 -13.7356 -13.7356 -13.7239 -13.7239 -13.7016 -13.7016 -13.6785 -13.6785 -13.6734 -13.6734 -13.6688 -13.6688 -13.6608 -13.6608 -13.6519 -13.6519 -13.6460 -13.6460 -13.6453 -13.6453 -13.6359 -13.6359 -13.6135 -13.6135 -6.3260 -6.3260 -6.2220 -6.2220 -6.2124 -6.2124 -6.2112 -6.2112 -3.8579 -3.8579 -3.7902 -3.7902 -3.7199 -3.7199 -3.7151 -3.7151 -3.6783 -3.6783 -3.6250 -3.6250 -3.6058 -3.6058 -3.5657 -3.5657 -3.5138 -3.5138 -3.4883 -3.4883 -3.4692 -3.4692 -3.3994 -3.3994 -2.0026 -2.0026 -1.9647 -1.9647 -1.9519 -1.9519 -1.8335 -1.8335 -1.7665 -1.7665 -1.7310 -1.7310 -1.6468 -1.6468 -1.6320 -1.6320 -1.6101 -1.6101 -1.5467 -1.5467 -1.4555 -1.4555 -1.3553 -1.3553 -1.2413 -1.2413 -1.2200 -1.2200 -1.1488 -1.1488 -1.1125 -1.1125 -1.0876 -1.0876 -1.0525 -1.0525 -0.9768 -0.9768 -0.9263 -0.9263 -0.8407 -0.8407 -0.7156 -0.7156 -0.6343 -0.6343 -0.5960 -0.5960 -0.5636 -0.5636 -0.5212 -0.5212 -0.4890 -0.4890 -0.4481 -0.4481 -0.4240 -0.4240 -0.3811 -0.3811 -0.3536 -0.3536 -0.3186 -0.3186 5.7585 5.7585 5.9604 5.9604 6.0630 6.0630 6.0968 6.0968 6.6920 6.6920 6.7254 6.7254 6.8129 6.8129 6.9542 6.9542 7.0190 7.0190 7.0787 7.0787 7.2352 7.2352 7.2421 7.2421 7.3243 7.3243 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 0.2205-0.2753 ( 20421 PWs) bands (ev): -14.9884 -14.9884 -14.9631 -14.9631 -14.9565 -14.9565 -14.8880 -14.8880 -13.7313 -13.7313 -13.7125 -13.7125 -13.7073 -13.7073 -13.6797 -13.6797 -13.6744 -13.6744 -13.6691 -13.6691 -13.6600 -13.6600 -13.6577 -13.6577 -13.6467 -13.6467 -13.6409 -13.6409 -13.6281 -13.6281 -13.6268 -13.6268 -6.2942 -6.2942 -6.2534 -6.2534 -6.2502 -6.2502 -6.1717 -6.1717 -3.8369 -3.8369 -3.8258 -3.8258 -3.7358 -3.7358 -3.6935 -3.6935 -3.6538 -3.6538 -3.6360 -3.6360 -3.6108 -3.6108 -3.6023 -3.6023 -3.4977 -3.4977 -3.4788 -3.4788 -3.4503 -3.4503 -3.4271 -3.4271 -1.9964 -1.9964 -1.9150 -1.9150 -1.8765 -1.8765 -1.8667 -1.8667 -1.8336 -1.8336 -1.6868 -1.6868 -1.6789 -1.6789 -1.6707 -1.6707 -1.5411 -1.5411 -1.5285 -1.5285 -1.4156 -1.4156 -1.3645 -1.3645 -1.2948 -1.2948 -1.2236 -1.2236 -1.1956 -1.1956 -1.1308 -1.1308 -1.0520 -1.0520 -1.0335 -1.0335 -1.0076 -1.0076 -0.9632 -0.9632 -0.7866 -0.7866 -0.7651 -0.7651 -0.6195 -0.6195 -0.6107 -0.6107 -0.5519 -0.5519 -0.5338 -0.5338 -0.4989 -0.4989 -0.4284 -0.4284 -0.4208 -0.4208 -0.3957 -0.3957 -0.3371 -0.3371 -0.3110 -0.3110 5.9260 5.9260 5.9324 5.9324 6.0060 6.0060 6.0385 6.0385 6.6366 6.6366 6.7756 6.7756 6.8592 6.8592 6.9366 6.9366 7.0497 7.0497 7.0585 7.0585 7.1911 7.1911 7.2535 7.2535 7.2819 7.2819 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500-0.0000-0.0000 ( 20476 PWs) bands (ev): -15.0247 -15.0247 -14.9133 -14.9133 -14.9006 -14.9006 -14.8981 -14.8981 -13.7408 -13.7408 -13.7383 -13.7383 -13.7251 -13.7251 -13.7110 -13.7110 -13.6948 -13.6948 -13.6817 -13.6817 -13.6775 -13.6775 -13.6598 -13.6598 -13.6530 -13.6530 -13.6237 -13.6237 -13.6178 -13.6178 -13.6040 -13.6040 -6.3273 -6.3273 -6.1900 -6.1900 -6.1872 -6.1872 -6.1616 -6.1616 -3.8185 -3.8185 -3.7461 -3.7461 -3.7060 -3.7060 -3.6552 -3.6552 -3.6504 -3.6504 -3.6193 -3.6193 -3.5871 -3.5871 -3.5734 -3.5734 -3.5310 -3.5310 -3.5238 -3.5238 -3.4994 -3.4994 -3.3692 -3.3692 -2.0124 -2.0124 -1.9899 -1.9899 -1.9667 -1.9667 -1.9075 -1.9075 -1.8755 -1.8755 -1.7910 -1.7910 -1.6271 -1.6271 -1.5731 -1.5731 -1.5482 -1.5482 -1.5233 -1.5233 -1.4564 -1.4564 -1.4490 -1.4490 -1.3458 -1.3458 -1.2892 -1.2892 -1.2082 -1.2082 -1.1435 -1.1435 -1.1039 -1.1039 -1.0844 -1.0844 -0.9471 -0.9471 -0.8605 -0.8605 -0.7232 -0.7232 -0.6665 -0.6665 -0.6445 -0.6445 -0.6083 -0.6083 -0.5718 -0.5718 -0.5072 -0.5072 -0.4647 -0.4647 -0.4408 -0.4408 -0.4137 -0.4137 -0.3853 -0.3853 -0.3395 -0.3395 -0.3209 -0.3209 5.7372 5.7372 5.9357 5.9357 6.0181 6.0181 6.0825 6.0825 6.8159 6.8159 6.8189 6.8189 6.8983 6.8983 6.9888 6.9888 6.9943 6.9943 7.0753 7.0753 7.1094 7.1094 7.1748 7.1748 7.2441 7.2441 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500-0.0000 0.2247 ( 20465 PWs) bands (ev): -14.9999 -14.9999 -14.9448 -14.9448 -14.9031 -14.9031 -14.8922 -14.8922 -13.7468 -13.7468 -13.7312 -13.7312 -13.7189 -13.7189 -13.7091 -13.7091 -13.6965 -13.6965 -13.6859 -13.6859 -13.6690 -13.6690 -13.6472 -13.6472 -13.6434 -13.6434 -13.6316 -13.6316 -13.6285 -13.6285 -13.6157 -13.6157 -6.2964 -6.2964 -6.2288 -6.2288 -6.1778 -6.1778 -6.1647 -6.1647 -3.7958 -3.7958 -3.7510 -3.7510 -3.7264 -3.7264 -3.6696 -3.6696 -3.6451 -3.6451 -3.6295 -3.6295 -3.6156 -3.6156 -3.5981 -3.5981 -3.5237 -3.5237 -3.4944 -3.4944 -3.4609 -3.4609 -3.4052 -3.4052 -1.9989 -1.9989 -1.9728 -1.9728 -1.9370 -1.9370 -1.9008 -1.9008 -1.8226 -1.8226 -1.7159 -1.7159 -1.6898 -1.6898 -1.6289 -1.6289 -1.5502 -1.5502 -1.4996 -1.4996 -1.4462 -1.4462 -1.3888 -1.3888 -1.3175 -1.3175 -1.2944 -1.2944 -1.2382 -1.2382 -1.1583 -1.1583 -1.1372 -1.1372 -1.0278 -1.0278 -0.9904 -0.9904 -0.9237 -0.9237 -0.7313 -0.7313 -0.7194 -0.7194 -0.6636 -0.6636 -0.5850 -0.5850 -0.5529 -0.5529 -0.5296 -0.5296 -0.4834 -0.4834 -0.4281 -0.4281 -0.4059 -0.4059 -0.3687 -0.3687 -0.3342 -0.3342 -0.3234 -0.3234 5.8509 5.8509 5.9347 5.9347 6.0153 6.0153 6.0658 6.0658 6.7610 6.7610 6.8094 6.8094 6.9102 6.9102 6.9450 6.9450 7.0269 7.0269 7.0482 7.0482 7.0862 7.0862 7.1346 7.1346 7.2031 7.2031 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500 0.2205-0.0505 ( 20484 PWs) bands (ev): -14.9981 -14.9981 -14.9408 -14.9408 -14.9169 -14.9169 -14.8842 -14.8842 -13.7477 -13.7477 -13.7384 -13.7384 -13.7163 -13.7163 -13.7043 -13.7043 -13.6894 -13.6894 -13.6819 -13.6819 -13.6724 -13.6724 -13.6654 -13.6654 -13.6388 -13.6388 -13.6321 -13.6321 -13.6250 -13.6250 -13.6121 -13.6121 -6.3007 -6.3007 -6.2209 -6.2209 -6.1981 -6.1981 -6.1531 -6.1531 -3.8201 -3.8201 -3.7348 -3.7348 -3.7147 -3.7147 -3.7090 -3.7090 -3.6363 -3.6363 -3.6027 -3.6027 -3.5707 -3.5707 -3.5518 -3.5518 -3.5376 -3.5376 -3.5042 -3.5042 -3.4767 -3.4767 -3.4203 -3.4203 -2.0002 -2.0002 -1.9734 -1.9734 -1.9368 -1.9368 -1.8974 -1.8974 -1.8217 -1.8217 -1.7377 -1.7377 -1.7156 -1.7156 -1.6317 -1.6317 -1.5666 -1.5666 -1.5270 -1.5270 -1.4504 -1.4504 -1.3964 -1.3964 -1.3641 -1.3641 -1.2979 -1.2979 -1.1884 -1.1884 -1.1463 -1.1463 -1.1054 -1.1054 -1.0731 -1.0731 -1.0122 -1.0122 -0.9254 -0.9254 -0.6912 -0.6912 -0.6730 -0.6730 -0.6358 -0.6358 -0.6089 -0.6089 -0.5679 -0.5679 -0.5214 -0.5214 -0.4801 -0.4801 -0.4334 -0.4334 -0.3958 -0.3958 -0.3762 -0.3762 -0.3418 -0.3418 -0.2965 -0.2965 5.8119 5.8119 5.9460 5.9460 6.0540 6.0540 6.0853 6.0853 6.7654 6.7654 6.8211 6.8211 6.8738 6.8738 6.9648 6.9648 6.9752 6.9752 7.0472 7.0472 7.1538 7.1538 7.1596 7.1596 7.2205 7.2205 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500 0.2205 0.1742 ( 20476 PWs) bands (ev): -14.9887 -14.9887 -14.9259 -14.9259 -14.9147 -14.9147 -14.9125 -14.9125 -13.7472 -13.7472 -13.7270 -13.7270 -13.7214 -13.7214 -13.7175 -13.7175 -13.6899 -13.6899 -13.6822 -13.6822 -13.6680 -13.6680 -13.6589 -13.6589 -13.6491 -13.6491 -13.6324 -13.6324 -13.6196 -13.6196 -13.6080 -13.6080 -6.2821 -6.2821 -6.2106 -6.2106 -6.1998 -6.1998 -6.1862 -6.1862 -3.7993 -3.7993 -3.7478 -3.7478 -3.7007 -3.7007 -3.6863 -3.6863 -3.6330 -3.6330 -3.6278 -3.6278 -3.6007 -3.6007 -3.5592 -3.5592 -3.5390 -3.5390 -3.5091 -3.5091 -3.4713 -3.4713 -3.4124 -3.4124 -1.9919 -1.9919 -1.9643 -1.9643 -1.9266 -1.9266 -1.8649 -1.8649 -1.8197 -1.8197 -1.7421 -1.7421 -1.7100 -1.7100 -1.6630 -1.6630 -1.6038 -1.6038 -1.5242 -1.5242 -1.4962 -1.4962 -1.4002 -1.4002 -1.3229 -1.3229 -1.2112 -1.2112 -1.1872 -1.1872 -1.1253 -1.1253 -1.1023 -1.1023 -1.0730 -1.0730 -1.0285 -1.0285 -0.9164 -0.9164 -0.7570 -0.7570 -0.6798 -0.6798 -0.6520 -0.6520 -0.5741 -0.5741 -0.5324 -0.5324 -0.5064 -0.5064 -0.4810 -0.4810 -0.4576 -0.4576 -0.4178 -0.4178 -0.3837 -0.3837 -0.3500 -0.3500 -0.3199 -0.3199 5.8736 5.8736 5.9527 5.9527 6.0481 6.0481 6.0760 6.0760 6.7770 6.7770 6.8124 6.8124 6.8934 6.8934 6.9231 6.9231 6.9778 6.9778 7.0214 7.0214 7.0825 7.0825 7.1630 7.1630 7.2304 7.2304 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500 0.2205-0.2753 ( 20467 PWs) bands (ev): -14.9659 -14.9659 -14.9490 -14.9490 -14.9397 -14.9397 -14.8881 -14.8881 -13.7457 -13.7457 -13.7372 -13.7372 -13.7146 -13.7146 -13.7090 -13.7090 -13.6890 -13.6890 -13.6746 -13.6746 -13.6702 -13.6702 -13.6569 -13.6569 -13.6469 -13.6469 -13.6410 -13.6410 -13.6184 -13.6184 -13.6170 -13.6170 -6.2638 -6.2638 -6.2331 -6.2331 -6.2155 -6.2155 -6.1644 -6.1644 -3.8086 -3.8086 -3.7488 -3.7488 -3.6950 -3.6950 -3.6726 -3.6726 -3.6571 -3.6571 -3.6394 -3.6394 -3.6010 -3.6010 -3.5717 -3.5717 -3.5161 -3.5161 -3.4882 -3.4882 -3.4609 -3.4609 -3.4422 -3.4422 -1.9796 -1.9796 -1.9426 -1.9426 -1.8718 -1.8718 -1.8465 -1.8465 -1.8122 -1.8122 -1.7793 -1.7793 -1.7162 -1.7162 -1.6666 -1.6666 -1.6179 -1.6179 -1.5452 -1.5452 -1.4600 -1.4600 -1.4011 -1.4011 -1.3361 -1.3361 -1.2766 -1.2766 -1.2104 -1.2104 -1.1164 -1.1164 -1.0741 -1.0741 -1.0419 -1.0419 -1.0026 -1.0026 -0.9932 -0.9932 -0.7276 -0.7276 -0.6955 -0.6955 -0.6319 -0.6319 -0.6061 -0.6061 -0.5710 -0.5710 -0.5105 -0.5105 -0.4749 -0.4749 -0.4409 -0.4409 -0.4127 -0.4127 -0.3740 -0.3740 -0.3296 -0.3296 -0.3069 -0.3069 5.8901 5.8901 5.9432 5.9432 6.0154 6.0154 6.0996 6.0996 6.7354 6.7354 6.7855 6.7855 6.8761 6.8761 6.9340 6.9340 6.9768 6.9768 7.0602 7.0602 7.1104 7.1104 7.1430 7.1430 7.1949 7.1949 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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-1.4832 -1.4832 -1.3360 -1.3360 -1.3360 -1.3360 -1.3067 -1.3067 -1.3067 -1.3067 -1.0345 -1.0345 -1.0345 -1.0345 -0.9676 -0.9676 -0.9676 -0.9676 -0.6226 -0.6226 -0.6226 -0.6226 -0.5671 -0.5671 -0.5671 -0.5671 -0.5448 -0.5448 -0.5448 -0.5448 -0.4885 -0.4885 -0.4885 -0.4885 -0.4031 -0.4031 -0.4031 -0.4031 -0.2967 -0.2967 -0.2967 -0.2967 5.9214 5.9214 5.9214 5.9214 6.0323 6.0323 6.0323 6.0323 6.8305 6.8305 6.8305 6.8305 6.9418 6.9418 6.9418 6.9418 6.9647 6.9647 6.9647 6.9647 7.0508 7.0508 7.0508 7.0508 7.2539 7.2539 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 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0.0000 k =-0.5000 0.2205-0.0505 ( 20462 PWs) bands (ev): -14.9432 -14.9432 -14.9432 -14.9432 -14.9009 -14.9009 -14.9009 -14.9009 -13.7605 -13.7605 -13.7604 -13.7604 -13.7142 -13.7142 -13.7140 -13.7140 -13.7031 -13.7031 -13.7030 -13.7030 -13.6573 -13.6573 -13.6569 -13.6569 -13.6425 -13.6425 -13.6423 -13.6423 -13.6271 -13.6271 -13.6268 -13.6268 -6.2270 -6.2270 -6.2269 -6.2269 -6.1638 -6.1638 -6.1637 -6.1637 -3.7544 -3.7544 -3.7535 -3.7535 -3.6716 -3.6716 -3.6678 -3.6678 -3.6208 -3.6208 -3.6148 -3.6148 -3.5618 -3.5618 -3.5565 -3.5565 -3.4861 -3.4861 -3.4814 -3.4814 -3.4664 -3.4664 -3.4640 -3.4640 -1.9978 -1.9978 -1.9969 -1.9969 -1.8862 -1.8862 -1.8799 -1.8799 -1.8436 -1.8436 -1.8356 -1.8356 -1.7100 -1.7100 -1.6775 -1.6775 -1.6180 -1.6180 -1.6138 -1.6138 -1.4668 -1.4668 -1.4567 -1.4567 -1.3906 -1.3906 -1.3798 -1.3798 -1.1857 -1.1857 -1.1747 -1.1747 -1.0698 -1.0698 -1.0611 -1.0611 -1.0022 -1.0022 -0.9974 -0.9974 -0.6725 -0.6725 -0.6722 -0.6722 -0.5652 -0.5652 -0.5644 -0.5644 -0.5312 -0.5312 -0.5287 -0.5287 -0.4433 -0.4433 -0.4416 -0.4416 -0.3985 -0.3985 -0.3945 -0.3945 -0.2999 -0.2999 -0.2965 -0.2965 5.8953 5.8953 5.8960 5.8960 6.0736 6.0736 6.0747 6.0747 6.7275 6.7275 6.7283 6.7283 6.8224 6.8224 6.8241 6.8241 7.0160 7.0160 7.0167 7.0167 7.1578 7.1579 7.1602 7.1602 7.2864 7.2868 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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-1.9844 -1.9721 -1.9721 -1.9262 -1.9262 -1.9146 -1.9146 -1.8352 -1.8352 -1.8307 -1.8307 -1.7002 -1.7002 -1.6997 -1.6997 -1.5995 -1.5995 -1.5908 -1.5908 -1.4912 -1.4912 -1.4881 -1.4881 -1.3083 -1.3083 -1.2743 -1.2743 -1.1977 -1.1977 -1.1744 -1.1744 -1.1038 -1.1038 -1.0900 -1.0900 -0.9962 -0.9962 -0.9838 -0.9838 -0.6581 -0.6581 -0.6468 -0.6468 -0.6335 -0.6335 -0.6312 -0.6312 -0.5113 -0.5113 -0.5094 -0.5094 -0.4343 -0.4343 -0.4337 -0.4337 -0.3795 -0.3795 -0.3705 -0.3705 -0.3503 -0.3503 -0.3332 -0.3332 5.9505 5.9505 5.9517 5.9517 6.0524 6.0524 6.0533 6.0533 6.7797 6.7797 6.7814 6.7814 6.8151 6.8151 6.8163 6.8163 7.0482 7.0482 7.0500 7.0500 7.1067 7.1067 7.1086 7.1086 7.1707 7.1707 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.5000 0.2205-0.2753 ( 20500 PWs) bands (ev): -14.9379 -14.9379 -14.9379 -14.9379 -14.9059 -14.9059 -14.9059 -14.9059 -13.7710 -13.7710 -13.7708 -13.7708 -13.7290 -13.7290 -13.7286 -13.7286 -13.6870 -13.6870 -13.6870 -13.6870 -13.6511 -13.6511 -13.6508 -13.6508 -13.6350 -13.6350 -13.6342 -13.6342 -13.6319 -13.6319 -13.6316 -13.6316 -6.2178 -6.2178 -6.2178 -6.2178 -6.1754 -6.1754 -6.1752 -6.1752 -3.7653 -3.7653 -3.7568 -3.7568 -3.6624 -3.6624 -3.6551 -3.6551 -3.5944 -3.5944 -3.5936 -3.5936 -3.5736 -3.5736 -3.5638 -3.5638 -3.5114 -3.5114 -3.5070 -3.5070 -3.4684 -3.4684 -3.4639 -3.4639 -1.9742 -1.9742 -1.9684 -1.9684 -1.8723 -1.8723 -1.8689 -1.8689 -1.8064 -1.8064 -1.8060 -1.8060 -1.7469 -1.7469 -1.7286 -1.7286 -1.6509 -1.6509 -1.6435 -1.6435 -1.4603 -1.4603 -1.4550 -1.4550 -1.3403 -1.3403 -1.3273 -1.3273 -1.1731 -1.1731 -1.1645 -1.1645 -1.0901 -1.0901 -1.0660 -1.0660 -1.0170 -1.0170 -1.0050 -1.0050 -0.7171 -0.7171 -0.7075 -0.7075 -0.6137 -0.6137 -0.6123 -0.6123 -0.4844 -0.4844 -0.4766 -0.4766 -0.4351 -0.4351 -0.4330 -0.4330 -0.3865 -0.3865 -0.3780 -0.3780 -0.3151 -0.3151 -0.3117 -0.3117 5.8977 5.8977 5.8990 5.8990 6.0771 6.0771 6.0779 6.0779 6.7416 6.7416 6.7427 6.7427 6.8090 6.8090 6.8099 6.8099 6.9818 6.9818 6.9820 6.9820 7.1656 7.1657 7.1668 7.1668 7.2443 7.2448 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 1.7522 ev ! total energy = -601.14792267 Ry Harris-Foulkes estimate = -601.14792268 Ry estimated scf accuracy < 5.1E-09 Ry The total energy is the sum of the following terms: one-electron contribution = -148.67903496 Ry hartree contribution = 120.83717001 Ry xc contribution = -198.44094187 Ry ewald contribution = -374.86511584 Ry smearing contrib. (-TS) = 0.00000000 Ry convergence has been achieved in 9 iterations Writing output data file SiCl4.save init_run : 6.12s CPU 6.26s WALL ( 1 calls) electrons : 209.74s CPU 211.17s WALL ( 1 calls) Called by init_run: wfcinit : 5.55s CPU 5.60s WALL ( 1 calls) potinit : 0.07s CPU 0.07s WALL ( 1 calls) Called by electrons: c_bands : 181.12s CPU 182.29s WALL ( 10 calls) sum_band : 26.00s CPU 26.23s WALL ( 10 calls) v_of_rho : 0.10s CPU 0.10s WALL ( 10 calls) v_h : 0.02s CPU 0.01s WALL ( 10 calls) v_xc : 0.09s CPU 0.09s WALL ( 10 calls) newd : 2.59s CPU 2.63s WALL ( 10 calls) mix_rho : 0.07s CPU 0.08s WALL ( 10 calls) Called by c_bands: init_us_2 : 0.50s CPU 0.57s WALL ( 315 calls) cegterg : 172.46s CPU 173.57s WALL ( 150 calls) Called by sum_band: sum_band:bec : 3.70s CPU 3.70s WALL ( 150 calls) addusdens : 1.07s CPU 1.08s WALL ( 10 calls) Called by *egterg: h_psi : 116.32s CPU 117.40s WALL ( 610 calls) s_psi : 17.57s CPU 17.52s WALL ( 610 calls) g_psi : 0.16s CPU 0.15s WALL ( 445 calls) cdiaghg : 25.42s CPU 25.42s WALL ( 580 calls) cegterg:over : 6.94s CPU 6.95s WALL ( 445 calls) cegterg:upda : 5.22s CPU 5.21s WALL ( 445 calls) cegterg:last : 1.96s CPU 1.99s WALL ( 150 calls) cdiaghg:chol : 1.23s CPU 1.18s WALL ( 580 calls) cdiaghg:inve : 0.88s CPU 0.92s WALL ( 580 calls) cdiaghg:para : 1.98s CPU 1.95s WALL ( 1160 calls) Called by h_psi: h_psi:vloc : 88.76s CPU 89.70s WALL ( 610 calls) h_psi:vnl : 27.30s CPU 27.38s WALL ( 610 calls) add_vuspsi : 14.23s CPU 14.28s WALL ( 610 calls) General routines calbec : 17.58s CPU 17.62s WALL ( 760 calls) fft : 0.31s CPU 0.30s WALL ( 304 calls) ffts : 0.05s CPU 0.05s WALL ( 80 calls) fftw : 100.43s CPU 101.58s WALL ( 311248 calls) interpolate : 0.12s CPU 0.12s WALL ( 80 calls) Parallel routines fft_scatter : 55.71s CPU 57.35s WALL ( 311632 calls) PWSCF : 3m46.81s CPU 3m56.99s WALL This run was terminated on: 9:32:54 31Jan2017 =------------------------------------------------------------------------------= JOB DONE. =------------------------------------------------------------------------------=