Program PWSCF v.5.3.0 (svn rev. 11974) starts on 3Jan2017 at 13:28:56 This program is part of the open-source Quantum ESPRESSO suite for quantum simulation of materials; please cite "P. Giannozzi et al., J. Phys.:Condens. Matter 21 395502 (2009); URL http://www.quantum-espresso.org", in publications or presentations arising from this work. More details at http://www.quantum-espresso.org/quote Parallel version (MPI), running on 36 processors R & G space division: proc/nbgrp/npool/nimage = 36 Waiting for input... Reading input from standard input Current dimensions of program PWSCF are: Max number of different atomic species (ntypx) = 10 Max number of k-points (npk) = 40000 Max angular momentum in pseudopotentials (lmaxx) = 3 file In.rel-pbe-dn-rrkjus_psl.1.0.0.UPF: wavefunction(s) 5S 4D 4D renormalized file Ca.rel-pbe-spn-rrkjus_psl.1.0.0.UPF: wavefunction(s) 3S renormalized file Au.rel-pbe-n-rrkjus_psl.1.0.0.UPF: wavefunction(s) 5D renormalized Subspace diagonalization in iterative solution of the eigenvalue problem: one sub-group per k-point group (pool) will be used scalapack distributed-memory algorithm (size of sub-group: 4* 4 procs) Parallelization info -------------------- sticks: dense smooth PW G-vecs: dense smooth PW Min 82 35 10 5148 1455 234 Max 83 36 11 5153 1480 241 Sum 2963 1281 373 185405 52949 8513 bravais-lattice index = 14 lattice parameter (alat) = 11.0329 a.u. unit-cell volume = 1257.2702 (a.u.)^3 number of atoms/cell = 8 number of atomic types = 3 number of electrons = 94.00 number of Kohn-Sham states= 112 kinetic-energy cutoff = 46.0000 Ry charge density cutoff = 424.0000 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)= 11.032870 celldm(2)= 1.000000 celldm(3)= 1.301208 celldm(4)= 0.000000 celldm(5)= 0.000000 celldm(6)= -0.694517 crystal axes: (cart. coord. in units of alat) a(1) = ( 1.000000 0.000000 0.000000 ) a(2) = ( -0.694517 0.719476 0.000000 ) a(3) = ( 0.000000 0.000000 1.301208 ) reciprocal axes: (cart. coord. in units 2 pi/alat) b(1) = ( 1.000000 0.965310 -0.000000 ) b(2) = ( 0.000000 1.389900 -0.000000 ) b(3) = ( 0.000000 0.000000 0.768517 ) PseudoPot. # 1 for In read from file: /users/gautes/Pseudo/In.rel-pbe-dn-rrkjus_psl.1.0.0.UPF MD5 check sum: 52ff8a85f9af3f41268f91f861ab85bf Pseudo is Ultrasoft + core correction, Zval = 13.0 Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9656 Using radial grid of 1241 points, 10 beta functions with: l(1) = 0 l(2) = 0 l(3) = 1 l(4) = 1 l(5) = 1 l(6) = 1 l(7) = 2 l(8) = 2 l(9) = 2 l(10) = 2 Q(r) pseudized with 0 coefficients PseudoPot. # 2 for Ca read from file: /users/gautes/Pseudo/Ca.rel-pbe-spn-rrkjus_psl.1.0.0.UPF MD5 check sum: 60bd286d514994a6a955285ae841e6ef Pseudo is Ultrasoft + core correction, Zval = 10.0 Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9656 Using radial grid of 1169 points, 10 beta functions with: l(1) = 0 l(2) = 0 l(3) = 1 l(4) = 1 l(5) = 1 l(6) = 1 l(7) = 2 l(8) = 2 l(9) = 2 l(10) = 2 Q(r) pseudized with 0 coefficients PseudoPot. # 3 for Au read from file: /users/gautes/Pseudo/Au.rel-pbe-n-rrkjus_psl.1.0.0.UPF MD5 check sum: d39daeb1f194fdf5670f47ad6d8ea3dd Pseudo is Ultrasoft + core correction, Zval = 11.0 Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9656 Using radial grid of 1279 points, 10 beta functions with: l(1) = 0 l(2) = 0 l(3) = 1 l(4) = 1 l(5) = 1 l(6) = 1 l(7) = 2 l(8) = 2 l(9) = 2 l(10) = 2 Q(r) pseudized with 0 coefficients atomic species valence mass pseudopotential In 13.00 114.81800 In( 1.00) Ca 10.00 40.07800 Ca( 1.00) Au 11.00 196.96660 Au( 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 [0,0,1] cryst. s( 2) = ( -1 0 0 ) f =( 0.0000000 ) ( 0 -1 0 ) ( 0.0000000 ) ( 0 0 1 ) ( -0.5000000 ) cart. s( 2) = ( -1.0000000 -0.0000000 0.0000000 ) f =( -0.0000000 ) ( 0.0000000 -1.0000000 0.0000000 ) ( -0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) ( -0.6506040 ) 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 [0,0,1] cryst. s( 4) = ( 1 0 0 ) f =( 0.0000000 ) ( 0 1 0 ) ( 0.0000000 ) ( 0 0 -1 ) ( 0.5000000 ) cart. s( 4) = ( 1.0000000 0.0000000 -0.0000000 ) f =( 0.0000000 ) ( 0.0000000 1.0000000 -0.0000000 ) ( 0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) ( 0.6506040 ) 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 [0,0,1] -C2 -2 180 deg rotation - cart. axis [0,0,1] E i 3 inversion -i -3 inversion E s_h 4 inv. 180 deg rotation - cart. axis [0,0,1] -s_h -4 inv. 180 deg rotation - cart. axis [0,0,1] E Cartesian axes number of k points= 26 Fermi-Dirac smearing, width (Ry)= 0.0010 cart. coord. in units 2pi/alat k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0133333 k( 2) = ( 0.0000000 0.0000000 0.2561722), wk = 0.0266667 k( 3) = ( 0.0000000 0.2779800 -0.0000000), wk = 0.0266667 k( 4) = ( 0.0000000 0.2779800 0.2561722), wk = 0.0533333 k( 5) = ( 0.0000000 0.5559601 -0.0000000), wk = 0.0266667 k( 6) = ( 0.0000000 0.5559601 0.2561722), wk = 0.0533333 k( 7) = ( 0.2000000 0.1930619 -0.0000000), wk = 0.0266667 k( 8) = ( 0.2000000 0.1930619 0.2561722), wk = 0.0533333 k( 9) = ( 0.2000000 0.4710420 -0.0000000), wk = 0.0266667 k( 10) = ( 0.2000000 0.4710420 0.2561722), wk = 0.0533333 k( 11) = ( 0.2000000 0.7490220 -0.0000000), wk = 0.0266667 k( 12) = ( 0.2000000 0.7490220 0.2561722), wk = 0.0533333 k( 13) = ( 0.2000000 -0.3628982 0.0000000), wk = 0.0266667 k( 14) = ( 0.2000000 -0.3628982 0.2561722), wk = 0.0533333 k( 15) = ( 0.2000000 -0.0849181 -0.0000000), wk = 0.0266667 k( 16) = ( 0.2000000 -0.0849181 0.2561722), wk = 0.0533333 k( 17) = ( 0.4000000 0.3861238 -0.0000000), wk = 0.0266667 k( 18) = ( 0.4000000 0.3861238 0.2561722), wk = 0.0533333 k( 19) = ( 0.4000000 0.6641039 -0.0000000), wk = 0.0266667 k( 20) = ( 0.4000000 0.6641039 0.2561722), wk = 0.0533333 k( 21) = ( 0.4000000 0.9420839 -0.0000000), wk = 0.0266667 k( 22) = ( 0.4000000 0.9420839 0.2561722), wk = 0.0533333 k( 23) = ( 0.4000000 -0.1698362 0.0000000), wk = 0.0266667 k( 24) = ( 0.4000000 -0.1698362 0.2561722), wk = 0.0533333 k( 25) = ( 0.4000000 0.1081438 -0.0000000), wk = 0.0266667 k( 26) = ( 0.4000000 0.1081438 0.2561722), wk = 0.0533333 cryst. coord. k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0133333 k( 2) = ( 0.0000000 0.0000000 0.3333333), wk = 0.0266667 k( 3) = ( 0.0000000 0.2000000 -0.0000000), wk = 0.0266667 k( 4) = ( 0.0000000 0.2000000 0.3333333), wk = 0.0533333 k( 5) = ( 0.0000000 0.4000000 -0.0000000), wk = 0.0266667 k( 6) = ( 0.0000000 0.4000000 0.3333333), wk = 0.0533333 k( 7) = ( 0.2000000 -0.0000000 -0.0000000), wk = 0.0266667 k( 8) = ( 0.2000000 -0.0000000 0.3333333), wk = 0.0533333 k( 9) = ( 0.2000000 0.2000000 -0.0000000), wk = 0.0266667 k( 10) = ( 0.2000000 0.2000000 0.3333333), wk = 0.0533333 k( 11) = ( 0.2000000 0.4000000 -0.0000000), wk = 0.0266667 k( 12) = ( 0.2000000 0.4000000 0.3333333), wk = 0.0533333 k( 13) = ( 0.2000000 -0.4000000 0.0000000), wk = 0.0266667 k( 14) = ( 0.2000000 -0.4000000 0.3333333), wk = 0.0533333 k( 15) = ( 0.2000000 -0.2000000 0.0000000), wk = 0.0266667 k( 16) = ( 0.2000000 -0.2000000 0.3333333), wk = 0.0533333 k( 17) = ( 0.4000000 -0.0000000 -0.0000000), wk = 0.0266667 k( 18) = ( 0.4000000 -0.0000000 0.3333333), wk = 0.0533333 k( 19) = ( 0.4000000 0.2000000 -0.0000000), wk = 0.0266667 k( 20) = ( 0.4000000 0.2000000 0.3333333), wk = 0.0533333 k( 21) = ( 0.4000000 0.4000000 -0.0000000), wk = 0.0266667 k( 22) = ( 0.4000000 0.4000000 0.3333333), wk = 0.0533333 k( 23) = ( 0.4000000 -0.4000000 0.0000000), wk = 0.0266667 k( 24) = ( 0.4000000 -0.4000000 0.3333333), wk = 0.0533333 k( 25) = ( 0.4000000 -0.2000000 0.0000000), wk = 0.0266667 k( 26) = ( 0.4000000 -0.2000000 0.3333333), wk = 0.0533333 Dense grid: 185405 G-vectors FFT dimensions: ( 75, 75, 96) Smooth grid: 52949 G-vectors FFT dimensions: ( 48, 48, 64) Largest allocated arrays est. size (Mb) dimensions Kohn-Sham Wavefunctions 0.64 Mb ( 374, 112) NL pseudopotentials 0.78 Mb ( 187, 272) Each V/rho on FFT grid 0.26 Mb ( 16875) Each G-vector array 0.04 Mb ( 5150) G-vector shells 0.02 Mb ( 2616) Largest temporary arrays est. size (Mb) dimensions Auxiliary wavefunctions 2.56 Mb ( 374, 448) Each subspace H/S matrix 0.19 Mb ( 112, 112) Each matrix 0.93 Mb ( 272, 2, 112) Arrays for rho mixing 2.06 Mb ( 16875, 8) Initial potential from superposition of free atoms starting charge 93.97835, renormalised to 94.00000 Starting wfc are 140 randomized atomic wfcs total cpu time spent up to now is 7.0 secs per-process dynamical memory: 64.8 Mb Self-consistent Calculation iteration # 1 ecut= 46.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.00E-02, avg # of iterations = 8.4 Threshold (ethr) on eigenvalues was too large: Diagonalizing with lowered threshold Davidson diagonalization with overlap ethr = 4.95E-04, avg # of iterations = 5.8 total cpu time spent up to now is 34.4 secs total energy = -881.01757130 Ry Harris-Foulkes estimate = -881.45227375 Ry estimated scf accuracy < 0.57908224 Ry iteration # 2 ecut= 46.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 6.16E-04, avg # of iterations = 5.7 total cpu time spent up to now is 50.3 secs total energy = -881.12133786 Ry Harris-Foulkes estimate = -881.64771241 Ry estimated scf accuracy < 1.13305660 Ry iteration # 3 ecut= 46.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 6.16E-04, avg # of iterations = 4.2 total cpu time spent up to now is 61.3 secs total energy = -881.31217214 Ry Harris-Foulkes estimate = -881.31734535 Ry estimated scf accuracy < 0.00993530 Ry iteration # 4 ecut= 46.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.06E-05, avg # of iterations = 7.3 total cpu time spent up to now is 82.7 secs total energy = -881.32542370 Ry Harris-Foulkes estimate = -881.32666646 Ry estimated scf accuracy < 0.00282852 Ry iteration # 5 ecut= 46.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.01E-06, avg # of iterations = 4.3 total cpu time spent up to now is 93.0 secs total energy = -881.32556970 Ry Harris-Foulkes estimate = -881.32577712 Ry estimated scf accuracy < 0.00044226 Ry iteration # 6 ecut= 46.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 4.70E-07, avg # of iterations = 5.5 total cpu time spent up to now is 107.8 secs total energy = -881.32572070 Ry Harris-Foulkes estimate = -881.32573417 Ry estimated scf accuracy < 0.00003399 Ry iteration # 7 ecut= 46.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.62E-08, avg # of iterations = 3.0 total cpu time spent up to now is 117.8 secs total energy = -881.32572631 Ry Harris-Foulkes estimate = -881.32572748 Ry estimated scf accuracy < 0.00000282 Ry iteration # 8 ecut= 46.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.00E-09, avg # of iterations = 4.3 total cpu time spent up to now is 132.0 secs total energy = -881.32572746 Ry Harris-Foulkes estimate = -881.32572750 Ry estimated scf accuracy < 0.00000010 Ry iteration # 9 ecut= 46.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.11E-10, avg # of iterations = 3.2 total cpu time spent up to now is 143.6 secs total energy = -881.32572750 Ry Harris-Foulkes estimate = -881.32572751 Ry estimated scf accuracy < 0.00000002 Ry iteration # 10 ecut= 46.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.92E-11, avg # of iterations = 2.8 total cpu time spent up to now is 154.2 secs End of self-consistent calculation k = 0.0000 0.0000 0.0000 ( 6619 PWs) bands (ev): -29.9573 -29.9573 -29.9548 -29.9548 -11.2484 -11.2484 -11.2327 -11.2327 -10.8921 -10.8921 -10.8677 -10.8677 -10.8420 -10.8420 -10.8416 -10.8416 -3.7178 -3.7178 -3.6918 -3.6918 -3.6860 -3.6860 -3.6561 -3.6561 -3.6494 -3.6494 -3.6339 -3.6339 -3.6326 -3.6326 -3.6092 -3.6092 -2.8955 -2.8955 -2.8845 -2.8845 -2.8673 -2.8673 -2.8601 -2.8601 -2.8288 -2.8288 -2.8019 -2.8019 -2.7794 -2.7794 -2.7430 -2.7430 -2.7343 -2.7343 -2.7129 -2.7129 -2.7026 -2.7026 -2.6535 -2.6535 2.0980 2.0980 4.4391 4.4391 4.8240 4.8240 5.4815 5.4815 5.5092 5.5092 5.6707 5.6707 5.8875 5.8875 6.7014 6.7014 6.7976 6.7976 6.9076 6.9076 6.9409 6.9409 7.1351 7.1351 7.3476 7.3476 8.8477 8.8477 8.8734 8.8734 10.3624 10.3624 10.5937 10.5937 11.1319 11.1319 11.2080 11.2080 12.0791 12.0791 12.5723 12.5723 12.6492 12.6492 13.0110 13.0110 13.6845 13.6845 13.8938 13.8938 13.9107 13.9107 14.0779 14.0779 14.8300 14.8300 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 0.2562 ( 6615 PWs) bands (ev): -29.9567 -29.9567 -29.9555 -29.9555 -11.2444 -11.2444 -11.2366 -11.2366 -10.8865 -10.8865 -10.8745 -10.8745 -10.8417 -10.8417 -10.8410 -10.8410 -3.7107 -3.7107 -3.6998 -3.6998 -3.6734 -3.6734 -3.6608 -3.6608 -3.6440 -3.6440 -3.6399 -3.6399 -3.6282 -3.6282 -3.6148 -3.6148 -2.8954 -2.8954 -2.8910 -2.8910 -2.8615 -2.8615 -2.8548 -2.8548 -2.8294 -2.8294 -2.8113 -2.8113 -2.7653 -2.7653 -2.7418 -2.7418 -2.7342 -2.7342 -2.7217 -2.7217 -2.6944 -2.6944 -2.6693 -2.6693 2.4202 2.4202 3.3394 3.3394 5.2976 5.2976 5.4098 5.4098 5.5625 5.5625 5.6080 5.6080 6.3707 6.3707 6.6158 6.6158 6.7970 6.7970 6.8613 6.8613 7.0647 7.0647 7.1595 7.1595 7.8811 7.8811 8.9662 8.9662 9.0800 9.0800 9.4737 9.4737 10.2186 10.2186 10.8721 10.8721 11.3284 11.3284 11.6754 11.6754 12.8622 12.8622 13.0592 13.0592 13.2107 13.2107 13.7381 13.7381 13.8316 13.8316 14.1451 14.1451 14.2271 14.2271 14.8356 14.8356 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 0.9999 0.9999 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 0.2780-0.0000 ( 6631 PWs) bands (ev): -29.9570 -29.9570 -29.9546 -29.9546 -11.2496 -11.2496 -11.2346 -11.2346 -10.8931 -10.8931 -10.8697 -10.8697 -10.8449 -10.8449 -10.8442 -10.8442 -3.7181 -3.7181 -3.6900 -3.6900 -3.6851 -3.6851 -3.6595 -3.6595 -3.6444 -3.6444 -3.6383 -3.6383 -3.6337 -3.6337 -3.6136 -3.6136 -2.8970 -2.8970 -2.8917 -2.8917 -2.8770 -2.8770 -2.8494 -2.8494 -2.8192 -2.8192 -2.7999 -2.7999 -2.7830 -2.7830 -2.7460 -2.7460 -2.7302 -2.7302 -2.7107 -2.7107 -2.6853 -2.6853 -2.6530 -2.6530 2.4771 2.4771 4.6720 4.6720 4.8565 4.8565 5.3815 5.3815 5.5640 5.5640 5.6528 5.6528 6.0584 6.0584 6.6204 6.6204 6.7361 6.7361 6.9012 6.9012 7.0046 7.0046 7.1313 7.1313 7.3173 7.3173 8.0223 8.0223 9.0686 9.0686 9.8422 9.8422 9.9972 9.9972 10.7051 10.7051 11.0374 11.0374 11.6070 11.6070 11.9086 11.9086 12.8901 12.8901 13.0223 13.0223 13.3613 13.3613 13.9322 13.9322 14.6317 14.6317 14.9507 14.9507 15.3123 15.3123 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 0.2780 0.2562 ( 6624 PWs) bands (ev): -29.9564 -29.9564 -29.9552 -29.9552 -11.2458 -11.2458 -11.2383 -11.2383 -10.8877 -10.8877 -10.8762 -10.8762 -10.8446 -10.8446 -10.8436 -10.8436 -3.7116 -3.7116 -3.6986 -3.6986 -3.6744 -3.6744 -3.6591 -3.6591 -3.6453 -3.6453 -3.6416 -3.6416 -3.6310 -3.6310 -3.6155 -3.6155 -2.9034 -2.9034 -2.8919 -2.8919 -2.8691 -2.8691 -2.8549 -2.8549 -2.8150 -2.8150 -2.8027 -2.8027 -2.7704 -2.7704 -2.7443 -2.7443 -2.7292 -2.7292 -2.7157 -2.7157 -2.6874 -2.6874 -2.6653 -2.6653 2.7849 2.7849 3.6519 3.6519 5.2128 5.2128 5.3774 5.3774 5.5772 5.5772 5.6292 5.6292 6.2617 6.2617 6.6155 6.6155 6.8255 6.8255 6.9438 6.9438 7.0408 7.0408 7.1190 7.1190 7.8197 7.8197 8.2382 8.2382 9.0336 9.0336 9.3354 9.3354 10.1544 10.1544 10.4625 10.4625 10.7483 10.7483 11.3026 11.3026 12.4503 12.4503 12.5867 12.5867 13.0464 13.0464 13.6264 13.6264 13.9787 13.9787 14.7623 14.7623 14.9082 14.9082 15.0419 15.0419 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 0.0000 0.0000 0.0000 0.0000 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 0.5560-0.0000 ( 6611 PWs) bands (ev): -29.9567 -29.9567 -29.9543 -29.9543 -11.2517 -11.2517 -11.2377 -11.2377 -10.8949 -10.8949 -10.8738 -10.8738 -10.8490 -10.8490 -10.8473 -10.8473 -3.7195 -3.7195 -3.6864 -3.6864 -3.6843 -3.6843 -3.6559 -3.6559 -3.6528 -3.6528 -3.6461 -3.6461 -3.6280 -3.6280 -3.6188 -3.6188 -2.9028 -2.9028 -2.8899 -2.8899 -2.8848 -2.8848 -2.8523 -2.8523 -2.8088 -2.8088 -2.7959 -2.7959 -2.7815 -2.7815 -2.7468 -2.7468 -2.7278 -2.7278 -2.6943 -2.6943 -2.6654 -2.6654 -2.6535 -2.6535 3.5008 3.5008 4.7380 4.7380 4.9209 4.9209 5.2413 5.2413 5.5552 5.5552 5.6538 5.6538 6.2433 6.2433 6.3386 6.3386 6.6245 6.6245 6.8097 6.8097 7.0616 7.0616 7.1718 7.1718 7.4151 7.4151 7.8549 7.8549 8.2959 8.2959 9.0880 9.0880 9.3207 9.3207 9.9240 9.9240 10.4163 10.4163 11.4578 11.4578 11.8336 11.8336 12.8255 12.8255 13.3705 13.3705 13.6819 13.6819 14.2350 14.2350 14.7774 14.7774 14.9285 14.9285 15.2757 15.2757 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 0.5820 0.5820 0.0000 0.0000 0.0000 0.0000 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 0.5560 0.2562 ( 6616 PWs) bands (ev): -29.9561 -29.9561 -29.9549 -29.9549 -11.2481 -11.2481 -11.2411 -11.2411 -10.8900 -10.8900 -10.8795 -10.8795 -10.8485 -10.8485 -10.8473 -10.8473 -3.7124 -3.7124 -3.6978 -3.6978 -3.6739 -3.6739 -3.6608 -3.6608 -3.6489 -3.6489 -3.6403 -3.6403 -3.6304 -3.6304 -3.6210 -3.6210 -2.9034 -2.9034 -2.8977 -2.8977 -2.8777 -2.8777 -2.8604 -2.8604 -2.8007 -2.8007 -2.7908 -2.7908 -2.7729 -2.7729 -2.7512 -2.7512 -2.7196 -2.7196 -2.6997 -2.6997 -2.6749 -2.6749 -2.6639 -2.6639 3.7347 3.7347 4.3343 4.3343 4.9312 4.9312 5.1351 5.1351 5.6259 5.6259 5.7465 5.7465 5.9914 5.9914 6.4492 6.4492 6.8254 6.8254 6.9860 6.9860 7.0643 7.0643 7.1591 7.1591 7.2840 7.2840 7.7438 7.7438 8.4087 8.4087 8.8587 8.8587 9.9263 9.9263 10.0382 10.0382 10.2618 10.2618 11.0099 11.0099 12.4977 12.4977 12.8566 12.8566 13.2124 13.2124 13.4796 13.4796 14.2823 14.2823 14.7329 14.7329 14.9807 14.9807 15.1003 15.1003 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 0.0000 0.0000 0.0000 0.0000 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 = 0.2000 0.1931-0.0000 ( 6631 PWs) bands (ev): -29.9570 -29.9570 -29.9546 -29.9546 -11.2496 -11.2496 -11.2346 -11.2346 -10.8931 -10.8931 -10.8697 -10.8697 -10.8449 -10.8449 -10.8442 -10.8442 -3.7181 -3.7181 -3.6900 -3.6900 -3.6851 -3.6851 -3.6595 -3.6595 -3.6444 -3.6444 -3.6383 -3.6383 -3.6337 -3.6337 -3.6136 -3.6136 -2.8970 -2.8970 -2.8917 -2.8917 -2.8770 -2.8770 -2.8494 -2.8494 -2.8192 -2.8192 -2.7999 -2.7999 -2.7830 -2.7830 -2.7460 -2.7460 -2.7302 -2.7302 -2.7107 -2.7107 -2.6853 -2.6853 -2.6530 -2.6530 2.4771 2.4771 4.6720 4.6720 4.8565 4.8565 5.3815 5.3815 5.5640 5.5640 5.6528 5.6528 6.0584 6.0584 6.6204 6.6204 6.7361 6.7361 6.9012 6.9012 7.0046 7.0046 7.1313 7.1313 7.3173 7.3173 8.0223 8.0223 9.0686 9.0686 9.8422 9.8422 9.9972 9.9972 10.7051 10.7051 11.0374 11.0374 11.6070 11.6070 11.9086 11.9086 12.8901 12.8901 13.0223 13.0223 13.3613 13.3613 13.9322 13.9322 14.6317 14.6317 14.9507 14.9507 15.3123 15.3123 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 = 0.2000 0.1931 0.2562 ( 6624 PWs) bands (ev): -29.9564 -29.9564 -29.9552 -29.9552 -11.2458 -11.2458 -11.2383 -11.2383 -10.8877 -10.8877 -10.8762 -10.8762 -10.8446 -10.8446 -10.8436 -10.8436 -3.7116 -3.7116 -3.6986 -3.6986 -3.6744 -3.6744 -3.6591 -3.6591 -3.6453 -3.6453 -3.6416 -3.6416 -3.6310 -3.6310 -3.6155 -3.6155 -2.9034 -2.9034 -2.8919 -2.8919 -2.8691 -2.8691 -2.8549 -2.8549 -2.8150 -2.8150 -2.8027 -2.8027 -2.7704 -2.7704 -2.7443 -2.7443 -2.7292 -2.7292 -2.7157 -2.7157 -2.6874 -2.6874 -2.6653 -2.6653 2.7849 2.7849 3.6519 3.6519 5.2128 5.2128 5.3774 5.3774 5.5772 5.5772 5.6292 5.6292 6.2617 6.2617 6.6155 6.6155 6.8255 6.8255 6.9438 6.9438 7.0408 7.0408 7.1190 7.1190 7.8197 7.8197 8.2382 8.2382 9.0336 9.0336 9.3354 9.3354 10.1544 10.1544 10.4625 10.4625 10.7483 10.7483 11.3026 11.3026 12.4503 12.4503 12.5867 12.5867 13.0464 13.0464 13.6264 13.6264 13.9787 13.9787 14.7623 14.7623 14.9082 14.9082 15.0419 15.0419 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 0.0000 0.0000 0.0000 0.0000 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 = 0.2000 0.4710-0.0000 ( 6607 PWs) bands (ev): -29.9567 -29.9567 -29.9543 -29.9543 -11.2516 -11.2516 -11.2375 -11.2375 -10.8949 -10.8949 -10.8738 -10.8738 -10.8490 -10.8490 -10.8466 -10.8466 -3.7188 -3.7188 -3.6850 -3.6850 -3.6835 -3.6835 -3.6586 -3.6586 -3.6522 -3.6522 -3.6427 -3.6427 -3.6252 -3.6252 -3.6186 -3.6186 -2.9057 -2.9057 -2.8933 -2.8933 -2.8753 -2.8753 -2.8437 -2.8437 -2.8069 -2.8069 -2.7926 -2.7926 -2.7854 -2.7854 -2.7504 -2.7504 -2.7392 -2.7392 -2.6957 -2.6957 -2.6744 -2.6744 -2.6515 -2.6515 3.3352 3.3352 4.7247 4.7247 5.1107 5.1107 5.3235 5.3235 5.5297 5.5297 5.6569 5.6569 6.2495 6.2495 6.3580 6.3580 6.6786 6.6786 6.7403 6.7403 7.0339 7.0339 7.1592 7.1592 7.4169 7.4169 7.7966 7.7966 8.1170 8.1170 9.7016 9.7016 9.8146 9.8146 9.9223 9.9223 10.3687 10.3687 10.5172 10.5172 12.3372 12.3372 12.7756 12.7756 12.8697 12.8697 13.3575 13.3575 14.0259 14.0259 14.8532 14.8532 14.8834 14.8834 15.3706 15.3706 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 0.0000 0.0000 0.0000 0.0000 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 = 0.2000 0.4710 0.2562 ( 6627 PWs) bands (ev): -29.9561 -29.9561 -29.9549 -29.9549 -11.2481 -11.2481 -11.2410 -11.2410 -10.8900 -10.8900 -10.8795 -10.8795 -10.8485 -10.8485 -10.8467 -10.8467 -3.7125 -3.7125 -3.6964 -3.6964 -3.6747 -3.6747 -3.6548 -3.6548 -3.6498 -3.6498 -3.6422 -3.6422 -3.6295 -3.6295 -3.6186 -3.6186 -2.9082 -2.9082 -2.8981 -2.8981 -2.8683 -2.8683 -2.8509 -2.8509 -2.8019 -2.8019 -2.7927 -2.7927 -2.7734 -2.7734 -2.7511 -2.7511 -2.7322 -2.7322 -2.7061 -2.7061 -2.6811 -2.6811 -2.6595 -2.6595 3.5827 3.5827 4.2345 4.2345 5.0735 5.0735 5.2380 5.2380 5.6204 5.6204 5.7412 5.7412 6.0414 6.0414 6.5475 6.5475 6.8072 6.8072 6.9538 6.9538 7.0523 7.0523 7.1596 7.1596 7.3197 7.3197 7.8512 7.8512 8.3938 8.3938 8.8968 8.8968 9.6842 9.6842 10.3121 10.3121 10.7303 10.7303 10.7812 10.7812 12.0809 12.0809 12.3203 12.3203 13.2090 13.2090 13.4225 13.4225 14.3232 14.3232 14.4705 14.4705 15.0343 15.0343 15.0959 15.0959 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 0.0000 0.0000 0.0000 0.0000 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 = 0.2000 0.7490-0.0000 ( 6642 PWs) bands (ev): -29.9567 -29.9567 -29.9543 -29.9543 -11.2518 -11.2518 -11.2380 -11.2380 -10.8948 -10.8948 -10.8739 -10.8739 -10.8499 -10.8499 -10.8476 -10.8476 -3.7194 -3.7194 -3.6874 -3.6874 -3.6843 -3.6843 -3.6571 -3.6571 -3.6527 -3.6527 -3.6495 -3.6495 -3.6323 -3.6323 -3.6215 -3.6215 -2.9102 -2.9102 -2.9031 -2.9031 -2.8824 -2.8824 -2.8451 -2.8451 -2.8083 -2.8083 -2.8013 -2.8013 -2.7692 -2.7692 -2.7472 -2.7472 -2.7268 -2.7268 -2.6833 -2.6833 -2.6611 -2.6611 -2.6504 -2.6504 3.9252 3.9252 4.4195 4.4195 4.8570 4.8570 5.1771 5.1771 5.5688 5.5688 5.6298 5.6298 6.2307 6.2307 6.3078 6.3078 6.4752 6.4752 6.8734 6.8734 7.0756 7.0756 7.1990 7.1990 7.4179 7.4179 8.0796 8.0796 8.4065 8.4065 8.5935 8.5935 8.8009 8.8009 10.1254 10.1254 10.3256 10.3256 11.4670 11.4670 12.6632 12.6632 13.1054 13.1054 13.6156 13.6156 13.6416 13.6416 14.5604 14.5604 14.7798 14.7798 14.8750 14.8750 15.1292 15.1292 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 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.4154 0.4154 0.0000 0.0000 0.0000 0.0000 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 = 0.2000 0.7490 0.2562 ( 6615 PWs) bands (ev): -29.9560 -29.9560 -29.9549 -29.9549 -11.2483 -11.2483 -11.2413 -11.2413 -10.8900 -10.8900 -10.8795 -10.8795 -10.8494 -10.8494 -10.8474 -10.8474 -3.7129 -3.7129 -3.6980 -3.6980 -3.6745 -3.6745 -3.6596 -3.6596 -3.6517 -3.6517 -3.6443 -3.6443 -3.6323 -3.6323 -3.6239 -3.6239 -2.9106 -2.9106 -2.9067 -2.9067 -2.8789 -2.8789 -2.8581 -2.8581 -2.7959 -2.7959 -2.7874 -2.7874 -2.7694 -2.7694 -2.7493 -2.7493 -2.7171 -2.7171 -2.6885 -2.6885 -2.6743 -2.6743 -2.6605 -2.6605 4.1133 4.1133 4.4810 4.4810 4.6676 4.6676 4.9120 4.9120 5.6445 5.6445 5.7550 5.7550 5.9960 5.9960 6.3365 6.3365 6.8346 6.8346 6.9654 6.9654 7.0742 7.0742 7.1695 7.1695 7.2745 7.2745 7.6629 7.6629 7.9578 7.9578 8.4532 8.4532 9.9168 9.9168 10.1712 10.1712 11.0156 11.0156 11.6667 11.6667 12.4211 12.4211 12.9674 12.9674 13.1545 13.1545 13.4839 13.4839 14.2119 14.2119 14.3922 14.3922 14.9327 14.9327 14.9619 14.9619 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 = 0.2000-0.3629 0.0000 ( 6644 PWs) bands (ev): -29.9570 -29.9570 -29.9546 -29.9546 -11.2498 -11.2498 -11.2353 -11.2353 -10.8929 -10.8929 -10.8700 -10.8700 -10.8462 -10.8462 -10.8455 -10.8455 -3.7186 -3.7186 -3.6910 -3.6910 -3.6890 -3.6890 -3.6577 -3.6577 -3.6542 -3.6542 -3.6444 -3.6444 -3.6384 -3.6384 -3.6205 -3.6205 -2.9130 -2.9130 -2.9047 -2.9047 -2.8810 -2.8810 -2.8501 -2.8501 -2.8253 -2.8253 -2.8009 -2.8009 -2.7636 -2.7636 -2.7489 -2.7489 -2.7095 -2.7095 -2.6882 -2.6882 -2.6639 -2.6639 -2.6507 -2.6507 2.8329 2.8329 4.4418 4.4418 4.9285 4.9285 5.3186 5.3186 5.5554 5.5554 5.6577 5.6577 6.0932 6.0932 6.4582 6.4582 6.6389 6.6389 6.8436 6.8436 6.9967 6.9967 7.1657 7.1657 7.3610 7.3610 7.4961 7.4961 8.8235 8.8235 9.0010 9.0010 9.8602 9.8602 10.8372 10.8372 11.3704 11.3704 11.9918 11.9918 12.9922 12.9922 13.3420 13.3420 13.6704 13.6704 13.8215 13.8215 14.2922 14.2922 14.3493 14.3493 14.9751 14.9751 15.0981 15.0985 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 0.9988 0.9988 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 = 0.2000-0.3629 0.2562 ( 6623 PWs) bands (ev): -29.9564 -29.9564 -29.9552 -29.9552 -11.2461 -11.2461 -11.2388 -11.2388 -10.8878 -10.8878 -10.8764 -10.8764 -10.8458 -10.8458 -10.8447 -10.8447 -3.7122 -3.7122 -3.7008 -3.7008 -3.6755 -3.6755 -3.6625 -3.6625 -3.6541 -3.6541 -3.6437 -3.6437 -3.6349 -3.6349 -3.6242 -3.6242 -2.9122 -2.9122 -2.9080 -2.9080 -2.8786 -2.8786 -2.8654 -2.8654 -2.8067 -2.8067 -2.7938 -2.7938 -2.7597 -2.7597 -2.7459 -2.7459 -2.7082 -2.7082 -2.6891 -2.6891 -2.6743 -2.6743 -2.6652 -2.6652 3.1215 3.1215 3.8777 3.8777 5.0007 5.0007 5.2389 5.2389 5.5560 5.5560 5.6311 5.6311 5.9892 5.9892 6.4505 6.4505 6.7186 6.7186 6.9230 6.9230 7.0504 7.0504 7.1340 7.1340 7.4746 7.4746 7.8853 7.8853 8.4089 8.4089 9.6634 9.6634 9.8158 9.8158 11.0212 11.0212 11.6068 11.6068 11.8126 11.8126 12.6135 12.6135 12.9992 12.9992 13.4328 13.4328 13.6451 13.6451 14.2300 14.2300 14.7439 14.7439 14.8326 14.8326 14.9886 14.9886 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 = 0.2000-0.0849-0.0000 ( 6620 PWs) bands (ev): -29.9572 -29.9572 -29.9548 -29.9548 -11.2485 -11.2485 -11.2332 -11.2332 -10.8920 -10.8920 -10.8679 -10.8679 -10.8431 -10.8431 -10.8424 -10.8424 -3.7184 -3.7184 -3.6933 -3.6933 -3.6880 -3.6880 -3.6569 -3.6569 -3.6516 -3.6516 -3.6449 -3.6449 -3.6322 -3.6322 -3.6155 -3.6155 -2.9042 -2.9042 -2.8991 -2.8991 -2.8853 -2.8853 -2.8456 -2.8456 -2.8279 -2.8279 -2.7955 -2.7955 -2.7798 -2.7798 -2.7495 -2.7495 -2.7174 -2.7174 -2.6942 -2.6942 -2.6797 -2.6797 -2.6529 -2.6529 2.2895 2.2895 4.3758 4.3758 4.9053 4.9053 5.4452 5.4452 5.5021 5.5021 5.6868 5.6868 5.8915 5.8915 6.5944 6.5944 6.6851 6.6851 6.7766 6.7766 6.9946 6.9946 7.1541 7.1541 7.3345 7.3345 7.6920 7.6920 9.3077 9.3077 10.0897 10.0897 10.4794 10.4794 10.8617 10.8617 12.4623 12.4623 12.5291 12.5291 12.7528 12.7528 12.8212 12.8212 13.3692 13.3692 13.6666 13.6666 13.8832 13.8832 13.9110 13.9110 14.2142 14.2142 14.9075 14.9075 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 = 0.2000-0.0849 0.2562 ( 6627 PWs) bands (ev): -29.9566 -29.9566 -29.9554 -29.9554 -11.2447 -11.2447 -11.2370 -11.2370 -10.8866 -10.8866 -10.8748 -10.8748 -10.8426 -10.8426 -10.8418 -10.8418 -3.7117 -3.7117 -3.7012 -3.7012 -3.6750 -3.6750 -3.6621 -3.6621 -3.6484 -3.6484 -3.6427 -3.6427 -3.6333 -3.6333 -3.6214 -3.6214 -2.9035 -2.9035 -2.9022 -2.9022 -2.8793 -2.8793 -2.8616 -2.8616 -2.8131 -2.8131 -2.7978 -2.7978 -2.7679 -2.7679 -2.7453 -2.7453 -2.7178 -2.7178 -2.6993 -2.6993 -2.6809 -2.6809 -2.6696 -2.6696 2.6041 2.6041 3.4801 3.4801 5.2180 5.2180 5.3610 5.3610 5.5378 5.5378 5.5972 5.5972 6.1938 6.1938 6.4776 6.4776 6.7249 6.7249 6.8344 6.8344 7.0564 7.0564 7.1466 7.1466 7.5725 7.5725 8.1771 8.1771 8.6765 8.6765 10.5245 10.5245 10.7741 10.7741 11.2841 11.2841 11.5384 11.5384 11.8193 11.8193 12.4357 12.4357 13.0141 13.0141 13.3055 13.3055 13.6458 13.6458 13.8433 13.8433 14.2975 14.2975 14.5949 14.5949 14.8167 14.8167 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 0.0037 0.0037 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 = 0.4000 0.3861-0.0000 ( 6611 PWs) bands (ev): -29.9567 -29.9567 -29.9543 -29.9543 -11.2517 -11.2517 -11.2377 -11.2377 -10.8949 -10.8949 -10.8738 -10.8738 -10.8490 -10.8490 -10.8473 -10.8473 -3.7195 -3.7195 -3.6864 -3.6864 -3.6843 -3.6843 -3.6559 -3.6559 -3.6528 -3.6528 -3.6461 -3.6461 -3.6280 -3.6280 -3.6188 -3.6188 -2.9028 -2.9028 -2.8899 -2.8899 -2.8848 -2.8848 -2.8523 -2.8523 -2.8088 -2.8088 -2.7959 -2.7959 -2.7815 -2.7815 -2.7468 -2.7468 -2.7278 -2.7278 -2.6943 -2.6943 -2.6654 -2.6654 -2.6535 -2.6535 3.5008 3.5008 4.7380 4.7380 4.9209 4.9209 5.2413 5.2413 5.5552 5.5552 5.6538 5.6538 6.2433 6.2433 6.3386 6.3386 6.6245 6.6245 6.8097 6.8097 7.0616 7.0616 7.1718 7.1718 7.4151 7.4151 7.8549 7.8549 8.2959 8.2959 9.0880 9.0880 9.3207 9.3207 9.9240 9.9240 10.4163 10.4163 11.4578 11.4578 11.8336 11.8336 12.8255 12.8255 13.3705 13.3705 13.6819 13.6819 14.2350 14.2350 14.7774 14.7774 14.9285 14.9285 15.2757 15.2757 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 0.5820 0.5820 0.0000 0.0000 0.0000 0.0000 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 = 0.4000 0.3861 0.2562 ( 6616 PWs) bands (ev): -29.9561 -29.9561 -29.9549 -29.9549 -11.2481 -11.2481 -11.2411 -11.2411 -10.8900 -10.8900 -10.8795 -10.8795 -10.8485 -10.8485 -10.8473 -10.8473 -3.7124 -3.7124 -3.6978 -3.6978 -3.6739 -3.6739 -3.6608 -3.6608 -3.6489 -3.6489 -3.6403 -3.6403 -3.6304 -3.6304 -3.6210 -3.6210 -2.9034 -2.9034 -2.8977 -2.8977 -2.8777 -2.8777 -2.8604 -2.8604 -2.8007 -2.8007 -2.7908 -2.7908 -2.7729 -2.7729 -2.7512 -2.7512 -2.7196 -2.7196 -2.6997 -2.6997 -2.6749 -2.6749 -2.6639 -2.6639 3.7347 3.7347 4.3343 4.3343 4.9312 4.9312 5.1351 5.1351 5.6259 5.6259 5.7465 5.7465 5.9914 5.9914 6.4492 6.4492 6.8254 6.8254 6.9860 6.9860 7.0643 7.0643 7.1591 7.1591 7.2840 7.2840 7.7438 7.7438 8.4087 8.4087 8.8587 8.8587 9.9263 9.9263 10.0382 10.0382 10.2618 10.2618 11.0099 11.0099 12.4977 12.4977 12.8566 12.8566 13.2124 13.2124 13.4796 13.4796 14.2823 14.2823 14.7329 14.7329 14.9807 14.9807 15.1003 15.1003 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 0.0000 0.0000 0.0000 0.0000 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 = 0.4000 0.6641-0.0000 ( 6642 PWs) bands (ev): -29.9567 -29.9567 -29.9543 -29.9543 -11.2518 -11.2518 -11.2380 -11.2380 -10.8948 -10.8948 -10.8739 -10.8739 -10.8499 -10.8499 -10.8476 -10.8476 -3.7194 -3.7194 -3.6874 -3.6874 -3.6843 -3.6843 -3.6571 -3.6571 -3.6527 -3.6527 -3.6495 -3.6495 -3.6323 -3.6323 -3.6215 -3.6215 -2.9102 -2.9102 -2.9031 -2.9031 -2.8824 -2.8824 -2.8451 -2.8451 -2.8083 -2.8083 -2.8013 -2.8013 -2.7692 -2.7692 -2.7472 -2.7472 -2.7268 -2.7268 -2.6833 -2.6833 -2.6611 -2.6611 -2.6504 -2.6504 3.9252 3.9252 4.4195 4.4195 4.8570 4.8570 5.1771 5.1771 5.5688 5.5688 5.6298 5.6298 6.2307 6.2307 6.3078 6.3078 6.4752 6.4752 6.8734 6.8734 7.0756 7.0756 7.1990 7.1990 7.4179 7.4179 8.0796 8.0796 8.4065 8.4065 8.5935 8.5935 8.8009 8.8009 10.1254 10.1254 10.3256 10.3256 11.4670 11.4670 12.6632 12.6632 13.1054 13.1054 13.6156 13.6156 13.6416 13.6416 14.5604 14.5604 14.7798 14.7798 14.8750 14.8750 15.1292 15.1292 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 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.4154 0.4154 0.0000 0.0000 0.0000 0.0000 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 = 0.4000 0.6641 0.2562 ( 6615 PWs) bands (ev): -29.9560 -29.9560 -29.9549 -29.9549 -11.2483 -11.2483 -11.2413 -11.2413 -10.8900 -10.8900 -10.8795 -10.8795 -10.8494 -10.8494 -10.8474 -10.8474 -3.7129 -3.7129 -3.6980 -3.6980 -3.6745 -3.6745 -3.6596 -3.6596 -3.6517 -3.6517 -3.6443 -3.6443 -3.6323 -3.6323 -3.6239 -3.6239 -2.9106 -2.9106 -2.9067 -2.9067 -2.8789 -2.8789 -2.8581 -2.8581 -2.7959 -2.7959 -2.7874 -2.7874 -2.7694 -2.7694 -2.7493 -2.7493 -2.7171 -2.7171 -2.6885 -2.6885 -2.6743 -2.6743 -2.6605 -2.6605 4.1133 4.1133 4.4810 4.4810 4.6676 4.6676 4.9120 4.9120 5.6445 5.6445 5.7550 5.7550 5.9960 5.9960 6.3365 6.3365 6.8346 6.8346 6.9654 6.9654 7.0742 7.0742 7.1695 7.1695 7.2745 7.2745 7.6629 7.6629 7.9578 7.9578 8.4532 8.4532 9.9168 9.9168 10.1712 10.1712 11.0156 11.0156 11.6667 11.6667 12.4211 12.4211 12.9674 12.9674 13.1545 13.1545 13.4839 13.4839 14.2119 14.2119 14.3922 14.3922 14.9327 14.9327 14.9619 14.9619 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 = 0.4000 0.9421-0.0000 ( 6624 PWs) bands (ev): -29.9569 -29.9569 -29.9546 -29.9546 -11.2499 -11.2499 -11.2357 -11.2357 -10.8928 -10.8928 -10.8701 -10.8701 -10.8475 -10.8475 -10.8458 -10.8458 -3.7178 -3.7178 -3.6928 -3.6928 -3.6888 -3.6888 -3.6660 -3.6660 -3.6518 -3.6518 -3.6492 -3.6492 -3.6426 -3.6426 -3.6233 -3.6233 -2.9212 -2.9212 -2.9146 -2.9146 -2.8789 -2.8789 -2.8469 -2.8469 -2.8341 -2.8341 -2.8055 -2.8055 -2.7507 -2.7507 -2.7324 -2.7324 -2.7108 -2.7108 -2.6810 -2.6810 -2.6509 -2.6509 -2.6461 -2.6461 3.2179 3.2179 4.0535 4.0535 5.0244 5.0244 5.2565 5.2565 5.5394 5.5394 5.6531 5.6531 6.1788 6.1788 6.3277 6.3277 6.6213 6.6213 6.8573 6.8573 6.9855 6.9855 7.1779 7.1779 7.2341 7.2341 7.5468 7.5468 8.4048 8.4048 9.0285 9.0285 9.2286 9.2286 11.0416 11.0416 11.3135 11.3135 13.0546 13.0546 13.6645 13.6645 13.7293 13.7293 13.8923 13.8923 13.9477 13.9477 14.1382 14.1382 14.1710 14.1710 14.6967 14.6967 14.9187 14.9187 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 = 0.4000 0.9421 0.2562 ( 6639 PWs) bands (ev): -29.9564 -29.9564 -29.9552 -29.9552 -11.2464 -11.2464 -11.2392 -11.2392 -10.8878 -10.8878 -10.8766 -10.8766 -10.8468 -10.8468 -10.8451 -10.8451 -3.7125 -3.7125 -3.7009 -3.7009 -3.6781 -3.6781 -3.6642 -3.6642 -3.6570 -3.6570 -3.6493 -3.6493 -3.6387 -3.6387 -3.6265 -3.6265 -2.9211 -2.9211 -2.9169 -2.9169 -2.8795 -2.8795 -2.8664 -2.8664 -2.8069 -2.8069 -2.7934 -2.7934 -2.7521 -2.7521 -2.7332 -2.7332 -2.7034 -2.7034 -2.6792 -2.6792 -2.6722 -2.6722 -2.6571 -2.6571 3.4738 3.4738 3.9590 3.9590 4.8773 4.8773 5.0110 5.0110 5.5454 5.5454 5.6459 5.6459 5.8617 5.8617 6.2730 6.2730 6.7005 6.7005 6.9135 6.9135 7.0367 7.0367 7.1573 7.1573 7.2970 7.2970 7.7108 7.7108 8.2905 8.2905 9.6443 9.6443 9.9876 9.9876 10.6158 10.6158 11.8740 11.8740 12.6247 12.6247 13.1415 13.1415 13.3234 13.3234 13.6239 13.6239 13.9038 13.9038 14.1729 14.1729 14.3370 14.3370 14.6768 14.6768 14.7390 14.7390 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 = 0.4000-0.1698 0.0000 ( 6614 PWs) bands (ev): -29.9571 -29.9571 -29.9548 -29.9548 -11.2488 -11.2488 -11.2341 -11.2341 -10.8920 -10.8920 -10.8684 -10.8684 -10.8448 -10.8448 -10.8436 -10.8436 -3.7174 -3.7174 -3.6953 -3.6953 -3.6914 -3.6914 -3.6663 -3.6663 -3.6574 -3.6574 -3.6532 -3.6532 -3.6347 -3.6347 -3.6228 -3.6228 -2.9228 -2.9228 -2.9155 -2.9155 -2.8735 -2.8735 -2.8559 -2.8559 -2.8419 -2.8419 -2.8046 -2.8046 -2.7494 -2.7494 -2.7329 -2.7329 -2.6986 -2.6986 -2.6868 -2.6868 -2.6539 -2.6539 -2.6433 -2.6433 2.7527 2.7527 4.0044 4.0044 5.0704 5.0704 5.3793 5.3793 5.4846 5.4846 5.6778 5.6778 5.9446 5.9446 6.3294 6.3294 6.6041 6.6041 6.6919 6.6919 7.0397 7.0397 7.1242 7.1242 7.2998 7.2998 7.4683 7.4683 8.5264 8.5264 9.1213 9.1213 10.3294 10.3294 12.4440 12.4440 12.5432 12.5432 12.8600 12.8600 13.2811 13.2811 13.6282 13.6282 13.7301 13.7301 13.9899 13.9899 14.1023 14.1023 14.4037 14.4037 14.7009 14.7009 14.7677 14.7677 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 = 0.4000-0.1698 0.2562 ( 6646 PWs) bands (ev): -29.9566 -29.9566 -29.9554 -29.9554 -11.2451 -11.2451 -11.2378 -11.2378 -10.8868 -10.8868 -10.8753 -10.8753 -10.8440 -10.8440 -10.8430 -10.8430 -3.7121 -3.7121 -3.7025 -3.7025 -3.6786 -3.6786 -3.6662 -3.6662 -3.6580 -3.6580 -3.6514 -3.6514 -3.6369 -3.6369 -3.6285 -3.6285 -2.9218 -2.9218 -2.9168 -2.9168 -2.8782 -2.8782 -2.8717 -2.8717 -2.8135 -2.8135 -2.7966 -2.7966 -2.7446 -2.7446 -2.7363 -2.7363 -2.6973 -2.6973 -2.6807 -2.6807 -2.6732 -2.6732 -2.6566 -2.6566 3.0378 3.0378 3.7036 3.7036 4.9922 4.9922 5.1589 5.1589 5.4953 5.4953 5.5912 5.5912 5.8674 5.8674 6.1463 6.1463 6.6813 6.6813 6.8162 6.8162 7.0670 7.0670 7.1218 7.1218 7.2643 7.2643 7.6440 7.6440 8.8488 8.8488 10.6156 10.6156 10.8063 10.8063 11.2166 11.2166 11.7019 11.7019 12.5843 12.5843 12.9533 12.9533 13.2962 13.2962 13.7146 13.7146 14.0039 14.0039 14.1030 14.1030 14.4949 14.4949 14.8595 14.8595 14.9321 14.9321 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 = 0.4000 0.1081-0.0000 ( 6644 PWs) bands (ev): -29.9570 -29.9570 -29.9546 -29.9546 -11.2498 -11.2498 -11.2353 -11.2353 -10.8929 -10.8929 -10.8700 -10.8700 -10.8462 -10.8462 -10.8455 -10.8455 -3.7186 -3.7186 -3.6910 -3.6910 -3.6890 -3.6890 -3.6577 -3.6577 -3.6542 -3.6542 -3.6444 -3.6444 -3.6384 -3.6384 -3.6205 -3.6205 -2.9130 -2.9130 -2.9047 -2.9047 -2.8810 -2.8810 -2.8501 -2.8501 -2.8253 -2.8253 -2.8009 -2.8009 -2.7636 -2.7636 -2.7489 -2.7489 -2.7095 -2.7095 -2.6882 -2.6882 -2.6639 -2.6639 -2.6507 -2.6507 2.8329 2.8329 4.4418 4.4418 4.9285 4.9285 5.3186 5.3186 5.5554 5.5554 5.6577 5.6577 6.0932 6.0932 6.4582 6.4582 6.6389 6.6389 6.8436 6.8436 6.9967 6.9967 7.1657 7.1657 7.3610 7.3610 7.4961 7.4961 8.8235 8.8235 9.0010 9.0010 9.8602 9.8602 10.8372 10.8372 11.3704 11.3704 11.9918 11.9918 12.9922 12.9922 13.3420 13.3420 13.6704 13.6704 13.8215 13.8215 14.2922 14.2922 14.3493 14.3493 14.9751 14.9751 15.0979 15.0980 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 0.9988 0.9988 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 = 0.4000 0.1081 0.2562 ( 6623 PWs) bands (ev): -29.9564 -29.9564 -29.9552 -29.9552 -11.2461 -11.2461 -11.2388 -11.2388 -10.8878 -10.8878 -10.8764 -10.8764 -10.8458 -10.8458 -10.8447 -10.8447 -3.7122 -3.7122 -3.7008 -3.7008 -3.6755 -3.6755 -3.6625 -3.6625 -3.6541 -3.6541 -3.6437 -3.6437 -3.6349 -3.6349 -3.6242 -3.6242 -2.9122 -2.9122 -2.9080 -2.9080 -2.8786 -2.8786 -2.8654 -2.8654 -2.8067 -2.8067 -2.7938 -2.7938 -2.7597 -2.7597 -2.7459 -2.7459 -2.7082 -2.7082 -2.6891 -2.6891 -2.6743 -2.6743 -2.6652 -2.6652 3.1215 3.1215 3.8777 3.8777 5.0007 5.0007 5.2389 5.2389 5.5560 5.5560 5.6311 5.6311 5.9892 5.9892 6.4505 6.4505 6.7186 6.7186 6.9230 6.9230 7.0504 7.0504 7.1340 7.1340 7.4746 7.4746 7.8853 7.8853 8.4089 8.4089 9.6634 9.6634 9.8158 9.8158 11.0212 11.0212 11.6068 11.6068 11.8126 11.8126 12.6135 12.6135 12.9992 12.9992 13.4328 13.4328 13.6451 13.6451 14.2300 14.2300 14.7439 14.7439 14.8326 14.8326 14.9886 14.9886 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 11.4623 ev ! total energy = -881.32572750 Ry Harris-Foulkes estimate = -881.32572751 Ry estimated scf accuracy < 1.9E-09 Ry The total energy is the sum of the following terms: one-electron contribution = -199.85683327 Ry hartree contribution = 174.79503420 Ry xc contribution = -272.78865458 Ry ewald contribution = -583.47512523 Ry smearing contrib. (-TS) = -0.00014862 Ry convergence has been achieved in 10 iterations Writing output data file CaIn2Au.save init_run : 3.74s CPU 3.98s WALL ( 1 calls) electrons : 141.22s CPU 147.30s WALL ( 1 calls) Called by init_run: wfcinit : 3.05s CPU 3.13s WALL ( 1 calls) potinit : 0.08s CPU 0.09s WALL ( 1 calls) Called by electrons: c_bands : 123.48s CPU 126.55s WALL ( 11 calls) sum_band : 15.34s CPU 16.87s WALL ( 11 calls) v_of_rho : 0.12s CPU 0.12s WALL ( 11 calls) v_h : 0.00s CPU 0.01s WALL ( 11 calls) v_xc : 0.12s CPU 0.11s WALL ( 11 calls) newd : 2.35s CPU 3.93s WALL ( 11 calls) mix_rho : 0.07s CPU 0.07s WALL ( 11 calls) Called by c_bands: init_us_2 : 0.20s CPU 0.28s WALL ( 598 calls) cegterg : 118.34s CPU 120.98s WALL ( 286 calls) Called by sum_band: sum_band:bec : 2.72s CPU 2.72s WALL ( 286 calls) addusdens : 1.57s CPU 2.99s WALL ( 11 calls) Called by *egterg: h_psi : 57.40s CPU 58.59s WALL ( 1730 calls) s_psi : 8.66s CPU 8.59s WALL ( 1730 calls) g_psi : 0.14s CPU 0.14s WALL ( 1418 calls) cdiaghg : 40.74s CPU 41.29s WALL ( 1678 calls) cegterg:over : 5.10s CPU 5.22s WALL ( 1418 calls) cegterg:upda : 4.83s CPU 4.71s WALL ( 1418 calls) cegterg:last : 1.50s CPU 1.50s WALL ( 297 calls) cdiaghg:chol : 2.74s CPU 2.56s WALL ( 1678 calls) cdiaghg:inve : 1.86s CPU 1.94s WALL ( 1678 calls) cdiaghg:para : 3.28s CPU 3.53s WALL ( 3356 calls) Called by h_psi: h_psi:vloc : 44.46s CPU 45.29s WALL ( 1730 calls) h_psi:vnl : 12.75s CPU 13.11s WALL ( 1730 calls) add_vuspsi : 6.83s CPU 7.12s WALL ( 1730 calls) General routines calbec : 7.90s CPU 7.96s WALL ( 2016 calls) fft : 0.21s CPU 0.25s WALL ( 335 calls) ffts : 0.02s CPU 0.02s WALL ( 88 calls) fftw : 46.81s CPU 47.49s WALL ( 446900 calls) interpolate : 0.09s CPU 0.09s WALL ( 88 calls) Parallel routines fft_scatter : 16.02s CPU 16.32s WALL ( 447323 calls) PWSCF : 2m31.01s CPU 2m38.96s WALL This run was terminated on: 13:31:35 3Jan2017 =------------------------------------------------------------------------------= JOB DONE. =------------------------------------------------------------------------------=