Program PWSCF v.5.4.0 starts on 22Mar2017 at 2:40:23 This program is part of the open-source Quantum ESPRESSO suite for quantum simulation of materials; please cite "P. Giannozzi et al., J. Phys.:Condens. Matter 21 395502 (2009); URL http://www.quantum-espresso.org", in publications or presentations arising from this work. More details at http://www.quantum-espresso.org/quote Parallel version (MPI & OpenMP), running on 144 processor cores Number of MPI processes: 72 Threads/MPI process: 2 R & G space division: proc/nbgrp/npool/nimage = 72 Waiting for input... Reading input from standard input Current dimensions of program PWSCF are: Max number of different atomic species (ntypx) = 10 Max number of k-points (npk) = 40000 Max angular momentum in pseudopotentials (lmaxx) = 3 file I.rel-pbe-n-rrkjus_psl.1.0.0.UPF: wavefunction(s) 5S renormalized Subspace diagonalization in iterative solution of the eigenvalue problem: one sub-group per band group will be used scalapack distributed-memory algorithm (size of sub-group: 6* 6 procs) Parallelization info -------------------- sticks: dense smooth PW G-vecs: dense smooth PW Min 70 70 18 6996 6996 956 Max 71 71 19 7009 7009 967 Sum 5109 5109 1363 504233 504233 69383 bravais-lattice index = 14 lattice parameter (alat) = 13.0656 a.u. unit-cell volume = 5217.2878 (a.u.)^3 number of atoms/cell = 20 number of atomic types = 3 number of electrons = 176.00 number of Kohn-Sham states= 212 kinetic-energy cutoff = 80.0000 Ry charge density cutoff = 320.0000 Ry convergence threshold = 1.0E-08 mixing beta = 0.7000 number of iterations used = 8 plain mixing Exchange-correlation = PBE ( 1 4 3 4 0 0) Non magnetic calculation with spin-orbit celldm(1)= 13.065565 celldm(2)= 1.172548 celldm(3)= 1.994938 celldm(4)= 0.000000 celldm(5)= 0.000000 celldm(6)= 0.000000 crystal axes: (cart. coord. in units of alat) a(1) = ( 1.000000 0.000000 0.000000 ) a(2) = ( 0.000000 1.172548 0.000000 ) a(3) = ( 0.000000 0.000000 1.994938 ) reciprocal axes: (cart. coord. in units 2 pi/alat) b(1) = ( 1.000000 -0.000000 -0.000000 ) b(2) = ( 0.000000 0.852843 -0.000000 ) b(3) = ( 0.000000 0.000000 0.501269 ) PseudoPot. # 1 for Cr read from file: /users/gautes/Pseudo/Cr.rel-pbe-oncvpsp.UPF MD5 check sum: 05b5af6f30ea3763d55f309fcccb1da3 Pseudo is Norm-conserving, Zval = 14.0 Generated using ONCVPSP code by D. R. Hamann Using radial grid of 1638 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 PseudoPot. # 2 for I read from file: /users/gautes/Pseudo/I.rel-pbe-n-rrkjus_psl.1.0.0.UPF MD5 check sum: 7c65668ffc3f6431347fa26e98076fd5 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 1247 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 Cs read from file: /users/gautes/Pseudo/Cs.rel-pbe-oncvpsp.UPF MD5 check sum: b26d75608c6aa7e713949ad9f7a49707 Pseudo is Norm-conserving, Zval = 9.0 Generated using ONCVPSP code by D. R. Hamann Using radial grid of 2414 points, 14 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 l(11) = 3 l(12) = 3 l(13) = 3 l(14) = 3 atomic species valence mass pseudopotential Cr 14.00 51.99610 Cr( 1.00) I 7.00 126.90450 I( 1.00) Cs 9.00 132.90550 Cs( 1.00) 4 Sym. Ops., with inversion, found ( 2 have fractional translation) (note: 4 additional sym.ops. were found but ignored their fractional translations are incommensurate with FFT grid) s frac. trans. isym = 1 identity cryst. s( 1) = ( 1 0 0 ) ( 0 1 0 ) ( 0 0 1 ) cart. s( 1) = ( 1.0000000 -0.0000000 -0.0000000 ) ( 0.0000000 1.0000000 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) isym = 2 180 deg rotation - cart. axis [0,1,0] cryst. s( 2) = ( -1 0 0 ) f =( 0.0000000 ) ( 0 1 0 ) ( 0.5000000 ) ( 0 0 -1 ) ( 0.5000000 ) cart. s( 2) = ( -1.0000000 0.0000000 -0.0000000 ) f =( 0.0000000 ) ( 0.0000000 1.0000000 -0.0000000 ) ( 0.5862742 ) ( 0.0000000 0.0000000 -1.0000000 ) ( 0.9974689 ) 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 [0,1,0] cryst. s( 4) = ( 1 0 0 ) f =( 0.0000000 ) ( 0 -1 0 ) ( -0.5000000 ) ( 0 0 1 ) ( 0.5000000 ) cart. s( 4) = ( 1.0000000 -0.0000000 0.0000000 ) f =( 0.0000000 ) ( 0.0000000 -1.0000000 0.0000000 ) ( -0.5862742 ) ( 0.0000000 0.0000000 1.0000000 ) ( 0.9974689 ) 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 [0,1,0] -C2 -2 180 deg rotation - cart. axis [0,1,0] E i 3 inversion -i -3 inversion E s_h 4 inv. 180 deg rotation - cart. axis [0,1,0] -s_h -4 inv. 180 deg rotation - cart. axis [0,1,0] E Cartesian axes number of k points= 14 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 0.1670896), wk = 0.0555556 k( 3) = ( 0.0000000 0.2842811 -0.0000000), wk = 0.0555556 k( 4) = ( 0.0000000 0.2842811 0.1670896), wk = 0.1111111 k( 5) = ( 0.2500000 -0.0000000 -0.0000000), wk = 0.0555556 k( 6) = ( 0.2500000 -0.0000000 0.1670896), wk = 0.0555556 k( 7) = ( 0.2500000 0.2842811 -0.0000000), wk = 0.1111111 k( 8) = ( 0.2500000 0.2842811 0.1670896), wk = 0.1111111 k( 9) = ( -0.5000000 0.0000000 0.0000000), wk = 0.0277778 k( 10) = ( -0.5000000 0.0000000 0.1670896), wk = 0.0555556 k( 11) = ( -0.5000000 0.2842811 0.0000000), wk = 0.0555556 k( 12) = ( -0.5000000 0.2842811 0.1670896), wk = 0.1111111 k( 13) = ( -0.2500000 0.0000000 0.1670896), wk = 0.0555556 k( 14) = ( -0.2500000 -0.2842811 0.1670896), wk = 0.1111111 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 = 0.1111111 k( 5) = ( 0.2500000 -0.0000000 -0.0000000), wk = 0.0555556 k( 6) = ( 0.2500000 -0.0000000 0.3333333), wk = 0.0555556 k( 7) = ( 0.2500000 0.3333333 0.0000000), wk = 0.1111111 k( 8) = ( 0.2500000 0.3333333 0.3333333), wk = 0.1111111 k( 9) = ( -0.5000000 0.0000000 0.0000000), wk = 0.0277778 k( 10) = ( -0.5000000 0.0000000 0.3333333), wk = 0.0555556 k( 11) = ( -0.5000000 0.3333333 0.0000000), wk = 0.0555556 k( 12) = ( -0.5000000 0.3333333 0.3333333), wk = 0.1111111 k( 13) = ( -0.2500000 0.0000000 0.3333333), wk = 0.0555556 k( 14) = ( -0.2500000 -0.3333333 0.3333333), wk = 0.1111111 Dense grid: 504233 G-vectors FFT dimensions: ( 75, 90, 150) Largest allocated arrays est. size (Mb) dimensions Kohn-Sham Wavefunctions 5.76 Mb ( 1780, 212) NL pseudopotentials 10.76 Mb ( 890, 792) Each V/rho on FFT grid 0.31 Mb ( 20250) Each G-vector array 0.05 Mb ( 6999) G-vector shells 0.03 Mb ( 3486) Largest temporary arrays est. size (Mb) dimensions Auxiliary wavefunctions 23.03 Mb ( 1780, 848) Each subspace H/S matrix 0.30 Mb ( 141, 141) Each matrix 5.12 Mb ( 792, 2, 212) Arrays for rho mixing 2.47 Mb ( 20250, 8) Initial potential from superposition of free atoms starting charge 175.84063, renormalised to 176.00000 Starting wfc are 216 randomized atomic wfcs total cpu time spent up to now is 18.5 secs per-process dynamical memory: 8.9 Mb Self-consistent Calculation iteration # 1 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.00E-02, avg # of iterations = 5.4 total cpu time spent up to now is 79.7 secs total energy = -1239.29510812 Ry Harris-Foulkes estimate = -1245.17174799 Ry estimated scf accuracy < 7.01133452 Ry iteration # 2 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.98E-03, avg # of iterations = 4.0 total cpu time spent up to now is 151.7 secs total energy = -1233.12643189 Ry Harris-Foulkes estimate = -1266.15642201 Ry estimated scf accuracy < 152.89879323 Ry iteration # 3 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.98E-03, avg # of iterations = 3.4 total cpu time spent up to now is 212.4 secs total energy = -1244.05208315 Ry Harris-Foulkes estimate = -1244.22429517 Ry estimated scf accuracy < 0.71267480 Ry iteration # 4 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 4.05E-04, avg # of iterations = 6.5 total cpu time spent up to now is 269.9 secs total energy = -1243.97097984 Ry Harris-Foulkes estimate = -1244.25880943 Ry estimated scf accuracy < 5.97151734 Ry iteration # 5 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 4.05E-04, avg # of iterations = 1.5 total cpu time spent up to now is 314.0 secs total energy = -1244.07861737 Ry Harris-Foulkes estimate = -1244.25427443 Ry estimated scf accuracy < 5.63506155 Ry iteration # 6 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 4.05E-04, avg # of iterations = 1.0 total cpu time spent up to now is 357.1 secs total energy = -1244.13033668 Ry Harris-Foulkes estimate = -1244.14417135 Ry estimated scf accuracy < 0.05737327 Ry iteration # 7 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap c_bands: 1 eigenvalues not converged ethr = 3.26E-05, avg # of iterations = 12.0 total cpu time spent up to now is 420.7 secs total energy = -1244.13613829 Ry Harris-Foulkes estimate = -1244.14032266 Ry estimated scf accuracy < 0.02202243 Ry iteration # 8 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap c_bands: 2 eigenvalues not converged c_bands: 1 eigenvalues not converged ethr = 1.25E-05, avg # of iterations = 7.2 total cpu time spent up to now is 473.3 secs total energy = -1244.13781018 Ry Harris-Foulkes estimate = -1244.13938254 Ry estimated scf accuracy < 0.00625344 Ry iteration # 9 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap c_bands: 1 eigenvalues not converged ethr = 3.55E-06, avg # of iterations = 8.2 total cpu time spent up to now is 528.2 secs total energy = -1244.13840522 Ry Harris-Foulkes estimate = -1244.13927299 Ry estimated scf accuracy < 0.00559719 Ry iteration # 10 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.18E-06, avg # of iterations = 1.2 total cpu time spent up to now is 571.6 secs total energy = -1244.13870574 Ry Harris-Foulkes estimate = -1244.13889266 Ry estimated scf accuracy < 0.00163841 Ry iteration # 11 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 9.31E-07, avg # of iterations = 1.3 total cpu time spent up to now is 615.1 secs total energy = -1244.13872818 Ry Harris-Foulkes estimate = -1244.13886781 Ry estimated scf accuracy < 0.00329766 Ry iteration # 12 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 9.31E-07, avg # of iterations = 1.0 total cpu time spent up to now is 658.3 secs total energy = -1244.13880426 Ry Harris-Foulkes estimate = -1244.13881144 Ry estimated scf accuracy < 0.00010246 Ry iteration # 13 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 5.82E-08, avg # of iterations = 2.9 total cpu time spent up to now is 706.2 secs total energy = -1244.13880883 Ry Harris-Foulkes estimate = -1244.13881134 Ry estimated scf accuracy < 0.00001598 Ry iteration # 14 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 9.08E-09, avg # of iterations = 4.0 total cpu time spent up to now is 761.9 secs total energy = -1244.13881029 Ry Harris-Foulkes estimate = -1244.13881268 Ry estimated scf accuracy < 0.00005010 Ry iteration # 15 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 9.08E-09, avg # of iterations = 1.1 total cpu time spent up to now is 805.4 secs total energy = -1244.13881060 Ry Harris-Foulkes estimate = -1244.13881284 Ry estimated scf accuracy < 0.00015502 Ry iteration # 16 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 9.08E-09, avg # of iterations = 1.0 total cpu time spent up to now is 848.6 secs total energy = -1244.13881177 Ry Harris-Foulkes estimate = -1244.13881197 Ry estimated scf accuracy < 0.00000529 Ry iteration # 17 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.01E-09, avg # of iterations = 1.0 total cpu time spent up to now is 891.8 secs total energy = -1244.13881186 Ry Harris-Foulkes estimate = -1244.13881191 Ry estimated scf accuracy < 0.00000015 Ry iteration # 18 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 8.73E-11, avg # of iterations = 3.3 total cpu time spent up to now is 949.0 secs total energy = -1244.13881189 Ry Harris-Foulkes estimate = -1244.13881191 Ry estimated scf accuracy < 0.00000009 Ry iteration # 19 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 5.39E-11, avg # of iterations = 1.0 total cpu time spent up to now is 994.0 secs total energy = -1244.13881190 Ry Harris-Foulkes estimate = -1244.13881190 Ry estimated scf accuracy < 0.00000002 Ry iteration # 20 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 9.02E-12, avg # of iterations = 1.0 total cpu time spent up to now is 1037.3 secs total energy = -1244.13881190 Ry Harris-Foulkes estimate = -1244.13881190 Ry estimated scf accuracy < 0.00000001 Ry iteration # 21 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 5.71E-12, avg # of iterations = 2.0 total cpu time spent up to now is 1082.9 secs End of self-consistent calculation k = 0.0000 0.0000 0.0000 ( 63045 PWs) bands (ev): -65.2526 -65.2526 -65.2507 -65.2507 -65.2505 -65.2505 -65.2497 -65.2497 -37.3426 -37.3426 -37.3425 -37.3425 -37.3368 -37.3368 -37.3365 -37.3365 -36.3973 -36.3973 -36.3972 -36.3972 -36.3860 -36.3860 -36.3859 -36.3859 -36.3352 -36.3352 -36.3348 -36.3348 -36.3341 -36.3341 -36.3340 -36.3340 -15.1775 -15.1775 -15.1749 -15.1749 -15.1729 -15.1729 -15.1709 -15.1709 -7.8652 -7.8652 -7.7633 -7.7633 -7.4304 -7.4304 -7.3493 -7.3493 -7.2470 -7.2470 -7.2416 -7.2416 -7.2255 -7.2255 -7.2246 -7.2246 -7.1797 -7.1797 -7.0703 -7.0703 -7.0663 -7.0663 -7.0556 -7.0556 -3.9929 -3.9929 -3.9468 -3.9468 -3.9428 -3.9428 -3.9359 -3.9359 -2.6104 -2.6104 -2.5965 -2.5965 -2.5485 -2.5485 -2.5263 -2.5263 -2.5131 -2.5131 -2.5049 -2.5049 -2.4785 -2.4785 -2.4613 -2.4613 0.2099 0.2099 0.7583 0.7583 0.7988 0.7988 0.8481 0.8481 1.0048 1.0048 1.3737 1.3737 1.5052 1.5052 1.5750 1.5750 1.5804 1.5804 1.6290 1.6290 2.0105 2.0105 2.0884 2.0884 2.1151 2.1151 2.1565 2.1565 2.2367 2.2367 2.2418 2.2418 2.4358 2.4358 2.5019 2.5019 2.5166 2.5166 2.5637 2.5637 2.6383 2.6383 2.6818 2.6818 2.7894 2.7894 2.8073 2.8073 2.8850 2.8850 2.9095 2.9095 2.9359 2.9359 3.0661 3.0661 3.3361 3.3361 3.4516 3.4516 3.5760 3.5760 3.7481 3.7481 4.0806 4.0806 4.1462 4.1462 4.1506 4.1506 4.2655 4.2655 5.0548 5.0548 5.1570 5.1570 5.7429 5.7429 5.7556 5.7556 5.7708 5.7708 5.7936 5.7936 5.8088 5.8088 5.8186 5.8186 5.8393 5.8393 6.0494 6.0494 6.3275 6.3275 6.3326 6.3326 6.3573 6.3573 6.4199 6.4199 6.5218 6.5218 6.5251 6.5251 6.7620 6.7620 7.1096 7.1096 7.1644 7.1644 7.3677 7.3677 8.2179 8.2179 8.7798 8.7798 8.8898 8.8898 9.0268 9.0269 9.1468 9.1599 9.1655 9.2716 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 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.9996 0.9996 0.9980 0.9980 0.9940 0.9940 0.9878 0.9878 0.9464 0.9464 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 0.1671 ( 63104 PWs) bands (ev): -65.2524 -65.2524 -65.2518 -65.2518 -65.2505 -65.2505 -65.2501 -65.2501 -37.3426 -37.3426 -37.3425 -37.3425 -37.3367 -37.3367 -37.3366 -37.3366 -36.3973 -36.3973 -36.3973 -36.3973 -36.3861 -36.3861 -36.3860 -36.3860 -36.3351 -36.3351 -36.3351 -36.3351 -36.3341 -36.3341 -36.3340 -36.3340 -15.1771 -15.1771 -15.1758 -15.1758 -15.1721 -15.1721 -15.1712 -15.1712 -7.8452 -7.8452 -7.7959 -7.7959 -7.3848 -7.3848 -7.3415 -7.3415 -7.2726 -7.2726 -7.2688 -7.2688 -7.2417 -7.2417 -7.2306 -7.2306 -7.1314 -7.1314 -7.0854 -7.0854 -7.0634 -7.0634 -7.0580 -7.0580 -3.9817 -3.9817 -3.9582 -3.9582 -3.9422 -3.9422 -3.9357 -3.9357 -2.5973 -2.5973 -2.5758 -2.5758 -2.5640 -2.5640 -2.5194 -2.5194 -2.5146 -2.5146 -2.5107 -2.5107 -2.4919 -2.4919 -2.4681 -2.4681 0.3205 0.3205 0.5889 0.5889 0.8075 0.8075 0.8316 0.8316 1.0846 1.0846 1.2550 1.2550 1.5474 1.5474 1.5670 1.5670 1.5755 1.5755 1.6016 1.6016 2.0319 2.0319 2.0598 2.0598 2.0993 2.0993 2.1581 2.1581 2.2533 2.2533 2.3297 2.3297 2.4608 2.4608 2.5009 2.5009 2.5494 2.5494 2.6029 2.6029 2.6290 2.6290 2.7260 2.7260 2.7746 2.7746 2.8050 2.8050 2.8497 2.8497 2.9865 2.9865 3.0238 3.0238 3.1075 3.1075 3.2530 3.2530 3.3224 3.3224 3.6611 3.6611 3.8404 3.8404 3.9424 3.9424 4.0382 4.0382 4.1391 4.1391 4.1708 4.1708 5.0960 5.0960 5.1397 5.1397 5.7488 5.7488 5.7525 5.7525 5.7839 5.7839 5.7965 5.7965 5.8086 5.8086 5.8200 5.8200 5.8998 5.8998 6.0057 6.0057 6.3304 6.3304 6.3332 6.3332 6.3710 6.3710 6.4023 6.4023 6.5247 6.5247 6.5264 6.5264 6.8669 6.8669 7.0968 7.0968 7.1454 7.1454 7.1881 7.1881 8.5239 8.5239 8.8297 8.8297 8.8873 8.8873 9.1531 9.1533 9.1701 9.1701 9.2984 9.2989 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 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.9999 0.9999 0.9990 0.9990 0.9976 0.9976 0.9941 0.9941 0.9865 0.9865 0.1719 0.1719 0.0001 0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 0.2843-0.0000 ( 63084 PWs) bands (ev): -65.2526 -65.2526 -65.2511 -65.2511 -65.2504 -65.2504 -65.2501 -65.2501 -37.3426 -37.3426 -37.3425 -37.3425 -37.3368 -37.3368 -37.3365 -37.3365 -36.3973 -36.3973 -36.3973 -36.3973 -36.3860 -36.3860 -36.3859 -36.3859 -36.3352 -36.3352 -36.3349 -36.3349 -36.3341 -36.3341 -36.3340 -36.3340 -15.1763 -15.1763 -15.1740 -15.1740 -15.1738 -15.1738 -15.1718 -15.1718 -7.8208 -7.8208 -7.7602 -7.7602 -7.4098 -7.4098 -7.3688 -7.3688 -7.3563 -7.3563 -7.3034 -7.3034 -7.2020 -7.2020 -7.1595 -7.1595 -7.1118 -7.1118 -7.1050 -7.1050 -7.0992 -7.0992 -7.0668 -7.0668 -3.9677 -3.9677 -3.9433 -3.9433 -3.9366 -3.9366 -3.9340 -3.9340 -2.5809 -2.5809 -2.5410 -2.5410 -2.5313 -2.5313 -2.5265 -2.5265 -2.5144 -2.5144 -2.4795 -2.4795 -2.4725 -2.4725 -2.4675 -2.4675 0.4764 0.4764 0.7491 0.7491 0.7822 0.7822 0.8558 0.8558 1.1714 1.1714 1.3329 1.3329 1.5206 1.5206 1.5303 1.5303 1.5963 1.5963 1.6775 1.6775 1.8088 1.8088 2.0373 2.0373 2.1208 2.1208 2.1661 2.1661 2.1715 2.1715 2.2812 2.2812 2.2891 2.2891 2.5292 2.5292 2.6260 2.6260 2.6361 2.6361 2.6880 2.6880 2.7352 2.7352 2.7560 2.7560 2.8252 2.8252 2.8476 2.8476 2.8843 2.8843 2.9137 2.9137 2.9228 2.9228 3.1458 3.1458 3.2100 3.2100 3.4188 3.4188 3.7016 3.7016 3.7494 3.7494 3.9211 3.9211 4.0190 4.0190 4.0842 4.0842 5.1290 5.1290 5.1722 5.1722 5.7538 5.7538 5.7602 5.7602 5.7901 5.7901 5.7998 5.7998 5.8561 5.8561 5.9201 5.9201 5.9298 5.9298 5.9857 5.9857 6.3503 6.3503 6.3548 6.3548 6.3718 6.3718 6.3991 6.3991 6.5434 6.5434 6.5487 6.5487 6.8536 6.8536 6.8684 6.8684 7.0168 7.0168 7.2972 7.2972 8.5522 8.5522 8.6789 8.6789 8.9872 8.9872 9.4357 9.4357 9.5482 9.5483 9.5983 9.5983 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 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.9998 0.9998 0.9985 0.9985 0.9969 0.9969 0.8376 0.8376 0.0445 0.0445 0.0223 0.0223 0.0004 0.0004 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 0.2843 0.1671 ( 63045 PWs) bands (ev): -65.2516 -65.2516 -65.2510 -65.2510 -65.2506 -65.2506 -65.2501 -65.2501 -37.3426 -37.3426 -37.3425 -37.3425 -37.3366 -37.3366 -37.3365 -37.3365 -36.3974 -36.3974 -36.3973 -36.3973 -36.3859 -36.3859 -36.3858 -36.3858 -36.3350 -36.3350 -36.3349 -36.3349 -36.3341 -36.3341 -36.3340 -36.3340 -15.1759 -15.1759 -15.1750 -15.1750 -15.1728 -15.1728 -15.1720 -15.1720 -7.8079 -7.8079 -7.7780 -7.7780 -7.4106 -7.4106 -7.3919 -7.3919 -7.3145 -7.3145 -7.2740 -7.2740 -7.2224 -7.2224 -7.1910 -7.1910 -7.1228 -7.1228 -7.1142 -7.1142 -7.0755 -7.0755 -7.0613 -7.0613 -3.9629 -3.9629 -3.9461 -3.9461 -3.9389 -3.9389 -3.9336 -3.9336 -2.5753 -2.5753 -2.5540 -2.5540 -2.5259 -2.5259 -2.5185 -2.5185 -2.5139 -2.5139 -2.4860 -2.4860 -2.4723 -2.4723 -2.4662 -2.4662 0.5389 0.5389 0.6992 0.6992 0.7746 0.7746 0.7915 0.7915 1.1943 1.1943 1.2944 1.2944 1.5246 1.5246 1.5406 1.5406 1.6257 1.6257 1.6573 1.6573 1.9340 1.9340 2.0583 2.0583 2.1171 2.1171 2.1726 2.1726 2.2024 2.2024 2.2543 2.2543 2.3958 2.3958 2.5268 2.5268 2.5511 2.5511 2.5671 2.5671 2.6428 2.6428 2.6690 2.6690 2.7215 2.7215 2.7607 2.7607 2.8288 2.8288 2.8718 2.8718 2.9620 2.9620 3.0278 3.0278 3.0834 3.0834 3.1561 3.1561 3.5482 3.5482 3.7033 3.7033 3.7680 3.7680 3.8763 3.8763 4.0397 4.0397 4.1329 4.1329 5.1328 5.1328 5.1579 5.1579 5.7534 5.7534 5.7588 5.7588 5.7930 5.7930 5.7983 5.7983 5.8310 5.8310 5.8733 5.8733 5.9792 5.9792 6.0040 6.0040 6.3459 6.3459 6.3540 6.3540 6.3759 6.3759 6.3899 6.3899 6.5476 6.5476 6.5516 6.5516 6.7861 6.7861 6.8135 6.8135 7.1555 7.1555 7.3036 7.3036 8.6445 8.6445 8.7276 8.7276 9.1499 9.1499 9.3033 9.3033 9.4107 9.4107 9.5349 9.5356 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 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.9998 0.9998 0.9981 0.9981 0.9972 0.9972 0.9702 0.9702 0.5930 0.5930 0.0006 0.0006 0.0001 0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 ( 63049 PWs) bands (ev): -65.2522 -65.2522 -65.2510 -65.2510 -65.2508 -65.2508 -65.2495 -65.2495 -37.3417 -37.3417 -37.3417 -37.3417 -37.3376 -37.3376 -37.3372 -37.3372 -36.3957 -36.3957 -36.3956 -36.3956 -36.3876 -36.3876 -36.3873 -36.3873 -36.3350 -36.3350 -36.3347 -36.3347 -36.3343 -36.3343 -36.3342 -36.3342 -15.1764 -15.1764 -15.1744 -15.1744 -15.1730 -15.1730 -15.1716 -15.1716 -7.8010 -7.8010 -7.6902 -7.6902 -7.4344 -7.4344 -7.4095 -7.4095 -7.2872 -7.2872 -7.2781 -7.2781 -7.2331 -7.2331 -7.2230 -7.2230 -7.1791 -7.1791 -7.0891 -7.0891 -7.0714 -7.0714 -7.0691 -7.0691 -3.9853 -3.9853 -3.9547 -3.9547 -3.9380 -3.9380 -3.9332 -3.9332 -2.5960 -2.5960 -2.5850 -2.5850 -2.5365 -2.5365 -2.5299 -2.5299 -2.5264 -2.5264 -2.5226 -2.5226 -2.4802 -2.4802 -2.4659 -2.4659 0.3321 0.3321 0.6449 0.6449 0.8012 0.8012 0.9263 0.9263 1.3266 1.3266 1.3904 1.3904 1.4377 1.4377 1.4743 1.4743 1.5973 1.5973 1.6111 1.6111 1.8686 1.8686 1.9948 1.9948 2.0597 2.0597 2.0890 2.0890 2.1850 2.1850 2.2443 2.2443 2.4265 2.4265 2.5088 2.5088 2.5204 2.5204 2.6283 2.6283 2.6792 2.6792 2.7453 2.7453 2.7870 2.7870 2.8788 2.8788 2.9830 2.9830 3.0154 3.0154 3.1145 3.1145 3.2004 3.2004 3.4274 3.4274 3.5373 3.5373 3.5473 3.5473 3.6348 3.6348 3.7858 3.7858 3.9528 3.9528 4.0629 4.0629 4.2376 4.2376 5.2957 5.2957 5.4372 5.4372 5.7576 5.7576 5.7806 5.7806 5.7878 5.7878 5.8081 5.8081 5.8213 5.8213 5.8254 5.8254 5.8432 5.8432 6.0045 6.0045 6.1674 6.1674 6.2151 6.2151 6.3929 6.3929 6.4593 6.4593 6.4916 6.4916 6.5768 6.5768 6.7770 6.7770 6.9961 6.9961 7.0440 7.0440 7.2364 7.2364 8.2360 8.2360 8.7576 8.7576 8.7595 8.7595 8.8477 8.8477 9.0319 9.0319 9.1429 9.1430 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 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.9992 0.9992 0.9987 0.9987 0.9943 0.9943 0.9852 0.9852 0.9801 0.9801 0.9298 0.9298 0.0001 0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 0.1671 ( 63051 PWs) bands (ev): -65.2519 -65.2519 -65.2511 -65.2511 -65.2505 -65.2505 -65.2501 -65.2501 -37.3417 -37.3417 -37.3416 -37.3416 -37.3375 -37.3375 -37.3374 -37.3374 -36.3956 -36.3956 -36.3956 -36.3956 -36.3876 -36.3876 -36.3875 -36.3875 -36.3350 -36.3350 -36.3349 -36.3349 -36.3343 -36.3343 -36.3342 -36.3342 -15.1760 -15.1760 -15.1751 -15.1751 -15.1725 -15.1725 -15.1719 -15.1719 -7.7800 -7.7800 -7.7271 -7.7271 -7.4154 -7.4154 -7.3726 -7.3726 -7.3429 -7.3429 -7.2703 -7.2703 -7.2265 -7.2265 -7.2208 -7.2208 -7.1600 -7.1600 -7.1111 -7.1111 -7.0703 -7.0703 -7.0688 -7.0688 -3.9747 -3.9747 -3.9515 -3.9515 -3.9484 -3.9484 -3.9360 -3.9360 -2.5774 -2.5774 -2.5701 -2.5701 -2.5507 -2.5507 -2.5259 -2.5259 -2.5217 -2.5217 -2.5114 -2.5114 -2.5092 -2.5092 -2.4783 -2.4783 0.4310 0.4310 0.6648 0.6648 0.7076 0.7076 0.8467 0.8467 1.3318 1.3318 1.3811 1.3811 1.4388 1.4388 1.4703 1.4703 1.5772 1.5772 1.6036 1.6036 1.8713 1.8713 1.9316 1.9316 2.0526 2.0526 2.0848 2.0848 2.3118 2.3118 2.3627 2.3627 2.4010 2.4010 2.4949 2.4949 2.5289 2.5289 2.6050 2.6050 2.6643 2.6643 2.7569 2.7569 2.8304 2.8304 2.9230 2.9230 2.9531 2.9531 3.0380 3.0380 3.1757 3.1757 3.2936 3.2936 3.4174 3.4174 3.4581 3.4581 3.4967 3.4967 3.6395 3.6395 3.7696 3.7696 3.9606 3.9606 3.9784 3.9784 4.1061 4.1061 5.3436 5.3436 5.4093 5.4093 5.7647 5.7647 5.7783 5.7783 5.7952 5.7952 5.8055 5.8055 5.8232 5.8232 5.8322 5.8322 5.8836 5.8836 5.9716 5.9716 6.1800 6.1800 6.2047 6.2047 6.4267 6.4267 6.4705 6.4705 6.4847 6.4847 6.5346 6.5346 6.8625 6.8625 6.9990 6.9990 7.0282 7.0282 7.0950 7.0950 8.3927 8.3927 8.7488 8.7488 8.8628 8.8628 8.9467 8.9467 9.1003 9.1003 9.2097 9.2101 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 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9998 0.9998 0.9994 0.9994 0.9978 0.9978 0.9953 0.9953 0.9830 0.9830 0.9675 0.9675 0.4051 0.4051 0.0011 0.0011 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 0.2843-0.0000 ( 63030 PWs) bands (ev): -65.2516 -65.2516 -65.2512 -65.2512 -65.2502 -65.2502 -65.2499 -65.2499 -37.3416 -37.3416 -37.3416 -37.3416 -37.3375 -37.3375 -37.3374 -37.3374 -36.3956 -36.3956 -36.3955 -36.3955 -36.3875 -36.3875 -36.3875 -36.3875 -36.3350 -36.3350 -36.3349 -36.3349 -36.3342 -36.3342 -36.3342 -36.3342 -15.1754 -15.1754 -15.1738 -15.1738 -15.1736 -15.1736 -15.1722 -15.1722 -7.7558 -7.7558 -7.6875 -7.6875 -7.4222 -7.4222 -7.4073 -7.4073 -7.3499 -7.3499 -7.2740 -7.2740 -7.2496 -7.2496 -7.2131 -7.2131 -7.1307 -7.1307 -7.1249 -7.1249 -7.1125 -7.1125 -7.0887 -7.0887 -3.9604 -3.9604 -3.9428 -3.9428 -3.9334 -3.9334 -3.9324 -3.9324 -2.5613 -2.5613 -2.5356 -2.5356 -2.5256 -2.5256 -2.5182 -2.5182 -2.5159 -2.5159 -2.4938 -2.4938 -2.4763 -2.4763 -2.4750 -2.4750 0.5679 0.5679 0.7684 0.7684 0.8827 0.8827 0.9720 0.9720 1.2636 1.2636 1.3029 1.3029 1.3847 1.3847 1.4709 1.4709 1.5746 1.5746 1.6264 1.6264 1.7999 1.7999 1.9288 1.9288 2.0105 2.0105 2.0983 2.0983 2.2125 2.2125 2.3110 2.3110 2.4196 2.4196 2.4820 2.4820 2.5081 2.5081 2.5914 2.5914 2.6569 2.6569 2.7138 2.7138 2.7420 2.7420 2.8700 2.8700 2.9493 2.9493 3.0077 3.0077 3.0816 3.0816 3.1349 3.1349 3.2791 3.2791 3.3857 3.3857 3.4623 3.4623 3.5282 3.5282 3.7044 3.7044 3.7416 3.7416 3.8631 3.8631 3.9743 3.9743 5.3913 5.3913 5.4672 5.4672 5.7641 5.7641 5.7710 5.7710 5.8142 5.8142 5.8288 5.8288 5.8475 5.8475 5.8969 5.8969 5.9168 5.9168 5.9514 5.9514 6.2009 6.2009 6.2350 6.2350 6.3594 6.3594 6.3760 6.3760 6.4746 6.4746 6.5726 6.5726 6.8278 6.8278 6.8571 6.8571 6.9518 6.9518 7.1688 7.1688 8.5563 8.5563 8.9770 8.9770 9.1175 9.1175 9.1477 9.1478 9.4103 9.4103 9.5549 9.5550 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 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9998 0.9998 0.9996 0.9996 0.9911 0.9911 0.9745 0.9745 0.9062 0.9062 0.2041 0.2041 0.0561 0.0561 0.0047 0.0047 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 0.2843 0.1671 ( 63046 PWs) bands (ev): -65.2514 -65.2514 -65.2514 -65.2514 -65.2503 -65.2503 -65.2502 -65.2502 -37.3417 -37.3417 -37.3416 -37.3416 -37.3375 -37.3375 -37.3374 -37.3374 -36.3956 -36.3956 -36.3956 -36.3956 -36.3876 -36.3876 -36.3875 -36.3875 -36.3350 -36.3350 -36.3349 -36.3349 -36.3343 -36.3343 -36.3342 -36.3342 -15.1752 -15.1752 -15.1745 -15.1745 -15.1729 -15.1729 -15.1724 -15.1724 -7.7427 -7.7427 -7.7072 -7.7072 -7.4225 -7.4225 -7.4168 -7.4168 -7.3099 -7.3099 -7.2665 -7.2665 -7.2509 -7.2509 -7.2300 -7.2300 -7.1465 -7.1465 -7.1442 -7.1442 -7.0993 -7.0993 -7.0800 -7.0800 -3.9556 -3.9556 -3.9423 -3.9423 -3.9380 -3.9380 -3.9330 -3.9330 -2.5576 -2.5576 -2.5405 -2.5405 -2.5257 -2.5257 -2.5187 -2.5187 -2.5129 -2.5129 -2.4882 -2.4882 -2.4831 -2.4831 -2.4734 -2.4734 0.6192 0.6192 0.7568 0.7568 0.8147 0.8147 0.9254 0.9254 1.2662 1.2662 1.3165 1.3165 1.3772 1.3772 1.4662 1.4662 1.6003 1.6003 1.6600 1.6600 1.8851 1.8851 1.9619 1.9619 2.0437 2.0437 2.1080 2.1080 2.2006 2.2006 2.3006 2.3006 2.3767 2.3767 2.4397 2.4397 2.5156 2.5156 2.5575 2.5575 2.6191 2.6191 2.6734 2.6734 2.7443 2.7443 2.8416 2.8416 2.9402 2.9402 3.0365 3.0365 3.0960 3.0960 3.1682 3.1682 3.2458 3.2458 3.3650 3.3650 3.4276 3.4276 3.5582 3.5582 3.6929 3.6929 3.8125 3.8125 3.8754 3.8754 4.0069 4.0069 5.3990 5.3990 5.4462 5.4462 5.7626 5.7626 5.7696 5.7696 5.8144 5.8144 5.8237 5.8237 5.8350 5.8350 5.8589 5.8589 5.9471 5.9471 5.9754 5.9754 6.2090 6.2090 6.2288 6.2288 6.3417 6.3417 6.3516 6.3516 6.5129 6.5129 6.5636 6.5636 6.7754 6.7754 6.8549 6.8549 7.0393 7.0393 7.1608 7.1608 8.6593 8.6593 8.9115 8.9115 9.1440 9.1440 9.2405 9.2405 9.3720 9.3720 9.5060 9.5061 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 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9998 0.9998 0.9997 0.9997 0.9910 0.9910 0.9824 0.9824 0.9605 0.9605 0.8073 0.8073 0.0064 0.0064 0.0008 0.0008 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 0.0000 0.0000 ( 62926 PWs) bands (ev): 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2.6367 2.6367 2.6367 2.6367 2.7297 2.7297 2.7298 2.7298 2.8286 2.8286 2.8286 2.8286 3.0024 3.0024 3.0024 3.0024 3.3149 3.3149 3.3149 3.3149 3.4171 3.4171 3.4171 3.4171 3.7014 3.7014 3.7014 3.7014 3.8556 3.8556 3.8556 3.8556 4.0381 4.0381 4.0381 4.0381 5.7240 5.7240 5.7244 5.7244 5.7727 5.7727 5.7728 5.7728 5.7801 5.7801 5.7802 5.7802 5.8223 5.8223 5.8224 5.8224 5.8727 5.8727 5.8728 5.8728 5.9433 5.9433 5.9435 5.9435 6.4470 6.4470 6.4473 6.4473 6.5922 6.5922 6.5925 6.5925 6.8419 6.8419 6.8420 6.8420 7.0306 7.0306 7.0308 7.0308 8.4520 8.4520 8.4521 8.4521 8.8696 8.8696 8.8696 8.8696 8.9018 8.9018 8.9018 8.9018 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 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9996 0.9996 0.9996 0.9996 0.9993 0.9993 0.9993 0.9993 0.9840 0.9840 0.9840 0.9840 0.6023 0.6023 0.6015 0.6015 0.0084 0.0084 0.0083 0.0083 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 0.0000 0.1671 ( 63018 PWs) bands (ev): -65.2512 -65.2512 -65.2509 -65.2509 -65.2504 -65.2504 -65.2501 -65.2501 -37.3398 -37.3398 -37.3398 -37.3398 -37.3393 -37.3393 -37.3392 -37.3392 -36.3919 -36.3919 -36.3919 -36.3919 -36.3910 -36.3910 -36.3910 -36.3910 -36.3347 -36.3347 -36.3347 -36.3347 -36.3346 -36.3346 -36.3345 -36.3345 -15.1737 -15.1737 -15.1737 -15.1737 -15.1736 -15.1736 -15.1736 -15.1736 -7.6092 -7.6092 -7.6092 -7.6092 -7.5507 -7.5507 -7.5507 -7.5507 -7.2938 -7.2938 -7.2938 -7.2938 -7.2228 -7.2228 -7.2228 -7.2228 -7.1172 -7.1172 -7.1172 -7.1172 -7.1120 -7.1120 -7.1120 -7.1120 -3.9616 -3.9616 -3.9616 -3.9616 -3.9407 -3.9407 -3.9407 -3.9407 -2.5574 -2.5574 -2.5574 -2.5574 -2.5415 -2.5415 -2.5415 -2.5415 -2.5286 -2.5286 -2.5286 -2.5286 -2.4969 -2.4969 -2.4969 -2.4969 0.6179 0.6179 0.6180 0.6180 0.8134 0.8134 0.8134 0.8134 1.4031 1.4031 1.4031 1.4031 1.4439 1.4439 1.4439 1.4439 1.6904 1.6904 1.6904 1.6904 1.7387 1.7387 1.7387 1.7387 2.1055 2.1055 2.1055 2.1055 2.1551 2.1551 2.1552 2.1552 2.4838 2.4838 2.4838 2.4838 2.6043 2.6043 2.6043 2.6043 2.7615 2.7615 2.7615 2.7615 2.8103 2.8103 2.8103 2.8103 3.0886 3.0886 3.0886 3.0886 3.2851 3.2851 3.2851 3.2851 3.4696 3.4696 3.4696 3.4696 3.6578 3.6578 3.6578 3.6578 3.8376 3.8376 3.8376 3.8376 3.9371 3.9371 3.9371 3.9371 5.7501 5.7501 5.7503 5.7503 5.7695 5.7695 5.7696 5.7696 5.7918 5.7918 5.7919 5.7919 5.8249 5.8249 5.8251 5.8251 5.8643 5.8643 5.8643 5.8643 5.9083 5.9083 5.9085 5.9085 6.4989 6.4989 6.4992 6.4992 6.5708 6.5708 6.5711 6.5711 6.8658 6.8658 6.8660 6.8660 6.9609 6.9609 6.9611 6.9611 8.6229 8.6229 8.6230 8.6230 8.9619 8.9619 8.9620 8.9621 9.0199 9.0199 9.0200 9.0201 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 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.9999 0.9999 0.9997 0.9997 0.9997 0.9997 0.9983 0.9983 0.9983 0.9983 0.9807 0.9807 0.9805 0.9805 0.7381 0.7381 0.7376 0.7376 0.0998 0.0998 0.0989 0.0989 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 0.2843 0.0000 ( 62976 PWs) bands (ev): -65.2510 -65.2510 -65.2506 -65.2506 -65.2502 -65.2502 -65.2498 -65.2498 -37.3398 -37.3398 -37.3397 -37.3397 -37.3392 -37.3392 -37.3392 -37.3392 -36.3919 -36.3919 -36.3919 -36.3919 -36.3910 -36.3910 -36.3909 -36.3909 -36.3347 -36.3347 -36.3346 -36.3346 -36.3345 -36.3345 -36.3345 -36.3345 -15.1736 -15.1736 -15.1736 -15.1736 -15.1735 -15.1735 -15.1735 -15.1735 -7.5908 -7.5908 -7.5905 -7.5905 -7.5103 -7.5103 -7.5091 -7.5091 -7.3380 -7.3380 -7.3368 -7.3368 -7.2095 -7.2095 -7.2093 -7.2093 -7.1637 -7.1637 -7.1634 -7.1634 -7.1234 -7.1234 -7.1232 -7.1232 -3.9490 -3.9490 -3.9486 -3.9486 -3.9302 -3.9302 -3.9293 -3.9293 -2.5364 -2.5364 -2.5361 -2.5361 -2.5197 -2.5197 -2.5195 -2.5195 -2.5088 -2.5088 -2.5069 -2.5069 -2.4836 -2.4836 -2.4784 -2.4784 0.7211 0.7211 0.7333 0.7333 0.9568 0.9568 1.0683 1.0683 1.3049 1.3049 1.3687 1.3687 1.3902 1.3902 1.3933 1.3933 1.4915 1.4915 1.6820 1.6820 1.7546 1.7546 1.8216 1.8216 1.8761 1.8761 2.0777 2.0777 2.1471 2.1471 2.2960 2.2960 2.4112 2.4112 2.5393 2.5393 2.6098 2.6098 2.6322 2.6322 2.6972 2.6972 2.7254 2.7254 2.7536 2.7536 2.8718 2.8718 2.9465 2.9465 3.0718 3.0718 3.1222 3.1222 3.1678 3.1678 3.2880 3.2880 3.3789 3.3789 3.4689 3.4689 3.4756 3.4756 3.6991 3.6991 3.7998 3.7998 3.8833 3.8833 3.8866 3.8866 5.7516 5.7516 5.7744 5.7744 5.7766 5.7766 5.8061 5.8061 5.8083 5.8083 5.8229 5.8229 5.8484 5.8484 5.8646 5.8646 5.8932 5.8932 5.8970 5.8970 5.9091 5.9091 5.9600 5.9600 6.4496 6.4496 6.4522 6.4522 6.4865 6.4865 6.4943 6.4943 6.7932 6.7932 6.8010 6.8010 6.9336 6.9336 6.9637 6.9637 8.8373 8.8373 8.8488 8.8488 9.1996 9.1996 9.2226 9.2226 9.3494 9.3494 9.3688 9.3688 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 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.9995 0.9995 0.9994 0.9994 0.9951 0.9951 0.9942 0.9942 0.9834 0.9834 0.9009 0.9009 0.7344 0.7344 0.2523 0.2523 0.2026 0.2026 0.0949 0.0949 0.0025 0.0025 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 0.2843 0.1671 ( 63054 PWs) bands (ev): -65.2513 -65.2513 -65.2512 -65.2512 -65.2505 -65.2505 -65.2504 -65.2504 -37.3398 -37.3398 -37.3398 -37.3398 -37.3393 -37.3393 -37.3393 -37.3393 -36.3920 -36.3920 -36.3920 -36.3920 -36.3910 -36.3910 -36.3910 -36.3910 -36.3348 -36.3348 -36.3347 -36.3347 -36.3346 -36.3346 -36.3346 -36.3346 -15.1736 -15.1736 -15.1736 -15.1736 -15.1735 -15.1735 -15.1735 -15.1735 -7.5781 -7.5781 -7.5781 -7.5781 -7.5351 -7.5351 -7.5346 -7.5346 -7.3079 -7.3079 -7.3074 -7.3074 -7.2233 -7.2233 -7.2232 -7.2232 -7.1656 -7.1656 -7.1654 -7.1654 -7.1248 -7.1248 -7.1247 -7.1247 -3.9449 -3.9449 -3.9444 -3.9444 -3.9343 -3.9343 -3.9336 -3.9336 -2.5359 -2.5359 -2.5357 -2.5357 -2.5221 -2.5221 -2.5216 -2.5216 -2.5030 -2.5030 -2.5025 -2.5025 -2.4847 -2.4847 -2.4820 -2.4820 0.7683 0.7683 0.7701 0.7701 0.8928 0.8928 0.9369 0.9369 1.3337 1.3337 1.3598 1.3598 1.3816 1.3816 1.3864 1.3864 1.6144 1.6144 1.7244 1.7244 1.7369 1.7369 1.7948 1.7948 1.9814 1.9814 2.1048 2.1048 2.1260 2.1260 2.2697 2.2697 2.3945 2.3945 2.4842 2.4842 2.5984 2.5984 2.6049 2.6049 2.6969 2.6969 2.7101 2.7101 2.7797 2.7797 2.8265 2.8265 2.9694 2.9694 3.0077 3.0077 3.1106 3.1106 3.1500 3.1500 3.3194 3.3194 3.3366 3.3366 3.4808 3.4808 3.5225 3.5225 3.7253 3.7253 3.8168 3.8168 3.8978 3.8978 3.9185 3.9185 5.7498 5.7498 5.7548 5.7548 5.7668 5.7668 5.7897 5.7897 5.8239 5.8239 5.8296 5.8296 5.8534 5.8534 5.8610 5.8610 5.8949 5.8949 5.8976 5.8976 5.9220 5.9220 5.9466 5.9466 6.4195 6.4195 6.4200 6.4200 6.4810 6.4810 6.4841 6.4841 6.8426 6.8426 6.8484 6.8484 6.9389 6.9389 6.9519 6.9519 8.9426 8.9426 8.9436 8.9436 9.1990 9.1990 9.2117 9.2118 9.3365 9.3366 9.3412 9.3414 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 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.9999 0.9999 0.9997 0.9997 0.9985 0.9985 0.9821 0.9821 0.9731 0.9731 0.8628 0.8628 0.7825 0.7825 0.2295 0.2295 0.1958 0.1958 0.0389 0.0389 0.0066 0.0066 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 0.1671 ( 63051 PWs) bands (ev): -65.2519 -65.2519 -65.2511 -65.2511 -65.2505 -65.2505 -65.2501 -65.2501 -37.3417 -37.3417 -37.3416 -37.3416 -37.3375 -37.3375 -37.3374 -37.3374 -36.3956 -36.3956 -36.3956 -36.3956 -36.3876 -36.3876 -36.3875 -36.3875 -36.3350 -36.3350 -36.3349 -36.3349 -36.3343 -36.3343 -36.3342 -36.3342 -15.1760 -15.1760 -15.1751 -15.1751 -15.1725 -15.1725 -15.1719 -15.1719 -7.7800 -7.7800 -7.7271 -7.7271 -7.4154 -7.4154 -7.3726 -7.3726 -7.3429 -7.3429 -7.2703 -7.2703 -7.2265 -7.2265 -7.2208 -7.2208 -7.1600 -7.1600 -7.1111 -7.1111 -7.0703 -7.0703 -7.0688 -7.0688 -3.9747 -3.9747 -3.9515 -3.9515 -3.9484 -3.9484 -3.9360 -3.9360 -2.5774 -2.5774 -2.5701 -2.5701 -2.5507 -2.5507 -2.5259 -2.5259 -2.5217 -2.5217 -2.5114 -2.5114 -2.5092 -2.5092 -2.4783 -2.4783 0.4310 0.4310 0.6648 0.6648 0.7076 0.7076 0.8467 0.8467 1.3318 1.3318 1.3811 1.3811 1.4388 1.4388 1.4703 1.4703 1.5772 1.5772 1.6036 1.6036 1.8713 1.8713 1.9316 1.9316 2.0526 2.0526 2.0848 2.0848 2.3118 2.3118 2.3626 2.3626 2.4010 2.4010 2.4949 2.4949 2.5289 2.5289 2.6050 2.6050 2.6643 2.6643 2.7569 2.7569 2.8304 2.8304 2.9230 2.9230 2.9531 2.9531 3.0380 3.0380 3.1757 3.1757 3.2936 3.2936 3.4174 3.4174 3.4581 3.4581 3.4967 3.4967 3.6395 3.6395 3.7696 3.7696 3.9606 3.9606 3.9784 3.9784 4.1061 4.1061 5.3436 5.3436 5.4093 5.4093 5.7647 5.7647 5.7784 5.7784 5.7952 5.7952 5.8055 5.8055 5.8232 5.8232 5.8322 5.8322 5.8836 5.8836 5.9716 5.9716 6.1799 6.1799 6.2047 6.2047 6.4267 6.4267 6.4704 6.4704 6.4846 6.4846 6.5347 6.5347 6.8625 6.8625 6.9990 6.9990 7.0282 7.0282 7.0950 7.0950 8.3927 8.3927 8.7488 8.7488 8.8628 8.8628 8.9468 8.9468 9.1004 9.1005 9.2109 9.2112 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 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9998 0.9998 0.9994 0.9994 0.9978 0.9978 0.9953 0.9953 0.9830 0.9830 0.9674 0.9674 0.4048 0.4048 0.0011 0.0011 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 =-0.2500-0.2843 0.1671 ( 63046 PWs) bands (ev): -65.2514 -65.2514 -65.2514 -65.2514 -65.2503 -65.2503 -65.2502 -65.2502 -37.3417 -37.3417 -37.3416 -37.3416 -37.3375 -37.3375 -37.3374 -37.3374 -36.3956 -36.3956 -36.3956 -36.3956 -36.3876 -36.3876 -36.3875 -36.3875 -36.3350 -36.3350 -36.3349 -36.3349 -36.3343 -36.3343 -36.3342 -36.3342 -15.1752 -15.1752 -15.1745 -15.1745 -15.1729 -15.1729 -15.1724 -15.1724 -7.7427 -7.7427 -7.7072 -7.7072 -7.4225 -7.4225 -7.4168 -7.4168 -7.3099 -7.3099 -7.2666 -7.2666 -7.2509 -7.2509 -7.2300 -7.2300 -7.1465 -7.1465 -7.1442 -7.1442 -7.0993 -7.0993 -7.0800 -7.0800 -3.9556 -3.9556 -3.9423 -3.9423 -3.9380 -3.9380 -3.9330 -3.9330 -2.5576 -2.5576 -2.5405 -2.5405 -2.5257 -2.5257 -2.5187 -2.5187 -2.5129 -2.5129 -2.4882 -2.4882 -2.4831 -2.4831 -2.4734 -2.4734 0.6192 0.6192 0.7568 0.7568 0.8147 0.8147 0.9254 0.9254 1.2662 1.2662 1.3165 1.3165 1.3772 1.3772 1.4662 1.4662 1.6003 1.6003 1.6600 1.6600 1.8851 1.8851 1.9619 1.9619 2.0437 2.0437 2.1080 2.1080 2.2006 2.2006 2.3006 2.3006 2.3767 2.3767 2.4397 2.4397 2.5156 2.5156 2.5575 2.5575 2.6191 2.6191 2.6734 2.6734 2.7443 2.7443 2.8416 2.8416 2.9402 2.9402 3.0365 3.0365 3.0960 3.0960 3.1682 3.1682 3.2458 3.2458 3.3650 3.3650 3.4276 3.4276 3.5582 3.5582 3.6929 3.6929 3.8125 3.8125 3.8754 3.8754 4.0069 4.0069 5.3990 5.3990 5.4462 5.4462 5.7626 5.7626 5.7696 5.7696 5.8144 5.8144 5.8237 5.8237 5.8350 5.8350 5.8589 5.8589 5.9471 5.9471 5.9754 5.9754 6.2090 6.2090 6.2288 6.2288 6.3417 6.3417 6.3516 6.3516 6.5129 6.5129 6.5636 6.5636 6.7754 6.7754 6.8549 6.8549 7.0393 7.0393 7.1608 7.1608 8.6593 8.6593 8.9115 8.9115 9.1440 9.1440 9.2405 9.2405 9.3720 9.3720 9.5061 9.5062 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 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9998 0.9998 0.9997 0.9997 0.9910 0.9910 0.9824 0.9824 0.9605 0.9605 0.8073 0.8073 0.0064 0.0064 0.0008 0.0008 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 the Fermi energy is 5.8784 ev ! total energy = -1244.13881190 Ry Harris-Foulkes estimate = -1244.13881190 Ry estimated scf accuracy < 6.0E-09 Ry The total energy is the sum of the following terms: one-electron contribution = -748.44452623 Ry hartree contribution = 427.49793080 Ry xc contribution = -293.63453369 Ry ewald contribution = -629.55528444 Ry smearing contrib. (-TS) = -0.00239833 Ry convergence has been achieved in 21 iterations Writing output data file CsCrI3.save init_run : 22.15s CPU 16.82s WALL ( 1 calls) electrons : 1420.80s CPU 1064.53s WALL ( 1 calls) Called by init_run: wfcinit : 19.47s CPU 14.84s WALL ( 1 calls) potinit : 0.34s CPU 0.24s WALL ( 1 calls) Called by electrons: c_bands : 1037.46s CPU 859.47s WALL ( 21 calls) sum_band : 353.72s CPU 183.00s WALL ( 21 calls) v_of_rho : 1.28s CPU 0.67s WALL ( 22 calls) v_h : 0.08s CPU 0.05s WALL ( 22 calls) v_xc : 1.20s CPU 0.62s WALL ( 22 calls) newd : 28.19s CPU 21.32s WALL ( 22 calls) mix_rho : 0.92s CPU 0.49s WALL ( 21 calls) Called by c_bands: init_us_2 : 9.24s CPU 4.86s WALL ( 602 calls) cegterg : 892.54s CPU 784.01s WALL ( 294 calls) Called by sum_band: sum_band:bec : 15.70s CPU 7.97s WALL ( 294 calls) addusdens : 6.42s CPU 4.30s WALL ( 21 calls) Called by *egterg: h_psi : 621.57s CPU 514.80s WALL ( 1288 calls) s_psi : 64.90s CPU 64.74s WALL ( 1288 calls) g_psi : 1.38s CPU 1.39s WALL ( 980 calls) cdiaghg : 75.86s CPU 76.26s WALL ( 1274 calls) cegterg:over : 45.09s CPU 45.06s WALL ( 980 calls) cegterg:upda : 42.46s CPU 42.58s WALL ( 980 calls) cegterg:last : 17.01s CPU 16.97s WALL ( 294 calls) cdiaghg:chol : 3.76s CPU 3.91s WALL ( 1274 calls) cdiaghg:inve : 2.98s CPU 3.00s WALL ( 1274 calls) cdiaghg:para : 6.12s CPU 6.32s WALL ( 2548 calls) Called by h_psi: h_psi:vloc : 469.14s CPU 363.18s WALL ( 1288 calls) h_psi:vnl : 148.02s CPU 147.98s WALL ( 1288 calls) add_vuspsi : 74.39s CPU 74.55s WALL ( 1288 calls) General routines calbec : 165.55s CPU 120.22s WALL ( 1582 calls) fft : 2.88s CPU 1.51s WALL ( 414 calls) fftw : 668.21s CPU 458.16s WALL ( 696972 calls) Parallel routines fft_scatter : 270.94s CPU 223.60s WALL ( 697386 calls) PWSCF : 24m32.52s CPU 18m36.48s WALL This run was terminated on: 2:59: 0 22Mar2017 =------------------------------------------------------------------------------= JOB DONE. =------------------------------------------------------------------------------=