Program PWSCF v.5.4.0 starts on 3Aug2017 at 18:25:34 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 72 processor cores Number of MPI processes: 36 Threads/MPI process: 2 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 Nb.rel-pbe-spn-rrkjus_psl.1.0.0.UPF: wavefunction(s) 4S 4P 4P 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: 4* 4 procs) Parallelization info -------------------- sticks: dense smooth PW G-vecs: dense smooth PW Min 73 73 19 6607 6607 926 Max 74 74 21 6614 6614 932 Sum 2635 2635 721 237921 237921 33443 bravais-lattice index = 14 lattice parameter (alat) = 10.9264 a.u. unit-cell volume = 2461.4154 (a.u.)^3 number of atoms/cell = 20 number of atomic types = 3 number of electrons = 180.00 number of Kohn-Sham states= 216 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)= 10.926396 celldm(2)= 1.000000 celldm(3)= 2.178831 celldm(4)= 0.000000 celldm(5)= 0.000000 celldm(6)= -0.500000 crystal axes: (cart. coord. in units of alat) a(1) = ( 1.000000 0.000000 0.000000 ) a(2) = ( -0.500000 0.866025 0.000000 ) a(3) = ( 0.000000 0.000000 2.178831 ) reciprocal axes: (cart. coord. in units 2 pi/alat) b(1) = ( 1.000000 0.577350 -0.000000 ) b(2) = ( 0.000000 1.154701 -0.000000 ) b(3) = ( 0.000000 0.000000 0.458962 ) PseudoPot. # 1 for S read from file: /users/gautes/Pseudo/S.rel-pbe-n-rrkjus_psl.1.0.0.UPF MD5 check sum: 95f1324244b600346090892298cb4451 Pseudo is Ultrasoft + core correction, Zval = 6.0 Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9656 Using radial grid of 1151 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 Nb read from file: /users/gautes/Pseudo/Nb.rel-pbe-spn-rrkjus_psl.1.0.0.UPF MD5 check sum: c1e153ab096482f446ae869583c6ae55 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 1227 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 Mn read from file: /users/gautes/Pseudo/Mn.rel-pbe-oncvpsp.UPF MD5 check sum: d838f0974ec4eb0180564ac5264e0bcc Pseudo is Norm-conserving, Zval = 15.0 Generated using ONCVPSP code by D. R. Hamann Using radial grid of 1464 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 atomic species valence mass pseudopotential S 6.00 32.06500 S( 1.00) Nb 13.00 92.90640 Nb( 1.00) Mn 15.00 54.93800 Mn( 1.00) 6 Sym. Ops. (no inversion) found (note: 6 additional sym.ops. were found but ignored their fractional translations are incommensurate with FFT grid) s frac. trans. isym = 1 identity cryst. s( 1) = ( 1 0 0 ) ( 0 1 0 ) ( 0 0 1 ) cart. s( 1) = ( 1.0000000 0.0000000 -0.0000000 ) ( 0.0000000 1.0000000 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) isym = 2 180 deg rotation - cart. axis [1,0,0] cryst. s( 2) = ( 1 0 0 ) ( -1 -1 0 ) ( 0 0 -1 ) cart. s( 2) = ( 1.0000000 -0.0000000 -0.0000000 ) ( 0.0000000 -1.0000000 -0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) isym = 3 120 deg rotation - cryst. axis [0,0,1] cryst. s( 3) = ( 0 1 0 ) ( -1 -1 0 ) ( 0 0 1 ) cart. s( 3) = ( -0.5000000 -0.8660254 0.0000000 ) ( 0.8660254 -0.5000000 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) isym = 4 120 deg rotation - cryst. axis [0,0,-1] cryst. s( 4) = ( -1 -1 0 ) ( 1 0 0 ) ( 0 0 1 ) cart. s( 4) = ( -0.5000000 0.8660254 0.0000000 ) ( -0.8660254 -0.5000000 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) isym = 5 180 deg rotation - cryst. axis [0,1,0] cryst. s( 5) = ( -1 -1 0 ) ( 0 1 0 ) ( 0 0 -1 ) cart. s( 5) = ( -0.5000000 -0.8660254 0.0000000 ) ( -0.8660254 0.5000000 -0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) isym = 6 180 deg rotation - cryst. axis [1,1,0] cryst. s( 6) = ( 0 1 0 ) ( 1 0 0 ) ( 0 0 -1 ) cart. s( 6) = ( -0.5000000 0.8660254 -0.0000000 ) ( 0.8660254 0.5000000 -0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) double point group D_3 (32) there are 6 classes and 3 irreducible representations the character table: E -E 2C3 -2C3 3C2' -3C2' G_4 2.00 -2.00 1.00 -1.00 0.00 0.00 G_5 1.00 -1.00 -1.00 1.00 0.00 0.00 G_6 1.00 -1.00 -1.00 1.00 0.00 0.00 imaginary part E -E 2C3 -2C3 3C2' -3C2' G_4 0.00 0.00 0.00 0.00 0.00 0.00 G_5 0.00 0.00 0.00 0.00 1.00 -1.00 G_6 0.00 0.00 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 2C3 3 4 120 deg rotation - cryst. axis [0,0,1] -2C3 -3 -4 120 deg rotation - cryst. axis [0,0,1] E 3C2' 2 5 -6 180 deg rotation - cart. axis [1,0,0] 3C2' 6 -5 -2 180 deg rotation - cryst. axis [1,1,0] Cartesian axes number of k points= 12 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 0.1529872), wk = 0.0266667 k( 3) = ( 0.0000000 0.2309401 -0.0000000), wk = 0.0800000 k( 4) = ( 0.0000000 0.2309401 0.1529872), wk = 0.0800000 k( 5) = ( 0.0000000 0.4618802 -0.0000000), wk = 0.0800000 k( 6) = ( 0.0000000 0.4618802 0.1529872), wk = 0.0800000 k( 7) = ( 0.2000000 0.3464102 -0.0000000), wk = 0.0800000 k( 8) = ( 0.2000000 0.3464102 0.1529872), wk = 0.1600000 k( 9) = ( 0.2000000 0.5773503 -0.0000000), wk = 0.0800000 k( 10) = ( 0.2000000 0.5773503 0.1529872), wk = 0.1600000 k( 11) = ( 0.0000000 0.2309401 -0.1529872), wk = 0.0800000 k( 12) = ( 0.0000000 0.4618802 -0.1529872), wk = 0.0800000 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 = 0.0800000 k( 4) = ( 0.0000000 0.2000000 0.3333333), wk = 0.0800000 k( 5) = ( 0.0000000 0.4000000 -0.0000000), wk = 0.0800000 k( 6) = ( 0.0000000 0.4000000 0.3333333), wk = 0.0800000 k( 7) = ( 0.2000000 0.2000000 0.0000000), wk = 0.0800000 k( 8) = ( 0.2000000 0.2000000 0.3333333), wk = 0.1600000 k( 9) = ( 0.2000000 0.4000000 0.0000000), wk = 0.0800000 k( 10) = ( 0.2000000 0.4000000 0.3333333), wk = 0.1600000 k( 11) = ( 0.0000000 0.2000000 -0.3333333), wk = 0.0800000 k( 12) = ( 0.0000000 0.4000000 -0.3333333), wk = 0.0800000 Dense grid: 237921 G-vectors FFT dimensions: ( 64, 64, 135) Largest allocated arrays est. size (Mb) dimensions Kohn-Sham Wavefunctions 5.57 Mb ( 1690, 216) NL pseudopotentials 8.77 Mb ( 845, 680) Each V/rho on FFT grid 0.25 Mb ( 16384) Each G-vector array 0.05 Mb ( 6609) G-vector shells 0.02 Mb ( 3054) Largest temporary arrays est. size (Mb) dimensions Auxiliary wavefunctions 22.28 Mb ( 1690, 864) Each subspace H/S matrix 0.71 Mb ( 216, 216) Each matrix 4.48 Mb ( 680, 2, 216) Arrays for rho mixing 2.00 Mb ( 16384, 8) Initial potential from superposition of free atoms starting charge 179.99062, renormalised to 180.00000 Starting wfc are 292 randomized atomic wfcs total cpu time spent up to now is 14.6 secs per-process dynamical memory: 4.1 Mb Self-consistent Calculation iteration # 1 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.00E-02, avg # of iterations = 2.7 total cpu time spent up to now is 46.2 secs total energy = -1367.80349864 Ry Harris-Foulkes estimate = -1371.09760261 Ry estimated scf accuracy < 4.02548775 Ry iteration # 2 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.24E-03, avg # of iterations = 4.2 total cpu time spent up to now is 89.2 secs total energy = -1366.85887997 Ry Harris-Foulkes estimate = -1384.87687967 Ry estimated scf accuracy < 82.59184346 Ry iteration # 3 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.24E-03, avg # of iterations = 5.4 total cpu time spent up to now is 131.8 secs total energy = -1370.32989770 Ry Harris-Foulkes estimate = -1371.01256843 Ry estimated scf accuracy < 4.16263341 Ry iteration # 4 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.24E-03, avg # of iterations = 2.0 total cpu time spent up to now is 156.4 secs total energy = -1370.64847097 Ry Harris-Foulkes estimate = -1370.67853478 Ry estimated scf accuracy < 0.06549377 Ry iteration # 5 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.64E-05, avg # of iterations = 6.9 total cpu time spent up to now is 211.2 secs total energy = -1370.67823865 Ry Harris-Foulkes estimate = -1370.69114550 Ry estimated scf accuracy < 0.03139909 Ry iteration # 6 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.74E-05, avg # of iterations = 7.1 total cpu time spent up to now is 257.4 secs total energy = -1370.67351581 Ry Harris-Foulkes estimate = -1370.71768478 Ry estimated scf accuracy < 0.47428036 Ry iteration # 7 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.74E-05, avg # of iterations = 7.3 total cpu time spent up to now is 302.0 secs total energy = -1370.67219948 Ry Harris-Foulkes estimate = -1370.69635051 Ry estimated scf accuracy < 0.19016342 Ry iteration # 8 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.74E-05, avg # of iterations = 3.5 total cpu time spent up to now is 329.9 secs total energy = -1370.68632161 Ry Harris-Foulkes estimate = -1370.68856657 Ry estimated scf accuracy < 0.03326311 Ry iteration # 9 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.74E-05, avg # of iterations = 1.0 total cpu time spent up to now is 353.1 secs total energy = -1370.68629289 Ry Harris-Foulkes estimate = -1370.68731988 Ry estimated scf accuracy < 0.00738190 Ry iteration # 10 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 4.10E-06, avg # of iterations = 3.0 total cpu time spent up to now is 378.9 secs total energy = -1370.68693951 Ry Harris-Foulkes estimate = -1370.68707098 Ry estimated scf accuracy < 0.00156104 Ry iteration # 11 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 8.67E-07, avg # of iterations = 2.0 total cpu time spent up to now is 403.5 secs total energy = -1370.68700805 Ry Harris-Foulkes estimate = -1370.68701295 Ry estimated scf accuracy < 0.00004392 Ry iteration # 12 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.44E-08, avg # of iterations = 7.5 total cpu time spent up to now is 439.5 secs total energy = -1370.68701514 Ry Harris-Foulkes estimate = -1370.68701783 Ry estimated scf accuracy < 0.00001516 Ry iteration # 13 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 8.42E-09, avg # of iterations = 2.9 total cpu time spent up to now is 465.7 secs total energy = -1370.68701497 Ry Harris-Foulkes estimate = -1370.68701677 Ry estimated scf accuracy < 0.00000731 Ry iteration # 14 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 4.06E-09, avg # of iterations = 3.0 total cpu time spent up to now is 494.6 secs total energy = -1370.68701583 Ry Harris-Foulkes estimate = -1370.68701672 Ry estimated scf accuracy < 0.00000396 Ry iteration # 15 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.20E-09, avg # of iterations = 2.0 total cpu time spent up to now is 519.3 secs total energy = -1370.68701613 Ry Harris-Foulkes estimate = -1370.68701618 Ry estimated scf accuracy < 0.00000029 Ry iteration # 16 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.63E-10, avg # of iterations = 4.2 total cpu time spent up to now is 553.9 secs total energy = -1370.68701620 Ry Harris-Foulkes estimate = -1370.68701621 Ry estimated scf accuracy < 0.00000003 Ry iteration # 17 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.93E-11, avg # of iterations = 2.0 total cpu time spent up to now is 578.7 secs total energy = -1370.68701620 Ry Harris-Foulkes estimate = -1370.68701621 Ry estimated scf accuracy < 0.00000007 Ry iteration # 18 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.93E-11, avg # of iterations = 1.1 total cpu time spent up to now is 602.7 secs total energy = -1370.68701620 Ry Harris-Foulkes estimate = -1370.68701620 Ry estimated scf accuracy < 0.00000001 Ry iteration # 19 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 8.12E-12, avg # of iterations = 2.2 total cpu time spent up to now is 627.3 secs End of self-consistent calculation k = 0.0000 0.0000 0.0000 ( 29731 PWs) bands (ev): -67.6133 -67.6133 -67.6131 -67.6131 -44.3860 -44.3860 -44.3860 -44.3860 -44.3558 -44.3558 -44.3558 -44.3558 -44.2868 -44.2868 -44.2868 -44.2868 -37.4377 -37.4377 -37.4377 -37.4377 -36.2991 -36.2991 -36.2991 -36.2991 -36.0170 -36.0170 -36.0170 -36.0170 -21.9953 -21.9953 -21.9952 -21.9952 -21.9498 -21.9498 -21.9497 -21.9497 -21.8384 -21.8384 -21.8383 -21.8383 -19.9605 -19.9605 -19.9605 -19.9605 -19.8906 -19.8906 -19.8906 -19.8906 -19.8803 -19.8803 -19.8800 -19.8800 -19.8563 -19.8563 -19.8560 -19.8560 -19.7819 -19.7819 -19.7818 -19.7818 -19.6390 -19.6390 -19.6390 -19.6390 -3.7394 -3.7394 -3.4529 -3.4529 -2.6534 -2.6534 -2.2053 -2.2053 -1.9365 -1.9365 -1.9205 -1.9205 -1.8809 -1.8809 -1.8657 -1.8657 -1.8186 -1.8186 -1.8133 -1.8133 -1.8002 -1.8002 -1.7959 -1.7959 4.1336 4.1336 5.1355 5.1355 5.1515 5.1515 5.1693 5.1693 5.1841 5.1841 5.2683 5.2683 5.2990 5.2990 5.6592 5.6592 5.8411 5.8411 6.0225 6.0225 6.0625 6.0625 6.0661 6.0661 6.1289 6.1289 6.1708 6.1708 6.2939 6.2939 6.3291 6.3291 6.6048 6.6048 6.6425 6.6425 6.8013 6.8013 7.0257 7.0257 7.2604 7.2604 7.4378 7.4378 7.5037 7.5037 7.5084 7.5084 7.6335 7.6335 7.7670 7.7670 7.7751 7.7751 7.9969 7.9969 7.9985 7.9985 8.0274 8.0274 8.0334 8.0334 8.6344 8.6344 8.6949 8.6949 8.7830 8.7830 8.8516 8.8516 9.4358 9.4358 9.5701 9.5701 10.3786 10.3786 10.4031 10.4031 10.4294 10.4294 10.4323 10.4323 10.6613 10.6613 10.8953 10.8953 10.9309 10.9309 10.9701 10.9701 11.0192 11.0192 11.1110 11.1110 11.1653 11.1653 11.5083 11.5083 11.6395 11.6395 11.6567 11.6567 11.6979 11.6979 12.4590 12.4590 12.5372 12.5372 12.5582 12.5582 12.5828 12.5828 13.1570 13.1570 13.1827 13.1827 13.2400 13.2400 13.2664 13.2664 13.2843 13.2843 13.3330 13.3330 13.6530 13.6530 13.6736 13.6736 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 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9926 0.9926 0.9078 0.9078 0.3544 0.3544 0.0147 0.0147 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 0.1530 ( 29768 PWs) bands (ev): -67.6144 -67.6144 -67.6132 -67.6132 -44.3860 -44.3860 -44.3860 -44.3860 -44.3558 -44.3558 -44.3558 -44.3558 -44.2868 -44.2868 -44.2868 -44.2868 -37.4377 -37.4377 -37.4377 -37.4377 -36.2991 -36.2991 -36.2991 -36.2991 -36.0170 -36.0170 -36.0170 -36.0170 -21.9953 -21.9952 -21.9952 -21.9952 -21.9498 -21.9498 -21.9498 -21.9497 -21.8384 -21.8384 -21.8383 -21.8383 -19.9605 -19.9605 -19.9605 -19.9605 -19.8906 -19.8906 -19.8906 -19.8906 -19.8803 -19.8802 -19.8801 -19.8800 -19.8563 -19.8562 -19.8561 -19.8560 -19.7819 -19.7818 -19.7818 -19.7818 -19.6390 -19.6390 -19.6390 -19.6390 -3.6838 -3.6838 -3.5462 -3.5462 -2.5216 -2.5216 -2.3032 -2.3032 -1.9431 -1.9365 -1.9205 -1.9098 -1.8865 -1.8809 -1.8657 -1.8514 -1.8305 -1.8286 -1.8186 -1.8132 -1.8002 -1.7959 -1.7925 -1.7892 4.3421 4.3426 4.8594 4.8614 5.1263 5.1429 5.1440 5.1508 5.1600 5.1635 5.1674 5.1793 5.4112 5.4170 5.5805 5.6063 5.8146 5.8484 5.9554 5.9695 6.0647 6.0782 6.1073 6.1211 6.1385 6.1782 6.1818 6.2076 6.2177 6.2477 6.4029 6.4370 6.4410 6.4689 6.6354 6.6723 6.9884 6.9929 7.2514 7.2606 7.3030 7.3060 7.3399 7.3443 7.4925 7.5064 7.5262 7.5263 7.6822 7.6893 7.7326 7.7392 7.8340 7.8347 7.9941 8.0013 8.0104 8.0216 8.0833 8.0835 8.0884 8.0980 8.6192 8.6207 8.6420 8.6997 8.7083 8.7287 8.7668 8.7699 8.7946 8.8336 10.1295 10.1305 10.3501 10.3601 10.3709 10.3755 10.4396 10.4573 10.4656 10.4999 10.5151 10.5394 10.8281 10.8446 10.9139 10.9427 10.9506 10.9730 11.0106 11.0226 11.0504 11.0607 11.2865 11.3166 11.4749 11.5148 11.5763 11.5766 11.6675 11.6678 11.7586 11.7840 12.4830 12.4849 12.5200 12.5225 12.5684 12.5709 12.5800 12.5823 13.1688 13.1799 13.2038 13.2083 13.2114 13.2206 13.2530 13.2614 13.3255 13.3483 13.4076 13.4141 13.5720 13.5915 13.5966 13.6006 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 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9999 0.9998 0.9716 0.8048 0.6981 0.3072 0.0274 0.0115 0.0015 0.0007 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 0.2309-0.0000 ( 29741 PWs) bands (ev): -67.6137 -67.6137 -67.6131 -67.6131 -44.3828 -44.3828 -44.3827 -44.3827 -44.3580 -44.3580 -44.3580 -44.3580 -44.2879 -44.2879 -44.2878 -44.2878 -37.4377 -37.4377 -37.4377 -37.4377 -36.2991 -36.2991 -36.2991 -36.2991 -36.0170 -36.0170 -36.0170 -36.0170 -21.9891 -21.9891 -21.9871 -21.9871 -21.9485 -21.9484 -21.9460 -21.9460 -21.8492 -21.8492 -21.8486 -21.8486 -19.9614 -19.9614 -19.9502 -19.9502 -19.9264 -19.9264 -19.9136 -19.9136 -19.8507 -19.8507 -19.8491 -19.8491 -19.8369 -19.8369 -19.8358 -19.8358 -19.7766 -19.7766 -19.7763 -19.7763 -19.6706 -19.6706 -19.6689 -19.6689 -3.5727 -3.5727 -3.2958 -3.2958 -2.5820 -2.5820 -2.1652 -2.1652 -2.0815 -2.0814 -2.0096 -2.0094 -1.9938 -1.9936 -1.9525 -1.9523 -1.9070 -1.9068 -1.8708 -1.8706 -1.8269 -1.8267 -1.8235 -1.8233 4.3086 4.3105 4.9337 4.9454 5.1703 5.1905 5.2004 5.2045 5.3330 5.3423 5.3529 5.3565 5.3760 5.3801 5.4116 5.4164 5.4513 5.4526 5.5889 5.5898 6.1348 6.1376 6.2566 6.2582 6.2807 6.2851 6.3534 6.3552 6.6998 6.7037 6.8189 6.8215 6.9234 6.9257 6.9618 6.9726 7.0544 7.0639 7.1029 7.1137 7.1440 7.1570 7.2641 7.2925 7.4083 7.4205 7.4505 7.4542 7.4905 7.5042 7.7689 7.7899 7.8520 7.8523 7.9891 8.0120 8.0205 8.0238 8.1450 8.1590 8.2255 8.2450 8.3076 8.3162 8.4379 8.4447 8.4733 8.4740 8.6249 8.6261 9.3515 9.3523 9.6051 9.6183 10.1873 10.2001 10.2115 10.2253 10.2431 10.2555 10.3122 10.3202 10.6075 10.6453 10.6623 10.6633 10.7452 10.7519 10.7776 10.7806 10.9290 10.9318 10.9443 10.9534 11.1931 11.1953 11.5508 11.5652 11.6066 11.6076 11.6478 11.6505 11.8172 11.8249 12.8095 12.8110 12.8407 12.8447 12.9645 12.9649 12.9963 12.9991 13.0339 13.0349 13.0804 13.0862 13.1013 13.1028 13.2691 13.2694 13.5132 13.5187 13.5516 13.5621 13.5800 13.5837 13.6435 13.6466 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 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9185 0.9019 0.7863 0.6531 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 0.2309 0.1530 ( 29787 PWs) bands (ev): -67.6144 -67.6144 -67.6138 -67.6138 -44.3828 -44.3828 -44.3828 -44.3828 -44.3580 -44.3580 -44.3580 -44.3580 -44.2879 -44.2879 -44.2878 -44.2878 -37.4377 -37.4377 -37.4377 -37.4377 -36.2991 -36.2991 -36.2991 -36.2991 -36.0170 -36.0170 -36.0170 -36.0170 -21.9891 -21.9891 -21.9871 -21.9871 -21.9485 -21.9485 -21.9460 -21.9460 -21.8492 -21.8492 -21.8486 -21.8486 -19.9614 -19.9614 -19.9502 -19.9502 -19.9264 -19.9264 -19.9136 -19.9136 -19.8507 -19.8507 -19.8491 -19.8491 -19.8369 -19.8369 -19.8358 -19.8358 -19.7766 -19.7766 -19.7763 -19.7763 -19.6706 -19.6706 -19.6689 -19.6689 -3.5194 -3.5194 -3.3868 -3.3868 -2.4575 -2.4575 -2.2551 -2.2550 -2.0735 -2.0732 -2.0185 -2.0180 -2.0057 -2.0029 -1.9576 -1.9550 -1.8846 -1.8840 -1.8537 -1.8532 -1.8462 -1.8451 -1.8291 -1.8283 4.4944 4.4962 4.8732 4.8803 5.1321 5.1524 5.1781 5.1833 5.2460 5.2589 5.3243 5.3287 5.3544 5.3602 5.3793 5.3903 5.4290 5.4396 5.5010 5.5057 6.1041 6.1210 6.1542 6.1733 6.3371 6.3406 6.4068 6.4116 6.8099 6.8194 6.8720 6.8826 6.9780 6.9916 7.0461 7.0504 7.0898 7.1033 7.1310 7.1461 7.1755 7.1989 7.3038 7.3202 7.4148 7.4254 7.4475 7.4550 7.4921 7.4942 7.7440 7.7495 7.8070 7.8129 8.0215 8.0291 8.0515 8.0598 8.0709 8.0841 8.2179 8.2257 8.3096 8.3140 8.4206 8.4268 8.4540 8.4569 8.6721 8.6786 8.9139 8.9211 9.9578 9.9677 10.1572 10.1618 10.1929 10.1995 10.2464 10.2717 10.3380 10.3740 10.5237 10.5451 10.5519 10.5866 10.6763 10.7180 10.8301 10.8712 10.8845 10.9239 11.0761 11.1024 11.3117 11.3206 11.3522 11.3652 11.5391 11.5474 11.7191 11.7217 11.8087 11.8120 12.8909 12.8955 12.9189 12.9207 12.9563 12.9612 12.9904 12.9980 13.0196 13.0197 13.0356 13.0404 13.2021 13.2080 13.3063 13.3114 13.4041 13.4151 13.4843 13.4872 13.5926 13.6047 13.6344 13.6418 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 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9999 0.9987 0.9967 0.9428 0.0002 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 0.4619-0.0000 ( 29727 PWs) bands (ev): -67.6137 -67.6137 -67.6126 -67.6126 -44.3755 -44.3755 -44.3755 -44.3755 -44.3635 -44.3635 -44.3635 -44.3635 -44.2897 -44.2897 -44.2897 -44.2897 -37.4377 -37.4377 -37.4377 -37.4377 -36.2991 -36.2991 -36.2991 -36.2991 -36.0170 -36.0170 -36.0170 -36.0170 -21.9764 -21.9764 -21.9715 -21.9714 -21.9433 -21.9433 -21.9365 -21.9365 -21.8726 -21.8726 -21.8708 -21.8708 -19.9651 -19.9651 -19.9555 -19.9555 -19.9095 -19.9095 -19.9018 -19.9018 -19.8555 -19.8555 -19.8516 -19.8516 -19.8013 -19.8013 -19.7932 -19.7932 -19.7640 -19.7640 -19.7606 -19.7606 -19.7325 -19.7325 -19.7257 -19.7257 -3.1256 -3.1256 -2.8826 -2.8826 -2.5566 -2.5563 -2.3804 -2.3779 -2.3739 -2.3717 -2.1234 -2.1234 -2.1088 -2.1087 -2.0662 -2.0662 -2.0585 -2.0584 -1.9362 -1.9355 -1.9241 -1.9234 -1.8741 -1.8741 4.6021 4.6098 4.7123 4.7231 4.7412 4.7417 5.1057 5.1098 5.4358 5.4387 5.5418 5.5420 5.7873 5.7901 5.7940 5.7979 5.8367 5.8376 6.1186 6.1189 6.1294 6.1343 6.2486 6.2507 6.2686 6.2736 6.3501 6.3512 6.4865 6.4885 6.5553 6.5563 6.6166 6.6221 6.8066 6.8075 7.1605 7.1615 7.1812 7.1824 7.2548 7.2551 7.3032 7.3085 7.3726 7.3729 7.5852 7.5878 7.7249 7.7335 7.7455 7.7471 7.8567 7.8625 8.0427 8.0597 8.0730 8.0833 8.1092 8.1165 8.3238 8.3342 8.3965 8.4131 8.5282 8.5473 8.5900 8.5914 8.8680 8.8768 9.1578 9.1652 9.5322 9.5522 9.7978 9.8114 9.9311 9.9385 9.9681 9.9760 9.9900 9.9923 10.1214 10.1293 10.5756 10.5966 10.6456 10.6529 10.6789 10.6836 10.8094 10.8107 10.9995 10.9998 11.1900 11.1928 11.3991 11.4015 11.6235 11.6246 11.7165 11.7177 12.0795 12.0806 12.5771 12.5790 12.6742 12.6759 12.9397 12.9449 13.0365 13.0372 13.2535 13.2560 13.3053 13.3146 13.3401 13.3519 13.4020 13.4041 13.4141 13.4187 13.5111 13.5141 13.5406 13.5499 13.5553 13.5614 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 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0597 0.0586 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 0.4619 0.1530 ( 29745 PWs) bands (ev): -67.6139 -67.6139 -67.6129 -67.6129 -44.3755 -44.3755 -44.3755 -44.3755 -44.3635 -44.3635 -44.3635 -44.3635 -44.2897 -44.2897 -44.2897 -44.2897 -37.4377 -37.4377 -37.4377 -37.4377 -36.2991 -36.2991 -36.2991 -36.2991 -36.0170 -36.0170 -36.0170 -36.0170 -21.9764 -21.9764 -21.9715 -21.9715 -21.9433 -21.9433 -21.9365 -21.9365 -21.8726 -21.8726 -21.8708 -21.8708 -19.9651 -19.9651 -19.9555 -19.9555 -19.9095 -19.9095 -19.9018 -19.9018 -19.8555 -19.8555 -19.8516 -19.8516 -19.8013 -19.8013 -19.7932 -19.7932 -19.7640 -19.7640 -19.7606 -19.7606 -19.7325 -19.7325 -19.7257 -19.7257 -3.0803 -3.0803 -2.9653 -2.9652 -2.5199 -2.5190 -2.4360 -2.4345 -2.2791 -2.2783 -2.1300 -2.1295 -2.1028 -2.1024 -2.0777 -2.0774 -2.0529 -2.0526 -1.9636 -1.9634 -1.9163 -1.9162 -1.8870 -1.8870 4.6369 4.6427 4.6752 4.6827 4.8950 4.8966 5.1424 5.1540 5.3361 5.3489 5.5000 5.5059 5.5417 5.5476 5.6913 5.6957 5.9443 5.9491 6.0240 6.0361 6.0826 6.0900 6.1211 6.1235 6.3876 6.3929 6.4344 6.4370 6.5027 6.5044 6.6055 6.6068 6.8643 6.8717 6.9911 6.9962 7.1526 7.1558 7.1604 7.1668 7.2061 7.2137 7.2605 7.2798 7.3749 7.3860 7.5095 7.5153 7.7305 7.7326 7.7452 7.7466 7.8784 7.8863 7.9964 8.0035 8.0420 8.0602 8.0902 8.1010 8.2921 8.2986 8.4267 8.4400 8.5870 8.5944 8.6448 8.6547 8.8433 8.8490 8.9853 8.9966 9.5923 9.6187 9.7455 9.7694 9.8567 9.8798 9.9072 9.9186 10.0829 10.0870 10.1411 10.1558 10.6118 10.6154 10.6255 10.6357 10.7166 10.7378 10.7654 10.7845 11.0818 11.0914 11.1783 11.1807 11.4098 11.4110 11.5211 11.5249 11.8058 11.8084 11.9670 11.9694 12.6807 12.6987 12.7561 12.7622 12.8903 12.8941 13.0096 13.0262 13.1021 13.1090 13.2583 13.2638 13.3392 13.3434 13.3864 13.3926 13.4401 13.4519 13.5055 13.5073 13.5617 13.5695 13.5739 13.5950 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 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0002 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 0.0000 0.0000 k = 0.2000 0.3464-0.0000 ( 29771 PWs) bands (ev): -67.6140 -67.6140 -67.6136 -67.6136 -44.3774 -44.3774 -44.3774 -44.3774 -44.3619 -44.3619 -44.3619 -44.3619 -44.2894 -44.2894 -44.2893 -44.2893 -37.4377 -37.4377 -37.4377 -37.4377 -36.2991 -36.2991 -36.2991 -36.2991 -36.0170 -36.0170 -36.0170 -36.0170 -21.9755 -21.9753 -21.9753 -21.9752 -21.9440 -21.9439 -21.9437 -21.9436 -21.8662 -21.8661 -21.8661 -21.8661 -19.9457 -19.9456 -19.9454 -19.9453 -19.9281 -19.9280 -19.9279 -19.9278 -19.8526 -19.8526 -19.8523 -19.8523 -19.8044 -19.8043 -19.8041 -19.8039 -19.7649 -19.7649 -19.7649 -19.7648 -19.7132 -19.7132 -19.7131 -19.7131 -3.2663 -3.2663 -3.0115 -3.0115 -2.4560 -2.4557 -2.2511 -2.2506 -2.2495 -2.2489 -2.1456 -2.1445 -2.1418 -2.1406 -2.0919 -2.0917 -2.0014 -2.0006 -1.9901 -1.9893 -1.8758 -1.8754 -1.8715 -1.8712 4.5695 4.5748 4.7798 4.7894 5.0254 5.0277 5.1128 5.1159 5.1882 5.1951 5.4810 5.4912 5.5935 5.6048 5.7023 5.7029 5.7755 5.7762 5.8049 5.8078 6.1213 6.1259 6.1811 6.1894 6.2799 6.2800 6.3694 6.3697 6.5901 6.5937 6.6176 6.6179 6.7981 6.7987 6.9568 6.9622 6.9747 6.9768 7.2562 7.2632 7.2692 7.2819 7.3843 7.4047 7.6124 7.6152 7.6552 7.6875 7.6942 7.7102 7.7532 7.7684 8.0400 8.0531 8.0747 8.0768 8.1173 8.1293 8.1563 8.1804 8.1866 8.2088 8.2107 8.2122 8.2935 8.2969 8.5224 8.5624 8.6296 8.6423 9.1361 9.1399 9.5430 9.5657 9.8822 9.9001 9.9608 9.9733 9.9744 9.9855 10.0758 10.0769 10.2263 10.2305 10.6329 10.6442 10.6535 10.6685 10.6813 10.6870 10.8368 10.8429 10.9857 10.9867 11.2900 11.2908 11.2994 11.2996 11.5621 11.5752 11.7568 11.7674 11.9188 11.9380 12.6218 12.6241 12.9248 12.9307 12.9549 12.9600 13.0362 13.0374 13.1427 13.1491 13.3198 13.3211 13.3832 13.3982 13.4606 13.4680 13.4772 13.4793 13.5585 13.5666 13.6226 13.6234 13.6461 13.6511 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 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 0.9998 0.1485 0.1394 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 0.3464 0.1530 ( 29731 PWs) bands (ev): -67.6135 -67.6135 -67.6129 -67.6129 -44.3774 -44.3774 -44.3774 -44.3774 -44.3619 -44.3619 -44.3619 -44.3619 -44.2894 -44.2894 -44.2893 -44.2893 -37.4377 -37.4377 -37.4377 -37.4377 -36.2991 -36.2991 -36.2991 -36.2991 -36.0170 -36.0170 -36.0170 -36.0170 -21.9754 -21.9754 -21.9753 -21.9752 -21.9440 -21.9439 -21.9437 -21.9437 -21.8662 -21.8661 -21.8661 -21.8661 -19.9457 -19.9456 -19.9454 -19.9453 -19.9281 -19.9280 -19.9278 -19.9278 -19.8526 -19.8525 -19.8524 -19.8524 -19.8044 -19.8043 -19.8040 -19.8040 -19.7649 -19.7649 -19.7649 -19.7648 -19.7132 -19.7131 -19.7131 -19.7131 -3.2181 -3.2181 -3.0970 -3.0970 -2.3479 -2.3467 -2.2387 -2.2360 -2.2313 -2.2283 -2.1894 -2.1831 -2.1742 -2.1729 -2.1629 -2.1602 -1.9606 -1.9602 -1.9467 -1.9464 -1.9015 -1.9013 -1.8917 -1.8916 4.6898 4.6944 4.7994 4.8052 5.0717 5.0723 5.0849 5.0880 5.1567 5.1619 5.3614 5.3639 5.5476 5.5533 5.6195 5.6301 5.7055 5.7120 5.7814 5.7835 6.0651 6.0714 6.1249 6.1316 6.3485 6.3539 6.4056 6.4108 6.6449 6.6451 6.7107 6.7119 6.9495 6.9600 7.0325 7.0410 7.1228 7.1342 7.1861 7.1880 7.2021 7.2101 7.4186 7.4234 7.5240 7.5347 7.6106 7.6417 7.6768 7.6901 7.7007 7.7123 8.0315 8.0381 8.0789 8.0804 8.1286 8.1349 8.1860 8.1968 8.2530 8.2685 8.3145 8.3556 8.3847 8.3967 8.4494 8.4577 8.5785 8.5807 8.8492 8.8566 9.6820 9.7034 9.8129 9.8401 9.9077 9.9179 9.9945 10.0073 10.1189 10.1470 10.2112 10.2301 10.6109 10.6236 10.6508 10.6648 10.7305 10.7636 10.7952 10.8237 11.0557 11.0670 11.2129 11.2172 11.3793 11.3844 11.5258 11.5309 11.7639 11.7742 11.8324 11.8396 12.7380 12.7386 12.9468 12.9567 13.0364 13.0594 13.0885 13.0927 13.1329 13.1441 13.2134 13.2234 13.3311 13.3343 13.3574 13.3617 13.5195 13.5205 13.5651 13.5728 13.6092 13.6161 13.6288 13.6601 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 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0010 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 0.0000 0.0000 k = 0.2000 0.5774-0.0000 ( 29698 PWs) bands (ev): -67.6130 -67.6130 -67.6123 -67.6123 -44.3718 -44.3718 -44.3718 -44.3718 -44.3665 -44.3665 -44.3665 -44.3665 -44.2904 -44.2904 -44.2904 -44.2904 -37.4377 -37.4377 -37.4377 -37.4377 -36.2991 -36.2991 -36.2991 -36.2991 -36.0170 -36.0170 -36.0169 -36.0169 -21.9629 -21.9629 -21.9628 -21.9628 -21.9429 -21.9428 -21.9427 -21.9426 -21.8803 -21.8803 -21.8802 -21.8802 -19.9441 -19.9441 -19.9439 -19.9439 -19.9051 -19.9051 -19.9048 -19.9048 -19.8767 -19.8767 -19.8766 -19.8766 -19.7876 -19.7874 -19.7873 -19.7872 -19.7548 -19.7547 -19.7547 -19.7546 -19.7405 -19.7404 -19.7403 -19.7402 -2.7788 -2.7782 -2.7428 -2.7422 -2.5633 -2.5629 -2.5547 -2.5543 -2.3440 -2.3439 -2.2333 -2.2325 -2.2165 -2.2164 -2.1986 -2.1981 -2.0355 -2.0354 -1.9813 -1.9804 -1.9745 -1.9737 -1.9018 -1.9018 4.6978 4.6983 4.7780 4.7788 4.9201 4.9208 5.1210 5.1216 5.4569 5.4597 5.5875 5.5928 5.6510 5.6515 5.8720 5.8751 5.9680 5.9695 6.0703 6.0739 6.1180 6.1184 6.1496 6.1539 6.1980 6.2019 6.2243 6.2281 6.3736 6.3778 6.3931 6.3945 6.6963 6.6983 6.7287 6.7312 7.2454 7.2460 7.2890 7.2933 7.3336 7.3336 7.3445 7.3513 7.4595 7.4623 7.5111 7.5149 7.6633 7.6713 7.7114 7.7311 7.9730 7.9823 8.0851 8.0863 8.1774 8.1820 8.3204 8.3251 8.3968 8.3992 8.4561 8.4624 8.7213 8.7300 8.7646 8.7954 8.9293 8.9454 9.0174 9.0181 9.4569 9.4595 9.5354 9.5388 9.7514 9.7539 9.8347 9.8426 9.8741 9.8771 9.9141 9.9174 10.6027 10.6090 10.6323 10.6390 10.7130 10.7147 10.7789 10.7818 11.0128 11.0166 11.0259 11.0300 11.5226 11.5233 11.5946 11.5949 11.6716 11.6754 11.8783 11.8828 12.7551 12.7582 12.7759 12.7801 12.9726 12.9732 13.0383 13.0443 13.1958 13.1958 13.2618 13.2668 13.3567 13.3597 13.3863 13.3878 13.4458 13.4484 13.4833 13.4867 13.4959 13.5329 13.5804 13.5957 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 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0233 0.0177 0.0090 0.0067 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 0.5774 0.1530 ( 29707 PWs) bands (ev): -67.6131 -67.6131 -67.6125 -67.6125 -44.3718 -44.3718 -44.3718 -44.3718 -44.3665 -44.3665 -44.3665 -44.3665 -44.2904 -44.2904 -44.2904 -44.2904 -37.4377 -37.4377 -37.4377 -37.4377 -36.2991 -36.2991 -36.2991 -36.2991 -36.0170 -36.0170 -36.0169 -36.0169 -21.9629 -21.9629 -21.9628 -21.9628 -21.9428 -21.9427 -21.9427 -21.9426 -21.8803 -21.8803 -21.8802 -21.8802 -19.9440 -19.9440 -19.9439 -19.9439 -19.9051 -19.9050 -19.9049 -19.9049 -19.8767 -19.8767 -19.8766 -19.8766 -19.7876 -19.7875 -19.7873 -19.7872 -19.7548 -19.7547 -19.7546 -19.7546 -19.7405 -19.7405 -19.7402 -19.7402 -2.7438 -2.7407 -2.7167 -2.7118 -2.6303 -2.6247 -2.6193 -2.6156 -2.3148 -2.3147 -2.2583 -2.2583 -2.1519 -2.1515 -2.1311 -2.1309 -2.0265 -2.0259 -2.0236 -2.0230 -1.9889 -1.9888 -1.9276 -1.9276 4.7343 4.7355 4.7899 4.7925 4.9928 4.9930 5.1647 5.1721 5.3154 5.3231 5.4666 5.4693 5.6588 5.6598 5.8173 5.8180 5.9695 5.9734 6.0357 6.0385 6.0619 6.0644 6.0846 6.0883 6.2070 6.2108 6.2475 6.2500 6.5079 6.5125 6.5653 6.5696 6.6873 6.6904 6.7359 6.7377 7.2246 7.2270 7.2562 7.2570 7.2958 7.2981 7.3372 7.3417 7.4730 7.4753 7.5303 7.5335 7.7541 7.7662 7.8087 7.8133 7.9155 7.9242 7.9995 8.0040 8.3293 8.3381 8.3547 8.3575 8.4031 8.4143 8.5067 8.5193 8.6466 8.6655 8.7445 8.7524 8.7770 8.7849 8.9479 8.9504 9.4251 9.4390 9.5004 9.5027 9.7571 9.7663 9.8190 9.8348 9.9035 9.9247 9.9495 9.9697 10.6330 10.6360 10.6520 10.6535 10.7075 10.7127 10.7446 10.7486 11.0316 11.0352 11.0396 11.0415 11.5163 11.5175 11.5491 11.5520 11.7155 11.7268 11.8069 11.8179 12.8296 12.8431 12.8729 12.8811 12.9921 12.9996 13.0127 13.0359 13.1754 13.1909 13.2124 13.2223 13.2565 13.2759 13.3107 13.3185 13.3470 13.3566 13.4034 13.4299 13.4558 13.4708 13.5825 13.5931 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 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0059 0.0046 0.0033 0.0029 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 0.2309-0.1530 ( 29787 PWs) bands (ev): -67.6144 -67.6144 -67.6138 -67.6138 -44.3828 -44.3828 -44.3828 -44.3828 -44.3580 -44.3580 -44.3580 -44.3580 -44.2879 -44.2879 -44.2878 -44.2878 -37.4377 -37.4377 -37.4377 -37.4377 -36.2991 -36.2991 -36.2991 -36.2991 -36.0170 -36.0170 -36.0170 -36.0170 -21.9891 -21.9891 -21.9871 -21.9871 -21.9485 -21.9485 -21.9460 -21.9460 -21.8492 -21.8492 -21.8486 -21.8486 -19.9614 -19.9614 -19.9502 -19.9502 -19.9264 -19.9264 -19.9136 -19.9136 -19.8507 -19.8507 -19.8491 -19.8491 -19.8369 -19.8369 -19.8358 -19.8358 -19.7766 -19.7766 -19.7763 -19.7763 -19.6706 -19.6706 -19.6689 -19.6689 -3.5194 -3.5194 -3.3868 -3.3868 -2.4575 -2.4575 -2.2551 -2.2550 -2.0735 -2.0731 -2.0185 -2.0181 -2.0058 -2.0029 -1.9576 -1.9550 -1.8846 -1.8840 -1.8537 -1.8532 -1.8462 -1.8451 -1.8291 -1.8283 4.4944 4.4962 4.8732 4.8803 5.1320 5.1524 5.1781 5.1833 5.2460 5.2589 5.3243 5.3287 5.3544 5.3602 5.3793 5.3903 5.4290 5.4396 5.5010 5.5057 6.1041 6.1210 6.1542 6.1733 6.3371 6.3406 6.4068 6.4116 6.8099 6.8194 6.8720 6.8826 6.9780 6.9916 7.0461 7.0504 7.0898 7.1033 7.1310 7.1461 7.1755 7.1989 7.3038 7.3202 7.4148 7.4253 7.4475 7.4551 7.4921 7.4942 7.7440 7.7495 7.8070 7.8129 8.0215 8.0291 8.0515 8.0598 8.0709 8.0841 8.2179 8.2257 8.3097 8.3140 8.4206 8.4268 8.4540 8.4569 8.6721 8.6786 8.9139 8.9211 9.9578 9.9677 10.1572 10.1618 10.1929 10.1995 10.2464 10.2717 10.3380 10.3740 10.5237 10.5451 10.5519 10.5866 10.6763 10.7180 10.8301 10.8712 10.8844 10.9239 11.0761 11.1024 11.3117 11.3206 11.3522 11.3652 11.5391 11.5474 11.7191 11.7217 11.8087 11.8120 12.8909 12.8955 12.9189 12.9207 12.9563 12.9612 12.9904 12.9980 13.0196 13.0197 13.0356 13.0404 13.2021 13.2080 13.3063 13.3114 13.4041 13.4152 13.4844 13.4873 13.5927 13.6048 13.6356 13.6420 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 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9999 0.9987 0.9967 0.9428 0.0002 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 0.4619-0.1530 ( 29745 PWs) bands (ev): -67.6139 -67.6139 -67.6129 -67.6129 -44.3755 -44.3755 -44.3755 -44.3755 -44.3635 -44.3635 -44.3635 -44.3635 -44.2897 -44.2897 -44.2897 -44.2897 -37.4377 -37.4377 -37.4377 -37.4377 -36.2991 -36.2991 -36.2991 -36.2991 -36.0170 -36.0170 -36.0170 -36.0170 -21.9764 -21.9764 -21.9715 -21.9715 -21.9433 -21.9433 -21.9365 -21.9365 -21.8726 -21.8726 -21.8708 -21.8708 -19.9651 -19.9651 -19.9555 -19.9555 -19.9095 -19.9095 -19.9018 -19.9018 -19.8555 -19.8555 -19.8516 -19.8516 -19.8013 -19.8013 -19.7932 -19.7932 -19.7640 -19.7640 -19.7606 -19.7606 -19.7325 -19.7325 -19.7257 -19.7257 -3.0803 -3.0803 -2.9653 -2.9652 -2.5199 -2.5190 -2.4360 -2.4344 -2.2791 -2.2783 -2.1300 -2.1295 -2.1028 -2.1025 -2.0777 -2.0774 -2.0529 -2.0526 -1.9636 -1.9634 -1.9163 -1.9162 -1.8870 -1.8870 4.6369 4.6427 4.6752 4.6827 4.8950 4.8966 5.1424 5.1540 5.3361 5.3489 5.5000 5.5059 5.5417 5.5476 5.6913 5.6958 5.9443 5.9491 6.0240 6.0361 6.0826 6.0900 6.1211 6.1235 6.3876 6.3929 6.4344 6.4370 6.5027 6.5044 6.6055 6.6068 6.8643 6.8717 6.9911 6.9962 7.1526 7.1558 7.1604 7.1668 7.2061 7.2137 7.2605 7.2798 7.3749 7.3860 7.5095 7.5153 7.7305 7.7326 7.7452 7.7466 7.8784 7.8863 7.9964 8.0035 8.0420 8.0602 8.0902 8.1010 8.2921 8.2986 8.4267 8.4400 8.5870 8.5944 8.6448 8.6547 8.8433 8.8490 8.9853 8.9966 9.5923 9.6187 9.7455 9.7694 9.8567 9.8798 9.9072 9.9186 10.0829 10.0870 10.1411 10.1558 10.6118 10.6154 10.6255 10.6357 10.7166 10.7378 10.7654 10.7845 11.0818 11.0914 11.1783 11.1807 11.4098 11.4110 11.5211 11.5249 11.8058 11.8084 11.9670 11.9694 12.6807 12.6987 12.7561 12.7622 12.8903 12.8941 13.0096 13.0262 13.1021 13.1090 13.2583 13.2638 13.3392 13.3434 13.3864 13.3926 13.4401 13.4519 13.5055 13.5073 13.5617 13.5694 13.5739 13.5950 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 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0002 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 0.0000 0.0000 the Fermi energy is 10.9620 ev ! total energy = -1370.68701620 Ry Harris-Foulkes estimate = -1370.68701620 Ry estimated scf accuracy < 9.0E-10 Ry The total energy is the sum of the following terms: one-electron contribution = -582.31465089 Ry hartree contribution = 364.17407072 Ry xc contribution = -218.40362367 Ry ewald contribution = -934.14240158 Ry smearing contrib. (-TS) = -0.00041078 Ry convergence has been achieved in 19 iterations Writing output data file MnxNbS2x3.save init_run : 16.66s CPU 12.23s WALL ( 1 calls) electrons : 780.40s CPU 612.77s WALL ( 1 calls) Called by init_run: wfcinit : 14.54s CPU 10.86s WALL ( 1 calls) potinit : 0.24s CPU 0.19s WALL ( 1 calls) Called by electrons: c_bands : 611.73s CPU 522.05s WALL ( 19 calls) sum_band : 148.21s CPU 77.97s WALL ( 19 calls) v_of_rho : 0.49s CPU 0.26s WALL ( 20 calls) v_h : 0.02s CPU 0.01s WALL ( 20 calls) v_xc : 0.47s CPU 0.24s WALL ( 20 calls) newd : 19.32s CPU 11.84s WALL ( 20 calls) mix_rho : 0.75s CPU 0.39s WALL ( 19 calls) Called by c_bands: init_us_2 : 5.81s CPU 3.05s WALL ( 468 calls) cegterg : 534.24s CPU 481.90s WALL ( 228 calls) Called by sum_band: sum_band:bec : 17.72s CPU 8.98s WALL ( 228 calls) addusdens : 9.39s CPU 6.38s WALL ( 19 calls) Called by *egterg: h_psi : 277.00s CPU 227.46s WALL ( 1081 calls) s_psi : 56.53s CPU 56.38s WALL ( 1081 calls) g_psi : 1.16s CPU 1.24s WALL ( 841 calls) cdiaghg : 99.36s CPU 100.86s WALL ( 1069 calls) cegterg:over : 34.62s CPU 34.68s WALL ( 841 calls) cegterg:upda : 33.04s CPU 33.98s WALL ( 841 calls) cegterg:last : 12.31s CPU 12.31s WALL ( 228 calls) cdiaghg:chol : 6.64s CPU 6.82s WALL ( 1069 calls) cdiaghg:inve : 5.00s CPU 5.11s WALL ( 1069 calls) cdiaghg:para : 9.64s CPU 9.81s WALL ( 2138 calls) Called by h_psi: h_psi:vloc : 171.02s CPU 121.84s WALL ( 1081 calls) h_psi:vnl : 103.13s CPU 103.23s WALL ( 1081 calls) add_vuspsi : 53.21s CPU 53.25s WALL ( 1081 calls) General routines calbec : 108.26s CPU 79.68s WALL ( 1309 calls) fft : 1.58s CPU 0.80s WALL ( 376 calls) fftw : 204.43s CPU 134.59s WALL ( 594668 calls) Parallel routines fft_scatter : 92.88s CPU 72.60s WALL ( 595044 calls) PWSCF : 13m29.47s CPU 10m40.40s WALL This run was terminated on: 18:36:15 3Aug2017 =------------------------------------------------------------------------------= JOB DONE. =------------------------------------------------------------------------------=