Program PWSCF v.5.3.0 (svn rev. 11974) starts on 25Nov2016 at 11:11:21 This program is part of the open-source Quantum ESPRESSO suite for quantum simulation of materials; please cite "P. Giannozzi et al., J. Phys.:Condens. Matter 21 395502 (2009); URL http://www.quantum-espresso.org", in publications or presentations arising from this work. More details at http://www.quantum-espresso.org/quote Parallel version (MPI), running on 64 processors R & G space division: proc/nbgrp/npool/nimage = 64 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 Ba.rel-pbe-spn-rrkjus_psl.1.0.0.UPF: wavefunction(s) 5S 6S renormalized Subspace diagonalization in iterative solution of the eigenvalue problem: a serial algorithm will be used Parallelization info -------------------- sticks: dense smooth PW G-vecs: dense smooth PW Min 40 39 10 1396 1360 193 Max 41 40 12 1399 1380 201 Sum 2575 2539 703 89447 87537 12633 bravais-lattice index = 14 lattice parameter (alat) = 10.7406 a.u. unit-cell volume = 907.7514 (a.u.)^3 number of atoms/cell = 10 number of atomic types = 3 number of electrons = 86.00 number of Kohn-Sham states= 104 kinetic-energy cutoff = 80.0000 Ry charge density cutoff = 324.0000 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)= 10.740573 celldm(2)= 1.000000 celldm(3)= 0.845968 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 0.845968 ) 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 1.182078 ) PseudoPot. # 1 for Ba read from file: /home/autes/Pseudo/Ba.rel-pbe-spn-rrkjus_psl.1.0.0.UPF MD5 check sum: 3006f3397849ee49953ff32be8e81b23 Pseudo is Ultrasoft + core correction, Zval = 10.0 Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9656 Using radial grid of 1251 points, 11 beta functions with: l(1) = 0 l(2) = 0 l(3) = 0 l(4) = 1 l(5) = 1 l(6) = 1 l(7) = 1 l(8) = 2 l(9) = 2 l(10) = 2 l(11) = 2 Q(r) pseudized with 0 coefficients PseudoPot. # 2 for Mn read from file: /home/autes/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 PseudoPot. # 3 for O read from file: /home/autes/Pseudo/O.rel-pbe-n-rrkjus_psl.1.0.0.UPF MD5 check sum: e551570ea340e0688630c94d366e26e3 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 1095 points, 6 beta functions with: l(1) = 0 l(2) = 0 l(3) = 1 l(4) = 1 l(5) = 1 l(6) = 1 Q(r) pseudized with 0 coefficients atomic species valence mass pseudopotential Ba 10.00 137.32700 Ba( 1.00) Mn 15.00 54.93800 Mn( 1.00) O 6.00 15.99940 O( 1.00) 4 Sym. Ops. (no inversion) found ( 2 have fractional translation) s frac. trans. isym = 1 identity cryst. s( 1) = ( 1 0 0 ) ( 0 1 0 ) ( 0 0 1 ) cart. s( 1) = ( 1.0000000 0.0000000 0.0000000 ) ( 0.0000000 1.0000000 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) isym = 2 180 deg rotation - cart. axis [0,0,1] cryst. s( 2) = ( -1 0 0 ) f =( 0.0000000 ) ( 0 -1 0 ) ( 0.0000000 ) ( 0 0 1 ) ( -0.5000000 ) cart. s( 2) = ( -1.0000000 0.0000000 0.0000000 ) f =( -0.0000000 ) ( 0.0000000 -1.0000000 0.0000000 ) ( -0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) ( -0.4229840 ) isym = 3 inv. 180 deg rotation - cryst. axis [1,-1,0] cryst. s( 3) = ( 0 1 0 ) f =( 0.0000000 ) ( 1 0 0 ) ( 0.0000000 ) ( 0 0 1 ) ( -0.5000000 ) cart. s( 3) = ( -0.5000000 0.8660254 0.0000000 ) f =( -0.0000000 ) ( 0.8660254 0.5000000 -0.0000000 ) ( -0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) ( -0.4229840 ) isym = 4 inv. 180 deg rotation - cryst. axis [1,1,0] cryst. s( 4) = ( 0 -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 ) double point group C_2v (mm2) there are 5 classes and 1 irreducible representations the character table: E -E C2 s_v s_v' -C2 -s_v -s_v' G_5 2.00 -2.00 0.00 0.00 0.00 the symmetry operations in each class and the name of the first element: E 1 identity -E -1 identity E C2 -C2 2 -2 180 deg rotation - cart. axis [0,0,1] s_v -s_v 3 -3 inv. 180 deg rotation - cryst. axis [1,-1,0] s_v'-s_v' 4 -4 inv. 180 deg rotation - cryst. axis [1,1,0] Cartesian axes number of k points= 27 Fermi-Dirac smearing, width (Ry)= 0.0010 cart. coord. in units 2pi/alat k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0080000 k( 2) = ( 0.0000000 0.0000000 0.2364156), wk = 0.0160000 k( 3) = ( 0.0000000 0.0000000 0.4728312), wk = 0.0160000 k( 4) = ( 0.0000000 0.2309401 -0.0000000), wk = 0.0320000 k( 5) = ( 0.0000000 0.2309401 0.2364156), wk = 0.0640000 k( 6) = ( 0.0000000 0.2309401 0.4728312), wk = 0.0640000 k( 7) = ( 0.0000000 0.4618802 -0.0000000), wk = 0.0320000 k( 8) = ( 0.0000000 0.4618802 0.2364156), wk = 0.0640000 k( 9) = ( 0.0000000 0.4618802 0.4728312), wk = 0.0640000 k( 10) = ( 0.2000000 0.3464102 -0.0000000), wk = 0.0160000 k( 11) = ( 0.2000000 0.3464102 0.2364156), wk = 0.0320000 k( 12) = ( 0.2000000 0.3464102 0.4728312), wk = 0.0320000 k( 13) = ( 0.2000000 0.5773503 -0.0000000), wk = 0.0320000 k( 14) = ( 0.2000000 0.5773503 0.2364156), wk = 0.0640000 k( 15) = ( 0.2000000 0.5773503 0.4728312), wk = 0.0640000 k( 16) = ( -0.2000000 0.1154701 0.0000000), wk = 0.0160000 k( 17) = ( -0.2000000 0.1154701 0.2364156), wk = 0.0320000 k( 18) = ( -0.2000000 0.1154701 0.4728312), wk = 0.0320000 k( 19) = ( -0.4000000 0.2309401 0.0000000), wk = 0.0160000 k( 20) = ( -0.4000000 0.2309401 0.2364156), wk = 0.0320000 k( 21) = ( -0.4000000 0.2309401 0.4728312), wk = 0.0320000 k( 22) = ( -0.2000000 0.3464102 -0.0000000), wk = 0.0320000 k( 23) = ( -0.2000000 0.3464102 0.2364156), wk = 0.0640000 k( 24) = ( -0.2000000 0.3464102 0.4728312), wk = 0.0640000 k( 25) = ( -0.4000000 0.4618802 -0.0000000), wk = 0.0160000 k( 26) = ( -0.4000000 0.4618802 0.2364156), wk = 0.0320000 k( 27) = ( -0.4000000 0.4618802 0.4728312), wk = 0.0320000 cryst. coord. k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0080000 k( 2) = ( 0.0000000 0.0000000 0.2000000), wk = 0.0160000 k( 3) = ( 0.0000000 0.0000000 0.4000000), wk = 0.0160000 k( 4) = ( 0.0000000 0.2000000 0.0000000), wk = 0.0320000 k( 5) = ( 0.0000000 0.2000000 0.2000000), wk = 0.0640000 k( 6) = ( 0.0000000 0.2000000 0.4000000), wk = 0.0640000 k( 7) = ( 0.0000000 0.4000000 0.0000000), wk = 0.0320000 k( 8) = ( 0.0000000 0.4000000 0.2000000), wk = 0.0640000 k( 9) = ( 0.0000000 0.4000000 0.4000000), wk = 0.0640000 k( 10) = ( 0.2000000 0.2000000 0.0000000), wk = 0.0160000 k( 11) = ( 0.2000000 0.2000000 0.2000000), wk = 0.0320000 k( 12) = ( 0.2000000 0.2000000 0.4000000), wk = 0.0320000 k( 13) = ( 0.2000000 0.4000000 -0.0000000), wk = 0.0320000 k( 14) = ( 0.2000000 0.4000000 0.2000000), wk = 0.0640000 k( 15) = ( 0.2000000 0.4000000 0.4000000), wk = 0.0640000 k( 16) = ( -0.2000000 0.2000000 -0.0000000), wk = 0.0160000 k( 17) = ( -0.2000000 0.2000000 0.2000000), wk = 0.0320000 k( 18) = ( -0.2000000 0.2000000 0.4000000), wk = 0.0320000 k( 19) = ( -0.4000000 0.4000000 -0.0000000), wk = 0.0160000 k( 20) = ( -0.4000000 0.4000000 0.2000000), wk = 0.0320000 k( 21) = ( -0.4000000 0.4000000 0.4000000), wk = 0.0320000 k( 22) = ( -0.2000000 0.4000000 0.0000000), wk = 0.0320000 k( 23) = ( -0.2000000 0.4000000 0.2000000), wk = 0.0640000 k( 24) = ( -0.2000000 0.4000000 0.4000000), wk = 0.0640000 k( 25) = ( -0.4000000 0.6000000 -0.0000000), wk = 0.0160000 k( 26) = ( -0.4000000 0.6000000 0.2000000), wk = 0.0320000 k( 27) = ( -0.4000000 0.6000000 0.4000000), wk = 0.0320000 Dense grid: 89447 G-vectors FFT dimensions: ( 64, 64, 54) Smooth grid: 87537 G-vectors FFT dimensions: ( 64, 64, 54) Largest allocated arrays est. size (Mb) dimensions Kohn-Sham Wavefunctions 0.56 Mb ( 354, 104) NL pseudopotentials 0.60 Mb ( 177, 222) Each V/rho on FFT grid 0.06 Mb ( 4096) Each G-vector array 0.01 Mb ( 1399) G-vector shells 0.01 Mb ( 707) Largest temporary arrays est. size (Mb) dimensions Auxiliary wavefunctions 2.25 Mb ( 354, 416) Each subspace H/S matrix 2.64 Mb ( 416, 416) Each matrix 0.70 Mb ( 222, 2, 104) Arrays for rho mixing 0.50 Mb ( 4096, 8) Check: negative/imaginary core charge= -0.000004 0.000000 Initial potential from superposition of free atoms starting charge 85.96487, renormalised to 86.00000 Starting wfc are 108 randomized atomic wfcs total cpu time spent up to now is 8.2 secs per-process dynamical memory: 82.8 Mb Self-consistent Calculation iteration # 1 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.00E-02, avg # of iterations = 5.7 total cpu time spent up to now is 35.9 secs total energy = -726.86605468 Ry Harris-Foulkes estimate = -731.50235191 Ry estimated scf accuracy < 5.63083368 Ry iteration # 2 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 6.55E-03, avg # of iterations = 3.7 total cpu time spent up to now is 62.9 secs total energy = -723.71050279 Ry Harris-Foulkes estimate = -741.74648144 Ry estimated scf accuracy < 67.89757820 Ry iteration # 3 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 6.55E-03, avg # of iterations = 3.1 total cpu time spent up to now is 80.2 secs total energy = -730.31478874 Ry Harris-Foulkes estimate = -730.67310140 Ry estimated scf accuracy < 1.20800137 Ry iteration # 4 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.40E-03, avg # of iterations = 2.9 total cpu time spent up to now is 99.5 secs total energy = -730.38001232 Ry Harris-Foulkes estimate = -730.43147358 Ry estimated scf accuracy < 0.11776041 Ry iteration # 5 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.37E-04, avg # of iterations = 5.8 total cpu time spent up to now is 130.6 secs total energy = -730.45378628 Ry Harris-Foulkes estimate = -730.48667662 Ry estimated scf accuracy < 0.09366179 Ry iteration # 6 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.09E-04, avg # of iterations = 1.1 total cpu time spent up to now is 142.3 secs total energy = -730.44809419 Ry Harris-Foulkes estimate = -730.45778914 Ry estimated scf accuracy < 0.03129748 Ry iteration # 7 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.64E-05, avg # of iterations = 3.1 total cpu time spent up to now is 163.2 secs total energy = -730.45766236 Ry Harris-Foulkes estimate = -730.45808357 Ry estimated scf accuracy < 0.00186775 Ry iteration # 8 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.17E-06, avg # of iterations = 5.0 total cpu time spent up to now is 191.8 secs total energy = -730.45766335 Ry Harris-Foulkes estimate = -730.45860286 Ry estimated scf accuracy < 0.00224331 Ry iteration # 9 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.17E-06, avg # of iterations = 2.9 total cpu time spent up to now is 211.0 secs total energy = -730.45768089 Ry Harris-Foulkes estimate = -730.45784223 Ry estimated scf accuracy < 0.00035544 Ry iteration # 10 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 4.13E-07, avg # of iterations = 4.2 total cpu time spent up to now is 230.4 secs total energy = -730.45795129 Ry Harris-Foulkes estimate = -730.45798610 Ry estimated scf accuracy < 0.00009820 Ry iteration # 11 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.14E-07, avg # of iterations = 2.0 total cpu time spent up to now is 248.6 secs total energy = -730.45794620 Ry Harris-Foulkes estimate = -730.45795634 Ry estimated scf accuracy < 0.00002821 Ry iteration # 12 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.28E-08, avg # of iterations = 3.9 total cpu time spent up to now is 270.9 secs total energy = -730.45795966 Ry Harris-Foulkes estimate = -730.45795974 Ry estimated scf accuracy < 0.00000089 Ry iteration # 13 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.04E-09, avg # of iterations = 4.9 total cpu time spent up to now is 288.0 secs total energy = -730.45795967 Ry Harris-Foulkes estimate = -730.45795987 Ry estimated scf accuracy < 0.00000070 Ry iteration # 14 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 8.13E-10, avg # of iterations = 1.2 total cpu time spent up to now is 306.4 secs total energy = -730.45795956 Ry Harris-Foulkes estimate = -730.45795969 Ry estimated scf accuracy < 0.00000028 Ry iteration # 15 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.29E-10, avg # of iterations = 3.1 total cpu time spent up to now is 327.4 secs total energy = -730.45795967 Ry Harris-Foulkes estimate = -730.45795968 Ry estimated scf accuracy < 0.00000002 Ry iteration # 16 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.09E-11, avg # of iterations = 2.4 total cpu time spent up to now is 341.8 secs End of self-consistent calculation k = 0.0000 0.0000 0.0000 ( 10909 PWs) bands (ev): -68.8380 -68.8380 -68.7469 -68.7469 -38.6836 -38.6836 -38.5041 -38.5041 -37.5550 -37.5550 -37.3586 -37.3586 -37.2709 -37.2709 -37.2083 -37.2083 -15.8532 -15.8532 -15.6723 -15.6723 -8.2513 -8.2513 -7.0857 -7.0857 -7.0753 -7.0753 -7.0653 -7.0653 -6.9886 -6.9886 -6.9192 -6.9192 -2.7088 -2.7088 -2.2358 -2.2358 -0.9477 -0.9477 -0.8353 -0.8353 -0.2672 -0.2672 -0.1598 -0.1598 4.1537 4.1537 5.2951 5.2951 5.5850 5.5850 5.7017 5.7017 5.9771 5.9771 5.9971 5.9971 6.0146 6.0146 6.7401 6.7401 6.8493 6.8493 7.2576 7.2576 7.2938 7.2938 7.4157 7.4157 7.4865 7.4865 8.4245 8.4245 8.9297 8.9297 9.0280 9.0280 9.0820 9.0820 9.2876 9.2876 9.3223 9.3223 10.2951 10.2951 10.3099 10.3099 11.4107 11.4107 11.4256 11.4256 12.2446 12.2446 13.1376 13.1376 13.1761 13.1761 14.2731 14.2731 14.3017 14.3017 15.8391 15.8391 16.0380 16.0381 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 0.2364 ( 10988 PWs) bands (ev): -68.8317 -68.8317 -68.7602 -68.7602 -38.6587 -38.6587 -38.5141 -38.5141 -37.5313 -37.5313 -37.3503 -37.3503 -37.2793 -37.2793 -37.2502 -37.2502 -15.8323 -15.8323 -15.6858 -15.6858 -8.1659 -8.1659 -7.2285 -7.2285 -7.0681 -7.0681 -7.0446 -7.0446 -6.9892 -6.9892 -6.9263 -6.9263 -2.6679 -2.6679 -2.2986 -2.2986 -0.9103 -0.9103 -0.7552 -0.7552 -0.3686 -0.3686 -0.2516 -0.2516 4.4552 4.4552 5.3449 5.3449 5.6306 5.6306 5.7475 5.7475 6.0046 6.0046 6.0234 6.0234 6.1073 6.1073 6.4214 6.4214 6.4907 6.4907 7.1088 7.1088 7.1769 7.1769 7.8632 7.8632 7.9175 7.9175 8.1726 8.1726 8.5033 8.5033 9.0344 9.0344 9.1021 9.1021 9.2283 9.2283 9.7949 9.7949 10.4986 10.4986 10.5203 10.5203 11.3474 11.3474 11.3595 11.3595 11.9427 11.9427 13.3916 13.3916 13.4101 13.4101 14.0064 14.0064 14.0426 14.0426 15.2261 15.2261 15.4302 15.4302 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 0.4728 ( 11000 PWs) bands (ev): -68.8088 -68.8088 -68.7843 -68.7843 -38.6015 -38.6015 -38.5466 -38.5466 -37.4594 -37.4594 -37.3516 -37.3516 -37.3284 -37.3284 -37.3014 -37.3014 -15.7810 -15.7810 -15.7249 -15.7249 -7.9240 -7.9240 -7.5740 -7.5740 -7.0299 -7.0299 -6.9995 -6.9995 -6.9964 -6.9964 -6.9511 -6.9511 -2.5697 -2.5697 -2.4360 -2.4360 -0.7924 -0.7924 -0.6138 -0.6138 -0.5719 -0.5719 -0.4286 -0.4286 5.1351 5.1351 5.5966 5.5966 5.8835 5.8835 5.9333 5.9333 6.0270 6.0270 6.0621 6.0621 6.0864 6.0864 6.2449 6.2449 6.3464 6.3464 6.5040 6.5040 6.6104 6.6104 6.9822 6.9822 8.6576 8.6576 8.7061 8.7061 8.7172 8.7172 8.9928 8.9928 9.0616 9.0616 9.1067 9.1067 10.5276 10.5276 10.8387 10.8387 10.8640 10.8640 11.1467 11.1467 11.1637 11.1637 11.3035 11.3035 13.5816 13.5816 13.5894 13.5894 13.6027 13.6027 13.6367 13.6367 15.1492 15.1492 15.2610 15.2610 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 0.9998 0.9998 0.9987 0.9987 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 ( 10945 PWs) bands (ev): -68.8376 -68.8376 -68.7508 -68.7508 -38.6837 -38.6837 -38.5041 -38.5041 -37.5551 -37.5551 -37.3585 -37.3585 -37.2709 -37.2709 -37.2083 -37.2083 -15.8353 -15.8353 -15.6833 -15.6833 -8.3091 -8.3081 -7.1623 -7.1592 -7.0726 -7.0725 -7.0126 -7.0123 -6.9966 -6.9956 -6.9502 -6.9497 -2.6130 -2.5865 -2.2249 -2.2230 -0.8059 -0.7887 -0.7258 -0.6790 -0.2292 -0.2273 -0.1811 -0.1755 4.3172 4.3218 5.1162 5.1169 5.2949 5.2970 5.5280 5.5285 6.0136 6.0143 6.0434 6.0464 6.2029 6.2151 6.7618 6.7635 6.8886 6.8988 7.0396 7.0537 7.1931 7.1946 7.2825 7.2866 7.4414 7.4423 8.3051 8.3055 8.5613 8.5656 8.9190 8.9264 8.9668 8.9694 9.2642 9.2648 9.5171 9.5189 10.3024 10.3026 10.3183 10.3188 11.3398 11.3414 11.4784 11.4787 12.2286 12.2293 13.2536 13.2542 13.3155 13.3170 13.9325 13.9326 14.2658 14.2661 15.7831 15.7898 16.1350 16.1749 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 0.2364 ( 10956 PWs) bands (ev): -68.8301 -68.8301 -68.7592 -68.7592 -38.6587 -38.6587 -38.5141 -38.5141 -37.5313 -37.5313 -37.3502 -37.3502 -37.2793 -37.2793 -37.2502 -37.2502 -15.8171 -15.8171 -15.6939 -15.6939 -8.2112 -8.2102 -7.2427 -7.2403 -7.0773 -7.0771 -7.0510 -7.0507 -7.0100 -7.0092 -6.9564 -6.9559 -2.5775 -2.5555 -2.2729 -2.2702 -0.7716 -0.7604 -0.6617 -0.6250 -0.3396 -0.3380 -0.2147 -0.2089 4.5666 4.5709 5.1798 5.1812 5.5425 5.5430 5.6480 5.6482 5.9949 5.9983 6.0291 6.0296 6.1675 6.1838 6.3693 6.3756 6.4151 6.4168 6.9488 6.9551 7.1291 7.1298 7.7423 7.7440 7.8568 7.8573 8.2014 8.2025 8.3740 8.3744 8.7348 8.7353 8.9470 8.9472 9.1828 9.1831 9.9710 9.9720 10.4968 10.4972 10.5274 10.5276 11.2791 11.2806 11.4021 11.4025 11.9554 11.9558 13.3703 13.3707 13.4526 13.4534 13.8288 13.8294 13.9863 13.9864 15.5061 15.5126 15.7290 15.7415 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 0.4728 ( 10984 PWs) bands (ev): -68.8092 -68.8092 -68.7827 -68.7827 -38.6014 -38.6014 -38.5466 -38.5466 -37.4593 -37.4593 -37.3516 -37.3516 -37.3284 -37.3284 -37.3013 -37.3013 -15.7729 -15.7729 -15.7258 -15.7258 -7.9410 -7.9403 -7.5698 -7.5695 -7.0770 -7.0759 -7.0489 -7.0475 -7.0062 -7.0059 -6.9741 -6.9738 -2.4931 -2.4795 -2.3816 -2.3748 -0.6788 -0.6745 -0.5402 -0.5330 -0.4983 -0.4838 -0.3531 -0.3422 5.1797 5.1831 5.6247 5.6264 5.8404 5.8477 5.9008 5.9021 5.9383 5.9430 6.0051 6.0105 6.0543 6.0571 6.1484 6.1648 6.2428 6.2477 6.3708 6.3737 6.5209 6.5214 7.0763 7.0804 8.4653 8.4659 8.5575 8.5577 8.6596 8.6598 8.8327 8.8337 8.8635 8.8644 9.0716 9.0723 10.6185 10.6211 10.7980 10.7992 10.8661 10.8665 11.0839 11.0850 11.1806 11.1814 11.3443 11.3447 13.4791 13.4794 13.5914 13.5925 13.6126 13.6140 13.6330 13.6341 15.4703 15.4777 15.6055 15.6133 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 0.9984 0.9984 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 k = 0.0000 0.4619-0.0000 ( 10976 PWs) bands (ev): -68.8374 -68.8374 -68.7540 -68.7540 -38.6837 -38.6837 -38.5041 -38.5041 -37.5552 -37.5552 -37.3585 -37.3585 -37.2710 -37.2710 -37.2084 -37.2084 -15.7979 -15.7979 -15.7094 -15.7094 -8.4015 -8.4009 -7.1907 -7.1882 -7.0799 -7.0791 -7.0492 -7.0489 -7.0105 -7.0104 -6.9506 -6.9505 -2.4196 -2.3936 -2.2351 -2.2252 -0.5990 -0.5949 -0.3589 -0.3208 -0.2648 -0.2637 -0.1702 -0.1561 4.5675 4.5682 4.8606 4.8677 4.9319 4.9327 5.3281 5.3283 6.0611 6.0614 6.1403 6.1433 6.3391 6.3435 6.5813 6.5842 6.6844 6.6854 7.0489 7.0534 7.1077 7.1092 7.1647 7.1663 7.3031 7.3042 8.0042 8.0046 8.2303 8.2305 8.8906 8.8922 8.9322 8.9352 9.0832 9.0840 9.6363 9.6369 10.3116 10.3118 10.3351 10.3354 11.2599 11.2608 11.5421 11.5423 12.1993 12.1999 13.4471 13.4476 13.5117 13.5134 13.5291 13.5315 14.2591 14.2593 15.6623 15.6641 16.4646 16.5118 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 0.2364 ( 10961 PWs) bands (ev): -68.8290 -68.8290 -68.7611 -68.7611 -38.6587 -38.6587 -38.5140 -38.5140 -37.5313 -37.5313 -37.3502 -37.3502 -37.2794 -37.2794 -37.2501 -37.2501 -15.7857 -15.7857 -15.7139 -15.7139 -8.2851 -8.2845 -7.2328 -7.2298 -7.1482 -7.1467 -7.0461 -7.0459 -7.0282 -7.0276 -7.0027 -7.0021 -2.4026 -2.3820 -2.2503 -2.2441 -0.5857 -0.5826 -0.3576 -0.3459 -0.3079 -0.2837 -0.1642 -0.1542 4.7437 4.7452 5.0526 5.0535 5.2426 5.2474 5.4506 5.4510 5.9191 5.9208 6.0382 6.0385 6.1833 6.1863 6.3000 6.3014 6.3400 6.3414 6.8630 6.8651 7.0574 7.0576 7.4800 7.4813 7.7731 7.7735 8.2354 8.2366 8.2458 8.2469 8.3088 8.3092 8.8735 8.8738 9.0078 9.0082 10.1366 10.1372 10.4810 10.4814 10.5410 10.5412 11.1945 11.1953 11.4506 11.4508 11.9509 11.9513 13.3222 13.3225 13.5557 13.5563 13.6260 13.6263 13.9375 13.9376 15.9146 15.9179 16.3701 16.3942 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 0.4728 ( 10977 PWs) bands (ev): -68.8090 -68.8090 -68.7826 -68.7826 -38.6014 -38.6014 -38.5466 -38.5466 -37.4593 -37.4593 -37.3516 -37.3516 -37.3284 -37.3284 -37.3014 -37.3014 -15.7573 -15.7573 -15.7298 -15.7298 -7.9698 -7.9694 -7.5558 -7.5556 -7.1675 -7.1670 -7.1180 -7.1173 -7.0188 -7.0187 -7.0054 -7.0052 -2.3568 -2.3462 -2.2954 -2.2932 -0.5364 -0.5350 -0.4467 -0.4444 -0.2683 -0.2506 -0.1956 -0.1939 5.1970 5.1998 5.5287 5.5295 5.6534 5.6559 5.8144 5.8162 5.8616 5.8656 5.9488 5.9512 6.0237 6.0283 6.0612 6.0632 6.0969 6.0997 6.3263 6.3277 6.4398 6.4402 7.1719 7.1737 8.1153 8.1155 8.3838 8.3840 8.5081 8.5089 8.5379 8.5388 8.7330 8.7333 8.9805 8.9808 10.7122 10.7177 10.7389 10.7432 10.8786 10.8788 11.0299 11.0300 11.1971 11.1975 11.3978 11.3980 13.2697 13.2699 13.5802 13.5808 13.6236 13.6253 13.6330 13.6346 16.1381 16.1440 16.3297 16.3436 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 0.9961 0.9960 0.0038 0.0037 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2000 0.3464-0.0000 ( 10965 PWs) bands (ev): -68.8375 -68.8375 -68.7530 -68.7530 -38.6837 -38.6837 -38.5041 -38.5041 -37.5552 -37.5552 -37.3585 -37.3585 -37.2710 -37.2710 -37.2084 -37.2084 -15.8078 -15.8078 -15.7015 -15.7015 -8.3856 -8.3847 -7.2071 -7.2034 -7.0681 -7.0676 -7.0261 -7.0258 -6.9952 -6.9949 -6.9671 -6.9664 -2.4695 -2.4372 -2.2202 -2.2125 -0.6439 -0.6416 -0.4576 -0.4172 -0.2212 -0.2153 -0.1749 -0.1741 4.5545 4.5584 4.8947 4.8957 4.9746 4.9828 5.3056 5.3058 6.0537 6.0547 6.1137 6.1166 6.3372 6.3442 6.7373 6.7530 6.8257 6.8390 6.9087 6.9165 6.9912 7.0013 7.2051 7.2063 7.4375 7.4385 8.1026 8.1028 8.2647 8.2656 8.7786 8.7787 8.9246 8.9283 9.1321 9.1323 9.6587 9.6595 10.3137 10.3139 10.3316 10.3322 11.3077 11.3090 11.4811 11.4814 12.2038 12.2046 13.3930 13.3949 13.4922 13.4933 13.6758 13.6765 14.1533 14.1535 15.6706 15.6790 16.3959 16.4234 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 0.2364 ( 10971 PWs) bands (ev): -68.8296 -68.8296 -68.7613 -68.7613 -38.6587 -38.6587 -38.5140 -38.5140 -37.5313 -37.5313 -37.3502 -37.3502 -37.2794 -37.2794 -37.2502 -37.2502 -15.7939 -15.7939 -15.7078 -15.7078 -8.2713 -8.2705 -7.2499 -7.2467 -7.1070 -7.1067 -7.0855 -7.0852 -7.0233 -7.0230 -6.9691 -6.9688 -2.4455 -2.4183 -2.2437 -2.2398 -0.6167 -0.6124 -0.4400 -0.4044 -0.2973 -0.2953 -0.1753 -0.1742 4.7479 4.7519 5.0264 5.0279 5.3228 5.3296 5.4351 5.4361 5.9605 5.9639 6.0349 6.0355 6.2043 6.2104 6.3095 6.3098 6.4347 6.4352 6.7403 6.7444 7.1293 7.1302 7.5575 7.5587 7.7763 7.7767 8.1115 8.1116 8.3413 8.3419 8.4695 8.4696 8.7942 8.7947 9.0471 9.0476 10.1278 10.1287 10.4894 10.4898 10.5279 10.5280 11.2409 11.2421 11.3979 11.3983 11.9511 11.9516 13.3568 13.3575 13.4522 13.4540 13.7445 13.7457 13.9330 13.9331 15.6815 15.6889 16.2498 16.2641 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 0.4728 ( 10972 PWs) bands (ev): -68.8088 -68.8088 -68.7821 -68.7821 -38.6014 -38.6014 -38.5466 -38.5466 -37.4593 -37.4593 -37.3516 -37.3516 -37.3284 -37.3284 -37.3013 -37.3013 -15.7611 -15.7611 -15.7282 -15.7282 -7.9615 -7.9609 -7.5539 -7.5536 -7.1688 -7.1676 -7.1392 -7.1386 -6.9971 -6.9970 -6.9744 -6.9744 -2.3867 -2.3707 -2.3060 -2.3012 -0.5526 -0.5489 -0.4330 -0.4281 -0.3501 -0.3331 -0.2458 -0.2396 5.2553 5.2594 5.4990 5.4998 5.7473 5.7534 5.8048 5.8055 5.8528 5.8571 5.9761 5.9794 6.0371 6.0387 6.0649 6.0712 6.1412 6.1473 6.2701 6.2731 6.4826 6.4831 7.1427 7.1452 8.2134 8.2137 8.3882 8.3889 8.5682 8.5688 8.6582 8.6588 8.6882 8.6886 8.9416 8.9424 10.7267 10.7327 10.7674 10.7720 10.8547 10.8550 11.0377 11.0388 11.1701 11.1710 11.3874 11.3879 13.3556 13.3559 13.5717 13.5814 13.5939 13.6033 13.6329 13.6330 15.8900 15.8962 16.2169 16.2293 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 0.9993 0.9993 0.0021 0.0020 0.0000 0.0000 0.0000 0.0000 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 ( 10976 PWs) bands (ev): -68.8371 -68.8371 -68.7545 -68.7545 -38.6837 -38.6837 -38.5041 -38.5041 -37.5552 -37.5552 -37.3585 -37.3585 -37.2710 -37.2710 -37.2084 -37.2084 -15.7776 -15.7776 -15.7264 -15.7264 -8.4258 -8.4256 -7.2045 -7.2012 -7.1376 -7.1362 -7.0134 -7.0130 -6.9872 -6.9868 -6.9674 -6.9673 -2.3457 -2.3289 -2.2512 -2.2316 -0.5075 -0.4851 -0.3292 -0.2873 -0.2374 -0.2052 -0.1760 -0.1658 4.6836 4.6845 4.7842 4.7869 4.8924 4.8927 5.1003 5.1016 6.0877 6.0892 6.1349 6.1358 6.4430 6.4433 6.5461 6.5514 6.7800 6.7822 6.8957 6.9047 7.0006 7.0038 7.2448 7.2465 7.3268 7.3284 8.0043 8.0068 8.1035 8.1044 8.6565 8.6582 8.9161 8.9180 9.0065 9.0066 9.7222 9.7223 10.3207 10.3210 10.3403 10.3405 11.3089 11.3090 11.4739 11.4744 12.1967 12.1970 13.5094 13.5145 13.5534 13.5555 13.5989 13.6016 14.0333 14.0339 15.6568 15.6640 16.7941 16.8001 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 0.2364 ( 10978 PWs) bands (ev): -68.8298 -68.8298 -68.7618 -68.7618 -38.6587 -38.6587 -38.5141 -38.5141 -37.5313 -37.5313 -37.3502 -37.3502 -37.2794 -37.2794 -37.2502 -37.2502 -15.7689 -15.7689 -15.7273 -15.7273 -8.3029 -8.3027 -7.2199 -7.2169 -7.1895 -7.1891 -7.1126 -7.1116 -6.9950 -6.9949 -6.9797 -6.9794 -2.3367 -2.3198 -2.2541 -2.2416 -0.4974 -0.4783 -0.3444 -0.3204 -0.2329 -0.2243 -0.1800 -0.1727 4.8560 4.8570 5.0677 5.0682 5.1342 5.1352 5.2640 5.2644 5.9433 5.9437 6.0294 6.0299 6.1737 6.1742 6.2308 6.2317 6.4853 6.4857 6.8312 6.8324 6.9617 6.9638 7.4997 7.5003 7.7015 7.7023 7.9624 7.9632 8.3595 8.3607 8.3707 8.3721 8.7434 8.7441 8.8826 8.8828 10.2087 10.2089 10.4849 10.4851 10.5267 10.5269 11.2310 11.2311 11.3867 11.3871 11.9475 11.9478 13.3400 13.3402 13.4417 13.4431 13.7602 13.7610 13.9038 13.9043 15.8624 15.8676 16.7490 16.7570 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 0.4728 ( 10960 PWs) bands (ev): -68.8082 -68.8082 -68.7819 -68.7819 -38.6014 -38.6014 -38.5466 -38.5466 -37.4593 -37.4593 -37.3515 -37.3515 -37.3284 -37.3284 -37.3013 -37.3013 -15.7498 -15.7498 -15.7338 -15.7338 -7.9703 -7.9702 -7.5349 -7.5348 -7.2332 -7.2321 -7.2025 -7.2022 -6.9837 -6.9837 -6.9753 -6.9752 -2.3125 -2.3007 -2.2676 -2.2666 -0.4721 -0.4648 -0.3881 -0.3807 -0.2221 -0.2185 -0.1937 -0.1876 5.2806 5.2811 5.5102 5.5112 5.5336 5.5346 5.7340 5.7350 5.8195 5.8210 5.9975 6.0028 6.0270 6.0299 6.0483 6.0537 6.0905 6.0931 6.3184 6.3193 6.4102 6.4112 7.1626 7.1630 8.1338 8.1341 8.3000 8.3002 8.4092 8.4103 8.5422 8.5441 8.6207 8.6211 8.8111 8.8114 10.7454 10.7458 10.7971 10.7974 10.8502 10.8503 11.0447 11.0450 11.1485 11.1492 11.4117 11.4119 13.3002 13.3007 13.5227 13.5278 13.6017 13.6059 13.6341 13.6348 16.1848 16.1887 16.5765 16.5808 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 0.9995 0.9995 0.0013 0.0012 0.0000 0.0000 0.0000 0.0000 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 0.1155 0.0000 ( 10945 PWs) bands (ev): -68.8376 -68.8376 -68.7508 -68.7508 -38.6837 -38.6837 -38.5041 -38.5041 -37.5551 -37.5551 -37.3585 -37.3585 -37.2709 -37.2709 -37.2083 -37.2083 -15.8329 -15.8329 -15.6861 -15.6861 -8.3021 -8.3012 -7.1530 -7.1493 -7.0880 -7.0879 -7.0133 -7.0131 -7.0097 -7.0095 -6.9365 -6.9363 -2.6118 -2.5825 -2.2294 -2.2267 -0.7824 -0.7658 -0.7495 -0.6990 -0.2370 -0.2366 -0.1826 -0.1810 4.3175 4.3221 5.1406 5.1412 5.3197 5.3203 5.5547 5.5554 6.0008 6.0011 6.0551 6.0581 6.1740 6.1858 6.6937 6.6952 6.9209 6.9393 7.0421 7.0633 7.1918 7.1925 7.3074 7.3111 7.4594 7.4600 8.2601 8.2604 8.5464 8.5500 8.9266 8.9351 8.9842 8.9845 9.2420 9.2424 9.5128 9.5148 10.3012 10.3014 10.3186 10.3192 11.3483 11.3499 11.4859 11.4861 12.2294 12.2300 13.2660 13.2662 13.3082 13.3097 13.9504 13.9506 14.2630 14.2634 15.8916 15.9116 16.0512 16.0614 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 0.1155 0.2364 ( 10956 PWs) bands (ev): -68.8301 -68.8301 -68.7592 -68.7592 -38.6587 -38.6587 -38.5141 -38.5141 -37.5313 -37.5313 -37.3502 -37.3502 -37.2793 -37.2793 -37.2502 -37.2502 -15.8151 -15.8151 -15.6962 -15.6962 -8.2059 -8.2051 -7.2449 -7.2424 -7.0720 -7.0720 -7.0552 -7.0551 -7.0087 -7.0086 -6.9603 -6.9599 -2.5767 -2.5525 -2.2759 -2.2756 -0.7619 -0.7571 -0.6641 -0.6307 -0.3516 -0.3515 -0.2118 -0.2084 4.5683 4.5725 5.2032 5.2048 5.5486 5.5490 5.6549 5.6549 5.9946 5.9978 6.0274 6.0275 6.1548 6.1719 6.3703 6.3755 6.4203 6.4212 6.9638 6.9697 7.1413 7.1419 7.7855 7.7872 7.8210 7.8214 8.1977 8.1988 8.3302 8.3306 8.7304 8.7309 8.9608 8.9610 9.1571 9.1574 9.9689 9.9698 10.5004 10.5006 10.5246 10.5248 11.2840 11.2855 11.4104 11.4107 11.9566 11.9570 13.3666 13.3668 13.4575 13.4582 13.8400 13.8407 13.9800 13.9801 15.5369 15.5495 15.7216 15.7276 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 0.1155 0.4728 ( 10984 PWs) bands (ev): -68.8092 -68.8092 -68.7827 -68.7827 -38.6014 -38.6014 -38.5466 -38.5466 -37.4593 -37.4593 -37.3516 -37.3516 -37.3284 -37.3284 -37.3013 -37.3013 -15.7722 -15.7722 -15.7267 -15.7267 -7.9399 -7.9393 -7.5728 -7.5725 -7.0457 -7.0444 -7.0384 -7.0383 -7.0148 -7.0144 -7.0030 -7.0026 -2.4936 -2.4792 -2.3843 -2.3785 -0.6819 -0.6799 -0.5406 -0.5385 -0.5046 -0.4868 -0.3468 -0.3371 5.1810 5.1843 5.6336 5.6361 5.8305 5.8411 5.8866 5.8873 5.9285 5.9305 6.0166 6.0224 6.0544 6.0557 6.1602 6.1809 6.2607 6.2644 6.3937 6.3966 6.5362 6.5366 7.0671 7.0709 8.5050 8.5058 8.5345 8.5347 8.6296 8.6297 8.8116 8.8123 8.8799 8.8807 9.0433 9.0438 10.6166 10.6192 10.7992 10.8003 10.8688 10.8690 11.0835 11.0846 11.1878 11.1885 11.3470 11.3473 13.4910 13.4912 13.5990 13.5993 13.6046 13.6068 13.6191 13.6206 15.4497 15.4599 15.6314 15.6355 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 0.9981 0.9981 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 k =-0.4000 0.2309 0.0000 ( 10976 PWs) bands (ev): -68.8374 -68.8374 -68.7540 -68.7540 -38.6837 -38.6837 -38.5041 -38.5041 -37.5552 -37.5552 -37.3585 -37.3585 -37.2710 -37.2710 -37.2084 -37.2084 -15.7845 -15.7845 -15.7238 -15.7238 -8.3844 -8.3839 -7.1715 -7.1681 -7.0843 -7.0835 -7.0760 -7.0754 -7.0529 -7.0529 -6.9124 -6.9123 -2.4064 -2.3706 -2.2631 -2.2434 -0.5502 -0.5487 -0.3876 -0.3431 -0.3116 -0.3053 -0.1798 -0.1622 4.5777 4.5786 4.9153 4.9185 4.9566 4.9603 5.3958 5.3960 6.0431 6.0433 6.1526 6.1563 6.3109 6.3163 6.5736 6.5766 6.6157 6.6166 7.0659 7.0705 7.1090 7.1095 7.2167 7.2180 7.3133 7.3143 7.9940 7.9945 8.1569 8.1571 8.8985 8.8985 8.9375 8.9395 9.0480 9.0484 9.6224 9.6230 10.3046 10.3046 10.3399 10.3402 11.2656 11.2665 11.5677 11.5678 12.2010 12.2016 13.4296 13.4299 13.5313 13.5342 13.5446 13.5480 14.2621 14.2622 15.9374 15.9393 16.2609 16.2863 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.4000 0.2309 0.2364 ( 10961 PWs) bands (ev): -68.8290 -68.8290 -68.7611 -68.7611 -38.6587 -38.6587 -38.5140 -38.5140 -37.5313 -37.5313 -37.3502 -37.3502 -37.2794 -37.2794 -37.2501 -37.2501 -15.7748 -15.7748 -15.7256 -15.7256 -8.2719 -8.2714 -7.2388 -7.2361 -7.1319 -7.1307 -7.0711 -7.0710 -7.0470 -7.0470 -6.9789 -6.9788 -2.3913 -2.3628 -2.2756 -2.2616 -0.5532 -0.5529 -0.3725 -0.3709 -0.3458 -0.3107 -0.1698 -0.1562 4.7605 4.7621 5.0777 5.0777 5.2635 5.2684 5.5063 5.5066 5.9244 5.9261 6.0380 6.0381 6.1690 6.1742 6.2841 6.2842 6.3119 6.3136 6.9170 6.9191 7.0748 7.0748 7.5255 7.5268 7.7423 7.7426 8.1573 8.1575 8.2323 8.2325 8.2998 8.3001 8.8553 8.8555 8.9856 8.9860 10.1294 10.1300 10.4862 10.4866 10.5368 10.5369 11.1973 11.1981 11.4737 11.4739 11.9529 11.9532 13.3380 13.3382 13.5449 13.5453 13.6380 13.6381 13.9482 13.9482 16.1362 16.1372 16.2073 16.2241 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.4000 0.2309 0.4728 ( 10977 PWs) bands (ev): -68.8090 -68.8090 -68.7826 -68.7826 -38.6014 -38.6014 -38.5466 -38.5466 -37.4593 -37.4593 -37.3516 -37.3516 -37.3284 -37.3284 -37.3014 -37.3014 -15.7532 -15.7532 -15.7343 -15.7343 -7.9668 -7.9665 -7.5655 -7.5653 -7.1329 -7.1323 -7.0764 -7.0756 -7.0489 -7.0488 -7.0400 -7.0399 -2.3545 -2.3409 -2.3071 -2.3059 -0.5362 -0.5358 -0.4702 -0.4697 -0.2668 -0.2480 -0.1904 -0.1901 5.2090 5.2121 5.5284 5.5287 5.6550 5.6576 5.8137 5.8190 5.8565 5.8570 5.9432 5.9436 6.0416 6.0444 6.0772 6.0791 6.1271 6.1272 6.3807 6.3823 6.4621 6.4623 7.1569 7.1585 8.1645 8.1647 8.3170 8.3171 8.4956 8.4959 8.5474 8.5479 8.6656 8.6658 8.9563 8.9565 10.7079 10.7125 10.7391 10.7425 10.8852 10.8854 11.0300 11.0300 11.2133 11.2136 11.4006 11.4009 13.2812 13.2813 13.5816 13.5818 13.6144 13.6160 13.6232 13.6247 16.2086 16.2227 16.3042 16.3073 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 0.9937 0.9936 0.0037 0.0037 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.2000 0.3464-0.0000 ( 10965 PWs) bands (ev): -68.8375 -68.8375 -68.7530 -68.7530 -38.6837 -38.6837 -38.5041 -38.5041 -37.5552 -37.5552 -37.3585 -37.3585 -37.2710 -37.2710 -37.2084 -37.2084 -15.8018 -15.8018 -15.7082 -15.7082 -8.3751 -8.3741 -7.2042 -7.1997 -7.0896 -7.0888 -7.0140 -7.0137 -7.0074 -7.0071 -6.9586 -6.9583 -2.4623 -2.4276 -2.2339 -2.2215 -0.6235 -0.6118 -0.4707 -0.4309 -0.2432 -0.2373 -0.1851 -0.1812 4.5562 4.5604 4.9254 4.9286 5.0086 5.0189 5.3348 5.3350 6.0441 6.0452 6.1188 6.1214 6.3144 6.3214 6.7043 6.7157 6.8097 6.8200 6.9207 6.9300 7.0032 7.0146 7.2169 7.2184 7.4746 7.4749 8.0490 8.0495 8.2468 8.2478 8.7969 8.7973 8.9275 8.9313 9.0961 9.0966 9.6538 9.6546 10.3086 10.3089 10.3356 10.3361 11.2988 11.3001 11.5094 11.5097 12.2052 12.2060 13.4023 13.4040 13.4885 13.4896 13.7083 13.7090 14.1356 14.1358 15.7993 15.8102 16.2839 16.3108 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 0.2364 ( 10971 PWs) bands (ev): -68.8296 -68.8296 -68.7613 -68.7613 -38.6587 -38.6587 -38.5140 -38.5140 -37.5313 -37.5313 -37.3502 -37.3502 -37.2794 -37.2794 -37.2502 -37.2502 -15.7890 -15.7890 -15.7132 -15.7132 -8.2631 -8.2622 -7.2570 -7.2535 -7.0972 -7.0961 -7.0926 -7.0922 -7.0132 -7.0130 -6.9820 -6.9817 -2.4394 -2.4105 -2.2568 -2.2487 -0.6028 -0.5947 -0.4408 -0.4076 -0.3256 -0.3226 -0.1778 -0.1741 4.7509 4.7552 5.0441 5.0460 5.3462 5.3531 5.4657 5.4671 5.9666 5.9701 6.0316 6.0327 6.1882 6.1957 6.2999 6.3013 6.4274 6.4287 6.7476 6.7515 7.1617 7.1626 7.5975 7.5990 7.7457 7.7462 8.0614 8.0616 8.3254 8.3261 8.4641 8.4644 8.8129 8.8135 9.0085 9.0091 10.1248 10.1256 10.4926 10.4930 10.5244 10.5247 11.2323 11.2336 11.4225 11.4228 11.9530 11.9535 13.3662 13.3669 13.4360 13.4378 13.7605 13.7617 13.9230 13.9231 15.8267 15.8359 16.1867 16.2042 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 0.4728 ( 10972 PWs) bands (ev): -68.8088 -68.8088 -68.7821 -68.7821 -38.6014 -38.6014 -38.5466 -38.5466 -37.4593 -37.4593 -37.3516 -37.3516 -37.3284 -37.3284 -37.3013 -37.3013 -15.7593 -15.7593 -15.7303 -15.7303 -7.9594 -7.9588 -7.5597 -7.5594 -7.1521 -7.1509 -7.1312 -7.1307 -7.0018 -7.0016 -6.9877 -6.9875 -2.3843 -2.3680 -2.3135 -2.3097 -0.5512 -0.5485 -0.4559 -0.4542 -0.3452 -0.3254 -0.2390 -0.2335 5.2552 5.2595 5.5090 5.5094 5.7498 5.7541 5.8013 5.8063 5.8647 5.8704 5.9581 5.9603 6.0477 6.0520 6.0777 6.0829 6.1595 6.1637 6.2798 6.2832 6.5132 6.5134 7.1313 7.1340 8.2641 8.2647 8.3488 8.3499 8.5308 8.5314 8.6499 8.6508 8.6758 8.6765 8.9187 8.9194 10.7234 10.7287 10.7704 10.7744 10.8568 10.8572 11.0315 11.0325 11.1857 11.1866 11.3901 11.3906 13.3717 13.3719 13.5591 13.5681 13.5880 13.5968 13.6345 13.6348 15.9717 15.9814 16.1290 16.1458 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 0.9992 0.9992 0.0033 0.0031 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.4000 0.4619-0.0000 ( 10976 PWs) bands (ev): -68.8371 -68.8371 -68.7545 -68.7545 -38.6837 -38.6837 -38.5041 -38.5041 -37.5552 -37.5552 -37.3585 -37.3585 -37.2710 -37.2710 -37.2084 -37.2084 -15.7560 -15.7560 -15.7486 -15.7486 -8.4156 -8.4152 -7.1897 -7.1857 -7.1555 -7.1548 -7.0221 -7.0220 -7.0180 -7.0174 -6.9341 -6.9340 -2.3059 -2.3057 -2.2926 -2.2597 -0.4457 -0.4324 -0.3801 -0.3421 -0.2437 -0.2423 -0.1818 -0.1642 4.6933 4.6944 4.8142 4.8175 4.8974 4.8975 5.1444 5.1455 6.0746 6.0763 6.1420 6.1430 6.4746 6.4749 6.4955 6.5010 6.7424 6.7427 6.9028 6.9105 7.0141 7.0165 7.2696 7.2719 7.3453 7.3470 7.9517 7.9541 8.0948 8.0956 8.6642 8.6658 8.9190 8.9209 8.9820 8.9821 9.7142 9.7143 10.3176 10.3179 10.3421 10.3422 11.3023 11.3024 11.4981 11.4987 12.1978 12.1981 13.4958 13.4989 13.5652 13.5663 13.6223 13.6238 14.0228 14.0234 15.7921 15.7939 16.6713 16.6894 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.4000 0.4619 0.2364 ( 10978 PWs) bands (ev): -68.8298 -68.8298 -68.7618 -68.7618 -38.6587 -38.6587 -38.5141 -38.5141 -37.5313 -37.5313 -37.3502 -37.3502 -37.2794 -37.2794 -37.2502 -37.2502 -15.7514 -15.7514 -15.7453 -15.7453 -8.2949 -8.2945 -7.2159 -7.2138 -7.2013 -7.2006 -7.1071 -7.1063 -7.0088 -7.0085 -6.9698 -6.9695 -2.3076 -2.2969 -2.2860 -2.2697 -0.4557 -0.4418 -0.3827 -0.3586 -0.2481 -0.2458 -0.1807 -0.1690 4.8681 4.8694 5.0736 5.0740 5.1331 5.1342 5.3212 5.3225 5.9473 5.9480 6.0286 6.0294 6.1722 6.1722 6.2286 6.2294 6.4364 6.4367 6.8738 6.8753 6.9842 6.9869 7.5371 7.5377 7.6698 7.6709 7.9159 7.9163 8.3522 8.3524 8.3598 8.3602 8.7502 8.7509 8.8531 8.8532 10.2041 10.2044 10.4890 10.4890 10.5230 10.5233 11.2239 11.2239 11.4084 11.4090 11.9487 11.9490 13.3562 13.3565 13.4296 13.4308 13.7655 13.7661 13.9073 13.9078 15.9624 15.9625 16.6725 16.6841 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.4000 0.4619 0.4728 ( 10960 PWs) bands (ev): -68.8082 -68.8082 -68.7819 -68.7819 -38.6014 -38.6014 -38.5466 -38.5466 -37.4593 -37.4593 -37.3515 -37.3515 -37.3284 -37.3284 -37.3013 -37.3013 -15.7431 -15.7431 -15.7408 -15.7408 -7.9684 -7.9682 -7.5423 -7.5423 -7.2206 -7.2194 -7.1928 -7.1926 -6.9922 -6.9922 -6.9807 -6.9805 -2.3065 -2.2926 -2.2812 -2.2777 -0.4685 -0.4631 -0.4091 -0.4019 -0.2202 -0.2152 -0.1897 -0.1832 5.2870 5.2877 5.5132 5.5132 5.5330 5.5336 5.7466 5.7474 5.8265 5.8275 5.9904 5.9933 6.0292 6.0339 6.0530 6.0531 6.0986 6.1002 6.3568 6.3578 6.4270 6.4290 7.1510 7.1515 8.1713 8.1736 8.2675 8.2699 8.3913 8.3919 8.5421 8.5441 8.5801 8.5809 8.7948 8.7950 10.7445 10.7449 10.7942 10.7949 10.8521 10.8523 11.0413 11.0417 11.1629 11.1639 11.4131 11.4136 13.3156 13.3161 13.5086 13.5127 13.6017 13.6050 13.6301 13.6307 16.2246 16.2252 16.5628 16.5654 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 0.9994 0.9994 0.0016 0.0016 0.0000 0.0000 0.0000 0.0000 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 10.9540 ev ! total energy = -730.45795966 Ry Harris-Foulkes estimate = -730.45795967 Ry estimated scf accuracy < 8.9E-09 Ry The total energy is the sum of the following terms: one-electron contribution = -462.05743414 Ry hartree contribution = 277.98525512 Ry xc contribution = -130.90316560 Ry ewald contribution = -415.48259380 Ry smearing contrib. (-TS) = -0.00002125 Ry convergence has been achieved in 16 iterations Writing output data file BaMnO3.save init_run : 5.69s CPU 6.73s WALL ( 1 calls) electrons : 315.91s CPU 334.06s WALL ( 1 calls) Called by init_run: wfcinit : 5.23s CPU 5.75s WALL ( 1 calls) potinit : 0.05s CPU 0.06s WALL ( 1 calls) Called by electrons: c_bands : 276.34s CPU 290.96s WALL ( 16 calls) sum_band : 37.67s CPU 40.32s WALL ( 16 calls) v_of_rho : 0.11s CPU 0.13s WALL ( 17 calls) v_h : 0.00s CPU 0.01s WALL ( 17 calls) v_xc : 0.11s CPU 0.12s WALL ( 17 calls) newd : 1.42s CPU 1.44s WALL ( 17 calls) mix_rho : 0.11s CPU 0.12s WALL ( 16 calls) Called by c_bands: init_us_2 : 0.17s CPU 0.29s WALL ( 891 calls) cegterg : 268.37s CPU 282.78s WALL ( 432 calls) Called by sum_band: sum_band:bec : 1.45s CPU 1.55s WALL ( 432 calls) addusdens : 0.55s CPU 0.56s WALL ( 16 calls) Called by *egterg: h_psi : 175.95s CPU 187.43s WALL ( 1948 calls) s_psi : 7.06s CPU 7.18s WALL ( 1948 calls) g_psi : 0.19s CPU 0.18s WALL ( 1489 calls) cdiaghg : 58.87s CPU 59.58s WALL ( 1921 calls) cegterg:over : 12.01s CPU 13.06s WALL ( 1489 calls) cegterg:upda : 4.14s CPU 4.57s WALL ( 1489 calls) cegterg:last : 1.92s CPU 2.04s WALL ( 432 calls) Called by h_psi: h_psi:vloc : 160.27s CPU 169.90s WALL ( 1948 calls) h_psi:vnl : 15.58s CPU 17.35s WALL ( 1948 calls) add_vuspsi : 7.61s CPU 8.05s WALL ( 1948 calls) General routines calbec : 10.89s CPU 12.68s WALL ( 2380 calls) fft : 0.45s CPU 0.49s WALL ( 511 calls) ffts : 0.08s CPU 0.09s WALL ( 132 calls) fftw : 192.02s CPU 200.88s WALL ( 568020 calls) interpolate : 0.15s CPU 0.17s WALL ( 132 calls) Parallel routines fft_scatter : 187.37s CPU 168.26s WALL ( 568663 calls) PWSCF : 5m35.64s CPU 6m11.40s WALL This run was terminated on: 11:17:32 25Nov2016 =------------------------------------------------------------------------------= JOB DONE. =------------------------------------------------------------------------------=