Program PWSCF v.5.4.0 starts on 28Mar2017 at 17:13:12 This program is part of the open-source Quantum ESPRESSO suite for quantum simulation of materials; please cite "P. Giannozzi et al., J. Phys.:Condens. Matter 21 395502 (2009); URL http://www.quantum-espresso.org", in publications or presentations arising from this work. More details at http://www.quantum-espresso.org/quote Parallel version (MPI & OpenMP), running on 144 processor cores Number of MPI processes: 72 Threads/MPI process: 2 R & G space division: proc/nbgrp/npool/nimage = 72 Waiting for input... Reading input from standard input Current dimensions of program PWSCF are: Max number of different atomic species (ntypx) = 10 Max number of k-points (npk) = 40000 Max angular momentum in pseudopotentials (lmaxx) = 3 file Y.rel-pbe-spn-rrkjus_psl.1.0.0.UPF: wavefunction(s) 4S 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: 6* 6 procs) Parallelization info -------------------- sticks: dense smooth PW G-vecs: dense smooth PW Min 14 14 4 1186 1164 170 Max 15 15 5 1209 1191 182 Sum 1045 1039 295 86139 84669 12671 bravais-lattice index = 14 lattice parameter (alat) = 6.8599 a.u. unit-cell volume = 874.3725 (a.u.)^3 number of atoms/cell = 10 number of atomic types = 3 number of electrons = 88.00 number of Kohn-Sham states= 106 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)= 6.859913 celldm(2)= 1.000000 celldm(3)= 3.127591 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 3.127591 ) 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 0.319735 ) PseudoPot. # 1 for O read from file: /users/gautes/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 PseudoPot. # 2 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 PseudoPot. # 3 for Y read from file: /users/gautes/Pseudo/Y.rel-pbe-spn-rrkjus_psl.1.0.0.UPF MD5 check sum: 25a826a599bbcba7ebf619f9598d90b1 Pseudo is Ultrasoft + core correction, Zval = 11.0 Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9656 Using radial grid of 1223 points, 10 beta functions with: l(1) = 0 l(2) = 0 l(3) = 1 l(4) = 1 l(5) = 1 l(6) = 1 l(7) = 2 l(8) = 2 l(9) = 2 l(10) = 2 Q(r) pseudized with 0 coefficients atomic species valence mass pseudopotential O 6.00 15.99940 O( 1.00) Mn 15.00 54.93800 Mn( 1.00) Y 11.00 88.90590 Y( 1.00) 12 Sym. Ops., with inversion, found (note: 12 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 ) isym = 7 inversion cryst. s( 7) = ( -1 0 0 ) ( 0 -1 0 ) ( 0 0 -1 ) cart. s( 7) = ( -1.0000000 -0.0000000 0.0000000 ) ( 0.0000000 -1.0000000 0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) isym = 8 inv. 180 deg rotation - cart. axis [1,0,0] cryst. s( 8) = ( -1 0 0 ) ( 1 1 0 ) ( 0 0 1 ) cart. s( 8) = ( -1.0000000 -0.0000000 0.0000000 ) ( 0.0000000 1.0000000 -0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) isym = 9 inv. 120 deg rotation - cryst. axis [0,0,1] cryst. s( 9) = ( 0 -1 0 ) ( 1 1 0 ) ( 0 0 -1 ) cart. s( 9) = ( 0.5000000 0.8660254 -0.0000000 ) ( -0.8660254 0.5000000 -0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) isym = 10 inv. 120 deg rotation - cryst. axis [0,0,-1] cryst. s(10) = ( 1 1 0 ) ( -1 0 0 ) ( 0 0 -1 ) cart. s(10) = ( 0.5000000 -0.8660254 0.0000000 ) ( 0.8660254 0.5000000 -0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) isym = 11 inv. 180 deg rotation - cryst. axis [0,1,0] cryst. s(11) = ( 1 1 0 ) ( 0 -1 0 ) ( 0 0 1 ) cart. s(11) = ( 0.5000000 0.8660254 -0.0000000 ) ( 0.8660254 -0.5000000 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) isym = 12 inv. 180 deg rotation - cryst. axis [1,1,0] cryst. s(12) = ( 0 -1 0 ) ( -1 0 0 ) ( 0 0 1 ) cart. s(12) = ( 0.5000000 -0.8660254 0.0000000 ) ( -0.8660254 -0.5000000 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) double point group D_3d (-3m) there are 12 classes and 6 irreducible representations the character table: E -E 2C3 -2C3 3C2' -3C2' i -i 2S6 -2S6 3s_v -3s_v G_4+ 2.00 -2.00 1.00 -1.00 0.00 0.00 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 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 1.00 -1.00 -1.00 1.00 0.00 0.00 G_4- 2.00 -2.00 1.00 -1.00 0.00 0.00 -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 -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 -1.00 1.00 1.00 -1.00 0.00 0.00 imaginary part E -E 2C3 -2C3 3C2' -3C2' i -i 2S6 -2S6 3s_v -3s_v G_4+ 0.00 0.00 0.00 0.00 0.00 0.00 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 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 0.00 0.00 0.00 0.00 -1.00 1.00 G_4- 0.00 0.00 0.00 0.00 0.00 0.00 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 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 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] i 7 inversion -i -7 inversion E 2S6 9 10 inv. 120 deg rotation - cryst. axis [0,0,1] -2S6 -9 -10 inv. 120 deg rotation - cryst. axis [0,0,1] E 3s_v 8 11 -12 inv. 180 deg rotation - cart. axis [1,0,0] 3s_v 12 -11 -8 inv. 180 deg rotation - cryst. axis [1,1,0] Cartesian axes number of k points= 20 Fermi-Dirac smearing, width (Ry)= 0.0010 cart. coord. in units 2pi/alat k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0068027 k( 2) = ( 0.0000000 0.0000000 0.1065783), wk = 0.0136054 k( 3) = ( 0.0000000 0.1649572 -0.0000000), wk = 0.0408163 k( 4) = ( 0.0000000 0.1649572 0.1065783), wk = 0.0408163 k( 5) = ( 0.0000000 0.3299144 -0.0000000), wk = 0.0408163 k( 6) = ( 0.0000000 0.3299144 0.1065783), wk = 0.0408163 k( 7) = ( 0.0000000 0.4948717 -0.0000000), wk = 0.0408163 k( 8) = ( 0.0000000 0.4948717 0.1065783), wk = 0.0408163 k( 9) = ( 0.1428571 0.2474358 -0.0000000), wk = 0.0408163 k( 10) = ( 0.1428571 0.2474358 0.1065783), wk = 0.0816327 k( 11) = ( 0.1428571 0.4123930 -0.0000000), wk = 0.0816327 k( 12) = ( 0.1428571 0.4123930 0.1065783), wk = 0.0816327 k( 13) = ( 0.1428571 0.5773503 -0.0000000), wk = 0.0408163 k( 14) = ( 0.1428571 0.5773503 0.1065783), wk = 0.0816327 k( 15) = ( 0.2857143 0.4948717 -0.0000000), wk = 0.0408163 k( 16) = ( 0.2857143 0.4948717 0.1065783), wk = 0.0816327 k( 17) = ( 0.0000000 0.1649572 -0.1065783), wk = 0.0408163 k( 18) = ( 0.0000000 0.3299144 -0.1065783), wk = 0.0408163 k( 19) = ( 0.0000000 0.4948717 -0.1065783), wk = 0.0408163 k( 20) = ( -0.1428571 0.4123930 -0.1065783), wk = 0.0816327 cryst. coord. k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0068027 k( 2) = ( 0.0000000 0.0000000 0.3333333), wk = 0.0136054 k( 3) = ( 0.0000000 0.1428571 -0.0000000), wk = 0.0408163 k( 4) = ( 0.0000000 0.1428571 0.3333333), wk = 0.0408163 k( 5) = ( 0.0000000 0.2857143 -0.0000000), wk = 0.0408163 k( 6) = ( 0.0000000 0.2857143 0.3333333), wk = 0.0408163 k( 7) = ( 0.0000000 0.4285714 -0.0000000), wk = 0.0408163 k( 8) = ( 0.0000000 0.4285714 0.3333333), wk = 0.0408163 k( 9) = ( 0.1428571 0.1428571 -0.0000000), wk = 0.0408163 k( 10) = ( 0.1428571 0.1428571 0.3333333), wk = 0.0816327 k( 11) = ( 0.1428571 0.2857143 -0.0000000), wk = 0.0816327 k( 12) = ( 0.1428571 0.2857143 0.3333333), wk = 0.0816327 k( 13) = ( 0.1428571 0.4285714 -0.0000000), wk = 0.0408163 k( 14) = ( 0.1428571 0.4285714 0.3333333), wk = 0.0816327 k( 15) = ( 0.2857143 0.2857143 -0.0000000), wk = 0.0408163 k( 16) = ( 0.2857143 0.2857143 0.3333333), wk = 0.0816327 k( 17) = ( 0.0000000 0.1428571 -0.3333333), wk = 0.0408163 k( 18) = ( 0.0000000 0.2857143 -0.3333333), wk = 0.0408163 k( 19) = ( 0.0000000 0.4285714 -0.3333333), wk = 0.0408163 k( 20) = ( -0.1428571 0.4285714 -0.3333333), wk = 0.0816327 Dense grid: 86139 G-vectors FFT dimensions: ( 40, 40, 125) Smooth grid: 84669 G-vectors FFT dimensions: ( 40, 40, 125) Largest allocated arrays est. size (Mb) dimensions Kohn-Sham Wavefunctions 0.46 Mb ( 286, 106) NL pseudopotentials 0.48 Mb ( 143, 220) Each V/rho on FFT grid 0.05 Mb ( 3200) Each G-vector array 0.01 Mb ( 1205) G-vector shells 0.00 Mb ( 610) Largest temporary arrays est. size (Mb) dimensions Auxiliary wavefunctions 1.85 Mb ( 286, 424) Each subspace H/S matrix 0.07 Mb ( 70, 70) Each matrix 0.71 Mb ( 220, 2, 106) Arrays for rho mixing 0.39 Mb ( 3200, 8) Check: negative/imaginary core charge= -0.000004 0.000000 Initial potential from superposition of free atoms starting charge 87.99081, renormalised to 88.00000 Starting wfc are 140 randomized atomic wfcs total cpu time spent up to now is 8.3 secs per-process dynamical memory: 9.0 Mb Self-consistent Calculation iteration # 1 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.00E-02, avg # of iterations = 2.8 total cpu time spent up to now is 17.7 secs total energy = -768.80541627 Ry Harris-Foulkes estimate = -772.98329733 Ry estimated scf accuracy < 5.17080933 Ry iteration # 2 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 5.88E-03, avg # of iterations = 4.0 total cpu time spent up to now is 30.9 secs total energy = -764.67729086 Ry Harris-Foulkes estimate = -781.56744280 Ry estimated scf accuracy < 65.82003154 Ry iteration # 3 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 5.88E-03, avg # of iterations = 4.6 total cpu time spent up to now is 43.7 secs total energy = -770.72610497 Ry Harris-Foulkes estimate = -772.62740985 Ry estimated scf accuracy < 11.03320804 Ry iteration # 4 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 5.88E-03, avg # of iterations = 2.1 total cpu time spent up to now is 51.9 secs total energy = -771.83610342 Ry Harris-Foulkes estimate = -771.85914084 Ry estimated scf accuracy < 0.32248650 Ry iteration # 5 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.66E-04, avg # of iterations = 5.7 total cpu time spent up to now is 66.0 secs total energy = -771.93970318 Ry Harris-Foulkes estimate = -771.98585084 Ry estimated scf accuracy < 0.18969728 Ry iteration # 6 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.16E-04, avg # of iterations = 1.1 total cpu time spent up to now is 73.6 secs total energy = -771.93324582 Ry Harris-Foulkes estimate = -771.95721507 Ry estimated scf accuracy < 0.11132581 Ry iteration # 7 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.27E-04, avg # of iterations = 3.5 total cpu time spent up to now is 83.8 secs total energy = -771.96992960 Ry Harris-Foulkes estimate = -771.96401894 Ry estimated scf accuracy < 0.11486248 Ry iteration # 8 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.27E-04, avg # of iterations = 3.0 total cpu time spent up to now is 93.1 secs total energy = -771.96748848 Ry Harris-Foulkes estimate = -771.97392649 Ry estimated scf accuracy < 0.13981167 Ry iteration # 9 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.27E-04, avg # of iterations = 1.0 total cpu time spent up to now is 100.6 secs total energy = -771.97111155 Ry Harris-Foulkes estimate = -771.96931516 Ry estimated scf accuracy < 0.11211748 Ry iteration # 10 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.27E-04, avg # of iterations = 1.0 total cpu time spent up to now is 109.1 secs total energy = -771.96538421 Ry Harris-Foulkes estimate = -771.97169608 Ry estimated scf accuracy < 0.12149490 Ry iteration # 11 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.27E-04, avg # of iterations = 1.0 total cpu time spent up to now is 116.6 secs total energy = -771.96066118 Ry Harris-Foulkes estimate = -771.96593913 Ry estimated scf accuracy < 0.10261025 Ry iteration # 12 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.17E-04, avg # of iterations = 1.0 total cpu time spent up to now is 124.2 secs total energy = -771.95021686 Ry Harris-Foulkes estimate = -771.96138095 Ry estimated scf accuracy < 0.08070940 Ry iteration # 13 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 9.17E-05, avg # of iterations = 1.0 total cpu time spent up to now is 131.5 secs total energy = -771.93218550 Ry Harris-Foulkes estimate = -771.95179790 Ry estimated scf accuracy < 0.04558769 Ry iteration # 14 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 5.18E-05, avg # of iterations = 4.5 total cpu time spent up to now is 142.9 secs total energy = -771.94129951 Ry Harris-Foulkes estimate = -771.94205012 Ry estimated scf accuracy < 0.00179531 Ry iteration # 15 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.04E-06, avg # of iterations = 6.7 total cpu time spent up to now is 158.5 secs total energy = -771.94176998 Ry Harris-Foulkes estimate = -771.94225555 Ry estimated scf accuracy < 0.00155199 Ry iteration # 16 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.76E-06, avg # of iterations = 1.9 total cpu time spent up to now is 166.5 secs total energy = -771.94187677 Ry Harris-Foulkes estimate = -771.94190414 Ry estimated scf accuracy < 0.00024522 Ry iteration # 17 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.79E-07, avg # of iterations = 4.5 total cpu time spent up to now is 177.7 secs total energy = -771.94192806 Ry Harris-Foulkes estimate = -771.94196630 Ry estimated scf accuracy < 0.00017561 Ry iteration # 18 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.00E-07, avg # of iterations = 1.2 total cpu time spent up to now is 185.5 secs total energy = -771.94189072 Ry Harris-Foulkes estimate = -771.94193294 Ry estimated scf accuracy < 0.00008825 Ry iteration # 19 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.00E-07, avg # of iterations = 4.8 total cpu time spent up to now is 197.8 secs total energy = -771.94191139 Ry Harris-Foulkes estimate = -771.94192361 Ry estimated scf accuracy < 0.00004113 Ry iteration # 20 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 4.67E-08, avg # of iterations = 1.1 total cpu time spent up to now is 205.4 secs total energy = -771.94191131 Ry Harris-Foulkes estimate = -771.94191364 Ry estimated scf accuracy < 0.00000878 Ry iteration # 21 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 9.98E-09, avg # of iterations = 4.0 total cpu time spent up to now is 216.7 secs total energy = -771.94191518 Ry Harris-Foulkes estimate = -771.94191532 Ry estimated scf accuracy < 0.00000082 Ry iteration # 22 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 9.34E-10, avg # of iterations = 2.0 total cpu time spent up to now is 224.9 secs total energy = -771.94191513 Ry Harris-Foulkes estimate = -771.94191526 Ry estimated scf accuracy < 0.00000052 Ry iteration # 23 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 5.86E-10, avg # of iterations = 1.3 total cpu time spent up to now is 232.6 secs total energy = -771.94191511 Ry Harris-Foulkes estimate = -771.94191516 Ry estimated scf accuracy < 0.00000015 Ry iteration # 24 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.74E-10, avg # of iterations = 3.2 total cpu time spent up to now is 243.2 secs End of self-consistent calculation k = 0.0000 0.0000 0.0000 ( 10525 PWs) bands (ev): -68.6159 -68.6159 -68.6137 -68.6137 -38.4029 -38.4029 -38.4029 -38.4029 -37.2666 -37.2666 -37.2666 -37.2666 -37.0614 -37.0614 -37.0613 -37.0613 -31.5342 -31.5342 -31.5338 -31.5338 -12.5825 -12.5825 -12.5570 -12.5570 -11.3212 -11.3212 -11.2777 -11.2777 -10.8939 -10.8939 -10.8937 -10.8937 -8.5814 -8.5814 -8.0214 -8.0214 -7.9425 -7.9425 -7.6124 -7.6124 -7.1189 -7.1189 -6.9392 -6.9392 4.2063 4.2063 4.9980 4.9980 5.3297 5.3297 5.3365 5.3365 5.3393 5.3393 5.3487 5.3487 5.5351 5.5351 5.5923 5.5923 5.5980 5.5980 5.9437 5.9437 5.9449 5.9449 6.1340 6.1340 6.8904 6.8904 6.9360 6.9360 7.3861 7.3861 7.6376 7.6376 7.6860 7.6860 8.2480 8.2480 10.2743 10.2743 10.3141 10.3141 10.8701 10.8701 10.9337 10.9337 10.9579 10.9579 11.0079 11.0079 12.0657 12.0657 12.1030 12.1030 12.1268 12.1268 12.1629 12.1629 14.0613 14.0613 14.3956 14.3957 14.4037 14.4037 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 0.1066 ( 10561 PWs) bands (ev): -68.6174 -68.6174 -68.6156 -68.6156 -38.4029 -38.4029 -38.4029 -38.4029 -37.2667 -37.2667 -37.2666 -37.2666 -37.0614 -37.0614 -37.0614 -37.0614 -31.5341 -31.5341 -31.5338 -31.5338 -12.5761 -12.5761 -12.5633 -12.5633 -11.3109 -11.3109 -11.2892 -11.2892 -10.8939 -10.8939 -10.8937 -10.8937 -8.4937 -8.4937 -8.2667 -8.2667 -7.7503 -7.7503 -7.6395 -7.6395 -7.0780 -7.0780 -6.9870 -6.9870 4.3480 4.3480 4.7113 4.7113 5.3319 5.3319 5.3358 5.3358 5.3422 5.3422 5.3473 5.3473 5.6548 5.6548 5.6602 5.6602 5.7515 5.7515 5.8224 5.8224 5.8263 5.8263 6.0193 6.0193 7.0945 7.0945 7.1388 7.1388 7.4569 7.4569 7.5031 7.5031 7.6114 7.6114 8.0388 8.0388 10.4345 10.4345 10.4785 10.4785 10.7320 10.7320 10.7855 10.7855 10.9647 10.9647 10.9975 10.9975 12.0709 12.0709 12.0877 12.0877 12.1315 12.1315 12.1478 12.1478 14.3572 14.3572 14.4218 14.4218 14.4282 14.4283 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 0.4384 0.4384 0.0152 0.0152 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 0.1650-0.0000 ( 10551 PWs) bands (ev): -68.6163 -68.6163 -68.6150 -68.6150 -38.4035 -38.4035 -38.4035 -38.4035 -37.2672 -37.2672 -37.2672 -37.2672 -37.0629 -37.0629 -37.0628 -37.0628 -31.5243 -31.5243 -31.5239 -31.5239 -12.6059 -12.6059 -12.5877 -12.5877 -11.3780 -11.3780 -11.3422 -11.3422 -11.0255 -11.0255 -11.0232 -11.0232 -8.3537 -8.3537 -7.9176 -7.9176 -7.7415 -7.7415 -7.5287 -7.5287 -7.2385 -7.2385 -7.0612 -7.0612 4.2944 4.2944 5.1285 5.1285 5.1347 5.1347 5.1852 5.1852 5.3866 5.3866 5.3964 5.3964 5.4623 5.4623 5.5186 5.5186 5.6668 5.6668 6.1294 6.1294 6.1495 6.1495 6.3341 6.3341 6.6443 6.6443 6.8202 6.8202 7.3081 7.3081 7.5981 7.5981 7.9036 7.9036 8.0043 8.0043 10.3191 10.3191 10.4848 10.4848 10.8129 10.8129 10.8731 10.8731 11.1201 11.1201 11.1454 11.1454 11.8659 11.8659 11.8869 11.8869 12.0076 12.0076 12.0231 12.0231 14.2033 14.2033 14.3785 14.3785 14.4925 14.4925 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 0.0020 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 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.1650 0.1066 ( 10572 PWs) bands (ev): -68.6170 -68.6170 -68.6162 -68.6162 -38.4035 -38.4035 -38.4035 -38.4035 -37.2672 -37.2672 -37.2672 -37.2672 -37.0629 -37.0629 -37.0628 -37.0628 -31.5242 -31.5242 -31.5240 -31.5240 -12.6013 -12.6013 -12.5922 -12.5922 -11.3694 -11.3694 -11.3515 -11.3515 -11.0250 -11.0250 -11.0238 -11.0238 -8.2795 -8.2795 -8.0894 -8.0894 -7.6214 -7.6214 -7.5451 -7.5451 -7.1981 -7.1981 -7.1074 -7.1074 4.4267 4.4267 4.7760 4.7760 5.1695 5.1695 5.2238 5.2238 5.4053 5.4053 5.4353 5.4353 5.4615 5.4615 5.5066 5.5066 5.7632 5.7632 5.9824 5.9824 6.3795 6.3795 6.4395 6.4395 6.5535 6.5535 6.9726 6.9726 7.0549 7.0549 7.4236 7.4236 8.0055 8.0055 8.0716 8.0716 10.4604 10.4604 10.5437 10.5437 10.6948 10.6948 10.7465 10.7465 11.1263 11.1263 11.1441 11.1441 11.8736 11.8736 11.8818 11.8818 12.0101 12.0101 12.0228 12.0228 14.2375 14.2375 14.3377 14.3377 14.7275 14.7276 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 0.9236 0.9236 0.2120 0.2120 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 0.3299-0.0000 ( 10577 PWs) bands (ev): -68.6169 -68.6169 -68.6152 -68.6152 -38.4048 -38.4048 -38.4048 -38.4048 -37.2685 -37.2685 -37.2685 -37.2685 -37.0662 -37.0662 -37.0661 -37.0661 -31.5019 -31.5019 -31.5016 -31.5016 -12.7120 -12.7120 -12.7061 -12.7061 -11.5330 -11.5330 -11.5192 -11.5192 -11.1180 -11.1180 -11.1040 -11.1040 -8.0597 -8.0597 -7.8381 -7.8381 -7.5451 -7.5451 -7.5180 -7.5180 -7.2161 -7.2161 -7.0541 -7.0541 4.4000 4.4000 4.9274 4.9274 5.0245 5.0245 5.2643 5.2643 5.2680 5.2680 5.4290 5.4290 5.5395 5.5395 5.6644 5.6644 5.7188 5.7188 5.8350 5.8350 6.6225 6.6225 6.6396 6.6396 6.7440 6.7440 6.8708 6.8708 7.1670 7.1670 7.5086 7.5086 7.6581 7.6581 8.1915 8.1915 10.4114 10.4114 10.6944 10.6944 10.7115 10.7115 10.7509 10.7509 10.7825 10.7825 10.8445 10.8445 11.3257 11.3257 11.3500 11.3500 12.2649 12.2649 12.4113 12.4113 14.0292 14.0292 14.3585 14.3585 15.0487 15.0487 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 0.9254 0.9254 0.7801 0.7801 0.1630 0.1630 0.0188 0.0188 0.0002 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 k = 0.0000 0.3299 0.1066 ( 10560 PWs) bands (ev): -68.6158 -68.6158 -68.6147 -68.6147 -38.4048 -38.4048 -38.4048 -38.4048 -37.2685 -37.2685 -37.2685 -37.2685 -37.0661 -37.0661 -37.0661 -37.0661 -31.5019 -31.5019 -31.5017 -31.5017 -12.7105 -12.7105 -12.7075 -12.7075 -11.5296 -11.5296 -11.5226 -11.5226 -11.1147 -11.1147 -11.1077 -11.1077 -8.0111 -8.0111 -7.9019 -7.9019 -7.5411 -7.5411 -7.5224 -7.5224 -7.1668 -7.1668 -7.0874 -7.0874 4.4747 4.4747 4.6827 4.6827 5.1869 5.1869 5.2432 5.2432 5.3153 5.3153 5.4169 5.4169 5.5631 5.5631 5.6336 5.6336 5.8337 5.8337 5.9921 5.9921 6.2731 6.2731 6.3392 6.3392 6.9798 6.9798 7.0281 7.0281 7.1808 7.1808 7.3662 7.3662 7.8568 7.8568 8.1178 8.1178 10.5117 10.5117 10.6716 10.6716 10.6904 10.6904 10.7102 10.7102 10.7710 10.7710 10.8121 10.8121 11.3380 11.3380 11.3493 11.3493 12.3178 12.3178 12.3892 12.3892 14.1098 14.1098 14.2779 14.2779 15.2090 15.2090 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 0.9852 0.9852 0.9436 0.9436 0.7955 0.7955 0.0427 0.0427 0.0022 0.0022 0.0000 0.0000 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 0.4949-0.0000 ( 10603 PWs) bands (ev): -68.6178 -68.6178 -68.6157 -68.6157 -38.4059 -38.4059 -38.4059 -38.4059 -37.2696 -37.2696 -37.2696 -37.2696 -37.0688 -37.0688 -37.0687 -37.0687 -31.4839 -31.4839 -31.4837 -31.4837 -12.8497 -12.8497 -12.8396 -12.8396 -11.6246 -11.6246 -11.6151 -11.6151 -11.1025 -11.1025 -11.0864 -11.0864 -8.0982 -8.0982 -7.7302 -7.7302 -7.7037 -7.7037 -7.6386 -7.6386 -6.9944 -6.9944 -6.7174 -6.7174 4.2705 4.2705 4.6195 4.6195 5.0187 5.0187 5.2662 5.2662 5.3381 5.3381 5.3944 5.3944 5.6545 5.6545 5.8917 5.8917 5.9713 5.9713 5.9822 5.9822 6.4462 6.4462 6.5341 6.5341 6.9189 6.9189 7.0489 7.0489 7.2127 7.2127 7.5075 7.5075 8.0238 8.0238 8.0677 8.0677 10.1186 10.1186 10.1237 10.1237 10.5233 10.5233 10.7034 10.7034 10.7784 10.7784 10.8689 10.8689 10.8814 10.8814 11.0226 11.0226 12.4563 12.4563 12.9165 12.9165 14.0219 14.0219 14.3647 14.3647 14.8277 14.8277 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 0.8654 0.8654 0.0251 0.0251 0.0000 0.0000 0.0000 0.0000 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 0.4949 0.1066 ( 10578 PWs) bands (ev): -68.6164 -68.6164 -68.6149 -68.6149 -38.4059 -38.4059 -38.4058 -38.4058 -37.2696 -37.2696 -37.2695 -37.2695 -37.0688 -37.0688 -37.0687 -37.0687 -31.4839 -31.4839 -31.4837 -31.4837 -12.8472 -12.8472 -12.8421 -12.8421 -11.6223 -11.6223 -11.6175 -11.6175 -11.0986 -11.0986 -11.0906 -11.0906 -8.0332 -8.0332 -7.8726 -7.8726 -7.6553 -7.6553 -7.6334 -7.6334 -6.9117 -6.9117 -6.7759 -6.7759 4.3342 4.3342 4.4955 4.4955 5.1397 5.1397 5.2456 5.2456 5.3451 5.3451 5.4315 5.4315 5.6846 5.6846 5.7745 5.7745 5.9864 5.9864 6.1431 6.1431 6.1573 6.1573 6.3854 6.3854 7.1824 7.1824 7.2008 7.2008 7.2694 7.2694 7.4175 7.4175 7.9649 7.9649 8.0008 8.0008 10.1209 10.1209 10.1262 10.1262 10.5753 10.5753 10.6607 10.6607 10.8266 10.8266 10.8712 10.8712 10.8848 10.8848 10.9534 10.9534 12.5953 12.5953 12.8193 12.8193 14.1175 14.1175 14.2901 14.2901 15.0333 15.0333 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 0.9933 0.9933 0.0007 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 k = 0.1429 0.2474-0.0000 ( 10562 PWs) bands (ev): -68.6165 -68.6165 -68.6148 -68.6148 -38.4046 -38.4046 -38.4043 -38.4043 -37.2683 -37.2683 -37.2680 -37.2680 -37.0656 -37.0656 -37.0648 -37.0648 -31.5082 -31.5082 -31.5078 -31.5078 -12.6691 -12.6691 -12.6616 -12.6616 -11.4815 -11.4815 -11.4629 -11.4629 -11.1351 -11.1351 -11.1254 -11.1254 -8.0808 -8.0808 -7.8696 -7.8696 -7.4318 -7.4318 -7.3927 -7.3927 -7.3533 -7.3533 -7.2299 -7.2299 4.4476 4.4476 4.8983 4.8983 5.0792 5.0792 5.2981 5.2981 5.3805 5.3805 5.3876 5.3876 5.5879 5.5879 5.5946 5.5946 5.6540 5.6540 5.7721 5.7721 6.4522 6.4522 6.5815 6.5815 6.7477 6.7477 6.9231 6.9231 7.1687 7.1687 7.4808 7.4808 7.6761 7.6761 8.1703 8.1703 10.3865 10.3865 10.6992 10.6992 10.7551 10.7551 10.8097 10.8097 10.9067 10.9067 10.9278 10.9278 11.4098 11.4098 11.4485 11.4485 12.2166 12.2166 12.3034 12.3034 14.1251 14.1251 14.4397 14.4397 14.9339 14.9339 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 0.8969 0.8969 0.1252 0.1252 0.0026 0.0026 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 = 0.1429 0.2474 0.1066 ( 10559 PWs) bands (ev): -68.6161 -68.6161 -68.6149 -68.6149 -38.4046 -38.4046 -38.4043 -38.4043 -37.2683 -37.2683 -37.2679 -37.2679 -37.0656 -37.0656 -37.0648 -37.0648 -31.5081 -31.5081 -31.5079 -31.5079 -12.6674 -12.6674 -12.6632 -12.6632 -11.4774 -11.4774 -11.4669 -11.4669 -11.1330 -11.1330 -11.1281 -11.1281 -8.0346 -8.0346 -7.9304 -7.9304 -7.4243 -7.4243 -7.3976 -7.3976 -7.3187 -7.3187 -7.2524 -7.2524 4.5291 4.5291 4.7382 4.7382 5.1456 5.1456 5.2855 5.2855 5.3114 5.3114 5.3755 5.3755 5.5630 5.5630 5.5822 5.5822 5.8199 5.8199 6.0271 6.0271 6.1352 6.1352 6.5348 6.5348 6.8544 6.8544 6.9323 6.9323 7.0941 7.0941 7.3241 7.3241 7.9271 7.9271 8.1354 8.1354 10.4877 10.4877 10.6520 10.6520 10.7141 10.7141 10.7433 10.7433 10.9147 10.9147 10.9351 10.9351 11.4139 11.4139 11.4497 11.4497 12.2478 12.2478 12.2909 12.2909 14.1953 14.1953 14.3545 14.3545 15.0048 15.0048 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 0.9965 0.9965 0.7454 0.7454 0.2544 0.2544 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 = 0.1429 0.4124-0.0000 ( 10552 PWs) bands (ev): -68.6155 -68.6155 -68.6137 -68.6137 -38.4060 -38.4060 -38.4052 -38.4052 -37.2697 -37.2697 -37.2689 -37.2689 -37.0690 -37.0690 -37.0673 -37.0673 -31.4879 -31.4879 -31.4877 -31.4877 -12.7867 -12.7867 -12.7810 -12.7810 -11.5988 -11.5988 -11.5878 -11.5878 -11.1896 -11.1896 -11.1727 -11.1727 -7.9215 -7.9215 -7.7660 -7.7660 -7.5832 -7.5832 -7.4887 -7.4887 -7.1686 -7.1686 -6.9458 -6.9458 4.5125 4.5125 4.8820 4.8820 4.8922 4.8922 5.2038 5.2038 5.2488 5.2488 5.4272 5.4272 5.6619 5.6619 5.7950 5.7950 5.8513 5.8513 5.9974 5.9974 6.3287 6.3287 6.5249 6.5249 6.9505 6.9505 7.0223 7.0223 7.1718 7.1718 7.4169 7.4169 7.9758 7.9758 8.1071 8.1071 10.2184 10.2184 10.2724 10.2724 10.4838 10.4838 10.6777 10.6777 10.8051 10.8051 10.8933 10.8933 10.9555 10.9555 11.0067 11.0067 12.5698 12.5698 12.7524 12.7524 14.1984 14.1984 14.5464 14.5464 14.8677 14.8677 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 0.9769 0.9769 0.0036 0.0036 0.0000 0.0000 0.0000 0.0000 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 = 0.1429 0.4124 0.1066 ( 10579 PWs) bands (ev): -68.6160 -68.6160 -68.6157 -68.6157 -38.4060 -38.4060 -38.4052 -38.4052 -37.2697 -37.2697 -37.2689 -37.2689 -37.0690 -37.0690 -37.0673 -37.0673 -31.4879 -31.4879 -31.4877 -31.4877 -12.7862 -12.7862 -12.7815 -12.7815 -11.5986 -11.5986 -11.5881 -11.5881 -11.1856 -11.1856 -11.1770 -11.1770 -7.8819 -7.8819 -7.7991 -7.7991 -7.5776 -7.5776 -7.5335 -7.5335 -7.0950 -7.0950 -6.9866 -6.9866 4.5456 4.5456 4.6662 4.6662 5.1262 5.1262 5.1987 5.1987 5.3325 5.3325 5.4502 5.4502 5.6527 5.6527 5.6862 5.6862 5.9117 5.9117 6.0251 6.0251 6.1207 6.1207 6.3685 6.3685 7.0194 7.0194 7.2301 7.2301 7.2997 7.2997 7.3413 7.3413 7.9491 7.9491 8.0399 8.0399 10.2153 10.2153 10.2683 10.2683 10.5212 10.5212 10.6223 10.6223 10.8281 10.8281 10.8925 10.8925 10.9354 10.9354 10.9572 10.9572 12.6379 12.6379 12.7296 12.7296 14.2813 14.2813 14.4622 14.4622 15.0557 15.0557 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 0.9996 0.9996 0.0007 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 k = 0.1429 0.5774-0.0000 ( 10580 PWs) bands (ev): -68.6165 -68.6165 -68.6147 -68.6147 -38.4066 -38.4066 -38.4057 -38.4057 -37.2703 -37.2703 -37.2693 -37.2693 -37.0706 -37.0706 -37.0684 -37.0684 -31.4789 -31.4789 -31.4787 -31.4787 -12.8498 -12.8498 -12.8409 -12.8409 -11.6470 -11.6470 -11.6353 -11.6353 -11.1907 -11.1907 -11.1755 -11.1755 -7.9503 -7.9503 -7.6559 -7.6559 -7.6495 -7.6495 -7.5871 -7.5871 -7.0705 -7.0705 -6.7757 -6.7757 4.4246 4.4246 4.6602 4.6602 5.0500 5.0500 5.2310 5.2310 5.4216 5.4216 5.4411 5.4411 5.7027 5.7027 5.8616 5.8616 5.8763 5.8763 5.9307 5.9307 6.3734 6.3734 6.5005 6.5005 6.8287 6.8287 7.1743 7.1743 7.3520 7.3520 7.4289 7.4289 7.9402 7.9402 8.2042 8.2042 9.8693 9.8693 9.9249 9.9249 10.5402 10.5402 10.6107 10.6107 10.6794 10.6794 10.7280 10.7280 10.8376 10.8376 11.0898 11.0898 12.6110 12.6110 13.0242 13.0242 14.2412 14.2412 14.5627 14.5627 14.6754 14.6754 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 0.9998 0.9998 0.9739 0.9739 0.5131 0.5131 0.0003 0.0003 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 = 0.1429 0.5774 0.1066 ( 10558 PWs) bands (ev): -68.6150 -68.6150 -68.6142 -68.6142 -38.4066 -38.4066 -38.4057 -38.4057 -37.2703 -37.2703 -37.2693 -37.2693 -37.0705 -37.0705 -37.0684 -37.0684 -31.4789 -31.4789 -31.4787 -31.4787 -12.8485 -12.8485 -12.8423 -12.8423 -11.6469 -11.6469 -11.6355 -11.6355 -11.1870 -11.1870 -11.1794 -11.1794 -7.8925 -7.8925 -7.7489 -7.7489 -7.6349 -7.6349 -7.6024 -7.6024 -6.9770 -6.9770 -6.8333 -6.8333 4.4771 4.4771 4.5949 4.5949 5.1447 5.1447 5.2677 5.2677 5.3051 5.3051 5.4165 5.4165 5.7150 5.7150 5.7540 5.7540 5.9993 5.9993 6.0183 6.0183 6.2585 6.2585 6.3595 6.3595 7.0364 7.0364 7.2174 7.2174 7.3476 7.3476 7.4044 7.4044 7.9708 7.9708 8.1082 8.1082 9.8700 9.8700 9.9254 9.9254 10.5553 10.5553 10.5946 10.5946 10.6804 10.6804 10.7321 10.7321 10.8992 10.8992 11.0256 11.0256 12.7293 12.7293 12.9319 12.9319 14.3339 14.3339 14.4942 14.4942 14.9097 14.9097 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 0.9999 0.9999 0.9720 0.9720 0.4367 0.4367 0.0000 0.0000 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 = 0.2857 0.4949-0.0000 ( 10574 PWs) bands (ev): -68.6159 -68.6159 -68.6148 -68.6148 -38.4070 -38.4070 -38.4056 -38.4056 -37.2706 -37.2706 -37.2692 -37.2692 -37.0714 -37.0714 -37.0682 -37.0682 -31.4767 -31.4767 -31.4764 -31.4764 -12.8188 -12.8188 -12.8132 -12.8132 -11.6708 -11.6708 -11.6514 -11.6514 -11.2837 -11.2837 -11.2650 -11.2650 -7.7240 -7.7240 -7.6708 -7.6708 -7.5694 -7.5694 -7.3113 -7.3113 -7.2732 -7.2732 -6.9950 -6.9950 4.7857 4.7857 4.8289 4.8289 4.9115 4.9115 5.2194 5.2194 5.4349 5.4349 5.4897 5.4897 5.7189 5.7189 5.7278 5.7278 5.7493 5.7493 5.8607 5.8607 6.2837 6.2837 6.5446 6.5446 6.7689 6.7689 7.2325 7.2325 7.3598 7.3598 7.4481 7.4481 7.8147 7.8147 8.3272 8.3272 9.7136 9.7136 9.7881 9.7881 10.5124 10.5124 10.5477 10.5477 10.6159 10.6159 10.6538 10.6538 10.8732 10.8732 11.1286 11.1286 12.8393 12.8393 12.9241 12.9241 14.5422 14.5422 14.5896 14.5896 14.8706 14.8706 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 0.9997 0.9997 0.9959 0.9959 0.0000 0.0000 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 = 0.2857 0.4949 0.1066 ( 10572 PWs) bands (ev): -68.6160 -68.6160 -68.6145 -68.6145 -38.4070 -38.4070 -38.4056 -38.4056 -37.2706 -37.2706 -37.2692 -37.2692 -37.0714 -37.0714 -37.0682 -37.0682 -31.4767 -31.4767 -31.4764 -31.4764 -12.8196 -12.8196 -12.8123 -12.8123 -11.6711 -11.6711 -11.6512 -11.6512 -11.2796 -11.2796 -11.2692 -11.2692 -7.7082 -7.7082 -7.6784 -7.6784 -7.5468 -7.5468 -7.4260 -7.4260 -7.1583 -7.1583 -7.0261 -7.0261 4.7805 4.7805 4.8633 4.8633 4.9924 4.9924 5.1797 5.1797 5.3491 5.3491 5.3944 5.3944 5.7162 5.7162 5.7275 5.7275 5.8378 5.8378 5.8573 5.8573 6.3950 6.3950 6.4367 6.4367 6.8316 6.8316 7.1928 7.1928 7.3395 7.3395 7.4053 7.4053 7.9841 7.9841 8.2188 8.2188 9.7143 9.7143 9.7862 9.7862 10.5160 10.5160 10.5372 10.5372 10.6082 10.6082 10.6532 10.6532 10.9377 10.9377 11.0674 11.0674 12.8652 12.8652 12.9109 12.9109 14.6285 14.6285 14.7882 14.7882 14.8384 14.8384 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 0.9999 0.9999 0.9961 0.9961 0.0000 0.0000 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 0.1650-0.1066 ( 10572 PWs) bands (ev): -68.6170 -68.6170 -68.6162 -68.6162 -38.4035 -38.4035 -38.4035 -38.4035 -37.2672 -37.2672 -37.2672 -37.2672 -37.0629 -37.0629 -37.0628 -37.0628 -31.5242 -31.5242 -31.5240 -31.5240 -12.6013 -12.6013 -12.5922 -12.5922 -11.3694 -11.3694 -11.3515 -11.3515 -11.0250 -11.0250 -11.0238 -11.0238 -8.2795 -8.2795 -8.0894 -8.0894 -7.6215 -7.6215 -7.5451 -7.5451 -7.1981 -7.1981 -7.1074 -7.1074 4.4267 4.4267 4.7760 4.7760 5.1695 5.1695 5.2238 5.2238 5.4053 5.4053 5.4353 5.4353 5.4615 5.4615 5.5066 5.5066 5.7632 5.7632 5.9824 5.9824 6.3795 6.3795 6.4395 6.4395 6.5535 6.5535 6.9726 6.9726 7.0549 7.0549 7.4236 7.4236 8.0055 8.0055 8.0716 8.0716 10.4604 10.4604 10.5437 10.5437 10.6948 10.6948 10.7465 10.7465 11.1263 11.1263 11.1441 11.1441 11.8736 11.8736 11.8818 11.8818 12.0101 12.0101 12.0228 12.0228 14.2375 14.2375 14.3377 14.3377 14.6850 14.6850 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 0.9236 0.9236 0.2120 0.2120 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 0.3299-0.1066 ( 10560 PWs) bands (ev): -68.6158 -68.6158 -68.6147 -68.6147 -38.4048 -38.4048 -38.4048 -38.4048 -37.2685 -37.2685 -37.2685 -37.2685 -37.0661 -37.0661 -37.0661 -37.0661 -31.5019 -31.5019 -31.5017 -31.5017 -12.7105 -12.7105 -12.7075 -12.7075 -11.5296 -11.5296 -11.5226 -11.5226 -11.1147 -11.1147 -11.1077 -11.1077 -8.0111 -8.0111 -7.9019 -7.9019 -7.5411 -7.5411 -7.5224 -7.5224 -7.1668 -7.1668 -7.0874 -7.0874 4.4747 4.4747 4.6828 4.6828 5.1869 5.1869 5.2432 5.2432 5.3153 5.3153 5.4169 5.4169 5.5631 5.5631 5.6336 5.6336 5.8336 5.8336 5.9921 5.9921 6.2730 6.2730 6.3393 6.3393 6.9798 6.9798 7.0282 7.0282 7.1808 7.1808 7.3662 7.3662 7.8568 7.8568 8.1178 8.1178 10.5117 10.5117 10.6716 10.6716 10.6903 10.6903 10.7102 10.7102 10.7710 10.7710 10.8121 10.8121 11.3380 11.3380 11.3493 11.3493 12.3178 12.3178 12.3892 12.3892 14.1098 14.1098 14.2778 14.2778 15.2090 15.2091 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 0.9852 0.9852 0.9436 0.9436 0.7954 0.7954 0.0426 0.0426 0.0022 0.0022 0.0000 0.0000 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 0.4949-0.1066 ( 10578 PWs) bands (ev): -68.6164 -68.6164 -68.6149 -68.6149 -38.4059 -38.4059 -38.4058 -38.4058 -37.2696 -37.2696 -37.2695 -37.2695 -37.0688 -37.0688 -37.0687 -37.0687 -31.4839 -31.4839 -31.4837 -31.4837 -12.8472 -12.8472 -12.8421 -12.8421 -11.6223 -11.6223 -11.6175 -11.6175 -11.0986 -11.0986 -11.0906 -11.0906 -8.0332 -8.0332 -7.8726 -7.8726 -7.6553 -7.6553 -7.6334 -7.6334 -6.9117 -6.9117 -6.7759 -6.7759 4.3342 4.3342 4.4955 4.4955 5.1397 5.1397 5.2456 5.2456 5.3450 5.3450 5.4315 5.4315 5.6846 5.6846 5.7745 5.7745 5.9864 5.9864 6.1431 6.1431 6.1573 6.1573 6.3854 6.3854 7.1824 7.1824 7.2009 7.2009 7.2694 7.2694 7.4175 7.4175 7.9649 7.9649 8.0009 8.0009 10.1209 10.1209 10.1262 10.1262 10.5753 10.5753 10.6607 10.6607 10.8266 10.8266 10.8712 10.8712 10.8848 10.8848 10.9534 10.9534 12.5953 12.5953 12.8194 12.8194 14.1175 14.1175 14.2901 14.2901 15.0333 15.0333 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 0.9933 0.9933 0.0007 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 k =-0.1429 0.4124-0.1066 ( 10579 PWs) bands (ev): -68.6160 -68.6160 -68.6157 -68.6157 -38.4060 -38.4060 -38.4052 -38.4052 -37.2697 -37.2697 -37.2689 -37.2689 -37.0690 -37.0690 -37.0673 -37.0673 -31.4879 -31.4879 -31.4877 -31.4877 -12.7862 -12.7862 -12.7815 -12.7815 -11.5986 -11.5986 -11.5881 -11.5881 -11.1856 -11.1856 -11.1770 -11.1770 -7.8819 -7.8819 -7.7991 -7.7991 -7.5776 -7.5776 -7.5335 -7.5335 -7.0950 -7.0950 -6.9866 -6.9866 4.5456 4.5456 4.6663 4.6663 5.1262 5.1262 5.1987 5.1987 5.3324 5.3324 5.4502 5.4502 5.6527 5.6527 5.6862 5.6862 5.9117 5.9117 6.0251 6.0251 6.1207 6.1207 6.3685 6.3685 7.0194 7.0194 7.2301 7.2301 7.2996 7.2996 7.3413 7.3413 7.9491 7.9491 8.0399 8.0399 10.2153 10.2153 10.2683 10.2683 10.5212 10.5212 10.6223 10.6223 10.8281 10.8281 10.8925 10.8925 10.9354 10.9354 10.9572 10.9572 12.6379 12.6379 12.7296 12.7296 14.2813 14.2813 14.4622 14.4622 15.0557 15.0557 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 0.9996 0.9996 0.0007 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 the Fermi energy is 10.7287 ev ! total energy = -771.94191515 Ry Harris-Foulkes estimate = -771.94191515 Ry estimated scf accuracy < 3.9E-09 Ry The total energy is the sum of the following terms: one-electron contribution = -350.88821381 Ry hartree contribution = 218.27969913 Ry xc contribution = -125.91700940 Ry ewald contribution = -513.41544069 Ry smearing contrib. (-TS) = -0.00095037 Ry convergence has been achieved in 24 iterations Writing output data file YMnO3.save init_run : 8.78s CPU 4.61s WALL ( 1 calls) electrons : 400.36s CPU 234.97s WALL ( 1 calls) Called by init_run: wfcinit : 7.85s CPU 4.08s WALL ( 1 calls) potinit : 0.13s CPU 0.06s WALL ( 1 calls) Called by electrons: c_bands : 331.00s CPU 198.44s WALL ( 24 calls) sum_band : 63.08s CPU 33.16s WALL ( 24 calls) v_of_rho : 0.18s CPU 0.10s WALL ( 25 calls) v_h : 0.00s CPU 0.01s WALL ( 25 calls) v_xc : 0.17s CPU 0.09s WALL ( 25 calls) newd : 5.52s CPU 2.92s WALL ( 25 calls) mix_rho : 0.46s CPU 0.25s WALL ( 24 calls) Called by c_bands: init_us_2 : 0.92s CPU 0.42s WALL ( 980 calls) cegterg : 323.05s CPU 194.32s WALL ( 480 calls) Called by sum_band: sum_band:bec : 4.85s CPU 2.51s WALL ( 480 calls) addusdens : 1.00s CPU 0.68s WALL ( 24 calls) Called by *egterg: h_psi : 224.47s CPU 124.87s WALL ( 1841 calls) s_psi : 10.04s CPU 5.69s WALL ( 1841 calls) g_psi : 0.20s CPU 0.13s WALL ( 1341 calls) cdiaghg : 61.75s CPU 46.15s WALL ( 1821 calls) cegterg:over : 11.80s CPU 7.91s WALL ( 1341 calls) cegterg:upda : 8.38s CPU 5.21s WALL ( 1341 calls) cegterg:last : 2.40s CPU 1.95s WALL ( 480 calls) cdiaghg:chol : 2.74s CPU 2.03s WALL ( 1821 calls) cdiaghg:inve : 1.76s CPU 1.34s WALL ( 1821 calls) cdiaghg:para : 3.56s CPU 2.90s WALL ( 3642 calls) Called by h_psi: h_psi:vloc : 194.57s CPU 108.03s WALL ( 1841 calls) h_psi:vnl : 29.49s CPU 16.59s WALL ( 1841 calls) add_vuspsi : 16.34s CPU 9.08s WALL ( 1841 calls) General routines calbec : 19.31s CPU 10.62s WALL ( 2321 calls) fft : 0.88s CPU 0.47s WALL ( 759 calls) ffts : 0.13s CPU 0.07s WALL ( 196 calls) fftw : 236.58s CPU 129.91s WALL ( 605076 calls) interpolate : 0.29s CPU 0.14s WALL ( 196 calls) Parallel routines fft_scatter : 161.78s CPU 89.62s WALL ( 606031 calls) PWSCF : 6m55.70s CPU 4m13.01s WALL This run was terminated on: 17:17:25 28Mar2017 =------------------------------------------------------------------------------= JOB DONE. =------------------------------------------------------------------------------=