Program PWSCF v.5.4.0 starts on 22Mar2017 at 7:12:29 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 Fe.rel-pbe-n-rrkjus_psl.1.0.0.UPF: wavefunction(s) 3D 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 40 33 9 2208 1654 244 Max 41 34 10 2219 1675 248 Sum 2941 2429 679 159445 119915 17703 bravais-lattice index = 14 lattice parameter (alat) = 11.7311 a.u. unit-cell volume = 1618.0450 (a.u.)^3 number of atoms/cell = 16 number of atomic types = 3 number of electrons = 124.00 number of Kohn-Sham states= 148 kinetic-energy cutoff = 67.0000 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)= 11.731055 celldm(2)= 1.000000 celldm(3)= 1.324783 celldm(4)= 0.359280 celldm(5)= 0.359280 celldm(6)= 0.560520 crystal axes: (cart. coord. in units of alat) a(1) = ( 1.000000 0.000000 0.000000 ) a(2) = ( 0.560520 0.828141 0.000000 ) a(3) = ( 0.475968 0.252588 1.210250 ) reciprocal axes: (cart. coord. in units 2 pi/alat) b(1) = ( 1.000000 -0.676841 -0.252019 ) b(2) = ( 0.000000 1.207524 -0.252019 ) b(3) = ( 0.000000 0.000000 0.826276 ) 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 Fe read from file: /users/gautes/Pseudo/Fe.rel-pbe-n-rrkjus_psl.1.0.0.UPF MD5 check sum: 1f786298b0c3f78d6037ec413201e537 Pseudo is Ultrasoft + core correction, Zval = 8.0 Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9656 Using radial grid of 1191 points, 10 beta functions with: l(1) = 0 l(2) = 0 l(3) = 1 l(4) = 1 l(5) = 1 l(6) = 1 l(7) = 2 l(8) = 2 l(9) = 2 l(10) = 2 Q(r) pseudized with 0 coefficients PseudoPot. # 3 for Na read from file: /users/gautes/Pseudo/Na.rel-pbe-spnl-rrkjus_psl.1.0.0.UPF MD5 check sum: 13bcaa2858b974004ed12db349b14e76 Pseudo is Ultrasoft + core correction, Zval = 9.0 Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9656 Using radial grid of 1121 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 O 6.00 15.99940 O( 1.00) Fe 8.00 55.84500 Fe( 1.00) Na 9.00 22.98980 Na( 1.00) No symmetry found 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 ) double point group C_1 (1) there are 2 classes and 1 irreducible representations the character table: E -E G_2 1.00 -1.00 the symmetry operations in each class and the name of the first element: E 1 identity -E -1 identity E Cartesian axes number of k points= 26 Fermi-Dirac smearing, width (Ry)= 0.0010 cart. coord. in units 2pi/alat k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0208333 k( 2) = ( 0.0000000 0.0000000 0.2754252), wk = 0.0416667 k( 3) = ( 0.0000000 0.3018809 -0.0630048), wk = 0.0416667 k( 4) = ( 0.0000000 0.3018809 0.2124204), wk = 0.0416667 k( 5) = ( 0.0000000 0.3018809 -0.3384300), wk = 0.0416667 k( 6) = ( 0.0000000 -0.6037618 0.1260096), wk = 0.0208333 k( 7) = ( 0.0000000 -0.6037618 0.4014348), wk = 0.0416667 k( 8) = ( 0.2500000 -0.1692102 -0.0630048), wk = 0.0416667 k( 9) = ( 0.2500000 -0.1692102 0.2124204), wk = 0.0416667 k( 10) = ( 0.2500000 -0.1692102 -0.3384300), wk = 0.0416667 k( 11) = ( 0.2500000 0.1326707 -0.1260096), wk = 0.0416667 k( 12) = ( 0.2500000 0.1326707 0.1494157), wk = 0.0416667 k( 13) = ( 0.2500000 0.1326707 -0.4014348), wk = 0.0416667 k( 14) = ( 0.2500000 -0.7729720 0.0630048), wk = 0.0416667 k( 15) = ( 0.2500000 -0.7729720 0.3384300), wk = 0.0416667 k( 16) = ( 0.2500000 -0.7729720 -0.2124204), wk = 0.0416667 k( 17) = ( 0.2500000 -0.4710911 -0.0000000), wk = 0.0416667 k( 18) = ( 0.2500000 -0.4710911 0.2754252), wk = 0.0416667 k( 19) = ( 0.2500000 -0.4710911 -0.2754252), wk = 0.0416667 k( 20) = ( -0.5000000 0.3384203 0.1260096), wk = 0.0208333 k( 21) = ( -0.5000000 0.3384203 0.4014348), wk = 0.0416667 k( 22) = ( -0.5000000 0.6403012 0.0630048), wk = 0.0416667 k( 23) = ( -0.5000000 0.6403012 0.3384300), wk = 0.0416667 k( 24) = ( -0.5000000 0.6403012 -0.2124204), wk = 0.0416667 k( 25) = ( -0.5000000 -0.2653415 0.2520191), wk = 0.0208333 k( 26) = ( -0.5000000 -0.2653415 0.5274444), wk = 0.0416667 cryst. coord. k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0208333 k( 2) = ( 0.0000000 0.0000000 0.3333333), wk = 0.0416667 k( 3) = ( 0.0000000 0.2500000 -0.0000000), wk = 0.0416667 k( 4) = ( 0.0000000 0.2500000 0.3333333), wk = 0.0416667 k( 5) = ( 0.0000000 0.2500000 -0.3333333), wk = 0.0416667 k( 6) = ( 0.0000000 -0.5000000 0.0000000), wk = 0.0208333 k( 7) = ( 0.0000000 -0.5000000 0.3333333), wk = 0.0416667 k( 8) = ( 0.2500000 0.0000000 -0.0000000), wk = 0.0416667 k( 9) = ( 0.2500000 0.0000000 0.3333333), wk = 0.0416667 k( 10) = ( 0.2500000 0.0000000 -0.3333333), wk = 0.0416667 k( 11) = ( 0.2500000 0.2500000 -0.0000000), wk = 0.0416667 k( 12) = ( 0.2500000 0.2500000 0.3333333), wk = 0.0416667 k( 13) = ( 0.2500000 0.2500000 -0.3333333), wk = 0.0416667 k( 14) = ( 0.2500000 -0.5000000 -0.0000000), wk = 0.0416667 k( 15) = ( 0.2500000 -0.5000000 0.3333333), wk = 0.0416667 k( 16) = ( 0.2500000 -0.5000000 -0.3333333), wk = 0.0416667 k( 17) = ( 0.2500000 -0.2500000 -0.0000000), wk = 0.0416667 k( 18) = ( 0.2500000 -0.2500000 0.3333333), wk = 0.0416667 k( 19) = ( 0.2500000 -0.2500000 -0.3333333), wk = 0.0416667 k( 20) = ( -0.5000000 0.0000000 0.0000000), wk = 0.0208333 k( 21) = ( -0.5000000 0.0000000 0.3333333), wk = 0.0416667 k( 22) = ( -0.5000000 0.2500000 0.0000000), wk = 0.0416667 k( 23) = ( -0.5000000 0.2500000 0.3333333), wk = 0.0416667 k( 24) = ( -0.5000000 0.2500000 -0.3333333), wk = 0.0416667 k( 25) = ( -0.5000000 -0.5000000 0.0000000), wk = 0.0208333 k( 26) = ( -0.5000000 -0.5000000 0.3333333), wk = 0.0416667 Dense grid: 159445 G-vectors FFT dimensions: ( 72, 72, 90) Smooth grid: 119915 G-vectors FFT dimensions: ( 64, 64, 81) Largest allocated arrays est. size (Mb) dimensions Kohn-Sham Wavefunctions 0.98 Mb ( 436, 148) NL pseudopotentials 0.88 Mb ( 218, 264) Each V/rho on FFT grid 0.16 Mb ( 10368) Each G-vector array 0.02 Mb ( 2213) G-vector shells 0.02 Mb ( 2213) Largest temporary arrays est. size (Mb) dimensions Auxiliary wavefunctions 3.94 Mb ( 436, 592) Each subspace H/S matrix 0.15 Mb ( 98, 98) Each matrix 1.19 Mb ( 264, 2, 148) Arrays for rho mixing 1.27 Mb ( 10368, 8) Check: negative/imaginary core charge= -0.000002 0.000000 Initial potential from superposition of free atoms starting charge 123.94859, renormalised to 124.00000 Starting wfc are 164 randomized atomic wfcs total cpu time spent up to now is 11.1 secs per-process dynamical memory: 9.0 Mb Self-consistent Calculation iteration # 1 ecut= 67.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.00E-02, avg # of iterations = 4.2 total cpu time spent up to now is 34.4 secs total energy = -1092.44694082 Ry Harris-Foulkes estimate = -1096.80695520 Ry estimated scf accuracy < 5.61465232 Ry iteration # 2 ecut= 67.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 4.53E-03, avg # of iterations = 3.4 total cpu time spent up to now is 64.6 secs total energy = -1088.75108428 Ry Harris-Foulkes estimate = -1103.70973415 Ry estimated scf accuracy < 55.01032675 Ry iteration # 3 ecut= 67.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 4.53E-03, avg # of iterations = 4.0 total cpu time spent up to now is 94.4 secs total energy = -1093.53911904 Ry Harris-Foulkes estimate = -1097.57374289 Ry estimated scf accuracy < 25.79735240 Ry iteration # 4 ecut= 67.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 4.53E-03, avg # of iterations = 3.0 total cpu time spent up to now is 115.9 secs total energy = -1095.64302791 Ry Harris-Foulkes estimate = -1095.89393974 Ry estimated scf accuracy < 1.72091638 Ry iteration # 5 ecut= 67.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.39E-03, avg # of iterations = 2.0 total cpu time spent up to now is 135.7 secs total energy = -1095.69644473 Ry Harris-Foulkes estimate = -1095.75101559 Ry estimated scf accuracy < 3.34211414 Ry iteration # 6 ecut= 67.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.39E-03, avg # of iterations = 1.0 total cpu time spent up to now is 153.2 secs total energy = -1095.69958671 Ry Harris-Foulkes estimate = -1095.74635373 Ry estimated scf accuracy < 2.51735712 Ry iteration # 7 ecut= 67.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.39E-03, avg # of iterations = 1.0 total cpu time spent up to now is 170.1 secs total energy = -1095.69344932 Ry Harris-Foulkes estimate = -1095.71778698 Ry estimated scf accuracy < 0.29631592 Ry iteration # 8 ecut= 67.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.39E-04, avg # of iterations = 1.0 total cpu time spent up to now is 188.5 secs total energy = -1095.67302667 Ry Harris-Foulkes estimate = -1095.70144665 Ry estimated scf accuracy < 0.19137376 Ry iteration # 9 ecut= 67.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.54E-04, avg # of iterations = 1.2 total cpu time spent up to now is 208.1 secs total energy = -1095.67125990 Ry Harris-Foulkes estimate = -1095.68650012 Ry estimated scf accuracy < 0.09191981 Ry iteration # 10 ecut= 67.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 7.41E-05, avg # of iterations = 1.7 total cpu time spent up to now is 226.9 secs total energy = -1095.67605233 Ry Harris-Foulkes estimate = -1095.68053119 Ry estimated scf accuracy < 0.05830958 Ry iteration # 11 ecut= 67.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 4.70E-05, avg # of iterations = 1.1 total cpu time spent up to now is 245.2 secs total energy = -1095.67876424 Ry Harris-Foulkes estimate = -1095.67970254 Ry estimated scf accuracy < 0.01786353 Ry iteration # 12 ecut= 67.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.44E-05, avg # of iterations = 4.1 total cpu time spent up to now is 267.9 secs total energy = -1095.67928548 Ry Harris-Foulkes estimate = -1095.67960979 Ry estimated scf accuracy < 0.00402687 Ry iteration # 13 ecut= 67.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.25E-06, avg # of iterations = 4.2 total cpu time spent up to now is 296.0 secs total energy = -1095.67925019 Ry Harris-Foulkes estimate = -1095.68016763 Ry estimated scf accuracy < 0.01535829 Ry iteration # 14 ecut= 67.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.25E-06, avg # of iterations = 1.0 total cpu time spent up to now is 313.9 secs total energy = -1095.67963601 Ry Harris-Foulkes estimate = -1095.68000904 Ry estimated scf accuracy < 0.00613323 Ry iteration # 15 ecut= 67.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.25E-06, avg # of iterations = 1.0 total cpu time spent up to now is 332.3 secs total energy = -1095.67975034 Ry Harris-Foulkes estimate = -1095.67985722 Ry estimated scf accuracy < 0.00122426 Ry iteration # 16 ecut= 67.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 9.87E-07, avg # of iterations = 1.0 total cpu time spent up to now is 350.5 secs total energy = -1095.67972665 Ry Harris-Foulkes estimate = -1095.67989929 Ry estimated scf accuracy < 0.01401656 Ry iteration # 17 ecut= 67.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 9.87E-07, avg # of iterations = 1.0 total cpu time spent up to now is 368.6 secs total energy = -1095.67979307 Ry Harris-Foulkes estimate = -1095.67987636 Ry estimated scf accuracy < 0.00185794 Ry iteration # 18 ecut= 67.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 9.87E-07, avg # of iterations = 1.0 total cpu time spent up to now is 386.8 secs total energy = -1095.67983242 Ry Harris-Foulkes estimate = -1095.67984043 Ry estimated scf accuracy < 0.00009325 Ry iteration # 19 ecut= 67.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 7.52E-08, avg # of iterations = 1.9 total cpu time spent up to now is 406.3 secs total energy = -1095.67983558 Ry Harris-Foulkes estimate = -1095.67984317 Ry estimated scf accuracy < 0.00003213 Ry iteration # 20 ecut= 67.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.59E-08, avg # of iterations = 2.0 total cpu time spent up to now is 425.5 secs total energy = -1095.67983821 Ry Harris-Foulkes estimate = -1095.67984191 Ry estimated scf accuracy < 0.00002061 Ry iteration # 21 ecut= 67.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.66E-08, avg # of iterations = 1.9 total cpu time spent up to now is 444.7 secs total energy = -1095.67983972 Ry Harris-Foulkes estimate = -1095.67984150 Ry estimated scf accuracy < 0.00000989 Ry iteration # 22 ecut= 67.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 7.98E-09, avg # of iterations = 1.1 total cpu time spent up to now is 462.9 secs total energy = -1095.67984066 Ry Harris-Foulkes estimate = -1095.67984099 Ry estimated scf accuracy < 0.00000185 Ry iteration # 23 ecut= 67.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.49E-09, avg # of iterations = 3.2 total cpu time spent up to now is 487.4 secs total energy = -1095.67984103 Ry Harris-Foulkes estimate = -1095.67984116 Ry estimated scf accuracy < 0.00000087 Ry iteration # 24 ecut= 67.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 7.00E-10, avg # of iterations = 1.9 total cpu time spent up to now is 506.5 secs total energy = -1095.67984111 Ry Harris-Foulkes estimate = -1095.67984112 Ry estimated scf accuracy < 0.00000004 Ry iteration # 25 ecut= 67.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.05E-11, avg # of iterations = 3.2 total cpu time spent up to now is 532.5 secs total energy = -1095.67984111 Ry Harris-Foulkes estimate = -1095.67984113 Ry estimated scf accuracy < 0.00000009 Ry iteration # 26 ecut= 67.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.05E-11, avg # of iterations = 3.0 total cpu time spent up to now is 553.7 secs total energy = -1095.67984109 Ry Harris-Foulkes estimate = -1095.67984115 Ry estimated scf accuracy < 0.00000457 Ry iteration # 27 ecut= 67.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.05E-11, avg # of iterations = 1.9 total cpu time spent up to now is 574.0 secs total energy = -1095.67984111 Ry Harris-Foulkes estimate = -1095.67984113 Ry estimated scf accuracy < 0.00000092 Ry iteration # 28 ecut= 67.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.05E-11, avg # of iterations = 2.0 total cpu time spent up to now is 593.8 secs total energy = -1095.67984112 Ry Harris-Foulkes estimate = -1095.67984112 Ry estimated scf accuracy < 0.00000003 Ry iteration # 29 ecut= 67.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.15E-11, avg # of iterations = 1.0 total cpu time spent up to now is 611.6 secs End of self-consistent calculation k = 0.0000 0.0000 0.0000 ( 15011 PWs) bands (ev): -47.2140 -47.2140 -47.2139 -47.2139 -46.6443 -46.6443 -46.6441 -46.6441 -46.5405 -46.5405 -46.5404 -46.5404 -46.0716 -46.0716 -46.0716 -46.0716 -19.2932 -19.2932 -19.2852 -19.2852 -19.1274 -19.1274 -19.1203 -19.1203 -19.0912 -19.0912 -19.0808 -19.0808 -18.7438 -18.7438 -18.7305 -18.7305 -18.6642 -18.6642 -18.6451 -18.6451 -18.5828 -18.5828 -18.5592 -18.5592 -18.5421 -18.5421 -18.5258 -18.5258 -18.4769 -18.4769 -18.4736 -18.4736 -18.4439 -18.4439 -18.4349 -18.4349 -18.2128 -18.2128 -18.2083 -18.2083 -18.0656 -18.0656 -18.0636 -18.0636 -17.9995 -17.9995 -17.9831 -17.9831 -13.0713 -13.0713 -12.9430 -12.9430 -12.7731 -12.7731 -12.7470 -12.7470 -11.8257 -11.8257 -11.8204 -11.8204 0.0615 0.0615 0.1158 0.1158 0.6138 0.6138 0.6864 0.6864 0.7168 0.7168 0.9811 0.9811 1.0005 1.0005 1.1714 1.1714 1.3229 1.3229 1.4672 1.4672 1.4711 1.4711 1.5928 1.5928 1.6440 1.6440 1.7247 1.7247 1.9631 1.9631 2.3838 2.3838 2.4312 2.4312 2.5455 2.5455 3.7680 3.7680 4.6129 4.6129 4.8360 4.8360 4.8640 4.8640 4.9621 4.9621 4.9998 4.9998 5.1162 5.1162 5.1593 5.1593 5.2263 5.2263 5.2733 5.2733 5.9254 5.9254 7.3526 7.3526 8.1688 8.1688 9.0646 9.0646 9.8074 9.8074 9.8484 9.8484 10.0828 10.0828 10.7280 10.7280 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9983 0.9983 0.9736 0.9736 0.0070 0.0070 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.0000 0.2754 ( 14981 PWs) bands (ev): -47.2140 -47.2140 -47.2139 -47.2139 -46.6442 -46.6442 -46.6441 -46.6441 -46.5404 -46.5404 -46.5404 -46.5404 -46.0716 -46.0716 -46.0716 -46.0716 -19.2919 -19.2904 -19.2879 -19.2865 -19.1275 -19.1242 -19.1228 -19.1188 -19.0928 -19.0873 -19.0854 -19.0805 -18.7445 -18.7381 -18.7365 -18.7294 -18.6640 -18.6555 -18.6539 -18.6468 -18.5794 -18.5725 -18.5682 -18.5603 -18.5396 -18.5368 -18.5310 -18.5296 -18.4765 -18.4751 -18.4745 -18.4739 -18.4424 -18.4409 -18.4378 -18.4365 -18.2140 -18.2116 -18.2095 -18.2073 -18.0653 -18.0650 -18.0644 -18.0639 -17.9961 -17.9950 -17.9880 -17.9868 -13.0393 -13.0392 -12.9753 -12.9751 -12.7665 -12.7664 -12.7534 -12.7534 -11.8245 -11.8243 -11.8219 -11.8217 0.0855 0.0857 0.1109 0.1111 0.6416 0.6451 0.6928 0.6946 0.7572 0.7609 0.9176 0.9199 1.0262 1.0284 1.1239 1.1240 1.3678 1.3725 1.4690 1.4720 1.4720 1.4729 1.5304 1.5339 1.6523 1.6549 1.6686 1.6703 2.0633 2.0657 2.2636 2.2712 2.4178 2.4211 2.4492 2.4579 4.1012 4.1067 4.4900 4.4988 4.8336 4.8514 4.8574 4.8673 4.9621 4.9772 4.9842 5.0111 5.0811 5.1045 5.1045 5.1184 5.2527 5.2594 5.2771 5.2859 6.1491 6.1519 6.8297 6.8298 8.4226 8.4237 8.8087 8.8111 9.8004 9.8071 9.8964 9.9033 10.5059 10.5077 10.8209 10.8254 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9983 0.9949 0.9915 0.9414 0.0857 0.0166 0.0165 0.0060 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 0.3019-0.0630 ( 14990 PWs) bands (ev): -47.2140 -47.2140 -47.2139 -47.2139 -46.6442 -46.6442 -46.6441 -46.6441 -46.5405 -46.5405 -46.5404 -46.5404 -46.0716 -46.0716 -46.0716 -46.0716 -19.2932 -19.2926 -19.2853 -19.2849 -19.1276 -19.1268 -19.1205 -19.1194 -19.0920 -19.0912 -19.0815 -19.0807 -18.7445 -18.7368 -18.7320 -18.7292 -18.6640 -18.6589 -18.6487 -18.6455 -18.5826 -18.5743 -18.5627 -18.5599 -18.5447 -18.5358 -18.5297 -18.5241 -18.4781 -18.4771 -18.4734 -18.4721 -18.4459 -18.4431 -18.4375 -18.4309 -18.2192 -18.2158 -18.2111 -18.2078 -18.0705 -18.0674 -18.0645 -18.0640 -18.0004 -17.9982 -17.9837 -17.9830 -13.0274 -13.0267 -12.9245 -12.9242 -12.7995 -12.7987 -12.7694 -12.7689 -11.8402 -11.8400 -11.8166 -11.8164 0.0136 0.0144 0.1543 0.1560 0.5299 0.5353 0.5835 0.5850 0.6810 0.6844 0.9098 0.9160 1.0519 1.0592 1.0997 1.1045 1.3647 1.3701 1.4500 1.4558 1.5653 1.5678 1.6021 1.6061 1.6358 1.6397 1.7158 1.7170 2.0209 2.0242 2.4031 2.4129 2.4697 2.4733 2.5443 2.5522 3.9425 3.9463 4.6250 4.6543 4.8302 4.8379 4.8588 4.8726 4.9660 4.9813 5.0054 5.0208 5.0564 5.0728 5.1457 5.1549 5.2105 5.2151 5.2456 5.2605 6.2826 6.2835 7.4437 7.4450 8.1785 8.1807 8.7348 8.7381 9.0683 9.0716 9.8231 9.8246 10.0367 10.0401 10.6082 10.6118 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9978 0.9931 0.9606 0.8871 0.3651 0.1475 0.0008 0.0004 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.3019 0.2124 ( 14985 PWs) bands (ev): -47.2140 -47.2140 -47.2139 -47.2139 -46.6442 -46.6442 -46.6441 -46.6441 -46.5405 -46.5405 -46.5404 -46.5404 -46.0716 -46.0716 -46.0716 -46.0716 -19.2920 -19.2900 -19.2878 -19.2862 -19.1271 -19.1241 -19.1225 -19.1188 -19.0934 -19.0876 -19.0858 -19.0809 -18.7422 -18.7360 -18.7346 -18.7291 -18.6633 -18.6580 -18.6500 -18.6471 -18.5796 -18.5722 -18.5655 -18.5578 -18.5432 -18.5357 -18.5313 -18.5278 -18.4774 -18.4771 -18.4737 -18.4722 -18.4434 -18.4430 -18.4382 -18.4320 -18.2198 -18.2150 -18.2111 -18.2085 -18.0703 -18.0673 -18.0651 -18.0641 -17.9963 -17.9943 -17.9880 -17.9871 -13.0116 -13.0109 -12.9384 -12.9379 -12.7940 -12.7926 -12.7768 -12.7764 -11.8324 -11.8322 -11.8247 -11.8246 0.0265 0.0275 0.1417 0.1432 0.5200 0.5256 0.5867 0.5897 0.7365 0.7417 0.9411 0.9465 1.0826 1.0873 1.1447 1.1491 1.2866 1.2927 1.4281 1.4328 1.4852 1.4885 1.5535 1.5557 1.6507 1.6554 1.7210 1.7245 2.1016 2.1071 2.3137 2.3213 2.4632 2.4687 2.5160 2.5232 4.1755 4.1830 4.4910 4.5060 4.8280 4.8466 4.8598 4.8690 4.9666 4.9925 5.0105 5.0178 5.0561 5.0923 5.1491 5.1653 5.1825 5.2110 5.2522 5.2627 6.3440 6.3462 7.2520 7.2549 8.1851 8.1885 8.7079 8.7125 9.2119 9.2169 9.7903 9.7917 10.4802 10.4813 10.6551 10.6575 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9976 0.9844 0.9439 0.9077 0.3711 0.0396 0.0006 0.0002 0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.3019-0.3384 ( 14990 PWs) bands (ev): -47.2140 -47.2140 -47.2139 -47.2139 -46.6442 -46.6442 -46.6442 -46.6442 -46.5405 -46.5405 -46.5404 -46.5404 -46.0716 -46.0716 -46.0716 -46.0716 -19.2917 -19.2902 -19.2879 -19.2862 -19.1272 -19.1238 -19.1227 -19.1186 -19.0930 -19.0877 -19.0860 -19.0809 -18.7419 -18.7375 -18.7324 -18.7303 -18.6603 -18.6573 -18.6511 -18.6498 -18.5751 -18.5704 -18.5671 -18.5646 -18.5386 -18.5353 -18.5314 -18.5301 -18.4779 -18.4760 -18.4743 -18.4722 -18.4441 -18.4411 -18.4377 -18.4338 -18.2202 -18.2150 -18.2103 -18.2088 -18.0702 -18.0676 -18.0651 -18.0640 -17.9964 -17.9951 -17.9877 -17.9869 -12.9915 -12.9910 -12.9594 -12.9587 -12.8002 -12.7992 -12.7696 -12.7692 -11.8368 -11.8367 -11.8203 -11.8200 0.0598 0.0602 0.1092 0.1113 0.5326 0.5372 0.5851 0.5870 0.7843 0.7855 0.8742 0.8801 1.0581 1.0640 1.1713 1.1760 1.2948 1.3004 1.3596 1.3645 1.5271 1.5302 1.5774 1.5838 1.6492 1.6529 1.7141 1.7194 2.1132 2.1176 2.2890 2.2992 2.4745 2.4759 2.5185 2.5265 4.1763 4.1832 4.5198 4.5332 4.8283 4.8461 4.8562 4.8757 4.9546 4.9799 5.0049 5.0170 5.0928 5.1073 5.1217 5.1351 5.1891 5.2162 5.2559 5.2674 6.6178 6.6214 6.8996 6.9020 8.2234 8.2295 8.5195 8.5222 9.4077 9.4115 9.7218 9.7269 10.3471 10.3507 10.5658 10.5680 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9990 0.9938 0.9621 0.9125 0.0381 0.0135 0.0047 0.0018 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 = 0.0000-0.6038 0.1260 ( 14988 PWs) bands (ev): -47.2140 -47.2140 -47.2139 -47.2139 -46.6442 -46.6442 -46.6441 -46.6441 -46.5405 -46.5405 -46.5404 -46.5404 -46.0716 -46.0716 -46.0716 -46.0716 -19.2927 -19.2927 -19.2850 -19.2850 -19.1271 -19.1271 -19.1197 -19.1197 -19.0920 -19.0920 -19.0814 -19.0814 -18.7384 -18.7384 -18.7300 -18.7300 -18.6583 -18.6583 -18.6496 -18.6496 -18.5718 -18.5718 -18.5665 -18.5665 -18.5388 -18.5388 -18.5271 -18.5271 -18.4780 -18.4780 -18.4722 -18.4722 -18.4460 -18.4460 -18.4323 -18.4323 -18.2228 -18.2228 -18.2105 -18.2105 -18.0723 -18.0723 -18.0648 -18.0648 -17.9993 -17.9993 -17.9835 -17.9835 -12.9654 -12.9654 -12.8993 -12.8993 -12.8430 -12.8430 -12.7966 -12.7966 -11.8531 -11.8531 -11.8145 -11.8145 0.0071 0.0071 0.1793 0.1793 0.3694 0.3694 0.5197 0.5197 0.7012 0.7012 0.8700 0.8700 1.0444 1.0444 1.0750 1.0750 1.4019 1.4019 1.4893 1.4893 1.5347 1.5347 1.6176 1.6176 1.6573 1.6573 1.7438 1.7438 2.0758 2.0758 2.4473 2.4473 2.5057 2.5057 2.5529 2.5529 4.1046 4.1046 4.6320 4.6320 4.8334 4.8334 4.8751 4.8751 4.9848 4.9848 5.0215 5.0215 5.0914 5.0914 5.1157 5.1157 5.1639 5.1639 5.2596 5.2596 6.9712 6.9712 7.4847 7.4847 7.7790 7.7790 8.0780 8.0780 9.4559 9.4559 9.5291 9.5291 10.1085 10.1085 10.2782 10.2782 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9911 0.9911 0.8819 0.8819 0.0420 0.0420 0.0073 0.0073 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 0.0000 0.0000 0.0000 0.0000 k = 0.0000-0.6038 0.4014 ( 14986 PWs) bands (ev): -47.2140 -47.2140 -47.2139 -47.2139 -46.6442 -46.6442 -46.6441 -46.6441 -46.5405 -46.5405 -46.5404 -46.5404 -46.0717 -46.0717 -46.0716 -46.0716 -19.2917 -19.2898 -19.2878 -19.2859 -19.1268 -19.1234 -19.1226 -19.1187 -19.0935 -19.0879 -19.0864 -19.0813 -18.7379 -18.7353 -18.7324 -18.7299 -18.6589 -18.6573 -18.6517 -18.6492 -18.5739 -18.5706 -18.5651 -18.5634 -18.5396 -18.5352 -18.5322 -18.5283 -18.4787 -18.4773 -18.4729 -18.4723 -18.4458 -18.4428 -18.4340 -18.4323 -18.2234 -18.2217 -18.2115 -18.2102 -18.0726 -18.0716 -18.0656 -18.0648 -17.9962 -17.9945 -17.9883 -17.9866 -12.9551 -12.9548 -12.8959 -12.8955 -12.8580 -12.8577 -12.7957 -12.7955 -11.8439 -11.8437 -11.8243 -11.8242 0.0081 0.0084 0.1711 0.1721 0.3751 0.3757 0.5290 0.5297 0.7342 0.7356 0.9024 0.9076 1.0265 1.0318 1.1529 1.1597 1.3319 1.3338 1.4080 1.4129 1.5238 1.5252 1.5928 1.5941 1.6493 1.6508 1.7343 1.7368 2.1566 2.1601 2.3390 2.3449 2.5157 2.5173 2.5569 2.5606 4.2519 4.2607 4.5215 4.5353 4.8373 4.8466 4.8648 4.8754 4.9771 4.9871 5.0208 5.0294 5.0581 5.0745 5.1136 5.1260 5.1751 5.1971 5.2437 5.2513 7.0638 7.0661 7.4779 7.4790 7.7550 7.7587 8.0814 8.0831 9.1405 9.1419 9.5179 9.5192 10.3829 10.3869 10.4852 10.4877 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9949 0.9895 0.8871 0.8074 0.3372 0.1320 0.0086 0.0035 0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500-0.1692-0.0630 ( 14990 PWs) bands (ev): -47.2140 -47.2140 -47.2139 -47.2139 -46.6442 -46.6442 -46.6441 -46.6441 -46.5405 -46.5405 -46.5404 -46.5404 -46.0716 -46.0716 -46.0716 -46.0716 -19.2932 -19.2926 -19.2853 -19.2849 -19.1276 -19.1268 -19.1205 -19.1194 -19.0920 -19.0912 -19.0815 -19.0807 -18.7445 -18.7369 -18.7320 -18.7292 -18.6640 -18.6589 -18.6487 -18.6455 -18.5826 -18.5743 -18.5627 -18.5599 -18.5447 -18.5358 -18.5297 -18.5241 -18.4781 -18.4771 -18.4734 -18.4721 -18.4459 -18.4431 -18.4375 -18.4309 -18.2192 -18.2158 -18.2111 -18.2078 -18.0706 -18.0674 -18.0645 -18.0640 -18.0004 -17.9982 -17.9837 -17.9830 -13.0274 -13.0267 -12.9245 -12.9241 -12.7995 -12.7987 -12.7694 -12.7689 -11.8402 -11.8400 -11.8166 -11.8164 0.0136 0.0144 0.1543 0.1560 0.5299 0.5353 0.5835 0.5849 0.6810 0.6844 0.9098 0.9160 1.0519 1.0592 1.0997 1.1045 1.3647 1.3701 1.4500 1.4558 1.5653 1.5678 1.6021 1.6061 1.6358 1.6397 1.7158 1.7170 2.0209 2.0242 2.4031 2.4129 2.4697 2.4733 2.5443 2.5522 3.9425 3.9463 4.6250 4.6543 4.8302 4.8379 4.8588 4.8726 4.9660 4.9813 5.0054 5.0208 5.0564 5.0728 5.1457 5.1549 5.2105 5.2151 5.2456 5.2605 6.2826 6.2835 7.4437 7.4450 8.1785 8.1807 8.7348 8.7381 9.0683 9.0716 9.8231 9.8246 10.0367 10.0401 10.6081 10.6118 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9978 0.9931 0.9606 0.8871 0.3651 0.1475 0.0008 0.0004 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500-0.1692 0.2124 ( 14985 PWs) bands (ev): -47.2140 -47.2140 -47.2139 -47.2139 -46.6442 -46.6442 -46.6441 -46.6441 -46.5405 -46.5405 -46.5404 -46.5404 -46.0716 -46.0716 -46.0716 -46.0716 -19.2920 -19.2900 -19.2878 -19.2862 -19.1271 -19.1241 -19.1225 -19.1188 -19.0934 -19.0876 -19.0858 -19.0809 -18.7422 -18.7360 -18.7345 -18.7291 -18.6633 -18.6580 -18.6500 -18.6471 -18.5796 -18.5722 -18.5655 -18.5578 -18.5432 -18.5357 -18.5313 -18.5278 -18.4774 -18.4771 -18.4737 -18.4722 -18.4434 -18.4430 -18.4382 -18.4320 -18.2198 -18.2150 -18.2111 -18.2085 -18.0703 -18.0673 -18.0651 -18.0641 -17.9963 -17.9943 -17.9880 -17.9871 -13.0116 -13.0109 -12.9384 -12.9379 -12.7940 -12.7926 -12.7768 -12.7764 -11.8324 -11.8322 -11.8247 -11.8246 0.0265 0.0275 0.1418 0.1432 0.5200 0.5257 0.5866 0.5897 0.7365 0.7417 0.9411 0.9465 1.0826 1.0873 1.1447 1.1491 1.2866 1.2927 1.4281 1.4328 1.4852 1.4885 1.5535 1.5557 1.6507 1.6554 1.7211 1.7245 2.1016 2.1071 2.3137 2.3213 2.4632 2.4687 2.5160 2.5233 4.1755 4.1830 4.4910 4.5060 4.8280 4.8466 4.8598 4.8690 4.9666 4.9925 5.0105 5.0178 5.0561 5.0923 5.1491 5.1653 5.1825 5.2110 5.2522 5.2627 6.3440 6.3462 7.2520 7.2549 8.1851 8.1885 8.7079 8.7125 9.2119 9.2169 9.7903 9.7917 10.4802 10.4813 10.6551 10.6575 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9976 0.9844 0.9439 0.9078 0.3712 0.0396 0.0006 0.0002 0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500-0.1692-0.3384 ( 14990 PWs) bands (ev): -47.2140 -47.2140 -47.2139 -47.2139 -46.6442 -46.6442 -46.6442 -46.6442 -46.5405 -46.5405 -46.5404 -46.5404 -46.0716 -46.0716 -46.0716 -46.0716 -19.2917 -19.2902 -19.2880 -19.2862 -19.1272 -19.1238 -19.1227 -19.1186 -19.0930 -19.0877 -19.0860 -19.0809 -18.7419 -18.7375 -18.7323 -18.7303 -18.6603 -18.6573 -18.6511 -18.6498 -18.5751 -18.5704 -18.5671 -18.5646 -18.5386 -18.5353 -18.5314 -18.5301 -18.4779 -18.4760 -18.4743 -18.4722 -18.4441 -18.4411 -18.4377 -18.4338 -18.2202 -18.2150 -18.2103 -18.2088 -18.0702 -18.0676 -18.0651 -18.0640 -17.9964 -17.9951 -17.9877 -17.9869 -12.9915 -12.9910 -12.9594 -12.9587 -12.8002 -12.7992 -12.7696 -12.7692 -11.8368 -11.8367 -11.8203 -11.8200 0.0598 0.0602 0.1092 0.1113 0.5327 0.5372 0.5851 0.5870 0.7843 0.7855 0.8742 0.8801 1.0581 1.0640 1.1713 1.1760 1.2948 1.3004 1.3595 1.3645 1.5271 1.5302 1.5774 1.5838 1.6491 1.6528 1.7141 1.7195 2.1132 2.1176 2.2890 2.2992 2.4745 2.4759 2.5185 2.5265 4.1763 4.1832 4.5198 4.5332 4.8283 4.8461 4.8562 4.8757 4.9546 4.9799 5.0049 5.0170 5.0928 5.1073 5.1217 5.1351 5.1891 5.2162 5.2559 5.2674 6.6178 6.6214 6.8996 6.9020 8.2234 8.2295 8.5195 8.5222 9.4077 9.4115 9.7218 9.7269 10.3471 10.3507 10.5658 10.5680 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9990 0.9938 0.9621 0.9125 0.0382 0.0135 0.0047 0.0018 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500 0.1327-0.1260 ( 14985 PWs) bands (ev): -47.2140 -47.2140 -47.2139 -47.2139 -46.6442 -46.6442 -46.6441 -46.6441 -46.5405 -46.5405 -46.5404 -46.5404 -46.0716 -46.0716 -46.0716 -46.0716 -19.2933 -19.2926 -19.2851 -19.2851 -19.1275 -19.1272 -19.1199 -19.1198 -19.0916 -19.0909 -19.0812 -19.0808 -18.7434 -18.7384 -18.7314 -18.7285 -18.6610 -18.6563 -18.6494 -18.6452 -18.5791 -18.5785 -18.5645 -18.5619 -18.5410 -18.5369 -18.5287 -18.5260 -18.4781 -18.4752 -18.4741 -18.4707 -18.4430 -18.4379 -18.4366 -18.4343 -18.2203 -18.2160 -18.2160 -18.2089 -18.0712 -18.0695 -18.0657 -18.0647 -18.0015 -17.9982 -17.9837 -17.9829 -13.0245 -13.0243 -12.9361 -12.9360 -12.8044 -12.8042 -12.7588 -12.7586 -11.8343 -11.8342 -11.8186 -11.8185 0.1097 0.1101 0.1312 0.1315 0.5007 0.5024 0.5978 0.6000 0.7068 0.7104 0.9465 0.9492 1.0183 1.0198 1.1810 1.1813 1.2368 1.2379 1.4565 1.4579 1.4878 1.4910 1.6088 1.6114 1.6775 1.6776 1.7308 1.7366 2.0446 2.0447 2.3698 2.3729 2.4549 2.4555 2.5266 2.5289 3.9692 3.9724 4.6537 4.6634 4.8209 4.8318 4.8497 4.8587 4.9490 4.9718 5.0082 5.0115 5.0450 5.0592 5.1320 5.1480 5.2402 5.2430 5.2462 5.2676 6.3050 6.3066 7.3612 7.3622 8.4617 8.4643 8.5461 8.5501 9.0397 9.0449 9.4869 9.4923 10.0218 10.0229 10.4176 10.4200 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9994 0.9965 0.9522 0.9397 0.5708 0.3184 0.0022 0.0007 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500 0.1327 0.1494 ( 14976 PWs) bands (ev): -47.2140 -47.2140 -47.2139 -47.2139 -46.6442 -46.6442 -46.6441 -46.6441 -46.5405 -46.5405 -46.5404 -46.5404 -46.0716 -46.0716 -46.0716 -46.0716 -19.2922 -19.2899 -19.2878 -19.2862 -19.1275 -19.1241 -19.1224 -19.1186 -19.0935 -19.0878 -19.0850 -19.0803 -18.7400 -18.7385 -18.7330 -18.7294 -18.6604 -18.6591 -18.6470 -18.6464 -18.5809 -18.5731 -18.5676 -18.5546 -18.5447 -18.5361 -18.5321 -18.5272 -18.4789 -18.4750 -18.4731 -18.4700 -18.4436 -18.4397 -18.4355 -18.4331 -18.2198 -18.2178 -18.2140 -18.2098 -18.0703 -18.0678 -18.0665 -18.0663 -17.9970 -17.9940 -17.9880 -17.9875 -13.0213 -13.0212 -12.9369 -12.9366 -12.7833 -12.7831 -12.7821 -12.7819 -11.8274 -11.8274 -11.8259 -11.8257 0.1085 0.1087 0.1335 0.1341 0.4932 0.4958 0.6012 0.6022 0.7677 0.7727 0.9308 0.9309 1.0315 1.0316 1.2391 1.2425 1.3119 1.3131 1.3263 1.3356 1.4788 1.4794 1.5124 1.5135 1.6956 1.6979 1.7262 1.7286 2.1279 2.1289 2.3250 2.3285 2.4439 2.4458 2.4459 2.4514 4.1907 4.1925 4.4848 4.4969 4.8162 4.8384 4.8545 4.8599 4.9673 4.9731 5.0128 5.0175 5.0893 5.1209 5.1542 5.1563 5.1982 5.2047 5.2327 5.2568 6.2173 6.2174 7.3470 7.3485 8.1366 8.1407 8.9816 8.9823 9.4690 9.4716 9.5066 9.5076 10.3061 10.3073 10.4292 10.4316 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9975 0.9962 0.9341 0.9095 0.0487 0.0050 0.0004 0.0004 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500 0.1327-0.4014 ( 14996 PWs) bands (ev): -47.2140 -47.2140 -47.2139 -47.2139 -46.6442 -46.6442 -46.6442 -46.6442 -46.5405 -46.5405 -46.5404 -46.5404 -46.0716 -46.0716 -46.0716 -46.0716 -19.2916 -19.2903 -19.2881 -19.2863 -19.1275 -19.1239 -19.1228 -19.1183 -19.0930 -19.0878 -19.0856 -19.0805 -18.7414 -18.7357 -18.7335 -18.7307 -18.6585 -18.6528 -18.6526 -18.6493 -18.5758 -18.5719 -18.5671 -18.5632 -18.5366 -18.5358 -18.5349 -18.5302 -18.4777 -18.4751 -18.4732 -18.4716 -18.4411 -18.4402 -18.4354 -18.4352 -18.2206 -18.2180 -18.2128 -18.2102 -18.0710 -18.0707 -18.0650 -18.0647 -17.9970 -17.9956 -17.9877 -17.9868 -12.9811 -12.9808 -12.9769 -12.9768 -12.8052 -12.8050 -12.7604 -12.7601 -11.8353 -11.8352 -11.8181 -11.8178 0.1200 0.1201 0.1222 0.1227 0.5388 0.5407 0.5434 0.5434 0.8624 0.8639 0.9083 0.9135 1.1043 1.1056 1.1160 1.1194 1.2542 1.2582 1.3508 1.3534 1.4439 1.4475 1.5458 1.5461 1.6956 1.6960 1.7108 1.7146 2.1192 2.1210 2.3183 2.3236 2.4518 2.4585 2.4720 2.4750 4.1953 4.2034 4.5478 4.5523 4.8076 4.8317 4.8576 4.8723 4.9516 4.9731 5.0253 5.0279 5.0742 5.0890 5.1349 5.1547 5.2082 5.2196 5.2426 5.2454 6.6640 6.6648 6.7941 6.7954 8.0986 8.1023 8.7846 8.7852 9.4058 9.4100 9.5384 9.5419 10.2470 10.2481 10.7355 10.7364 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9992 0.9962 0.8497 0.8239 0.1347 0.0498 0.0018 0.0004 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500-0.7730 0.0630 ( 14983 PWs) bands (ev): -47.2140 -47.2140 -47.2139 -47.2139 -46.6442 -46.6442 -46.6441 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5.2311 5.2466 6.8973 6.8998 7.4693 7.4723 7.9710 7.9765 8.3108 8.3141 8.8320 8.8349 9.0978 9.1002 9.9128 9.9202 10.7670 10.7697 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9981 0.9889 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1.0812 1.0867 1.2135 1.2154 1.3002 1.3083 1.3917 1.3962 1.5068 1.5091 1.5663 1.5700 1.6994 1.7031 1.7226 1.7231 2.1508 2.1544 2.3454 2.3510 2.4842 2.4858 2.5024 2.5070 4.2619 4.2692 4.5132 4.5322 4.8269 4.8365 4.8546 4.8742 4.9651 4.9959 5.0126 5.0248 5.0681 5.0995 5.1177 5.1426 5.1850 5.2040 5.2201 5.2423 6.7700 6.7736 7.4882 7.4900 8.0775 8.0825 8.4448 8.4487 9.0563 9.0607 9.3474 9.3505 9.7110 9.7156 10.6544 10.6565 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9979 0.9801 0.9352 0.8547 0.1957 0.0237 0.0063 0.0010 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500-0.7730-0.2124 ( 14988 PWs) bands (ev): -47.2140 -47.2140 -47.2139 -47.2139 -46.6442 -46.6442 -46.6441 -46.6441 -46.5405 -46.5405 -46.5404 -46.5404 -46.0716 -46.0716 -46.0716 -46.0716 -19.2916 -19.2898 -19.2880 -19.2860 -19.1272 -19.1236 -19.1226 -19.1183 -19.0935 -19.0882 -19.0858 -19.0808 -18.7378 -18.7340 -18.7325 -18.7306 -18.6564 -18.6545 -18.6505 -18.6500 -18.5739 -18.5714 -18.5666 -18.5618 -18.5396 -18.5366 -18.5320 -18.5291 -18.4785 -18.4755 -18.4731 -18.4709 -18.4434 -18.4397 -18.4358 -18.4314 -18.2235 -18.2218 -18.2167 -18.2120 -18.0738 -18.0720 -18.0673 -18.0660 -17.9969 -17.9951 -17.9885 -17.9864 -12.9463 -12.9456 -12.9253 -12.9243 -12.8483 -12.8476 -12.7893 -12.7889 -11.8435 -11.8434 -11.8211 -11.8207 0.0813 0.0825 0.1667 0.1679 0.4084 0.4115 0.4574 0.4610 0.8058 0.8092 0.8854 0.8925 1.0777 1.0798 1.1432 1.1488 1.2714 1.2743 1.3672 1.3703 1.4769 1.4803 1.6118 1.6138 1.6622 1.6683 1.7477 1.7491 2.1596 2.1622 2.3345 2.3415 2.4611 2.4647 2.5515 2.5562 4.2639 4.2726 4.5348 4.5546 4.8214 4.8323 4.8571 4.8747 4.9640 4.9989 5.0246 5.0415 5.0688 5.1163 5.1252 5.1352 5.1842 5.1884 5.2104 5.2486 7.0083 7.0109 7.3234 7.3261 7.8946 7.8977 8.2520 8.2583 8.9096 8.9145 9.5932 9.5969 9.8781 9.8810 10.6200 10.6210 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9981 0.9752 0.8564 0.6320 0.1874 0.0070 0.0036 0.0017 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500-0.4711-0.0000 ( 14970 PWs) bands (ev): -47.2140 -47.2140 -47.2139 -47.2139 -46.6442 -46.6442 -46.6441 -46.6441 -46.5405 -46.5405 -46.5404 -46.5404 -46.0716 -46.0716 -46.0716 -46.0716 -19.2928 -19.2924 -19.2851 -19.2849 -19.1272 -19.1269 -19.1200 -19.1193 -19.0926 -19.0914 -19.0816 -19.0811 -18.7402 -18.7354 -18.7314 -18.7296 -18.6613 -18.6567 -18.6492 -18.6482 -18.5772 -18.5704 -18.5648 -18.5621 -18.5430 -18.5356 -18.5306 -18.5249 -18.4784 -18.4762 -18.4731 -18.4725 -18.4461 -18.4443 -18.4381 -18.4287 -18.2203 -18.2187 -18.2174 -18.2092 -18.0735 -18.0700 -18.0667 -18.0643 -18.0005 -17.9980 -17.9842 -17.9830 -12.9664 -12.9648 -12.9063 -12.9058 -12.8242 -12.8230 -12.8092 -12.8087 -11.8533 -11.8532 -11.8146 -11.8143 0.0056 0.0079 0.1569 0.1581 0.4326 0.4340 0.4601 0.4653 0.7363 0.7413 0.8853 0.8869 0.9940 0.9973 1.0928 1.0979 1.4361 1.4422 1.4538 1.4583 1.4943 1.4991 1.5956 1.5982 1.7022 1.7081 1.7300 1.7331 2.0745 2.0796 2.4505 2.4527 2.4946 2.5014 2.5655 2.5665 4.0915 4.0992 4.6360 4.6462 4.8370 4.8399 4.8663 4.8838 4.9608 5.0131 5.0168 5.0367 5.0506 5.0760 5.1364 5.1688 5.1799 5.1834 5.2170 5.2378 6.8197 6.8246 7.6189 7.6201 7.9313 7.9334 8.2401 8.2430 8.8019 8.8031 9.5570 9.5606 9.7355 9.7371 10.8482 10.8507 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9985 0.9330 0.9138 0.7100 0.4691 0.1201 0.0016 0.0001 0.0001 0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500-0.4711 0.2754 ( 14973 PWs) bands (ev): -47.2140 -47.2140 -47.2139 -47.2139 -46.6442 -46.6442 -46.6441 -46.6441 -46.5405 -46.5405 -46.5404 -46.5404 -46.0716 -46.0716 -46.0716 -46.0716 -19.2917 -19.2898 -19.2878 -19.2859 -19.1267 -19.1234 -19.1226 -19.1187 -19.0935 -19.0879 -19.0863 -19.0813 -18.7383 -18.7351 -18.7322 -18.7300 -18.6601 -18.6558 -18.6515 -18.6493 -18.5731 -18.5699 -18.5670 -18.5638 -18.5386 -18.5349 -18.5316 -18.5293 -18.4790 -18.4776 -18.4724 -18.4721 -18.4449 -18.4423 -18.4373 -18.4313 -18.2210 -18.2194 -18.2150 -18.2106 -18.0718 -18.0689 -18.0682 -18.0659 -17.9966 -17.9945 -17.9879 -17.9868 -12.9485 -12.9472 -12.9173 -12.9167 -12.8244 -12.8233 -12.8158 -12.8151 -11.8437 -11.8436 -11.8244 -11.8242 0.0395 0.0416 0.1162 0.1179 0.4385 0.4410 0.4556 0.4598 0.7705 0.7748 0.8746 0.8800 1.0774 1.0852 1.1714 1.1741 1.3067 1.3116 1.3934 1.3977 1.5059 1.5092 1.5472 1.5496 1.7008 1.7046 1.7396 1.7409 2.1487 2.1539 2.3314 2.3367 2.5206 2.5263 2.5568 2.5636 4.2506 4.2613 4.5192 4.5334 4.8445 4.8501 4.8620 4.8742 4.9686 4.9938 5.0082 5.0282 5.0727 5.1010 5.1153 5.1422 5.1884 5.1974 5.2120 5.2228 7.0190 7.0239 7.5038 7.5067 7.8403 7.8439 8.0189 8.0213 9.1719 9.1744 9.6841 9.6890 10.0497 10.0521 10.3615 10.3629 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9973 0.9829 0.9521 0.8209 0.1479 0.0213 0.0075 0.0010 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500-0.4711-0.2754 ( 14973 PWs) bands (ev): -47.2140 -47.2140 -47.2139 -47.2139 -46.6442 -46.6442 -46.6441 -46.6441 -46.5405 -46.5405 -46.5404 -46.5404 -46.0716 -46.0716 -46.0716 -46.0716 -19.2917 -19.2898 -19.2878 -19.2859 -19.1267 -19.1234 -19.1226 -19.1187 -19.0935 -19.0879 -19.0863 -19.0813 -18.7383 -18.7351 -18.7322 -18.7300 -18.6601 -18.6558 -18.6515 -18.6493 -18.5731 -18.5699 -18.5670 -18.5638 -18.5386 -18.5349 -18.5317 -18.5293 -18.4790 -18.4776 -18.4724 -18.4721 -18.4449 -18.4423 -18.4373 -18.4313 -18.2210 -18.2194 -18.2150 -18.2106 -18.0718 -18.0689 -18.0682 -18.0659 -17.9966 -17.9945 -17.9879 -17.9868 -12.9485 -12.9472 -12.9173 -12.9167 -12.8244 -12.8233 -12.8158 -12.8151 -11.8437 -11.8436 -11.8244 -11.8242 0.0395 0.0416 0.1162 0.1179 0.4385 0.4410 0.4556 0.4598 0.7705 0.7748 0.8746 0.8800 1.0774 1.0852 1.1714 1.1741 1.3067 1.3116 1.3934 1.3977 1.5059 1.5092 1.5472 1.5496 1.7008 1.7046 1.7396 1.7409 2.1487 2.1539 2.3314 2.3367 2.5206 2.5263 2.5568 2.5636 4.2506 4.2613 4.5192 4.5334 4.8445 4.8501 4.8620 4.8742 4.9686 4.9938 5.0082 5.0282 5.0727 5.1010 5.1153 5.1422 5.1884 5.1974 5.2120 5.2228 7.0190 7.0239 7.5038 7.5067 7.8403 7.8439 8.0189 8.0213 9.1719 9.1744 9.6841 9.6890 10.0497 10.0521 10.3615 10.3629 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9973 0.9829 0.9521 0.8210 0.1479 0.0213 0.0075 0.0010 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.5000 0.3384 0.1260 ( 14988 PWs) bands (ev): -47.2140 -47.2140 -47.2139 -47.2139 -46.6442 -46.6442 -46.6441 -46.6441 -46.5405 -46.5405 -46.5404 -46.5404 -46.0716 -46.0716 -46.0716 -46.0716 -19.2927 -19.2927 -19.2850 -19.2850 -19.1271 -19.1271 -19.1197 -19.1197 -19.0920 -19.0920 -19.0814 -19.0814 -18.7384 -18.7384 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1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9979 0.9801 0.9353 0.8547 0.1957 0.0237 0.0063 0.0010 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.5000 0.6403-0.2124 ( 14988 PWs) bands (ev): -47.2140 -47.2140 -47.2139 -47.2139 -46.6442 -46.6442 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5.1884 5.2104 5.2486 7.0083 7.0109 7.3234 7.3261 7.8946 7.8977 8.2520 8.2583 8.9096 8.9145 9.5932 9.5969 9.8781 9.8810 10.6200 10.6210 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9981 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0.9627 1.0387 1.0387 1.1199 1.1199 1.1274 1.1274 1.3795 1.3795 1.5437 1.5437 1.5896 1.5896 1.7047 1.7047 1.7155 1.7155 2.1057 2.1057 2.3919 2.3919 2.5078 2.5078 2.5226 2.5226 4.1625 4.1625 4.6780 4.6780 4.8015 4.8015 4.8497 4.8497 4.9797 4.9797 5.0369 5.0369 5.0968 5.0968 5.1381 5.1381 5.1833 5.1833 5.2085 5.2085 7.0179 7.0179 7.4187 7.4187 7.6523 7.6523 8.3801 8.3801 9.0367 9.0367 9.1368 9.1368 9.9810 9.9810 10.5461 10.5461 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9939 0.9939 0.7065 0.7065 0.0288 0.0288 0.0014 0.0014 0.0001 0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.5000-0.2653 0.5274 ( 15007 PWs) bands (ev): -47.2140 -47.2140 -47.2139 -47.2139 -46.6442 -46.6442 -46.6442 -46.6442 -46.5405 -46.5405 -46.5405 -46.5405 -46.0716 -46.0716 -46.0716 -46.0716 -19.2918 -19.2898 -19.2880 -19.2860 -19.1276 -19.1239 -19.1224 -19.1182 -19.0937 -19.0883 -19.0852 -19.0803 -18.7362 -18.7356 -18.7314 -18.7310 -18.6537 -18.6523 -18.6507 -18.6490 -18.5765 -18.5732 -18.5655 -18.5608 -18.5406 -18.5360 -18.5331 -18.5286 -18.4775 -18.4765 -18.4713 -18.4700 -18.4393 -18.4371 -18.4352 -18.4333 -18.2250 -18.2213 -18.2199 -18.2157 -18.0741 -18.0718 -18.0696 -18.0678 -17.9974 -17.9949 -17.9889 -17.9866 -12.9501 -12.9500 -12.9364 -12.9363 -12.8345 -12.8343 -12.7916 -12.7914 -11.8367 -11.8366 -11.8234 -11.8233 0.1497 0.1500 0.1594 0.1598 0.4335 0.4342 0.4828 0.4833 0.7961 0.7985 0.8950 0.8972 1.0632 1.0640 1.0899 1.0901 1.2383 1.2390 1.4023 1.4061 1.4475 1.4504 1.5953 1.5953 1.7325 1.7330 1.7351 1.7367 2.1772 2.1781 2.3602 2.3623 2.4292 2.4327 2.4811 2.4828 4.2867 4.2917 4.5349 4.5472 4.8166 4.8260 4.8430 4.8698 4.9868 4.9894 5.0041 5.0183 5.0894 5.1051 5.1163 5.1499 5.1902 5.2082 5.2118 5.2227 6.9384 6.9431 7.0715 7.0761 8.0715 8.0725 8.6297 8.6314 9.1627 9.1655 9.1921 9.1933 10.2567 10.2569 10.2678 10.2684 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9896 0.9876 0.9642 0.9044 0.0484 0.0158 0.0070 0.0006 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 the Fermi energy is 5.0489 ev ! total energy = -1095.67984112 Ry Harris-Foulkes estimate = -1095.67984112 Ry estimated scf accuracy < 5.3E-09 Ry The total energy is the sum of the following terms: one-electron contribution = -713.07759868 Ry hartree contribution = 413.97937244 Ry xc contribution = -224.87574365 Ry ewald contribution = -571.70443524 Ry smearing contrib. (-TS) = -0.00143599 Ry convergence has been achieved in 29 iterations Writing output data file Na4FeO3.save init_run : 16.06s CPU 9.01s WALL ( 1 calls) electrons : 914.61s CPU 600.60s WALL ( 1 calls) Called by init_run: wfcinit : 14.70s CPU 8.13s WALL ( 1 calls) potinit : 0.20s CPU 0.17s WALL ( 1 calls) Called by electrons: c_bands : 724.99s CPU 501.70s WALL ( 29 calls) sum_band : 182.12s CPU 94.70s WALL ( 29 calls) v_of_rho : 0.72s CPU 0.38s WALL ( 30 calls) v_h : 0.06s CPU 0.04s WALL ( 30 calls) v_xc : 0.66s CPU 0.34s WALL ( 30 calls) newd : 5.82s CPU 3.33s WALL ( 30 calls) mix_rho : 0.60s CPU 0.31s WALL ( 29 calls) Called by c_bands: init_us_2 : 1.52s CPU 0.89s WALL ( 1534 calls) cegterg : 708.54s CPU 492.99s WALL ( 754 calls) Called by sum_band: sum_band:bec : 10.95s CPU 5.58s WALL ( 754 calls) addusdens : 2.58s CPU 1.63s WALL ( 29 calls) Called by *egterg: h_psi : 511.70s CPU 329.00s WALL ( 2340 calls) s_psi : 27.14s CPU 18.95s WALL ( 2340 calls) g_psi : 0.60s CPU 0.38s WALL ( 1560 calls) cdiaghg : 107.91s CPU 96.29s WALL ( 2314 calls) cegterg:over : 17.49s CPU 17.47s WALL ( 1560 calls) cegterg:upda : 17.53s CPU 12.47s WALL ( 1560 calls) cegterg:last : 6.63s CPU 6.51s WALL ( 754 calls) cdiaghg:chol : 4.09s CPU 3.72s WALL ( 2314 calls) cdiaghg:inve : 3.23s CPU 2.97s WALL ( 2314 calls) cdiaghg:para : 7.06s CPU 6.56s WALL ( 4628 calls) Called by h_psi: h_psi:vloc : 452.82s CPU 289.45s WALL ( 2340 calls) h_psi:vnl : 57.74s CPU 38.75s WALL ( 2340 calls) add_vuspsi : 27.94s CPU 18.61s WALL ( 2340 calls) General routines calbec : 50.06s CPU 30.50s WALL ( 3094 calls) fft : 1.95s CPU 1.05s WALL ( 914 calls) ffts : 0.33s CPU 0.18s WALL ( 236 calls) fftw : 565.95s CPU 345.47s WALL ( 1200544 calls) interpolate : 0.75s CPU 0.41s WALL ( 236 calls) Parallel routines fft_scatter : 433.10s CPU 272.90s WALL ( 1201694 calls) PWSCF : 15m46.84s CPU 10m28.58s WALL This run was terminated on: 7:22:57 22Mar2017 =------------------------------------------------------------------------------= JOB DONE. =------------------------------------------------------------------------------=