Program PWSCF v.5.4.0 starts on 22Mar2017 at 3: 6:18 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 Nb.rel-pbe-spn-rrkjus_psl.1.0.0.UPF: wavefunction(s) 4S 4P 4P renormalized Subspace diagonalization in iterative solution of the eigenvalue problem: one sub-group per band group will be used scalapack distributed-memory algorithm (size of sub-group: 6* 6 procs) Parallelization info -------------------- sticks: dense smooth PW G-vecs: dense smooth PW Min 39 39 10 3514 3514 488 Max 41 41 11 3525 3525 501 Sum 2815 2815 757 253449 253449 35591 bravais-lattice index = 14 lattice parameter (alat) = 11.2930 a.u. unit-cell volume = 2622.8891 (a.u.)^3 number of atoms/cell = 20 number of atomic types = 3 number of electrons = 178.00 number of Kohn-Sham states= 214 kinetic-energy cutoff = 80.0000 Ry charge density cutoff = 320.0000 Ry convergence threshold = 1.0E-08 mixing beta = 0.7000 number of iterations used = 8 plain mixing Exchange-correlation = PBE ( 1 4 3 4 0 0) Non magnetic calculation with spin-orbit celldm(1)= 11.293003 celldm(2)= 1.000000 celldm(3)= 2.102912 celldm(4)= 0.000000 celldm(5)= 0.000000 celldm(6)= -0.500000 crystal axes: (cart. coord. in units of alat) a(1) = ( 1.000000 0.000000 0.000000 ) a(2) = ( -0.500000 0.866025 0.000000 ) a(3) = ( 0.000000 0.000000 2.102912 ) 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 0.475531 ) PseudoPot. # 1 for Cr read from file: /users/gautes/Pseudo/Cr.rel-pbe-oncvpsp.UPF MD5 check sum: 05b5af6f30ea3763d55f309fcccb1da3 Pseudo is Norm-conserving, Zval = 14.0 Generated using ONCVPSP code by D. R. Hamann Using radial grid of 1638 points, 10 beta functions with: l(1) = 0 l(2) = 0 l(3) = 1 l(4) = 1 l(5) = 1 l(6) = 1 l(7) = 2 l(8) = 2 l(9) = 2 l(10) = 2 PseudoPot. # 2 for Nb read from file: /users/gautes/Pseudo/Nb.rel-pbe-spn-rrkjus_psl.1.0.0.UPF MD5 check sum: c1e153ab096482f446ae869583c6ae55 Pseudo is Ultrasoft + core correction, Zval = 13.0 Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9656 Using radial grid of 1227 points, 10 beta functions with: l(1) = 0 l(2) = 0 l(3) = 1 l(4) = 1 l(5) = 1 l(6) = 1 l(7) = 2 l(8) = 2 l(9) = 2 l(10) = 2 Q(r) pseudized with 0 coefficients PseudoPot. # 3 for Se read from file: /users/gautes/Pseudo/Se.rel-pbe-n-rrkjus_psl.1.0.0.UPF MD5 check sum: 38611c150961c07dbd63be353364166d 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 1211 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 Cr 14.00 51.99610 Cr( 1.00) Nb 13.00 92.90640 Nb( 1.00) Se 6.00 78.96000 Se( 1.00) 6 Sym. Ops. (no inversion) found (note: 6 additional sym.ops. were found but ignored their fractional translations are incommensurate with FFT grid) s frac. trans. isym = 1 identity cryst. s( 1) = ( 1 0 0 ) ( 0 1 0 ) ( 0 0 1 ) cart. s( 1) = ( 1.0000000 0.0000000 0.0000000 ) ( 0.0000000 1.0000000 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) isym = 2 180 deg rotation - cart. axis [1,0,0] cryst. s( 2) = ( 1 0 0 ) ( -1 -1 0 ) ( 0 0 -1 ) cart. s( 2) = ( 1.0000000 0.0000000 -0.0000000 ) ( 0.0000000 -1.0000000 -0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) isym = 3 120 deg rotation - cryst. axis [0,0,1] cryst. s( 3) = ( 0 1 0 ) ( -1 -1 0 ) ( 0 0 1 ) cart. s( 3) = ( -0.5000000 -0.8660254 0.0000000 ) ( 0.8660254 -0.5000000 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) isym = 4 120 deg rotation - cryst. axis [0,0,-1] cryst. s( 4) = ( -1 -1 0 ) ( 1 0 0 ) ( 0 0 1 ) cart. s( 4) = ( -0.5000000 0.8660254 -0.0000000 ) ( -0.8660254 -0.5000000 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) isym = 5 180 deg rotation - cryst. axis [0,1,0] cryst. s( 5) = ( -1 -1 0 ) ( 0 1 0 ) ( 0 0 -1 ) cart. s( 5) = ( -0.5000000 -0.8660254 0.0000000 ) ( -0.8660254 0.5000000 -0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) isym = 6 180 deg rotation - cryst. axis [1,1,0] cryst. s( 6) = ( 0 1 0 ) ( 1 0 0 ) ( 0 0 -1 ) cart. s( 6) = ( -0.5000000 0.8660254 -0.0000000 ) ( 0.8660254 0.5000000 -0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) double point group D_3 (32) there are 6 classes and 3 irreducible representations the character table: E -E 2C3 -2C3 3C2' -3C2' G_4 2.00 -2.00 1.00 -1.00 0.00 0.00 G_5 1.00 -1.00 -1.00 1.00 0.00 0.00 G_6 1.00 -1.00 -1.00 1.00 0.00 0.00 imaginary part E -E 2C3 -2C3 3C2' -3C2' G_4 0.00 0.00 0.00 0.00 0.00 0.00 G_5 0.00 0.00 0.00 0.00 1.00 -1.00 G_6 0.00 0.00 0.00 0.00 -1.00 1.00 the symmetry operations in each class and the name of the first element: E 1 identity -E -1 identity E 2C3 3 4 120 deg rotation - cryst. axis [0,0,1] -2C3 -3 -4 120 deg rotation - cryst. axis [0,0,1] E 3C2' 2 5 -6 180 deg rotation - cart. axis [1,0,0] 3C2' 6 -5 -2 180 deg rotation - cryst. axis [1,1,0] Cartesian axes number of k points= 12 Fermi-Dirac smearing, width (Ry)= 0.0010 cart. coord. in units 2pi/alat k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0133333 k( 2) = ( 0.0000000 0.0000000 0.1585104), wk = 0.0266667 k( 3) = ( 0.0000000 0.2309401 -0.0000000), wk = 0.0800000 k( 4) = ( 0.0000000 0.2309401 0.1585104), wk = 0.0800000 k( 5) = ( 0.0000000 0.4618802 -0.0000000), wk = 0.0800000 k( 6) = ( 0.0000000 0.4618802 0.1585104), wk = 0.0800000 k( 7) = ( 0.2000000 0.3464102 -0.0000000), wk = 0.0800000 k( 8) = ( 0.2000000 0.3464102 0.1585104), wk = 0.1600000 k( 9) = ( 0.2000000 0.5773503 -0.0000000), wk = 0.0800000 k( 10) = ( 0.2000000 0.5773503 0.1585104), wk = 0.1600000 k( 11) = ( 0.0000000 0.2309401 -0.1585104), wk = 0.0800000 k( 12) = ( 0.0000000 0.4618802 -0.1585104), wk = 0.0800000 cryst. coord. k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0133333 k( 2) = ( 0.0000000 0.0000000 0.3333333), wk = 0.0266667 k( 3) = ( 0.0000000 0.2000000 -0.0000000), wk = 0.0800000 k( 4) = ( 0.0000000 0.2000000 0.3333333), wk = 0.0800000 k( 5) = ( 0.0000000 0.4000000 -0.0000000), wk = 0.0800000 k( 6) = ( 0.0000000 0.4000000 0.3333333), wk = 0.0800000 k( 7) = ( 0.2000000 0.2000000 -0.0000000), wk = 0.0800000 k( 8) = ( 0.2000000 0.2000000 0.3333333), wk = 0.1600000 k( 9) = ( 0.2000000 0.4000000 -0.0000000), wk = 0.0800000 k( 10) = ( 0.2000000 0.4000000 0.3333333), wk = 0.1600000 k( 11) = ( 0.0000000 0.2000000 -0.3333333), wk = 0.0800000 k( 12) = ( 0.0000000 0.4000000 -0.3333333), wk = 0.0800000 Dense grid: 253449 G-vectors FFT dimensions: ( 72, 72, 135) Largest allocated arrays est. size (Mb) dimensions Kohn-Sham Wavefunctions 2.94 Mb ( 900, 214) NL pseudopotentials 3.02 Mb ( 450, 440) Each V/rho on FFT grid 0.16 Mb ( 10368) Each G-vector array 0.03 Mb ( 3525) G-vector shells 0.01 Mb ( 1622) Largest temporary arrays est. size (Mb) dimensions Auxiliary wavefunctions 11.76 Mb ( 900, 856) Each subspace H/S matrix 0.31 Mb ( 142, 142) Each matrix 2.87 Mb ( 440, 2, 214) Arrays for rho mixing 1.27 Mb ( 10368, 8) Initial potential from superposition of free atoms starting charge 177.98832, renormalised to 178.00000 Starting wfc are 292 randomized atomic wfcs total cpu time spent up to now is 11.4 secs per-process dynamical memory: 9.1 Mb Self-consistent Calculation iteration # 1 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.00E-02, avg # of iterations = 2.1 total cpu time spent up to now is 31.5 secs total energy = -1287.73658938 Ry Harris-Foulkes estimate = -1303.33479176 Ry estimated scf accuracy < 17.98687779 Ry iteration # 2 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.00E-02, avg # of iterations = 5.0 total cpu time spent up to now is 67.3 secs total energy = -1289.44470791 Ry Harris-Foulkes estimate = -1354.34465186 Ry estimated scf accuracy < 248.15839591 Ry iteration # 3 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.00E-02, avg # of iterations = 4.3 total cpu time spent up to now is 95.9 secs total energy = -1301.68279946 Ry Harris-Foulkes estimate = -1304.77308598 Ry estimated scf accuracy < 37.91567102 Ry iteration # 4 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.00E-02, avg # of iterations = 1.1 total cpu time spent up to now is 111.7 secs total energy = -1301.75977569 Ry Harris-Foulkes estimate = -1302.37194430 Ry estimated scf accuracy < 10.74280956 Ry iteration # 5 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 6.04E-03, avg # of iterations = 1.0 total cpu time spent up to now is 127.3 secs total energy = -1302.02495777 Ry Harris-Foulkes estimate = -1301.95661058 Ry estimated scf accuracy < 1.65051982 Ry iteration # 6 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 9.27E-04, avg # of iterations = 1.8 total cpu time spent up to now is 143.7 secs total energy = -1302.00106077 Ry Harris-Foulkes estimate = -1302.08438808 Ry estimated scf accuracy < 4.71721430 Ry iteration # 7 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 9.27E-04, avg # of iterations = 1.0 total cpu time spent up to now is 159.5 secs total energy = -1301.80441937 Ry Harris-Foulkes estimate = -1302.08223199 Ry estimated scf accuracy < 4.72446436 Ry iteration # 8 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 9.27E-04, avg # of iterations = 1.9 total cpu time spent up to now is 176.0 secs total energy = -1301.87608797 Ry Harris-Foulkes estimate = -1301.91577201 Ry estimated scf accuracy < 0.37269813 Ry iteration # 9 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.09E-04, avg # of iterations = 7.2 total cpu time spent up to now is 200.8 secs total energy = -1301.90401459 Ry Harris-Foulkes estimate = -1301.91008672 Ry estimated scf accuracy < 0.03601913 Ry iteration # 10 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.02E-05, avg # of iterations = 4.2 total cpu time spent up to now is 220.3 secs total energy = -1301.90577699 Ry Harris-Foulkes estimate = -1301.90722952 Ry estimated scf accuracy < 0.01652297 Ry iteration # 11 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 9.28E-06, avg # of iterations = 1.6 total cpu time spent up to now is 236.7 secs total energy = -1301.90627490 Ry Harris-Foulkes estimate = -1301.90643800 Ry estimated scf accuracy < 0.00193426 Ry iteration # 12 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap c_bands: 1 eigenvalues not converged ethr = 1.09E-06, avg # of iterations = 9.2 total cpu time spent up to now is 262.0 secs total energy = -1301.90641029 Ry Harris-Foulkes estimate = -1301.90644661 Ry estimated scf accuracy < 0.00011419 Ry iteration # 13 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 6.42E-08, avg # of iterations = 4.3 total cpu time spent up to now is 285.6 secs total energy = -1301.90642357 Ry Harris-Foulkes estimate = -1301.90645887 Ry estimated scf accuracy < 0.00015438 Ry iteration # 14 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 6.42E-08, avg # of iterations = 3.0 total cpu time spent up to now is 304.0 secs total energy = -1301.90644058 Ry Harris-Foulkes estimate = -1301.90644366 Ry estimated scf accuracy < 0.00000892 Ry iteration # 15 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 5.01E-09, avg # of iterations = 3.0 total cpu time spent up to now is 325.0 secs total energy = -1301.90644250 Ry Harris-Foulkes estimate = -1301.90644281 Ry estimated scf accuracy < 0.00000125 Ry iteration # 16 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 7.00E-10, avg # of iterations = 2.3 total cpu time spent up to now is 343.8 secs total energy = -1301.90644262 Ry Harris-Foulkes estimate = -1301.90644267 Ry estimated scf accuracy < 0.00000013 Ry iteration # 17 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 7.47E-11, avg # of iterations = 3.2 total cpu time spent up to now is 365.3 secs total energy = -1301.90644263 Ry Harris-Foulkes estimate = -1301.90644268 Ry estimated scf accuracy < 0.00000028 Ry iteration # 18 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 7.47E-11, avg # of iterations = 3.1 total cpu time spent up to now is 385.5 secs total energy = -1301.90644264 Ry Harris-Foulkes estimate = -1301.90644268 Ry estimated scf accuracy < 0.00000025 Ry iteration # 19 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 7.47E-11, avg # of iterations = 2.0 total cpu time spent up to now is 402.2 secs End of self-consistent calculation k = 0.0000 0.0000 0.0000 ( 31597 PWs) bands (ev): -59.5666 -59.5666 -59.5650 -59.5650 -43.7233 -43.7233 -43.7233 -43.7233 -43.7035 -43.7035 -43.7034 -43.7034 -43.6612 -43.6612 -43.6612 -43.6612 -31.6904 -31.6904 -31.6902 -31.6902 -30.7723 -30.7723 -30.7721 -30.7721 -30.5705 -30.5705 -30.5702 -30.5702 -21.3289 -21.3289 -21.3288 -21.3288 -21.2968 -21.2968 -21.2967 -21.2967 -21.2200 -21.2200 -21.2198 -21.2198 -19.2774 -19.2774 -19.2774 -19.2774 -19.2257 -19.2257 -19.2254 -19.2254 -19.2235 -19.2235 -19.2234 -19.2234 -19.2086 -19.2086 -19.2082 -19.2082 -19.1668 -19.1668 -19.1667 -19.1667 -19.0419 -19.0419 -19.0419 -19.0419 -3.4534 -3.4534 -2.9726 -2.9726 -2.5949 -2.5949 -1.9056 -1.9056 -1.6463 -1.6463 -1.6193 -1.6193 -1.6034 -1.6034 -1.5775 -1.5775 -1.5078 -1.5078 -1.5018 -1.5018 -1.4775 -1.4775 -1.4728 -1.4728 4.6763 4.6763 5.8017 5.8017 5.8323 5.8323 5.8829 5.8829 5.9713 5.9713 6.0165 6.0165 6.1256 6.1256 6.2750 6.2750 6.5062 6.5062 6.5432 6.5432 6.5698 6.5698 6.5794 6.5794 6.6262 6.6262 6.7901 6.7901 7.0383 7.0383 7.0627 7.0627 7.2615 7.2615 7.3839 7.3839 7.4045 7.4045 7.4057 7.4057 7.6496 7.6496 8.1746 8.1746 8.2030 8.2030 8.2066 8.2066 8.3835 8.3835 8.5113 8.5113 8.5442 8.5442 8.9242 8.9242 8.9527 8.9527 9.0157 9.0157 9.0218 9.0218 9.4302 9.4302 9.6238 9.6238 9.6762 9.6762 9.8955 9.8955 10.1565 10.1565 10.6185 10.6185 11.0243 11.0243 11.0606 11.0606 11.1323 11.1323 11.1494 11.1494 11.6427 11.6427 11.6506 11.6506 11.7094 11.7094 11.7209 11.7209 11.8004 11.8004 11.8604 11.8604 11.9221 11.9221 12.0813 12.0813 12.5416 12.5416 12.6787 12.6787 12.7057 12.7057 13.0133 13.0133 13.0199 13.0199 13.0384 13.0384 13.0760 13.0760 13.7747 13.7747 13.8664 13.8664 13.9386 13.9386 13.9418 13.9418 13.9906 13.9906 14.0594 14.0594 14.2688 14.2688 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.1941 0.1941 0.1182 0.1182 0.0018 0.0018 0.0008 0.0008 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.0000 0.1585 ( 31664 PWs) bands (ev): -59.5669 -59.5669 -59.5663 -59.5663 -43.7233 -43.7233 -43.7233 -43.7233 -43.7035 -43.7035 -43.7034 -43.7034 -43.6612 -43.6612 -43.6612 -43.6612 -31.6904 -31.6904 -31.6904 -31.6904 -30.7724 -30.7724 -30.7723 -30.7723 -30.5705 -30.5705 -30.5704 -30.5704 -21.3289 -21.3288 -21.3288 -21.3288 -21.2968 -21.2968 -21.2967 -21.2967 -21.2200 -21.2199 -21.2199 -21.2199 -19.2774 -19.2774 -19.2774 -19.2774 -19.2257 -19.2256 -19.2255 -19.2253 -19.2235 -19.2235 -19.2234 -19.2234 -19.2086 -19.2084 -19.2084 -19.2082 -19.1668 -19.1668 -19.1668 -19.1667 -19.0419 -19.0419 -19.0419 -19.0419 -3.3783 -3.3782 -3.1705 -3.1705 -2.3478 -2.3478 -2.0360 -2.0360 -1.6551 -1.6445 -1.6221 -1.6113 -1.6021 -1.6017 -1.5803 -1.5559 -1.5267 -1.5249 -1.5051 -1.4990 -1.4794 -1.4745 -1.4671 -1.4634 4.9385 4.9398 5.5970 5.6102 5.8000 5.8228 5.8500 5.8738 5.9399 5.9415 5.9607 5.9677 5.9724 5.9919 6.0586 6.1687 6.3694 6.5391 6.5524 6.5735 6.6101 6.6201 6.6439 6.6493 6.6558 6.6911 6.7147 6.7637 6.8807 6.9163 7.0901 7.0990 7.1585 7.1974 7.4237 7.4500 7.5162 7.5779 7.7359 7.8294 7.9259 7.9799 7.9840 8.0603 8.1558 8.2003 8.2195 8.2329 8.2751 8.2802 8.5354 8.5658 8.6704 8.7288 8.9303 8.9390 8.9724 8.9862 9.0118 9.0228 9.0429 9.0447 9.4227 9.4250 9.4526 9.5519 9.5983 9.6469 9.6519 9.7473 9.8095 9.8599 10.9853 11.0113 11.0120 11.0276 11.0440 11.0444 11.1310 11.1534 11.2394 11.2472 11.4255 11.4268 11.5316 11.5426 11.6370 11.6563 11.7182 11.7543 11.7742 11.8143 11.8396 11.8795 12.2325 12.2580 12.2588 12.2606 12.3279 12.3743 12.4587 12.4651 12.7700 12.8030 13.0014 13.0092 13.0200 13.0276 13.0524 13.0669 13.0818 13.0950 13.7537 13.7618 13.7682 13.7716 13.7916 13.8708 13.8948 13.9104 13.9153 14.0222 14.0518 14.0824 14.1488 14.2336 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9988 0.9974 0.2677 0.0814 0.0009 0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.2309-0.0000 ( 31690 PWs) bands (ev): -59.5671 -59.5671 -59.5668 -59.5668 -43.7211 -43.7211 -43.7211 -43.7211 -43.7049 -43.7049 -43.7049 -43.7049 -43.6619 -43.6619 -43.6619 -43.6619 -31.6905 -31.6905 -31.6904 -31.6904 -30.7724 -30.7724 -30.7723 -30.7723 -30.5706 -30.5706 -30.5705 -30.5705 -21.3241 -21.3241 -21.3226 -21.3226 -21.2958 -21.2958 -21.2938 -21.2937 -21.2281 -21.2281 -21.2276 -21.2276 -19.2800 -19.2800 -19.2713 -19.2713 -19.2557 -19.2557 -19.2464 -19.2463 -19.2039 -19.2038 -19.2025 -19.2024 -19.1890 -19.1888 -19.1888 -19.1887 -19.1610 -19.1610 -19.1605 -19.1605 -19.0649 -19.0649 -19.0636 -19.0635 -3.2951 -3.2951 -2.8310 -2.8310 -2.5059 -2.5058 -1.8590 -1.8589 -1.8078 -1.8077 -1.7232 -1.7230 -1.6758 -1.6755 -1.6535 -1.6529 -1.6279 -1.6276 -1.5756 -1.5752 -1.4977 -1.4973 -1.4864 -1.4863 4.8582 4.8592 5.4980 5.5104 5.7150 5.7438 5.7896 5.7931 5.9272 5.9398 6.0493 6.0507 6.1079 6.1085 6.1698 6.1813 6.1977 6.2097 6.4615 6.4619 6.7181 6.7285 6.9506 6.9527 6.9890 6.9923 7.1056 7.1097 7.2685 7.2788 7.3480 7.3741 7.5373 7.5479 7.5709 7.5809 7.6246 7.6295 7.6539 7.6651 7.7480 7.7826 8.0119 8.0152 8.2000 8.2145 8.3470 8.3593 8.3839 8.3917 8.4185 8.4802 8.5493 8.5682 8.6535 8.7263 8.8916 8.9032 9.0062 9.0436 9.1189 9.1493 9.2132 9.2327 9.3359 9.3486 9.3636 9.3811 9.5306 9.5348 10.2314 10.2513 10.2994 10.3158 10.8483 10.8503 10.8844 10.8962 10.9663 10.9730 11.0087 11.0131 11.2809 11.2825 11.4351 11.4555 11.5296 11.5464 11.5715 11.5824 11.8264 11.8270 11.8706 11.8767 11.9796 11.9813 12.4649 12.4667 12.4804 12.4839 12.6518 12.6651 12.7426 12.7581 13.2800 13.2836 13.3866 13.3975 13.4262 13.4359 13.4627 13.4664 13.5839 13.5862 13.5962 13.6027 13.7425 13.7737 13.8043 13.8296 13.9804 13.9809 14.1375 14.1417 14.1888 14.1992 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9990 0.9965 0.9782 0.9528 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.2309 0.1585 ( 31663 PWs) bands (ev): -59.5668 -59.5668 -59.5664 -59.5664 -43.7211 -43.7211 -43.7211 -43.7211 -43.7049 -43.7049 -43.7049 -43.7049 -43.6619 -43.6619 -43.6619 -43.6619 -31.6904 -31.6904 -31.6904 -31.6904 -30.7723 -30.7723 -30.7723 -30.7723 -30.5705 -30.5705 -30.5705 -30.5705 -21.3241 -21.3241 -21.3226 -21.3226 -21.2958 -21.2958 -21.2938 -21.2937 -21.2280 -21.2280 -21.2276 -21.2276 -19.2800 -19.2800 -19.2713 -19.2713 -19.2557 -19.2557 -19.2464 -19.2463 -19.2039 -19.2038 -19.2025 -19.2024 -19.1889 -19.1888 -19.1888 -19.1887 -19.1610 -19.1610 -19.1605 -19.1605 -19.0649 -19.0649 -19.0636 -19.0635 -3.2235 -3.2235 -3.0250 -3.0250 -2.2687 -2.2686 -1.9791 -1.9790 -1.7920 -1.7913 -1.7330 -1.7327 -1.7138 -1.7101 -1.6679 -1.6649 -1.5814 -1.5799 -1.5412 -1.5402 -1.5225 -1.5212 -1.5004 -1.4994 5.0926 5.0953 5.4953 5.5202 5.6841 5.7223 5.8256 5.8429 5.8563 5.8596 5.9562 5.9707 6.0022 6.0094 6.0789 6.0857 6.1290 6.1322 6.1840 6.1920 6.7695 6.7758 6.8486 6.8606 7.0482 7.0646 7.1736 7.1862 7.3594 7.3925 7.4671 7.4831 7.5843 7.6143 7.6521 7.6805 7.7371 7.7456 7.7637 7.7770 7.8822 7.9508 8.0503 8.0884 8.1025 8.1189 8.2135 8.2482 8.2710 8.2912 8.4951 8.4992 8.5545 8.5649 8.8225 8.8348 8.9149 8.9325 8.9587 8.9992 9.1006 9.1361 9.1761 9.1997 9.2716 9.2904 9.3830 9.3971 9.4942 9.5074 9.7131 9.7333 10.7020 10.7227 10.8070 10.8250 10.8656 10.8806 11.0203 11.0389 11.0705 11.0775 11.1891 11.2644 11.3023 11.3128 11.4302 11.4693 11.6536 11.6949 11.7357 11.7731 12.0056 12.0220 12.1498 12.1688 12.3123 12.3202 12.4082 12.4219 12.5828 12.5904 12.7269 12.7573 13.3518 13.3548 13.3986 13.4074 13.4427 13.4455 13.4977 13.5084 13.5318 13.5428 13.5793 13.5802 13.8380 13.8661 13.9205 13.9424 13.9570 13.9737 14.0398 14.0609 14.1622 14.1822 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0972 0.0052 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.4619-0.0000 ( 31692 PWs) bands (ev): -59.5672 -59.5672 -59.5667 -59.5667 -43.7163 -43.7163 -43.7163 -43.7163 -43.7085 -43.7085 -43.7084 -43.7084 -43.6632 -43.6632 -43.6632 -43.6632 -31.6905 -31.6905 -31.6904 -31.6904 -30.7724 -30.7724 -30.7723 -30.7723 -30.5706 -30.5706 -30.5706 -30.5706 -21.3144 -21.3144 -21.3105 -21.3104 -21.2919 -21.2919 -21.2862 -21.2862 -21.2460 -21.2459 -21.2442 -21.2442 -19.2848 -19.2847 -19.2781 -19.2780 -19.2437 -19.2436 -19.2393 -19.2393 -19.2084 -19.2084 -19.2055 -19.2054 -19.1645 -19.1645 -19.1561 -19.1561 -19.1450 -19.1450 -19.1427 -19.1427 -19.1131 -19.1131 -19.1067 -19.1067 -2.8656 -2.8656 -2.4581 -2.4581 -2.3358 -2.3354 -2.2103 -2.2099 -2.0031 -2.0030 -1.9162 -1.9161 -1.8259 -1.8259 -1.7448 -1.7448 -1.7362 -1.7361 -1.6521 -1.6518 -1.5861 -1.5856 -1.5422 -1.5422 5.1792 5.1876 5.2994 5.3143 5.3371 5.3377 5.6745 5.6930 5.9167 5.9335 6.2980 6.3022 6.4667 6.4878 6.4971 6.4975 6.6678 6.6681 6.7254 6.7274 6.8656 6.8865 6.8951 6.9227 6.9959 7.0190 7.0502 7.0519 7.1607 7.1679 7.2412 7.2520 7.4031 7.4149 7.5517 7.5691 7.9198 7.9362 7.9683 7.9838 8.0048 8.0223 8.0347 8.0411 8.1827 8.1855 8.2626 8.2729 8.4596 8.4764 8.5082 8.5155 8.6433 8.6440 8.7137 8.7331 8.8156 8.8199 8.8640 8.9111 9.0432 9.0498 9.2261 9.2553 9.2754 9.2816 9.4978 9.5044 9.7410 9.7637 10.0242 10.0590 10.2413 10.2727 10.5264 10.5327 10.5631 10.5809 10.6042 10.6127 10.6953 10.7097 10.7506 10.7510 11.3013 11.3150 11.4019 11.4087 11.4920 11.4932 11.7117 11.7179 11.9423 11.9466 12.0899 12.0955 12.2402 12.2464 12.5196 12.5222 12.7344 12.7464 13.1567 13.1626 13.2169 13.2453 13.3159 13.3190 13.4479 13.4492 13.4649 13.4818 13.6355 13.6365 13.6993 13.7068 13.7530 13.7542 13.7837 13.7974 13.8106 13.8170 13.9358 13.9473 13.9783 13.9786 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9999 0.9999 0.0015 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.4619 0.1585 ( 31706 PWs) bands (ev): -59.5672 -59.5672 -59.5670 -59.5670 -43.7163 -43.7163 -43.7163 -43.7163 -43.7085 -43.7085 -43.7084 -43.7084 -43.6632 -43.6632 -43.6632 -43.6632 -31.6905 -31.6905 -31.6904 -31.6904 -30.7724 -30.7724 -30.7724 -30.7724 -30.5707 -30.5707 -30.5706 -30.5706 -21.3144 -21.3144 -21.3105 -21.3104 -21.2919 -21.2919 -21.2862 -21.2862 -21.2460 -21.2459 -21.2442 -21.2442 -19.2848 -19.2847 -19.2781 -19.2780 -19.2436 -19.2436 -19.2393 -19.2393 -19.2084 -19.2084 -19.2055 -19.2054 -19.1645 -19.1645 -19.1561 -19.1561 -19.1450 -19.1450 -19.1427 -19.1427 -19.1131 -19.1131 -19.1067 -19.1067 -2.8057 -2.8056 -2.6386 -2.6385 -2.2516 -2.2508 -2.1367 -2.1345 -2.0417 -2.0402 -1.8341 -1.8330 -1.8136 -1.8123 -1.7833 -1.7814 -1.7626 -1.7611 -1.6393 -1.6386 -1.6135 -1.6131 -1.5629 -1.5629 5.2223 5.2270 5.2728 5.2783 5.5119 5.5169 5.7735 5.7917 5.9670 5.9915 6.0648 6.0875 6.2312 6.2344 6.3171 6.3316 6.5054 6.5082 6.6004 6.6090 6.8073 6.8098 6.8841 6.8919 7.1179 7.1289 7.1781 7.1985 7.2440 7.2692 7.4097 7.4174 7.6565 7.6851 7.7767 7.7928 7.9117 7.9286 7.9446 7.9840 7.9988 8.0145 8.0758 8.0891 8.1579 8.1875 8.2174 8.2237 8.3839 8.4276 8.5160 8.5320 8.5694 8.5772 8.6128 8.6921 8.7693 8.8166 8.8581 8.8642 9.0675 9.0916 9.2690 9.3380 9.3515 9.3856 9.4278 9.4570 9.6741 9.6960 9.7740 9.8176 10.3285 10.3574 10.4956 10.5059 10.5196 10.5407 10.5464 10.5593 10.7305 10.7455 10.8116 10.8379 11.3518 11.3556 11.3772 11.3919 11.5396 11.5574 11.6264 11.6467 12.0356 12.0512 12.1041 12.1111 12.2703 12.2707 12.4184 12.4233 12.8396 12.8542 13.0494 13.0574 13.2074 13.2174 13.3068 13.3240 13.4066 13.4312 13.5197 13.5388 13.5992 13.6104 13.6365 13.6515 13.6914 13.7224 13.8090 13.8121 13.8924 13.9127 13.9635 13.9651 14.0112 14.0320 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9979 0.9922 0.4436 0.1523 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2000 0.3464-0.0000 ( 31710 PWs) bands (ev): -59.5676 -59.5676 -59.5668 -59.5668 -43.7176 -43.7176 -43.7175 -43.7175 -43.7075 -43.7075 -43.7074 -43.7074 -43.6630 -43.6630 -43.6629 -43.6629 -31.6905 -31.6905 -31.6904 -31.6904 -30.7725 -30.7725 -30.7723 -30.7723 -30.5707 -30.5707 -30.5706 -30.5706 -21.3139 -21.3137 -21.3137 -21.3136 -21.2924 -21.2923 -21.2916 -21.2915 -21.2408 -21.2408 -21.2407 -21.2407 -19.2704 -19.2703 -19.2690 -19.2689 -19.2587 -19.2586 -19.2572 -19.2571 -19.2059 -19.2058 -19.2055 -19.2054 -19.1670 -19.1669 -19.1655 -19.1653 -19.1478 -19.1478 -19.1469 -19.1468 -19.0972 -19.0971 -19.0971 -19.0971 -3.0013 -3.0012 -2.5744 -2.5743 -2.3452 -2.3449 -1.9839 -1.9831 -1.9822 -1.9817 -1.8043 -1.8023 -1.8009 -1.7982 -1.7742 -1.7737 -1.7482 -1.7458 -1.7389 -1.7368 -1.5365 -1.5356 -1.5331 -1.5320 5.1530 5.1558 5.4079 5.4160 5.6156 5.6214 5.7265 5.7370 5.7711 5.7926 6.0351 6.0759 6.1376 6.1662 6.4842 6.5027 6.5208 6.5331 6.6104 6.6208 6.7868 6.8013 6.8394 6.8403 7.0249 7.0551 7.1193 7.1277 7.1583 7.1815 7.3502 7.3523 7.5962 7.6069 7.6631 7.6786 7.7433 7.7513 7.9830 8.0303 8.0630 8.0744 8.1366 8.1664 8.1952 8.2201 8.2575 8.3163 8.4638 8.4672 8.4892 8.5098 8.6561 8.7292 8.7755 8.8100 8.8113 8.8266 8.9633 8.9738 9.0020 9.0179 9.0918 9.0951 9.2118 9.2176 9.3414 9.4397 9.6018 9.6039 10.0110 10.0418 10.2247 10.2560 10.5858 10.5875 10.6221 10.6517 10.7172 10.7236 10.7584 10.7677 10.8531 10.8534 11.3824 11.3903 11.4249 11.4288 11.4421 11.4519 11.7495 11.7520 11.9517 11.9540 12.1213 12.1251 12.1928 12.1977 12.5202 12.5368 12.7852 12.8042 12.8707 12.9045 13.2102 13.2175 13.4029 13.4043 13.4788 13.4916 13.4929 13.5103 13.6360 13.6394 13.7422 13.7426 13.7915 13.7967 13.8866 13.8986 13.9089 13.9228 14.0338 14.0519 14.1735 14.1825 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0001 0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2000 0.3464 0.1585 ( 31707 PWs) bands (ev): -59.5673 -59.5673 -59.5670 -59.5670 -43.7176 -43.7176 -43.7175 -43.7175 -43.7075 -43.7075 -43.7074 -43.7074 -43.6630 -43.6630 -43.6629 -43.6629 -31.6905 -31.6905 -31.6904 -31.6904 -30.7724 -30.7724 -30.7724 -30.7724 -30.5707 -30.5707 -30.5706 -30.5706 -21.3139 -21.3138 -21.3137 -21.3136 -21.2924 -21.2923 -21.2916 -21.2915 -21.2408 -21.2408 -21.2408 -21.2407 -19.2704 -19.2703 -19.2689 -19.2689 -19.2587 -19.2586 -19.2572 -19.2571 -19.2059 -19.2057 -19.2056 -19.2055 -19.1670 -19.1669 -19.1654 -19.1653 -19.1478 -19.1478 -19.1469 -19.1468 -19.0972 -19.0972 -19.0971 -19.0971 -2.9372 -2.9371 -2.7587 -2.7586 -2.1308 -2.1301 -1.9642 -1.9605 -1.9538 -1.9536 -1.8977 -1.8908 -1.8806 -1.8769 -1.8626 -1.8607 -1.6614 -1.6611 -1.6464 -1.6463 -1.5721 -1.5718 -1.5626 -1.5624 5.3141 5.3192 5.4383 5.4471 5.6822 5.6937 5.7018 5.7030 5.7782 5.7869 6.0264 6.0367 6.1221 6.1348 6.1823 6.1946 6.3003 6.3128 6.4098 6.4246 6.7901 6.7999 6.8503 6.8607 7.0902 7.1041 7.2137 7.2295 7.3350 7.3486 7.4532 7.4715 7.7389 7.7679 7.7943 7.8241 7.8870 7.9192 7.9667 7.9716 8.0236 8.0551 8.1185 8.1463 8.1855 8.2065 8.2517 8.2925 8.3414 8.3890 8.4218 8.4353 8.6434 8.6641 8.8160 8.8292 8.9394 8.9712 8.9890 9.0441 9.0625 9.0987 9.1288 9.1355 9.1987 9.2118 9.2700 9.3249 9.4880 9.5000 9.6371 9.6662 10.4213 10.4448 10.5065 10.5408 10.5933 10.6329 10.6652 10.6954 10.8018 10.8502 10.8811 10.9299 11.3545 11.3588 11.3913 11.4022 11.5420 11.5709 11.6572 11.6816 12.0097 12.0202 12.1364 12.1439 12.2396 12.2481 12.4537 12.4608 12.7575 12.7604 12.7782 12.7855 13.2852 13.2880 13.4718 13.4853 13.5018 13.5097 13.6114 13.6233 13.6412 13.6754 13.7032 13.7233 13.7482 13.7533 13.8780 13.8994 13.9345 13.9501 13.9591 13.9718 14.0172 14.0305 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9975 0.9793 0.0765 0.0136 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2000 0.5774-0.0000 ( 31674 PWs) bands (ev): -59.5671 -59.5671 -59.5665 -59.5665 -43.7139 -43.7139 -43.7138 -43.7138 -43.7105 -43.7105 -43.7104 -43.7104 -43.6637 -43.6637 -43.6636 -43.6636 -31.6904 -31.6904 -31.6903 -31.6903 -30.7723 -30.7723 -30.7722 -30.7722 -30.5707 -30.5707 -30.5706 -30.5706 -21.3047 -21.3046 -21.3045 -21.3044 -21.2908 -21.2906 -21.2905 -21.2903 -21.2517 -21.2517 -21.2516 -21.2516 -19.2696 -19.2696 -19.2694 -19.2694 -19.2417 -19.2413 -19.2413 -19.2410 -19.2232 -19.2231 -19.2231 -19.2230 -19.1546 -19.1544 -19.1535 -19.1533 -19.1338 -19.1337 -19.1334 -19.1334 -19.1229 -19.1228 -19.1220 -19.1219 -2.5316 -2.5309 -2.4855 -2.4847 -2.1753 -2.1749 -2.1577 -2.1575 -2.1130 -2.1125 -2.0169 -2.0163 -2.0121 -2.0113 -1.8649 -1.8649 -1.7913 -1.7911 -1.6546 -1.6534 -1.6339 -1.6326 -1.5625 -1.5624 5.3432 5.3457 5.4211 5.4262 5.5286 5.5312 5.7339 5.7342 6.0404 6.0522 6.3128 6.3463 6.3476 6.3749 6.4870 6.5026 6.6070 6.6633 6.6815 6.7144 6.7199 6.7315 6.7506 6.7585 6.7967 6.8319 6.9173 6.9522 7.0926 7.1512 7.2050 7.2110 7.4443 7.5026 7.5159 7.5369 7.9631 7.9822 8.0373 8.0581 8.1275 8.1300 8.1588 8.1937 8.1938 8.1976 8.2904 8.3127 8.3638 8.3644 8.4348 8.4455 8.6326 8.6501 8.6639 8.6783 8.9625 8.9780 9.1308 9.1450 9.1967 9.2207 9.3041 9.3280 9.5185 9.5292 9.6996 9.7986 9.8192 9.8668 9.9304 9.9398 10.2099 10.2287 10.2547 10.2710 10.3845 10.3894 10.4910 10.4948 10.5158 10.5339 10.5717 10.5718 11.3051 11.3108 11.3696 11.3716 11.5092 11.5094 11.6207 11.6237 11.9562 11.9647 11.9748 11.9894 12.4200 12.4259 12.4777 12.4818 12.6757 12.6864 12.8778 12.8833 13.2926 13.3019 13.3389 13.3404 13.3742 13.3765 13.4340 13.4661 13.4819 13.4869 13.6851 13.6875 13.8113 13.8235 13.8371 13.8473 13.9419 13.9508 13.9659 13.9689 14.0533 14.0877 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9998 0.9998 0.5477 0.4926 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2000 0.5774 0.1585 ( 31716 PWs) bands (ev): -59.5673 -59.5673 -59.5672 -59.5672 -43.7139 -43.7139 -43.7138 -43.7138 -43.7105 -43.7105 -43.7104 -43.7104 -43.6637 -43.6637 -43.6636 -43.6636 -31.6905 -31.6905 -31.6905 -31.6905 -30.7724 -30.7724 -30.7724 -30.7724 -30.5707 -30.5707 -30.5706 -30.5706 -21.3047 -21.3046 -21.3045 -21.3044 -21.2907 -21.2906 -21.2904 -21.2903 -21.2517 -21.2517 -21.2516 -21.2516 -19.2696 -19.2696 -19.2695 -19.2694 -19.2416 -19.2414 -19.2412 -19.2411 -19.2232 -19.2231 -19.2231 -19.2230 -19.1546 -19.1545 -19.1535 -19.1534 -19.1338 -19.1338 -19.1334 -19.1334 -19.1229 -19.1228 -19.1220 -19.1219 -2.4873 -2.4848 -2.4514 -2.4475 -2.3190 -2.3141 -2.2958 -2.2925 -2.0387 -2.0386 -1.9563 -1.9562 -1.8771 -1.8765 -1.8699 -1.8694 -1.7143 -1.7136 -1.7064 -1.7057 -1.6905 -1.6901 -1.5996 -1.5995 5.3876 5.3890 5.4431 5.4439 5.6370 5.6397 5.8218 5.8318 6.0217 6.0291 6.1739 6.1821 6.2299 6.2419 6.3932 6.4034 6.4895 6.5077 6.5345 6.5499 6.5946 6.6180 6.6727 6.6824 6.9831 6.9884 7.0287 7.0451 7.2771 7.3031 7.3576 7.3680 7.5133 7.5209 7.5503 7.5652 7.9247 7.9322 8.0376 8.0438 8.0735 8.0895 8.1100 8.1128 8.3200 8.3276 8.3520 8.3735 8.4286 8.4601 8.5073 8.5323 8.6020 8.6339 8.6909 8.7216 8.9868 9.0335 9.1333 9.1673 9.1863 9.2029 9.3299 9.3569 9.5107 9.5444 9.5749 9.5940 9.6354 9.6785 9.8414 9.8436 10.1515 10.1658 10.2585 10.2712 10.3987 10.4123 10.4459 10.4729 10.5687 10.5931 10.6196 10.6434 11.3614 11.3643 11.3969 11.3978 11.4964 11.5014 11.5573 11.5589 11.9816 11.9832 12.0080 12.0145 12.4001 12.4090 12.4476 12.4553 12.7085 12.7165 12.8226 12.8311 13.3210 13.3304 13.4075 13.4086 13.4267 13.4393 13.4978 13.5090 13.5385 13.5499 13.6040 13.6271 13.6914 13.7162 13.7682 13.7819 13.8245 13.8401 13.8462 13.8679 13.9544 13.9697 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9999 0.9999 0.9923 0.9913 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.2309-0.1585 ( 31663 PWs) bands (ev): -59.5668 -59.5668 -59.5664 -59.5664 -43.7211 -43.7211 -43.7211 -43.7211 -43.7049 -43.7049 -43.7049 -43.7049 -43.6619 -43.6619 -43.6619 -43.6619 -31.6904 -31.6904 -31.6904 -31.6904 -30.7723 -30.7723 -30.7723 -30.7723 -30.5705 -30.5705 -30.5705 -30.5705 -21.3241 -21.3241 -21.3226 -21.3226 -21.2958 -21.2958 -21.2938 -21.2937 -21.2281 -21.2280 -21.2276 -21.2276 -19.2800 -19.2800 -19.2713 -19.2713 -19.2557 -19.2557 -19.2464 -19.2464 -19.2039 -19.2038 -19.2025 -19.2024 -19.1889 -19.1888 -19.1888 -19.1887 -19.1610 -19.1610 -19.1605 -19.1605 -19.0649 -19.0649 -19.0636 -19.0635 -3.2235 -3.2235 -3.0250 -3.0250 -2.2687 -2.2686 -1.9791 -1.9790 -1.7920 -1.7913 -1.7330 -1.7327 -1.7138 -1.7101 -1.6679 -1.6649 -1.5814 -1.5799 -1.5412 -1.5402 -1.5225 -1.5212 -1.5004 -1.4994 5.0926 5.0953 5.4953 5.5202 5.6841 5.7223 5.8256 5.8429 5.8563 5.8596 5.9562 5.9707 6.0022 6.0094 6.0789 6.0857 6.1290 6.1322 6.1840 6.1920 6.7695 6.7758 6.8486 6.8606 7.0482 7.0645 7.1736 7.1862 7.3594 7.3925 7.4671 7.4831 7.5843 7.6143 7.6521 7.6805 7.7371 7.7456 7.7637 7.7770 7.8822 7.9508 8.0503 8.0884 8.1025 8.1189 8.2135 8.2482 8.2710 8.2912 8.4951 8.4992 8.5545 8.5649 8.8225 8.8348 8.9149 8.9325 8.9587 8.9992 9.1006 9.1361 9.1761 9.1997 9.2716 9.2904 9.3830 9.3971 9.4942 9.5074 9.7131 9.7333 10.7020 10.7227 10.8070 10.8250 10.8656 10.8806 11.0203 11.0389 11.0705 11.0775 11.1891 11.2644 11.3023 11.3128 11.4302 11.4693 11.6536 11.6949 11.7357 11.7731 12.0056 12.0220 12.1499 12.1689 12.3123 12.3202 12.4082 12.4219 12.5828 12.5904 12.7269 12.7573 13.3518 13.3549 13.3986 13.4074 13.4427 13.4455 13.4977 13.5084 13.5318 13.5428 13.5793 13.5802 13.8380 13.8661 13.9205 13.9424 13.9570 13.9737 14.0398 14.0608 14.1622 14.1821 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0972 0.0052 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.4619-0.1585 ( 31706 PWs) bands (ev): -59.5672 -59.5672 -59.5670 -59.5670 -43.7163 -43.7163 -43.7163 -43.7163 -43.7085 -43.7085 -43.7084 -43.7084 -43.6632 -43.6632 -43.6632 -43.6632 -31.6905 -31.6905 -31.6904 -31.6904 -30.7724 -30.7724 -30.7724 -30.7724 -30.5707 -30.5707 -30.5706 -30.5706 -21.3144 -21.3144 -21.3105 -21.3104 -21.2919 -21.2919 -21.2862 -21.2862 -21.2460 -21.2459 -21.2442 -21.2442 -19.2848 -19.2847 -19.2781 -19.2780 -19.2436 -19.2436 -19.2393 -19.2393 -19.2084 -19.2084 -19.2055 -19.2054 -19.1645 -19.1645 -19.1561 -19.1561 -19.1450 -19.1450 -19.1427 -19.1427 -19.1131 -19.1131 -19.1067 -19.1067 -2.8057 -2.8056 -2.6386 -2.6385 -2.2516 -2.2508 -2.1367 -2.1345 -2.0417 -2.0402 -1.8341 -1.8330 -1.8136 -1.8123 -1.7833 -1.7814 -1.7626 -1.7611 -1.6393 -1.6386 -1.6135 -1.6131 -1.5629 -1.5629 5.2223 5.2270 5.2728 5.2783 5.5119 5.5169 5.7735 5.7917 5.9670 5.9915 6.0648 6.0875 6.2312 6.2344 6.3171 6.3316 6.5054 6.5082 6.6004 6.6090 6.8073 6.8098 6.8841 6.8919 7.1179 7.1289 7.1781 7.1985 7.2440 7.2692 7.4097 7.4174 7.6565 7.6851 7.7767 7.7928 7.9117 7.9286 7.9446 7.9840 7.9988 8.0145 8.0758 8.0891 8.1579 8.1875 8.2174 8.2237 8.3839 8.4276 8.5160 8.5320 8.5694 8.5771 8.6128 8.6921 8.7693 8.8166 8.8581 8.8642 9.0675 9.0916 9.2690 9.3380 9.3515 9.3856 9.4278 9.4570 9.6741 9.6960 9.7740 9.8176 10.3285 10.3574 10.4955 10.5059 10.5196 10.5407 10.5464 10.5593 10.7305 10.7455 10.8116 10.8379 11.3518 11.3556 11.3772 11.3919 11.5396 11.5574 11.6264 11.6467 12.0356 12.0512 12.1041 12.1111 12.2703 12.2707 12.4184 12.4233 12.8396 12.8542 13.0494 13.0574 13.2074 13.2174 13.3068 13.3240 13.4066 13.4312 13.5197 13.5388 13.5992 13.6104 13.6365 13.6515 13.6913 13.7224 13.8091 13.8121 13.8924 13.9127 13.9635 13.9651 14.0113 14.0321 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9979 0.9922 0.4436 0.1523 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 11.6233 ev ! total energy = -1301.90644266 Ry Harris-Foulkes estimate = -1301.90644266 Ry estimated scf accuracy < 3.6E-09 Ry The total energy is the sum of the following terms: one-electron contribution = -488.19661542 Ry hartree contribution = 319.03562753 Ry xc contribution = -229.39781194 Ry ewald contribution = -903.34712292 Ry smearing contrib. (-TS) = -0.00051991 Ry convergence has been achieved in 19 iterations Writing output data file Nb3CrSe6.save init_run : 13.40s CPU 8.94s WALL ( 1 calls) electrons : 538.55s CPU 390.98s WALL ( 1 calls) Called by init_run: wfcinit : 11.65s CPU 7.91s WALL ( 1 calls) potinit : 0.31s CPU 0.15s WALL ( 1 calls) Called by electrons: c_bands : 423.28s CPU 330.47s WALL ( 19 calls) sum_band : 104.94s CPU 54.77s WALL ( 19 calls) v_of_rho : 0.41s CPU 0.21s WALL ( 20 calls) v_h : 0.03s CPU 0.02s WALL ( 20 calls) v_xc : 0.38s CPU 0.19s WALL ( 20 calls) newd : 9.62s CPU 5.37s WALL ( 20 calls) mix_rho : 0.40s CPU 0.20s WALL ( 19 calls) Called by c_bands: init_us_2 : 1.87s CPU 0.99s WALL ( 468 calls) cegterg : 401.07s CPU 318.84s WALL ( 228 calls) Called by sum_band: sum_band:bec : 7.39s CPU 3.76s WALL ( 228 calls) addusdens : 2.88s CPU 2.03s WALL ( 19 calls) Called by *egterg: h_psi : 270.07s CPU 189.25s WALL ( 974 calls) s_psi : 20.36s CPU 20.31s WALL ( 974 calls) g_psi : 0.48s CPU 0.47s WALL ( 734 calls) cdiaghg : 58.24s CPU 58.39s WALL ( 962 calls) cegterg:over : 19.78s CPU 19.71s WALL ( 734 calls) cegterg:upda : 15.28s CPU 15.41s WALL ( 734 calls) cegterg:last : 8.21s CPU 8.23s WALL ( 240 calls) cdiaghg:chol : 2.90s CPU 3.01s WALL ( 962 calls) cdiaghg:inve : 2.26s CPU 2.29s WALL ( 962 calls) cdiaghg:para : 4.96s CPU 4.89s WALL ( 1924 calls) Called by h_psi: h_psi:vloc : 226.14s CPU 146.63s WALL ( 974 calls) h_psi:vnl : 42.12s CPU 41.27s WALL ( 974 calls) add_vuspsi : 20.00s CPU 19.93s WALL ( 974 calls) General routines calbec : 45.64s CPU 33.24s WALL ( 1202 calls) fft : 1.11s CPU 0.58s WALL ( 376 calls) fftw : 279.05s CPU 171.82s WALL ( 574992 calls) Parallel routines fft_scatter : 146.78s CPU 100.54s WALL ( 575368 calls) PWSCF : 9m26.16s CPU 6m57.82s WALL This run was terminated on: 3:13:16 22Mar2017 =------------------------------------------------------------------------------= JOB DONE. =------------------------------------------------------------------------------=