Program PWSCF v.5.4.0 starts on 3Aug2017 at 19:22:49 This program is part of the open-source Quantum ESPRESSO suite for quantum simulation of materials; please cite "P. Giannozzi et al., J. Phys.:Condens. Matter 21 395502 (2009); URL http://www.quantum-espresso.org", in publications or presentations arising from this work. More details at http://www.quantum-espresso.org/quote Parallel version (MPI & OpenMP), running on 72 processor cores Number of MPI processes: 36 Threads/MPI process: 2 R & G space division: proc/nbgrp/npool/nimage = 36 Waiting for input... Reading input from standard input Current dimensions of program PWSCF are: Max number of different atomic species (ntypx) = 10 Max number of k-points (npk) = 40000 Max angular momentum in pseudopotentials (lmaxx) = 3 file Mo.rel-pbe-spn-rrkjus_psl.1.0.0.UPF: wavefunction(s) 4S renormalized Subspace diagonalization in iterative solution of the eigenvalue problem: one sub-group per band group will be used scalapack distributed-memory algorithm (size of sub-group: 4* 4 procs) Parallelization info -------------------- sticks: dense smooth PW G-vecs: dense smooth PW Min 149 97 26 9679 5075 715 Max 150 98 27 9684 5105 718 Sum 5385 3509 949 348513 183263 25789 bravais-lattice index = 14 lattice parameter (alat) = 13.0958 a.u. unit-cell volume = 3836.1197 (a.u.)^3 number of atoms/cell = 22 number of atomic types = 3 number of electrons = 164.00 number of Kohn-Sham states= 196 kinetic-energy cutoff = 50.0000 Ry charge density cutoff = 307.0000 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)= 13.095801 celldm(2)= 1.290476 celldm(3)= 1.365657 celldm(4)= -0.189438 celldm(5)= -0.104008 celldm(6)= -0.100188 crystal axes: (cart. coord. in units of alat) a(1) = ( 1.000000 0.000000 0.000000 ) a(2) = ( -0.129290 1.283983 0.000000 ) a(3) = ( -0.142039 -0.274318 1.330260 ) reciprocal axes: (cart. coord. in units 2 pi/alat) b(1) = ( 1.000000 0.100695 0.127540 ) b(2) = ( 0.000000 0.778826 0.160605 ) b(3) = ( 0.000000 0.000000 0.751733 ) PseudoPot. # 1 for Cl read from file: /users/gautes/Pseudo/Cl.rel-pbe-n-rrkjus_psl.1.0.0.UPF MD5 check sum: 689bc0dc0caaad1d61892f37b0005eca Pseudo is Ultrasoft + core correction, Zval = 7.0 Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9656 Using radial grid of 1157 points, 10 beta functions with: l(1) = 0 l(2) = 0 l(3) = 1 l(4) = 1 l(5) = 1 l(6) = 1 l(7) = 2 l(8) = 2 l(9) = 2 l(10) = 2 Q(r) pseudized with 0 coefficients PseudoPot. # 2 for Mo read from file: /users/gautes/Pseudo/Mo.rel-pbe-spn-rrkjus_psl.1.0.0.UPF MD5 check sum: 20113fa3d0a6ce27e798500ceb8a7ae4 Pseudo is Ultrasoft + core correction, Zval = 14.0 Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9656 Using radial grid of 1229 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 P read from file: /users/gautes/Pseudo/P.rel-pbe-n-rrkjus_psl.1.0.0.UPF MD5 check sum: 667ec27f6326587e4f0d1734a2230026 Pseudo is Ultrasoft + core correction, Zval = 5.0 Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9656 Using radial grid of 1147 points, 10 beta functions with: l(1) = 0 l(2) = 0 l(3) = 1 l(4) = 1 l(5) = 1 l(6) = 1 l(7) = 2 l(8) = 2 l(9) = 2 l(10) = 2 Q(r) pseudized with 0 coefficients atomic species valence mass pseudopotential Cl 7.00 35.45300 Cl( 1.00) Mo 14.00 95.94000 Mo( 1.00) P 5.00 30.97380 P( 1.00) 2 Sym. Ops., with inversion, 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 ) isym = 2 inversion cryst. s( 2) = ( -1 0 0 ) ( 0 -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 ) double point group C_i (-1) there are 4 classes and 2 irreducible representations the character table: E -E i -i G_2+ 1.00 -1.00 1.00 -1.00 G_2- 1.00 -1.00 -1.00 1.00 the symmetry operations in each class and the name of the first element: E 1 identity -E -1 identity E i 2 inversion -i -2 inversion E Cartesian axes number of k points= 19 Fermi-Dirac smearing, width (Ry)= 0.0010 cart. coord. in units 2pi/alat k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0277778 k( 2) = ( 0.0000000 0.0000000 0.2505775), wk = 0.0555556 k( 3) = ( 0.0000000 0.2596088 0.0535350), wk = 0.0555556 k( 4) = ( 0.0000000 0.2596088 0.3041125), wk = 0.0555556 k( 5) = ( 0.0000000 0.2596088 -0.1970426), wk = 0.0555556 k( 6) = ( 0.2500000 0.0251737 0.0318850), wk = 0.0555556 k( 7) = ( 0.2500000 0.0251737 0.2824625), wk = 0.0555556 k( 8) = ( 0.2500000 0.0251737 -0.2186926), wk = 0.0555556 k( 9) = ( 0.2500000 0.2847825 0.0854200), wk = 0.0555556 k( 10) = ( 0.2500000 0.2847825 0.3359975), wk = 0.0555556 k( 11) = ( 0.2500000 0.2847825 -0.1651576), wk = 0.0555556 k( 12) = ( 0.2500000 -0.2344351 -0.0216500), wk = 0.0555556 k( 13) = ( 0.2500000 -0.2344351 0.2289275), wk = 0.0555556 k( 14) = ( 0.2500000 -0.2344351 -0.2722275), wk = 0.0555556 k( 15) = ( -0.5000000 -0.0503474 -0.0637699), wk = 0.0277778 k( 16) = ( -0.5000000 -0.0503474 0.1868076), wk = 0.0555556 k( 17) = ( -0.5000000 0.2092614 -0.0102350), wk = 0.0555556 k( 18) = ( -0.5000000 0.2092614 0.2403426), wk = 0.0555556 k( 19) = ( -0.5000000 0.2092614 -0.2608125), wk = 0.0555556 cryst. coord. k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0277778 k( 2) = ( 0.0000000 0.0000000 0.3333333), wk = 0.0555556 k( 3) = ( 0.0000000 0.3333333 0.0000000), wk = 0.0555556 k( 4) = ( 0.0000000 0.3333333 0.3333333), wk = 0.0555556 k( 5) = ( 0.0000000 0.3333333 -0.3333333), wk = 0.0555556 k( 6) = ( 0.2500000 0.0000000 -0.0000000), wk = 0.0555556 k( 7) = ( 0.2500000 0.0000000 0.3333333), wk = 0.0555556 k( 8) = ( 0.2500000 0.0000000 -0.3333333), wk = 0.0555556 k( 9) = ( 0.2500000 0.3333333 -0.0000000), wk = 0.0555556 k( 10) = ( 0.2500000 0.3333333 0.3333333), wk = 0.0555556 k( 11) = ( 0.2500000 0.3333333 -0.3333333), wk = 0.0555556 k( 12) = ( 0.2500000 -0.3333333 0.0000000), wk = 0.0555556 k( 13) = ( 0.2500000 -0.3333333 0.3333333), wk = 0.0555556 k( 14) = ( 0.2500000 -0.3333333 -0.3333333), wk = 0.0555556 k( 15) = ( -0.5000000 0.0000000 0.0000000), wk = 0.0277778 k( 16) = ( -0.5000000 0.0000000 0.3333333), wk = 0.0555556 k( 17) = ( -0.5000000 0.3333333 0.0000000), wk = 0.0555556 k( 18) = ( -0.5000000 0.3333333 0.3333333), wk = 0.0555556 k( 19) = ( -0.5000000 0.3333333 -0.3333333), wk = 0.0555556 Dense grid: 348513 G-vectors FFT dimensions: ( 75, 96, 100) Smooth grid: 183263 G-vectors FFT dimensions: ( 60, 80, 81) Largest allocated arrays est. size (Mb) dimensions Kohn-Sham Wavefunctions 3.95 Mb ( 1320, 196) NL pseudopotentials 7.53 Mb ( 660, 748) Each V/rho on FFT grid 0.33 Mb ( 21600) Each G-vector array 0.07 Mb ( 9680) G-vector shells 0.07 Mb ( 9568) Largest temporary arrays est. size (Mb) dimensions Auxiliary wavefunctions 15.79 Mb ( 1320, 784) Each subspace H/S matrix 0.59 Mb ( 196, 196) Each matrix 4.47 Mb ( 748, 2, 196) Arrays for rho mixing 2.64 Mb ( 21600, 8) Check: negative/imaginary core charge= -0.000002 0.000000 Initial potential from superposition of free atoms starting charge 163.99777, renormalised to 164.00000 Starting wfc are 200 randomized atomic wfcs total cpu time spent up to now is 19.1 secs per-process dynamical memory: 6.4 Mb Self-consistent Calculation iteration # 1 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.00E-02, avg # of iterations = 4.0 Threshold (ethr) on eigenvalues was too large: Diagonalizing with lowered threshold Davidson diagonalization with overlap ethr = 5.32E-04, avg # of iterations = 2.0 total cpu time spent up to now is 106.5 secs total energy = -930.87982497 Ry Harris-Foulkes estimate = -931.48425811 Ry estimated scf accuracy < 0.87095792 Ry iteration # 2 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 5.31E-04, avg # of iterations = 2.0 total cpu time spent up to now is 156.2 secs total energy = -930.88529745 Ry Harris-Foulkes estimate = -931.37068016 Ry estimated scf accuracy < 0.97892713 Ry iteration # 3 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 5.31E-04, avg # of iterations = 2.1 total cpu time spent up to now is 200.2 secs total energy = -930.68856154 Ry Harris-Foulkes estimate = -931.32517100 Ry estimated scf accuracy < 3.77608476 Ry iteration # 4 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 5.31E-04, avg # of iterations = 2.0 total cpu time spent up to now is 237.2 secs total energy = -931.17032698 Ry Harris-Foulkes estimate = -931.21043549 Ry estimated scf accuracy < 0.15060574 Ry iteration # 5 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 9.18E-05, avg # of iterations = 2.0 total cpu time spent up to now is 274.2 secs total energy = -931.17515404 Ry Harris-Foulkes estimate = -931.19044770 Ry estimated scf accuracy < 0.06769380 Ry iteration # 6 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 4.13E-05, avg # of iterations = 1.4 total cpu time spent up to now is 309.9 secs total energy = -931.17643913 Ry Harris-Foulkes estimate = -931.18405171 Ry estimated scf accuracy < 0.04727243 Ry iteration # 7 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.88E-05, avg # of iterations = 1.0 total cpu time spent up to now is 345.1 secs total energy = -931.17681331 Ry Harris-Foulkes estimate = -931.17907847 Ry estimated scf accuracy < 0.01826134 Ry iteration # 8 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.11E-05, avg # of iterations = 1.0 total cpu time spent up to now is 380.5 secs total energy = -931.17564314 Ry Harris-Foulkes estimate = -931.17737559 Ry estimated scf accuracy < 0.01003048 Ry iteration # 9 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 6.12E-06, avg # of iterations = 1.0 total cpu time spent up to now is 415.7 secs total energy = -931.17545775 Ry Harris-Foulkes estimate = -931.17599075 Ry estimated scf accuracy < 0.00365131 Ry iteration # 10 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.23E-06, avg # of iterations = 1.2 total cpu time spent up to now is 451.9 secs total energy = -931.17515463 Ry Harris-Foulkes estimate = -931.17555957 Ry estimated scf accuracy < 0.00172882 Ry iteration # 11 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.05E-06, avg # of iterations = 2.0 total cpu time spent up to now is 488.9 secs total energy = -931.17514874 Ry Harris-Foulkes estimate = -931.17526327 Ry estimated scf accuracy < 0.00038924 Ry iteration # 12 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.37E-07, avg # of iterations = 2.1 total cpu time spent up to now is 528.2 secs total energy = -931.17519896 Ry Harris-Foulkes estimate = -931.17520395 Ry estimated scf accuracy < 0.00001590 Ry iteration # 13 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 9.69E-09, avg # of iterations = 3.0 total cpu time spent up to now is 575.8 secs total energy = -931.17520355 Ry Harris-Foulkes estimate = -931.17520488 Ry estimated scf accuracy < 0.00000425 Ry iteration # 14 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.59E-09, avg # of iterations = 2.0 total cpu time spent up to now is 613.7 secs total energy = -931.17520396 Ry Harris-Foulkes estimate = -931.17520436 Ry estimated scf accuracy < 0.00000123 Ry iteration # 15 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 7.49E-10, avg # of iterations = 2.0 total cpu time spent up to now is 650.8 secs total energy = -931.17520417 Ry Harris-Foulkes estimate = -931.17520421 Ry estimated scf accuracy < 0.00000012 Ry iteration # 16 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 7.04E-11, avg # of iterations = 2.0 total cpu time spent up to now is 693.5 secs total energy = -931.17520419 Ry Harris-Foulkes estimate = -931.17520420 Ry estimated scf accuracy < 0.00000006 Ry iteration # 17 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.90E-11, avg # of iterations = 2.0 total cpu time spent up to now is 732.2 secs total energy = -931.17520419 Ry Harris-Foulkes estimate = -931.17520420 Ry estimated scf accuracy < 0.00000001 Ry iteration # 18 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 6.89E-12, avg # of iterations = 2.0 total cpu time spent up to now is 770.6 secs End of self-consistent calculation k = 0.0000 0.0000 0.0000 ( 22889 PWs) bands (ev): -57.5961 -57.5961 -57.5952 -57.5952 -33.4018 -33.4018 -33.3968 -33.3968 -30.9708 -30.9708 -30.9638 -30.9638 -30.8381 -30.8381 -30.8312 -30.8312 -16.2438 -16.2438 -16.2127 -16.2127 -13.8465 -13.8465 -13.8153 -13.8153 -13.7989 -13.7989 -13.7852 -13.7852 -13.7600 -13.7600 -13.7469 -13.7469 -11.5343 -11.5343 -11.0723 -11.0723 -10.9202 -10.9202 -10.7997 -10.7997 -10.6791 -10.6791 -10.6342 -10.6342 -10.5481 -10.5481 -10.5338 -10.5338 -10.4904 -10.4904 -10.4756 -10.4756 -7.6414 -7.6414 -7.5516 -7.5516 -4.3762 -4.3762 -4.3733 -4.3733 -4.3076 -4.3076 -4.2899 -4.2899 -4.2800 -4.2800 -4.2585 -4.2585 -1.6854 -1.6854 -1.5515 -1.5515 -1.5220 -1.5220 -1.5006 -1.5006 -1.4298 -1.4298 -1.4194 -1.4194 -1.2103 -1.2103 -1.1951 -1.1951 -1.1291 -1.1291 -1.0513 -1.0513 -0.9363 -0.9363 -0.8243 -0.8243 -0.7895 -0.7895 -0.7194 -0.7194 -0.6069 -0.6069 -0.4678 -0.4678 -0.3738 -0.3738 -0.3480 -0.3480 -0.3026 -0.3026 -0.1164 -0.1164 -0.0468 -0.0468 -0.0013 -0.0013 0.0714 0.0714 0.0931 0.0931 0.2199 0.2199 0.2200 0.2200 0.3373 0.3373 0.3986 0.3986 0.4774 0.4774 0.5821 0.5821 0.8050 0.8050 0.8907 0.8907 1.0853 1.0853 1.3374 1.3374 1.4297 1.4297 1.5035 1.5035 1.7771 1.7771 1.8344 1.8344 1.8920 1.8920 2.0049 2.0049 2.0394 2.0394 2.0577 2.0577 2.0982 2.0982 2.1362 2.1362 2.1798 2.1798 2.3139 2.3139 4.5221 4.5221 4.6064 4.6064 4.6293 4.6293 4.6871 4.6871 4.7530 4.7530 4.8457 4.8457 5.3147 5.3147 5.3723 5.3723 6.4810 6.4810 6.6232 6.6232 6.6512 6.6512 6.6637 6.6637 6.7102 6.7102 6.7711 6.7711 6.9489 6.9489 7.1980 7.1980 7.3052 7.3052 7.5652 7.5652 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 0.9996 0.9996 0.8416 0.8416 0.4961 0.4961 0.0138 0.0138 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 k = 0.0000 0.0000 0.2506 ( 22901 PWs) bands (ev): -57.5961 -57.5961 -57.5953 -57.5953 -33.4018 -33.4018 -33.3968 -33.3968 -30.9708 -30.9708 -30.9638 -30.9638 -30.8381 -30.8381 -30.8312 -30.8312 -16.2361 -16.2361 -16.2205 -16.2205 -13.8361 -13.8361 -13.8186 -13.8186 -13.8044 -13.8044 -13.7834 -13.7834 -13.7600 -13.7600 -13.7512 -13.7512 -11.5308 -11.5308 -11.0716 -11.0716 -10.9294 -10.9294 -10.7914 -10.7914 -10.6808 -10.6808 -10.6388 -10.6388 -10.5418 -10.5418 -10.5258 -10.5258 -10.5028 -10.5028 -10.4727 -10.4727 -7.6203 -7.6203 -7.5741 -7.5741 -4.3908 -4.3908 -4.3626 -4.3626 -4.3383 -4.3383 -4.3111 -4.3111 -4.2488 -4.2488 -4.2403 -4.2403 -1.6683 -1.6683 -1.6152 -1.6152 -1.5486 -1.5486 -1.5120 -1.5120 -1.3919 -1.3919 -1.3235 -1.3235 -1.2391 -1.2391 -1.2072 -1.2072 -1.1632 -1.1632 -1.0474 -1.0474 -0.9470 -0.9470 -0.8955 -0.8955 -0.7566 -0.7566 -0.6568 -0.6568 -0.5340 -0.5340 -0.4234 -0.4234 -0.4146 -0.4146 -0.3130 -0.3130 -0.1872 -0.1872 -0.1391 -0.1391 -0.0984 -0.0984 -0.0622 -0.0622 -0.0139 -0.0139 0.0763 0.0763 0.1307 0.1307 0.2850 0.2850 0.3288 0.3288 0.4619 0.4619 0.5249 0.5249 0.5841 0.5841 0.7901 0.7901 0.9035 0.9035 1.0867 1.0867 1.3238 1.3238 1.4681 1.4681 1.5200 1.5200 1.7679 1.7679 1.8045 1.8045 1.8458 1.8458 1.9717 1.9717 2.0318 2.0318 2.0505 2.0505 2.0839 2.0839 2.1463 2.1463 2.2018 2.2018 2.3107 2.3107 4.5185 4.5185 4.5828 4.5828 4.6180 4.6180 4.7098 4.7098 4.7446 4.7446 4.8554 4.8554 5.3390 5.3390 5.3702 5.3702 6.5053 6.5053 6.6033 6.6033 6.6285 6.6285 6.6558 6.6558 6.6756 6.6756 6.7746 6.7746 6.9799 6.9799 7.2226 7.2226 7.2319 7.2319 7.5942 7.5942 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 0.9997 0.9997 0.9678 0.9678 0.6927 0.6927 0.0026 0.0026 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.2596 0.0535 ( 22923 PWs) bands (ev): -57.5962 -57.5962 -57.5953 -57.5953 -33.4018 -33.4018 -33.3968 -33.3968 -30.9708 -30.9708 -30.9639 -30.9639 -30.8381 -30.8381 -30.8312 -30.8312 -16.2387 -16.2387 -16.2177 -16.2177 -13.8340 -13.8340 -13.8168 -13.8168 -13.8009 -13.8009 -13.7940 -13.7940 -13.7629 -13.7629 -13.7459 -13.7459 -11.5276 -11.5276 -11.0729 -11.0729 -10.9354 -10.9354 -10.7763 -10.7763 -10.6751 -10.6751 -10.6458 -10.6458 -10.5770 -10.5770 -10.5279 -10.5279 -10.5108 -10.5108 -10.4356 -10.4356 -7.6260 -7.6260 -7.5713 -7.5713 -4.3812 -4.3812 -4.3724 -4.3724 -4.3294 -4.3294 -4.2876 -4.2876 -4.2627 -4.2627 -4.2479 -4.2479 -1.6893 -1.6893 -1.5889 -1.5889 -1.5602 -1.5602 -1.5103 -1.5103 -1.4048 -1.4048 -1.3662 -1.3662 -1.2852 -1.2852 -1.2294 -1.2294 -1.1075 -1.1075 -1.0163 -1.0163 -0.9197 -0.9197 -0.8294 -0.8294 -0.7665 -0.7665 -0.7020 -0.7020 -0.5811 -0.5811 -0.5153 -0.5153 -0.3439 -0.3439 -0.3014 -0.3014 -0.2311 -0.2311 -0.1427 -0.1427 -0.1065 -0.1065 -0.0405 -0.0405 0.0707 0.0707 0.1081 0.1081 0.2563 0.2563 0.3091 0.3091 0.3373 0.3373 0.3604 0.3604 0.4386 0.4386 0.5343 0.5343 0.8063 0.8063 1.0601 1.0601 1.1078 1.1078 1.3233 1.3233 1.3962 1.3962 1.4827 1.4827 1.6993 1.6993 1.7973 1.7973 1.8470 1.8470 1.9535 1.9535 2.0217 2.0217 2.0469 2.0469 2.1000 2.1000 2.1463 2.1463 2.1809 2.1809 2.3282 2.3282 4.5218 4.5218 4.6102 4.6102 4.6355 4.6355 4.6602 4.6602 4.7781 4.7781 4.8600 4.8600 5.3746 5.3746 5.4057 5.4057 6.4876 6.4876 6.5706 6.5706 6.5843 6.5843 6.6835 6.6835 6.7451 6.7451 6.7738 6.7738 6.9849 6.9849 7.2036 7.2036 7.3401 7.3401 7.5208 7.5208 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 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0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.2596 0.3041 ( 22934 PWs) bands (ev): -57.5962 -57.5962 -57.5953 -57.5953 -33.4018 -33.4018 -33.3968 -33.3968 -30.9708 -30.9708 -30.9638 -30.9638 -30.8381 -30.8381 -30.8312 -30.8312 -16.2318 -16.2318 -16.2246 -16.2246 -13.8372 -13.8372 -13.8133 -13.8133 -13.8070 -13.8070 -13.7869 -13.7869 -13.7621 -13.7621 -13.7488 -13.7488 -11.5247 -11.5247 -11.0722 -11.0722 -10.9411 -10.9411 -10.7682 -10.7682 -10.6759 -10.6759 -10.6465 -10.6465 -10.5804 -10.5804 -10.5363 -10.5363 -10.5070 -10.5070 -10.4302 -10.4302 -7.6081 -7.6081 -7.5906 -7.5906 -4.3912 -4.3912 -4.3735 -4.3735 -4.3253 -4.3253 -4.3074 -4.3074 -4.2539 -4.2539 -4.2364 -4.2364 -1.6955 -1.6955 -1.6038 -1.6038 -1.5766 -1.5766 -1.4723 -1.4723 -1.4577 -1.4577 -1.3614 -1.3614 -1.2527 -1.2527 -1.1665 -1.1665 -1.1170 -1.1170 -1.0745 -1.0745 -0.8845 -0.8845 -0.8563 -0.8563 -0.7555 -0.7555 -0.7027 -0.7027 -0.5450 -0.5450 -0.4536 -0.4536 -0.3671 -0.3671 -0.3247 -0.3247 -0.2002 -0.2002 -0.1392 -0.1392 -0.1083 -0.1083 -0.0261 -0.0261 0.0074 0.0074 0.0797 0.0797 0.2254 0.2254 0.2692 0.2692 0.3533 0.3533 0.4272 0.4272 0.5100 0.5100 0.5287 0.5287 0.7812 0.7812 1.0514 1.0514 1.0880 1.0880 1.3187 1.3187 1.4339 1.4339 1.4753 1.4753 1.6572 1.6572 1.7957 1.7957 1.8347 1.8347 1.9350 1.9350 2.0350 2.0350 2.0503 2.0503 2.0896 2.0896 2.1415 2.1415 2.2092 2.2092 2.3108 2.3108 4.5167 4.5167 4.5807 4.5807 4.6340 4.6340 4.6967 4.6967 4.7644 4.7644 4.8723 4.8723 5.3728 5.3728 5.4049 5.4049 6.5014 6.5014 6.5300 6.5300 6.5901 6.5901 6.6833 6.6833 6.7538 6.7538 6.7795 6.7795 6.9697 6.9697 7.2373 7.2373 7.3226 7.3226 7.4548 7.4548 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 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0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.2596-0.1970 ( 22890 PWs) bands (ev): -57.5961 -57.5961 -57.5953 -57.5953 -33.4018 -33.4018 -33.3968 -33.3968 -30.9708 -30.9708 -30.9638 -30.9638 -30.8381 -30.8381 -30.8312 -30.8312 -16.2378 -16.2378 -16.2185 -16.2185 -13.8475 -13.8475 -13.8151 -13.8151 -13.7953 -13.7953 -13.7887 -13.7887 -13.7595 -13.7595 -13.7492 -13.7492 -11.5251 -11.5251 -11.0721 -11.0721 -10.9381 -10.9381 -10.7717 -10.7717 -10.6749 -10.6749 -10.6487 -10.6487 -10.5788 -10.5788 -10.5393 -10.5393 -10.5011 -10.5011 -10.4327 -10.4327 -7.6309 -7.6309 -7.5682 -7.5682 -4.3881 -4.3881 -4.3789 -4.3789 -4.3132 -4.3132 -4.2995 -4.2995 -4.2690 -4.2690 -4.2388 -4.2388 -1.6551 -1.6551 -1.6283 -1.6283 -1.5547 -1.5547 -1.4893 -1.4893 -1.4407 -1.4407 -1.3863 -1.3863 -1.2474 -1.2474 -1.2093 -1.2093 -1.1519 -1.1519 -1.0235 -1.0235 -0.8893 -0.8893 -0.8503 -0.8503 -0.7582 -0.7582 -0.6916 -0.6916 -0.5650 -0.5650 -0.4750 -0.4750 -0.3772 -0.3772 -0.2576 -0.2576 -0.2088 -0.2088 -0.1320 -0.1320 -0.0818 -0.0818 -0.0327 -0.0327 0.0037 0.0037 0.0834 0.0834 0.1898 0.1898 0.2831 0.2831 0.3738 0.3738 0.3853 0.3853 0.4826 0.4826 0.5432 0.5432 0.7732 0.7732 1.0573 1.0573 1.1074 1.1074 1.3259 1.3259 1.4216 1.4216 1.4586 1.4586 1.6314 1.6314 1.7929 1.7929 1.8554 1.8554 1.9522 1.9522 2.0323 2.0323 2.0829 2.0829 2.0990 2.0990 2.1636 2.1636 2.2081 2.2081 2.2798 2.2798 4.5037 4.5037 4.5848 4.5848 4.6310 4.6310 4.7089 4.7089 4.7649 4.7649 4.8648 4.8648 5.3553 5.3553 5.4067 5.4067 6.4869 6.4869 6.5177 6.5177 6.6443 6.6443 6.6485 6.6485 6.7764 6.7764 6.8039 6.8039 6.9317 6.9317 7.2399 7.2399 7.2625 7.2625 7.5195 7.5195 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 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0.0000 0.0000 0.0000 k = 0.2500 0.0252 0.0319 ( 22858 PWs) bands (ev): -57.5961 -57.5961 -57.5952 -57.5952 -33.4017 -33.4017 -33.3968 -33.3968 -30.9708 -30.9708 -30.9638 -30.9638 -30.8381 -30.8381 -30.8312 -30.8312 -16.2417 -16.2417 -16.2111 -16.2111 -13.8452 -13.8452 -13.8143 -13.8143 -13.8007 -13.8007 -13.7844 -13.7844 -13.7669 -13.7669 -13.7526 -13.7526 -11.5063 -11.5063 -11.0810 -11.0810 -10.9163 -10.9163 -10.7970 -10.7970 -10.6890 -10.6890 -10.6457 -10.6457 -10.5532 -10.5532 -10.5374 -10.5374 -10.4924 -10.4924 -10.4781 -10.4781 -7.6320 -7.6320 -7.5351 -7.5351 -4.3751 -4.3751 -4.3604 -4.3604 -4.3236 -4.3236 -4.3016 -4.3016 -4.2695 -4.2695 -4.2505 -4.2505 -1.6517 -1.6517 -1.5563 -1.5563 -1.5104 -1.5104 -1.4787 -1.4787 -1.4248 -1.4248 -1.3703 -1.3703 -1.2854 -1.2854 -1.2460 -1.2460 -1.1631 -1.1631 -1.0541 -1.0541 -0.8982 -0.8982 -0.8301 -0.8301 -0.8146 -0.8146 -0.6945 -0.6945 -0.5356 -0.5356 -0.4493 -0.4493 -0.3646 -0.3646 -0.2564 -0.2564 -0.2206 -0.2206 -0.1387 -0.1387 -0.1092 -0.1092 -0.0368 -0.0368 0.0266 0.0266 0.0814 0.0814 0.2058 0.2058 0.3109 0.3109 0.3728 0.3728 0.4307 0.4307 0.5132 0.5132 0.5822 0.5822 0.7489 0.7489 0.8738 0.8738 1.0564 1.0564 1.2950 1.2950 1.4157 1.4157 1.5118 1.5118 1.6390 1.6390 1.7724 1.7724 1.8702 1.8702 1.9234 1.9234 1.9584 1.9584 2.0694 2.0694 2.0984 2.0984 2.1269 2.1269 2.1609 2.1609 2.2996 2.2996 4.5803 4.5803 4.6201 4.6201 4.6519 4.6519 4.6900 4.6900 4.7728 4.7728 4.8527 4.8527 5.3697 5.3697 5.4108 5.4108 6.5108 6.5108 6.5950 6.5950 6.6186 6.6186 6.6931 6.6931 6.7424 6.7424 6.8038 6.8038 6.8932 6.8932 7.2026 7.2026 7.3254 7.3254 7.5152 7.5152 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 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0.0000 k = 0.2500 0.0252 0.2825 ( 22876 PWs) bands (ev): -57.5961 -57.5961 -57.5953 -57.5953 -33.4018 -33.4018 -33.3968 -33.3968 -30.9708 -30.9708 -30.9638 -30.9638 -30.8381 -30.8381 -30.8312 -30.8312 -16.2339 -16.2339 -16.2190 -16.2190 -13.8337 -13.8337 -13.8186 -13.8186 -13.8060 -13.8060 -13.7833 -13.7833 -13.7635 -13.7635 -13.7596 -13.7596 -11.5037 -11.5037 -11.0808 -11.0808 -10.9239 -10.9239 -10.7916 -10.7916 -10.6897 -10.6897 -10.6502 -10.6502 -10.5472 -10.5472 -10.5313 -10.5313 -10.5018 -10.5018 -10.4741 -10.4741 -7.6111 -7.6111 -7.5586 -7.5586 -4.3878 -4.3878 -4.3660 -4.3660 -4.3290 -4.3290 -4.3100 -4.3100 -4.2582 -4.2582 -4.2368 -4.2368 -1.6483 -1.6483 -1.5873 -1.5873 -1.5325 -1.5325 -1.4831 -1.4831 -1.4008 -1.4008 -1.3395 -1.3395 -1.2725 -1.2725 -1.2372 -1.2372 -1.1273 -1.1273 -1.0748 -1.0748 -0.9309 -0.9309 -0.8700 -0.8700 -0.8455 -0.8455 -0.6623 -0.6623 -0.4907 -0.4907 -0.3692 -0.3692 -0.3392 -0.3392 -0.2395 -0.2395 -0.1946 -0.1946 -0.1387 -0.1387 -0.0910 -0.0910 -0.0389 -0.0389 -0.0223 -0.0223 0.0374 0.0374 0.1263 0.1263 0.3178 0.3178 0.3565 0.3565 0.4581 0.4581 0.5088 0.5088 0.6075 0.6075 0.7085 0.7085 0.8913 0.8913 1.0607 1.0607 1.2792 1.2792 1.4661 1.4661 1.5209 1.5209 1.6337 1.6337 1.7905 1.7905 1.8307 1.8307 1.8705 1.8705 1.9616 1.9616 2.0484 2.0484 2.0894 2.0894 2.1438 2.1438 2.1821 2.1821 2.2989 2.2989 4.5658 4.5658 4.5952 4.5952 4.6468 4.6468 4.7090 4.7090 4.7634 4.7634 4.8662 4.8662 5.3681 5.3681 5.4215 5.4215 6.4928 6.4928 6.5779 6.5779 6.6311 6.6311 6.6674 6.6674 6.7107 6.7107 6.8261 6.8261 6.9804 6.9804 7.1721 7.1721 7.2626 7.2626 7.5473 7.5473 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 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0.2500 0.0252-0.2187 ( 22897 PWs) bands (ev): -57.5961 -57.5961 -57.5953 -57.5953 -33.4018 -33.4018 -33.3968 -33.3968 -30.9708 -30.9708 -30.9638 -30.9638 -30.8381 -30.8381 -30.8312 -30.8312 -16.2343 -16.2343 -16.2186 -16.2186 -13.8355 -13.8355 -13.8156 -13.8156 -13.8034 -13.8034 -13.7867 -13.7867 -13.7694 -13.7694 -13.7541 -13.7541 -11.5040 -11.5040 -11.0810 -11.0810 -10.9260 -10.9260 -10.7892 -10.7892 -10.6872 -10.6872 -10.6549 -10.6549 -10.5466 -10.5466 -10.5291 -10.5291 -10.5029 -10.5029 -10.4732 -10.4732 -7.6092 -7.6092 -7.5611 -7.5611 -4.3906 -4.3906 -4.3687 -4.3687 -4.3254 -4.3254 -4.2957 -4.2957 -4.2588 -4.2588 -4.2474 -4.2474 -1.6318 -1.6318 -1.6022 -1.6022 -1.5391 -1.5391 -1.4688 -1.4688 -1.3985 -1.3985 -1.3656 -1.3656 -1.3033 -1.3033 -1.2099 -1.2099 -1.1614 -1.1614 -1.0186 -1.0186 -0.9075 -0.9075 -0.8536 -0.8536 -0.8174 -0.8174 -0.6684 -0.6684 -0.5667 -0.5667 -0.4504 -0.4504 -0.3442 -0.3442 -0.2747 -0.2747 -0.1785 -0.1785 -0.1196 -0.1196 -0.0737 -0.0737 -0.0364 -0.0364 0.0183 0.0183 0.0889 0.0889 0.1653 0.1653 0.3281 0.3281 0.3398 0.3398 0.4290 0.4290 0.4656 0.4656 0.6146 0.6146 0.7350 0.7350 0.8954 0.8954 1.0552 1.0552 1.2724 1.2724 1.4664 1.4664 1.5164 1.5164 1.6249 1.6249 1.7907 1.7907 1.8432 1.8432 1.8722 1.8722 1.9759 1.9759 2.0432 2.0432 2.0856 2.0856 2.1501 2.1501 2.1763 2.1763 2.2953 2.2953 4.5672 4.5672 4.5907 4.5907 4.6399 4.6399 4.7185 4.7185 4.7503 4.7503 4.8704 4.8704 5.3743 5.3743 5.4214 5.4214 6.5133 6.5133 6.5555 6.5555 6.6183 6.6183 6.6657 6.6657 6.7408 6.7408 6.8064 6.8064 6.9441 6.9441 7.1831 7.1831 7.2997 7.2997 7.5526 7.5526 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 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22901 PWs) bands (ev): -57.5962 -57.5962 -57.5952 -57.5952 -33.4018 -33.4018 -33.3968 -33.3968 -30.9708 -30.9708 -30.9638 -30.9638 -30.8381 -30.8381 -30.8312 -30.8312 -16.2366 -16.2366 -16.2161 -16.2161 -13.8320 -13.8320 -13.8157 -13.8157 -13.8055 -13.8055 -13.7896 -13.7896 -13.7714 -13.7714 -13.7511 -13.7511 -11.5011 -11.5011 -11.0812 -11.0812 -10.9316 -10.9316 -10.7810 -10.7810 -10.6840 -10.6840 -10.6551 -10.6551 -10.5753 -10.5753 -10.5328 -10.5328 -10.5144 -10.5144 -10.4359 -10.4359 -7.6173 -7.6173 -7.5551 -7.5551 -4.3806 -4.3806 -4.3683 -4.3683 -4.3270 -4.3270 -4.3034 -4.3034 -4.2564 -4.2564 -4.2458 -4.2458 -1.6732 -1.6732 -1.5671 -1.5671 -1.5435 -1.5435 -1.4916 -1.4916 -1.4039 -1.4039 -1.3203 -1.3203 -1.2734 -1.2734 -1.2340 -1.2340 -1.1424 -1.1424 -0.9921 -0.9921 -0.9653 -0.9653 -0.8423 -0.8423 -0.7874 -0.7874 -0.6864 -0.6864 -0.5318 -0.5318 -0.4643 -0.4643 -0.3832 -0.3832 -0.2615 -0.2615 -0.1909 -0.1909 -0.1238 -0.1238 -0.1075 -0.1075 -0.0569 -0.0569 -0.0217 -0.0217 0.0854 0.0854 0.1882 0.1882 0.2916 0.2916 0.3554 0.3554 0.4547 0.4547 0.5048 0.5048 0.5506 0.5506 0.7403 0.7403 1.0271 1.0271 1.0923 1.0923 1.2864 1.2864 1.3844 1.3844 1.5106 1.5106 1.6488 1.6488 1.7598 1.7598 1.7997 1.7997 1.8677 1.8677 1.9714 1.9714 2.0506 2.0506 2.0886 2.0886 2.1379 2.1379 2.1827 2.1827 2.3103 2.3103 4.5755 4.5755 4.6353 4.6353 4.6509 4.6509 4.6748 4.6748 4.7820 4.7820 4.8325 4.8325 5.4170 5.4170 5.4513 5.4513 6.4693 6.4693 6.5887 6.5887 6.6441 6.6441 6.6808 6.6808 6.6897 6.6897 6.8016 6.8016 6.9437 6.9437 7.1952 7.1952 7.3195 7.3195 7.5350 7.5350 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 0.9809 0.9809 0.3881 0.3881 0.1676 0.1676 0.0335 0.0335 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 0.2848 0.3360 ( 22913 PWs) bands 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0.3041 0.3041 0.3330 0.3330 0.4113 0.4113 0.5225 0.5225 0.5746 0.5746 0.7008 0.7008 1.0201 1.0201 1.0869 1.0869 1.2683 1.2683 1.4419 1.4419 1.5018 1.5018 1.6336 1.6336 1.7161 1.7161 1.8022 1.8022 1.8739 1.8739 1.9836 1.9836 2.0602 2.0602 2.0914 2.0914 2.1359 2.1359 2.1964 2.1964 2.3010 2.3010 4.5606 4.5606 4.6021 4.6021 4.6481 4.6481 4.7023 4.7023 4.7644 4.7644 4.8542 4.8542 5.4226 5.4226 5.4409 5.4409 6.4406 6.4406 6.5636 6.5636 6.5782 6.5782 6.7056 6.7056 6.7564 6.7564 6.7829 6.7829 7.0230 7.0230 7.1873 7.1873 7.3253 7.3253 7.4645 7.4645 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 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0.3616 0.3616 0.3864 0.3864 0.4534 0.4534 0.5624 0.5624 0.7502 0.7502 1.0253 1.0253 1.1116 1.1116 1.2851 1.2851 1.4437 1.4437 1.4909 1.4909 1.6315 1.6315 1.7236 1.7236 1.8060 1.8060 1.8720 1.8720 1.9700 1.9700 2.0549 2.0549 2.1125 2.1125 2.1570 2.1570 2.2039 2.2039 2.2607 2.2607 4.5545 4.5545 4.6064 4.6064 4.6446 4.6446 4.7125 4.7125 4.7578 4.7578 4.8434 4.8434 5.4143 5.4143 5.4385 5.4385 6.4585 6.4585 6.5380 6.5380 6.5737 6.5737 6.7270 6.7270 6.7487 6.7487 6.8230 6.8230 6.9179 6.9179 7.2105 7.2105 7.3020 7.3020 7.5446 7.5446 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 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0.5285 0.5285 0.7478 0.7478 1.0221 1.0221 1.0890 1.0890 1.2930 1.2930 1.4397 1.4397 1.4859 1.4859 1.6308 1.6308 1.7212 1.7212 1.7999 1.7999 1.9035 1.9035 1.9774 1.9774 2.0795 2.0795 2.1131 2.1131 2.1651 2.1651 2.2173 2.2173 2.2696 2.2696 4.5635 4.5635 4.5978 4.5978 4.6404 4.6404 4.7078 4.7078 4.7514 4.7514 4.8605 4.8605 5.3644 5.3644 5.4126 5.4126 6.4699 6.4699 6.5210 6.5210 6.5690 6.5690 6.7161 6.7161 6.7684 6.7684 6.8025 6.8025 6.9494 6.9494 7.1832 7.1832 7.3103 7.3103 7.5184 7.5184 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 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0.7547 0.7547 1.0357 1.0357 1.0821 1.0821 1.2800 1.2800 1.4546 1.4546 1.4932 1.4932 1.6330 1.6330 1.7478 1.7478 1.8011 1.8011 1.8629 1.8629 1.9893 1.9893 2.0580 2.0580 2.0796 2.0796 2.1540 2.1540 2.2127 2.2127 2.2907 2.2907 4.5723 4.5723 4.5881 4.5881 4.6456 4.6456 4.6948 4.6948 4.7592 4.7592 4.8685 4.8685 5.3622 5.3622 5.4322 5.4322 6.4947 6.4947 6.5125 6.5125 6.6090 6.6090 6.6926 6.6926 6.7203 6.7203 6.8485 6.8485 6.8904 6.8904 7.1699 7.1699 7.3822 7.3822 7.4855 7.4855 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 0.9849 0.9849 0.9531 0.9531 0.2296 0.2296 0.0079 0.0079 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 k =-0.5000-0.0503-0.0638 ( 22880 PWs) bands (ev): -57.5961 -57.5961 -57.5952 -57.5952 -33.4017 -33.4017 -33.3968 -33.3968 -30.9707 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0.8592 0.8592 0.9142 0.9142 1.2654 1.2654 1.3915 1.3915 1.4119 1.4119 1.5052 1.5052 1.7703 1.7703 1.8749 1.8749 1.9230 1.9230 1.9412 1.9412 2.0138 2.0138 2.0918 2.0918 2.1138 2.1138 2.1251 2.1251 2.2898 2.2898 4.6270 4.6270 4.6413 4.6413 4.6584 4.6584 4.6951 4.6951 4.7880 4.7880 4.8590 4.8590 5.4272 5.4272 5.4474 5.4474 6.5512 6.5512 6.5859 6.5859 6.5978 6.5978 6.7383 6.7383 6.7482 6.7482 6.7861 6.7861 6.8986 6.8986 7.1270 7.1270 7.3607 7.3607 7.4808 7.4808 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 0.5384 0.5384 0.2891 0.2891 0.1038 0.1038 0.0078 0.0078 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 =-0.5000-0.0503 0.1868 ( 22913 PWs) bands (ev): -57.5962 -57.5962 -57.5953 -57.5953 -33.4018 -33.4018 -33.3968 -33.3968 -30.9708 -30.9708 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0.9355 0.9355 1.2414 1.2414 1.4175 1.4175 1.4648 1.4648 1.5133 1.5133 1.7853 1.7853 1.8332 1.8332 1.8905 1.8905 1.9483 1.9483 2.0049 2.0049 2.0643 2.0643 2.1263 2.1263 2.1609 2.1609 2.2889 2.2889 4.5842 4.5842 4.6258 4.6258 4.6561 4.6561 4.7234 4.7234 4.7570 4.7570 4.8860 4.8860 5.4016 5.4016 5.4771 5.4771 6.5033 6.5033 6.5810 6.5810 6.6003 6.6003 6.7027 6.7027 6.7499 6.7499 6.7785 6.7785 6.9996 6.9996 7.1226 7.1226 7.3227 7.3227 7.5167 7.5167 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 0.9645 0.9645 0.5605 0.5605 0.1210 0.1210 0.0010 0.0010 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 k =-0.5000 0.2093-0.0102 ( 22883 PWs) bands (ev): -57.5961 -57.5961 -57.5952 -57.5952 -33.4017 -33.4017 -33.3968 -33.3968 -30.9708 -30.9708 -30.9638 -30.9638 -30.8381 -30.8381 -30.8312 -30.8312 -16.2348 -16.2348 -16.2142 -16.2142 -13.8320 -13.8320 -13.8147 -13.8147 -13.8046 -13.8046 -13.7893 -13.7893 -13.7782 -13.7782 -13.7571 -13.7571 -11.4709 -11.4709 -11.0979 -11.0979 -10.9225 -10.9225 -10.7840 -10.7840 -10.6906 -10.6906 -10.6691 -10.6691 -10.5765 -10.5765 -10.5368 -10.5368 -10.5176 -10.5176 -10.4358 -10.4358 -7.6058 -7.6058 -7.5393 -7.5393 -4.3854 -4.3854 -4.3680 -4.3680 -4.3125 -4.3125 -4.2951 -4.2951 -4.2741 -4.2741 -4.2437 -4.2437 -1.6599 -1.6599 -1.5649 -1.5649 -1.4963 -1.4963 -1.4512 -1.4512 -1.4144 -1.4144 -1.3449 -1.3449 -1.2879 -1.2879 -1.2209 -1.2209 -1.1431 -1.1431 -1.0371 -1.0371 -0.9240 -0.9240 -0.8705 -0.8705 -0.7115 -0.7115 -0.6633 -0.6633 -0.5359 -0.5359 -0.4820 -0.4820 -0.3669 -0.3669 -0.2717 -0.2717 -0.2192 -0.2192 -0.1714 -0.1714 -0.0862 -0.0862 -0.0512 -0.0512 -0.0128 -0.0128 0.0212 0.0212 0.1721 0.1721 0.3318 0.3318 0.3900 0.3900 0.4974 0.4974 0.5438 0.5438 0.5661 0.5661 0.7693 0.7693 0.8800 0.8800 1.0768 1.0768 1.2415 1.2415 1.4043 1.4043 1.4514 1.4514 1.5017 1.5017 1.7721 1.7721 1.8262 1.8262 1.9173 1.9173 1.9391 1.9391 2.0343 2.0343 2.0846 2.0846 2.1321 2.1321 2.1878 2.1878 2.2993 2.2993 4.6110 4.6110 4.6494 4.6494 4.6595 4.6595 4.6863 4.6863 4.7755 4.7755 4.8261 4.8261 5.4298 5.4298 5.4582 5.4582 6.4838 6.4838 6.5549 6.5549 6.6507 6.6507 6.6844 6.6844 6.7498 6.7498 6.7907 6.7907 6.8959 6.8959 7.1087 7.1087 7.3134 7.3134 7.5843 7.5843 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 0.7914 0.7914 0.1841 0.1841 0.0969 0.0969 0.0147 0.0147 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.5000 0.2093 0.2403 ( 22902 PWs) bands (ev): -57.5961 -57.5961 -57.5953 -57.5953 -33.4018 -33.4018 -33.3968 -33.3968 -30.9708 -30.9708 -30.9638 -30.9638 -30.8381 -30.8381 -30.8312 -30.8312 -16.2283 -16.2283 -16.2208 -16.2208 -13.8341 -13.8341 -13.8107 -13.8107 -13.8055 -13.8055 -13.7888 -13.7888 -13.7790 -13.7790 -13.7584 -13.7584 -11.4698 -11.4698 -11.0979 -11.0979 -10.9303 -10.9303 -10.7772 -10.7772 -10.6884 -10.6884 -10.6709 -10.6709 -10.5816 -10.5816 -10.5398 -10.5398 -10.5132 -10.5132 -10.4296 -10.4296 -7.5842 -7.5842 -7.5653 -7.5653 -4.3940 -4.3940 -4.3706 -4.3706 -4.3088 -4.3088 -4.2899 -4.2899 -4.2779 -4.2779 -4.2443 -4.2443 -1.6631 -1.6631 -1.5650 -1.5650 -1.5217 -1.5217 -1.4454 -1.4454 -1.3644 -1.3644 -1.3315 -1.3315 -1.2947 -1.2947 -1.2014 -1.2014 -1.1365 -1.1365 -1.0140 -1.0140 -0.9412 -0.9412 -0.8918 -0.8918 -0.7278 -0.7278 -0.6661 -0.6661 -0.5731 -0.5731 -0.5322 -0.5322 -0.3670 -0.3670 -0.2281 -0.2281 -0.1881 -0.1881 -0.1500 -0.1500 -0.0889 -0.0889 -0.0201 -0.0201 0.0210 0.0210 0.0513 0.0513 0.1745 0.1745 0.2826 0.2826 0.3298 0.3298 0.4824 0.4824 0.5120 0.5120 0.5532 0.5532 0.7678 0.7678 0.9079 0.9079 1.0891 1.0891 1.2371 1.2371 1.4378 1.4378 1.4722 1.4722 1.5163 1.5163 1.7688 1.7688 1.7982 1.7982 1.8989 1.8989 1.9518 1.9518 2.0393 2.0393 2.0785 2.0785 2.1423 2.1423 2.1822 2.1822 2.2881 2.2881 4.5876 4.5876 4.6129 4.6129 4.6633 4.6633 4.7077 4.7077 4.7523 4.7523 4.8545 4.8545 5.4045 5.4045 5.4765 5.4765 6.4478 6.4478 6.5842 6.5842 6.5889 6.5889 6.6905 6.6905 6.7197 6.7197 6.7718 6.7718 7.0024 7.0024 7.1129 7.1129 7.3547 7.3547 7.5314 7.5314 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 0.9549 0.9549 0.7674 0.7674 0.0747 0.0747 0.0031 0.0031 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 k =-0.5000 0.2093-0.2608 ( 22918 PWs) bands (ev): -57.5961 -57.5961 -57.5953 -57.5953 -33.4018 -33.4018 -33.3968 -33.3968 -30.9708 -30.9708 -30.9638 -30.9638 -30.8381 -30.8381 -30.8312 -30.8312 -16.2338 -16.2338 -16.2151 -16.2151 -13.8446 -13.8446 -13.8087 -13.8087 -13.8013 -13.8013 -13.7896 -13.7896 -13.7705 -13.7705 -13.7616 -13.7616 -11.4699 -11.4699 -11.0978 -11.0978 -10.9287 -10.9287 -10.7786 -10.7786 -10.6877 -10.6877 -10.6740 -10.6740 -10.5762 -10.5762 -10.5449 -10.5449 -10.5076 -10.5076 -10.4331 -10.4331 -7.6108 -7.6108 -7.5387 -7.5387 -4.3840 -4.3840 -4.3670 -4.3670 -4.3174 -4.3174 -4.2995 -4.2995 -4.2680 -4.2680 -4.2488 -4.2488 -1.6475 -1.6475 -1.5652 -1.5652 -1.4783 -1.4783 -1.4165 -1.4165 -1.3955 -1.3955 -1.3734 -1.3734 -1.3169 -1.3169 -1.2481 -1.2481 -1.0875 -1.0875 -1.0218 -1.0218 -0.9605 -0.9605 -0.8816 -0.8816 -0.7256 -0.7256 -0.6696 -0.6696 -0.5280 -0.5280 -0.5019 -0.5019 -0.3784 -0.3784 -0.2324 -0.2324 -0.1798 -0.1798 -0.1608 -0.1608 -0.0854 -0.0854 -0.0554 -0.0554 -0.0256 -0.0256 0.0084 0.0084 0.1937 0.1937 0.2888 0.2888 0.3666 0.3666 0.4706 0.4706 0.5226 0.5226 0.5513 0.5513 0.7814 0.7814 0.9133 0.9133 1.0910 1.0910 1.2714 1.2714 1.4385 1.4385 1.4636 1.4636 1.4933 1.4933 1.7571 1.7571 1.8105 1.8105 1.9164 1.9164 1.9512 1.9512 2.0412 2.0412 2.0787 2.0787 2.1478 2.1478 2.2052 2.2052 2.2564 2.2564 4.5905 4.5905 4.6227 4.6227 4.6417 4.6417 4.7167 4.7167 4.7466 4.7466 4.8515 4.8515 5.4163 5.4163 5.4502 5.4502 6.4486 6.4486 6.5266 6.5266 6.6373 6.6373 6.6767 6.6767 6.7211 6.7211 6.7982 6.7982 6.9520 6.9520 7.1518 7.1518 7.3261 7.3261 7.5721 7.5721 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 0.9445 0.9445 0.6147 0.6147 0.2832 0.2832 0.0016 0.0016 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 the Fermi energy is 4.6291 ev ! total energy = -931.17520419 Ry Harris-Foulkes estimate = -931.17520420 Ry estimated scf accuracy < 4.6E-09 Ry The total energy is the sum of the following terms: one-electron contribution = -385.66283840 Ry hartree contribution = 249.61934648 Ry xc contribution = -242.48137287 Ry ewald contribution = -552.64811353 Ry smearing contrib. (-TS) = -0.00222587 Ry convergence has been achieved in 18 iterations Writing output data file MoPCl9.save init_run : 21.30s CPU 15.40s WALL ( 1 calls) electrons : 1044.77s CPU 751.52s WALL ( 1 calls) Called by init_run: wfcinit : 17.49s CPU 12.68s WALL ( 1 calls) potinit : 0.52s CPU 0.49s WALL ( 1 calls) Called by electrons: c_bands : 734.81s CPU 587.62s WALL ( 19 calls) sum_band : 282.71s CPU 147.50s WALL ( 19 calls) v_of_rho : 1.36s CPU 0.71s WALL ( 19 calls) v_h : 0.04s CPU 0.03s WALL ( 19 calls) v_xc : 1.32s CPU 0.68s WALL ( 19 calls) newd : 23.96s CPU 14.15s WALL ( 19 calls) mix_rho : 1.48s CPU 0.78s WALL ( 19 calls) Called by c_bands: init_us_2 : 7.74s CPU 4.01s WALL ( 741 calls) cegterg : 634.13s CPU 535.80s WALL ( 361 calls) Called by sum_band: sum_band:bec : 33.38s CPU 16.96s WALL ( 361 calls) addusdens : 17.47s CPU 11.24s WALL ( 19 calls) Called by *egterg: h_psi : 434.48s CPU 339.93s WALL ( 1078 calls) s_psi : 69.00s CPU 68.97s WALL ( 1078 calls) g_psi : 0.96s CPU 1.08s WALL ( 698 calls) cdiaghg : 48.87s CPU 49.53s WALL ( 1040 calls) cegterg:over : 27.02s CPU 26.98s WALL ( 698 calls) cegterg:upda : 22.54s CPU 22.53s WALL ( 698 calls) cegterg:last : 11.12s CPU 11.13s WALL ( 361 calls) cdiaghg:chol : 3.05s CPU 3.19s WALL ( 1040 calls) cdiaghg:inve : 2.33s CPU 2.45s WALL ( 1040 calls) cdiaghg:para : 4.48s CPU 4.43s WALL ( 2080 calls) Called by h_psi: h_psi:vloc : 311.61s CPU 218.13s WALL ( 1078 calls) h_psi:vnl : 118.72s CPU 118.77s WALL ( 1078 calls) add_vuspsi : 59.88s CPU 59.92s WALL ( 1078 calls) General routines calbec : 133.96s CPU 97.12s WALL ( 1439 calls) fft : 5.07s CPU 2.59s WALL ( 583 calls) ffts : 0.35s CPU 0.20s WALL ( 152 calls) fftw : 428.45s CPU 272.35s WALL ( 784276 calls) interpolate : 0.73s CPU 0.38s WALL ( 152 calls) Parallel routines fft_scatter : 128.94s CPU 94.81s WALL ( 785011 calls) PWSCF : 18m 0.43s CPU 13m 6.77s WALL This run was terminated on: 19:35:55 3Aug2017 =------------------------------------------------------------------------------= JOB DONE. =------------------------------------------------------------------------------=