Program PWSCF v.5.4.0 starts on 4Aug2017 at 1:19:30 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 I.rel-pbe-n-rrkjus_psl.1.0.0.UPF: wavefunction(s) 5S 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 145 145 39 9143 9143 1275 Max 146 146 40 9147 9147 1280 Sum 5239 5239 1405 329217 329217 45957 bravais-lattice index = 14 lattice parameter (alat) = 16.0835 a.u. unit-cell volume = 2331.6201 (a.u.)^3 number of atoms/cell = 24 number of atomic types = 3 number of electrons = 136.00 number of Kohn-Sham states= 164 kinetic-energy cutoff = 103.0000 Ry charge density cutoff = 412.0000 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)= 16.083458 celldm(2)= 0.617436 celldm(3)= 0.986960 celldm(4)= 0.392713 celldm(5)= 0.000000 celldm(6)= 0.000000 crystal axes: (cart. coord. in units of alat) a(1) = ( 1.000000 0.000000 0.000000 ) a(2) = ( 0.000000 0.617436 0.000000 ) a(3) = ( 0.000000 0.387592 0.907669 ) reciprocal axes: (cart. coord. in units 2 pi/alat) b(1) = ( 1.000000 -0.000000 -0.000000 ) b(2) = ( 0.000000 1.619600 -0.691601 ) b(3) = ( 0.000000 0.000000 1.101724 ) PseudoPot. # 1 for O read from file: /users/gautes/Pseudo/O.rel-pbe-n-rrkjus_psl.1.0.0.UPF MD5 check sum: e551570ea340e0688630c94d366e26e3 Pseudo is Ultrasoft + core correction, Zval = 6.0 Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9656 Using radial grid of 1095 points, 6 beta functions with: l(1) = 0 l(2) = 0 l(3) = 1 l(4) = 1 l(5) = 1 l(6) = 1 Q(r) pseudized with 0 coefficients PseudoPot. # 2 for Li read from file: /users/gautes/Pseudo/Li.rel-pbe-s-rrkjus_psl.1.0.0.UPF MD5 check sum: 9da6379fed0e9079eb53e17c51ce5ca0 Pseudo is Ultrasoft, Zval = 3.0 Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9656 Using radial grid of 1017 points, 6 beta functions with: l(1) = 0 l(2) = 0 l(3) = 1 l(4) = 1 l(5) = 1 l(6) = 1 Q(r) pseudized with 0 coefficients PseudoPot. # 3 for I read from file: /users/gautes/Pseudo/I.rel-pbe-n-rrkjus_psl.1.0.0.UPF MD5 check sum: 7c65668ffc3f6431347fa26e98076fd5 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 1247 points, 10 beta functions with: l(1) = 0 l(2) = 0 l(3) = 1 l(4) = 1 l(5) = 1 l(6) = 1 l(7) = 2 l(8) = 2 l(9) = 2 l(10) = 2 Q(r) pseudized with 0 coefficients atomic species valence mass pseudopotential O 6.00 15.99940 O( 1.00) Li 3.00 6.94100 Li( 1.00) I 7.00 126.90450 I( 1.00) 4 Sym. Ops., with inversion, found ( 2 have fractional translation) s frac. trans. isym = 1 identity cryst. s( 1) = ( 1 0 0 ) ( 0 1 0 ) ( 0 0 1 ) cart. s( 1) = ( 1.0000000 -0.0000000 -0.0000000 ) ( 0.0000000 1.0000000 -0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) isym = 2 180 deg rotation - cart. axis [1,0,0] cryst. s( 2) = ( 1 0 0 ) f =( 0.5000000 ) ( 0 -1 0 ) ( 0.0000000 ) ( 0 0 -1 ) ( 0.5000000 ) cart. s( 2) = ( 1.0000000 -0.0000000 -0.0000000 ) f =( 0.5000000 ) ( 0.0000000 -1.0000000 0.0000000 ) ( 0.1937961 ) ( 0.0000000 0.0000000 -1.0000000 ) ( 0.4538344 ) isym = 3 inversion cryst. s( 3) = ( -1 0 0 ) ( 0 -1 0 ) ( 0 0 -1 ) cart. s( 3) = ( -1.0000000 0.0000000 0.0000000 ) ( 0.0000000 -1.0000000 0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) isym = 4 inv. 180 deg rotation - cart. axis [1,0,0] cryst. s( 4) = ( -1 0 0 ) f =( 0.5000000 ) ( 0 1 0 ) ( 0.0000000 ) ( 0 0 1 ) ( 0.5000000 ) cart. s( 4) = ( -1.0000000 0.0000000 0.0000000 ) f =( 0.5000000 ) ( 0.0000000 1.0000000 -0.0000000 ) ( 0.1937961 ) ( 0.0000000 0.0000000 1.0000000 ) ( 0.4538344 ) double point group C_2h (2/m) there are 8 classes and 4 irreducible representations the character table: E -E C2 -C2 i -i s_h -s_h G_3+ 1.00 -1.00 0.00 0.00 1.00 -1.00 0.00 0.00 G_4+ 1.00 -1.00 0.00 0.00 1.00 -1.00 0.00 0.00 G_3- 1.00 -1.00 0.00 0.00 -1.00 1.00 0.00 0.00 G_4- 1.00 -1.00 0.00 0.00 -1.00 1.00 0.00 0.00 imaginary part E -E C2 -C2 i -i s_h -s_h G_3+ 0.00 0.00 1.00 -1.00 0.00 0.00 1.00 -1.00 G_4+ 0.00 0.00 -1.00 1.00 0.00 0.00 -1.00 1.00 G_3- 0.00 0.00 1.00 -1.00 0.00 0.00 -1.00 1.00 G_4- 0.00 0.00 -1.00 1.00 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 C2 2 180 deg rotation - cart. axis [1,0,0] -C2 -2 180 deg rotation - cart. axis [1,0,0] E i 3 inversion -i -3 inversion E s_h 4 inv. 180 deg rotation - cart. axis [1,0,0] -s_h -4 inv. 180 deg rotation - cart. axis [1,0,0] E Cartesian axes number of k points= 16 Fermi-Dirac smearing, width (Ry)= 0.0010 cart. coord. in units 2pi/alat k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0222222 k( 2) = ( 0.0000000 0.0000000 0.3672412), wk = 0.0444444 k( 3) = ( 0.0000000 0.3239201 -0.1383202), wk = 0.0444444 k( 4) = ( 0.0000000 0.3239201 0.2289210), wk = 0.0444444 k( 5) = ( 0.0000000 0.3239201 -0.5055613), wk = 0.0444444 k( 6) = ( 0.0000000 0.6478402 -0.2766403), wk = 0.0444444 k( 7) = ( 0.0000000 0.6478402 0.0906008), wk = 0.0444444 k( 8) = ( 0.0000000 0.6478402 -0.6438815), wk = 0.0444444 k( 9) = ( 0.3333333 -0.0000000 -0.0000000), wk = 0.0444444 k( 10) = ( 0.3333333 -0.0000000 0.3672412), wk = 0.0888889 k( 11) = ( 0.3333333 0.3239201 -0.1383202), wk = 0.0888889 k( 12) = ( 0.3333333 0.3239201 0.2289210), wk = 0.0888889 k( 13) = ( 0.3333333 0.3239201 -0.5055613), wk = 0.0888889 k( 14) = ( 0.3333333 0.6478402 -0.2766403), wk = 0.0888889 k( 15) = ( 0.3333333 0.6478402 0.0906008), wk = 0.0888889 k( 16) = ( 0.3333333 0.6478402 -0.6438815), wk = 0.0888889 cryst. coord. k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0222222 k( 2) = ( 0.0000000 0.0000000 0.3333333), wk = 0.0444444 k( 3) = ( 0.0000000 0.2000000 0.0000000), wk = 0.0444444 k( 4) = ( 0.0000000 0.2000000 0.3333333), wk = 0.0444444 k( 5) = ( 0.0000000 0.2000000 -0.3333333), wk = 0.0444444 k( 6) = ( 0.0000000 0.4000000 0.0000000), wk = 0.0444444 k( 7) = ( 0.0000000 0.4000000 0.3333333), wk = 0.0444444 k( 8) = ( 0.0000000 0.4000000 -0.3333333), wk = 0.0444444 k( 9) = ( 0.3333333 -0.0000000 -0.0000000), wk = 0.0444444 k( 10) = ( 0.3333333 -0.0000000 0.3333333), wk = 0.0888889 k( 11) = ( 0.3333333 0.2000000 -0.0000000), wk = 0.0888889 k( 12) = ( 0.3333333 0.2000000 0.3333333), wk = 0.0888889 k( 13) = ( 0.3333333 0.2000000 -0.3333333), wk = 0.0888889 k( 14) = ( 0.3333333 0.4000000 0.0000000), wk = 0.0888889 k( 15) = ( 0.3333333 0.4000000 0.3333333), wk = 0.0888889 k( 16) = ( 0.3333333 0.4000000 -0.3333333), wk = 0.0888889 Dense grid: 329217 G-vectors FFT dimensions: ( 108, 72, 108) Largest allocated arrays est. size (Mb) dimensions Kohn-Sham Wavefunctions 5.76 Mb ( 2300, 164) NL pseudopotentials 7.30 Mb ( 1150, 416) Each V/rho on FFT grid 0.36 Mb ( 23328) Each G-vector array 0.07 Mb ( 9147) G-vector shells 0.07 Mb ( 8945) Largest temporary arrays est. size (Mb) dimensions Auxiliary wavefunctions 23.02 Mb ( 2300, 656) Each subspace H/S matrix 0.41 Mb ( 164, 164) Each matrix 2.08 Mb ( 416, 2, 164) Arrays for rho mixing 2.85 Mb ( 23328, 8) Check: negative/imaginary core charge= -0.000001 0.000000 Initial potential from superposition of free atoms starting charge 135.98123, renormalised to 136.00000 Starting wfc are 200 randomized atomic wfcs total cpu time spent up to now is 16.7 secs per-process dynamical memory: 4.2 Mb Self-consistent Calculation iteration # 1 ecut= 103.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.00E-02, avg # of iterations = 3.0 total cpu time spent up to now is 52.4 secs total energy = -704.73268537 Ry Harris-Foulkes estimate = -712.44724414 Ry estimated scf accuracy < 9.95341963 Ry iteration # 2 ecut= 103.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 7.32E-03, avg # of iterations = 3.1 total cpu time spent up to now is 100.7 secs total energy = -706.74733107 Ry Harris-Foulkes estimate = -714.37013133 Ry estimated scf accuracy < 16.86019499 Ry iteration # 3 ecut= 103.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 7.32E-03, avg # of iterations = 3.6 total cpu time spent up to now is 133.6 secs total energy = -708.93152254 Ry Harris-Foulkes estimate = -709.17164181 Ry estimated scf accuracy < 1.01550344 Ry iteration # 4 ecut= 103.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 7.47E-04, avg # of iterations = 4.0 total cpu time spent up to now is 181.8 secs total energy = -710.04802788 Ry Harris-Foulkes estimate = -710.11120379 Ry estimated scf accuracy < 0.15097305 Ry iteration # 5 ecut= 103.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.11E-04, avg # of iterations = 1.2 total cpu time spent up to now is 210.0 secs total energy = -710.06082130 Ry Harris-Foulkes estimate = -710.06508281 Ry estimated scf accuracy < 0.01528278 Ry iteration # 6 ecut= 103.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.12E-05, avg # of iterations = 5.7 total cpu time spent up to now is 267.4 secs total energy = -710.07455674 Ry Harris-Foulkes estimate = -710.07616844 Ry estimated scf accuracy < 0.00470708 Ry iteration # 7 ecut= 103.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.46E-06, avg # of iterations = 1.1 total cpu time spent up to now is 295.7 secs total energy = -710.07458165 Ry Harris-Foulkes estimate = -710.07501846 Ry estimated scf accuracy < 0.00089689 Ry iteration # 8 ecut= 103.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 6.59E-07, avg # of iterations = 3.2 total cpu time spent up to now is 341.0 secs total energy = -710.07506891 Ry Harris-Foulkes estimate = -710.07526295 Ry estimated scf accuracy < 0.00051736 Ry iteration # 9 ecut= 103.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.80E-07, avg # of iterations = 1.0 total cpu time spent up to now is 369.5 secs total energy = -710.07504426 Ry Harris-Foulkes estimate = -710.07510152 Ry estimated scf accuracy < 0.00011264 Ry iteration # 10 ecut= 103.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 8.28E-08, avg # of iterations = 3.1 total cpu time spent up to now is 416.0 secs total energy = -710.07512874 Ry Harris-Foulkes estimate = -710.07517127 Ry estimated scf accuracy < 0.00015648 Ry iteration # 11 ecut= 103.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 8.28E-08, avg # of iterations = 1.0 total cpu time spent up to now is 444.1 secs total energy = -710.07510217 Ry Harris-Foulkes estimate = -710.07513257 Ry estimated scf accuracy < 0.00006310 Ry iteration # 12 ecut= 103.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 4.64E-08, avg # of iterations = 3.0 total cpu time spent up to now is 488.3 secs total energy = -710.07512965 Ry Harris-Foulkes estimate = -710.07513024 Ry estimated scf accuracy < 0.00001081 Ry iteration # 13 ecut= 103.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 7.95E-09, avg # of iterations = 1.0 total cpu time spent up to now is 516.7 secs total energy = -710.07512891 Ry Harris-Foulkes estimate = -710.07512988 Ry estimated scf accuracy < 0.00000963 Ry iteration # 14 ecut= 103.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 7.08E-09, avg # of iterations = 1.0 total cpu time spent up to now is 545.1 secs total energy = -710.07512805 Ry Harris-Foulkes estimate = -710.07512905 Ry estimated scf accuracy < 0.00000696 Ry iteration # 15 ecut= 103.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 5.12E-09, avg # of iterations = 1.0 total cpu time spent up to now is 573.4 secs total energy = -710.07512614 Ry Harris-Foulkes estimate = -710.07512813 Ry estimated scf accuracy < 0.00000461 Ry iteration # 16 ecut= 103.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.39E-09, avg # of iterations = 3.0 total cpu time spent up to now is 606.2 secs total energy = -710.07512671 Ry Harris-Foulkes estimate = -710.07512682 Ry estimated scf accuracy < 0.00000034 Ry iteration # 17 ecut= 103.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.49E-10, avg # of iterations = 4.0 total cpu time spent up to now is 655.2 secs total energy = -710.07512710 Ry Harris-Foulkes estimate = -710.07512714 Ry estimated scf accuracy < 0.00000019 Ry iteration # 18 ecut= 103.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.41E-10, avg # of iterations = 1.0 total cpu time spent up to now is 683.5 secs total energy = -710.07512705 Ry Harris-Foulkes estimate = -710.07512710 Ry estimated scf accuracy < 0.00000009 Ry iteration # 19 ecut= 103.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 6.85E-11, avg # of iterations = 3.0 total cpu time spent up to now is 729.9 secs total energy = -710.07512709 Ry Harris-Foulkes estimate = -710.07512710 Ry estimated scf accuracy < 0.00000005 Ry iteration # 20 ecut= 103.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.60E-11, avg # of iterations = 1.0 total cpu time spent up to now is 758.2 secs total energy = -710.07512708 Ry Harris-Foulkes estimate = -710.07512709 Ry estimated scf accuracy < 0.00000002 Ry iteration # 21 ecut= 103.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.57E-11, avg # of iterations = 3.0 total cpu time spent up to now is 804.5 secs total energy = -710.07512709 Ry Harris-Foulkes estimate = -710.07512709 Ry estimated scf accuracy < 0.00000001 Ry iteration # 22 ecut= 103.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 9.29E-12, avg # of iterations = 1.0 total cpu time spent up to now is 832.7 secs End of self-consistent calculation k = 0.0000 0.0000 0.0000 ( 41171 PWs) bands (ev): -40.1678 -40.1678 -40.1677 -40.1677 -40.1657 -40.1657 -40.1656 -40.1656 -18.8498 -18.8498 -18.7072 -18.7072 -18.6701 -18.6701 -18.5681 -18.5681 -15.6062 -15.6062 -15.5293 -15.5293 -15.5274 -15.5274 -15.4342 -15.4342 -15.4121 -15.4121 -15.3238 -15.3238 -15.3217 -15.3217 -15.2922 -15.2922 -15.2790 -15.2790 -15.2243 -15.2243 -15.1950 -15.1950 -15.1750 -15.1750 -7.3306 -7.3306 -7.2299 -7.2299 -7.0947 -7.0947 -7.0845 -7.0845 -3.6978 -3.6978 -3.4785 -3.4785 -3.4698 -3.4698 -3.2631 -3.2631 -3.1783 -3.1783 -2.9904 -2.9904 -2.9487 -2.9487 -2.7944 -2.7944 -2.7222 -2.7222 -2.6237 -2.6237 -2.5285 -2.5285 -2.4007 -2.4007 -0.5464 -0.5464 -0.4008 -0.4008 -0.1791 -0.1791 -0.1611 -0.1611 0.0743 0.0743 0.0999 0.0999 0.1939 0.1939 0.2053 0.2053 0.3622 0.3622 0.3756 0.3756 0.3893 0.3893 0.5569 0.5569 0.5980 0.5980 0.7649 0.7649 0.7676 0.7676 0.8673 0.8673 0.9754 0.9754 1.1091 1.1091 1.1403 1.1403 1.2639 1.2639 1.3270 1.3270 1.3562 1.3562 1.3700 1.3700 1.3852 1.3852 1.4815 1.4815 1.5519 1.5519 1.5807 1.5807 1.6324 1.6324 1.6392 1.6392 1.6816 1.6816 1.7206 1.7206 1.7902 1.7902 4.5128 4.5128 5.4220 5.4220 5.5491 5.5491 5.9213 5.9213 8.2750 8.2750 8.3308 8.3308 8.5527 8.5527 8.5965 8.5965 8.8157 8.8157 8.8849 8.8849 9.0146 9.0146 9.0588 9.0588 9.2994 9.2994 9.4495 9.4495 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 0.3672 ( 41126 PWs) bands (ev): -40.1678 -40.1678 -40.1677 -40.1677 -40.1657 -40.1657 -40.1657 -40.1657 -18.8081 -18.8081 -18.7187 -18.7187 -18.6731 -18.6731 -18.6033 -18.6033 -15.5891 -15.5891 -15.5404 -15.5404 -15.4797 -15.4797 -15.4446 -15.4446 -15.3915 -15.3915 -15.3446 -15.3446 -15.3208 -15.3208 -15.2975 -15.2975 -15.2710 -15.2710 -15.2384 -15.2384 -15.2086 -15.2086 -15.1831 -15.1831 -7.3112 -7.3112 -7.2604 -7.2604 -7.1041 -7.1041 -7.0987 -7.0987 -3.6309 -3.6309 -3.5224 -3.5224 -3.4042 -3.4042 -3.3221 -3.3221 -3.0824 -3.0824 -3.0392 -3.0392 -2.9136 -2.9136 -2.8477 -2.8477 -2.7822 -2.7822 -2.6717 -2.6717 -2.4673 -2.4673 -2.4024 -2.4024 -0.3706 -0.3706 -0.2180 -0.2180 -0.1891 -0.1891 -0.0937 -0.0937 -0.0554 -0.0554 0.1460 0.1460 0.2021 0.2021 0.3241 0.3241 0.3418 0.3418 0.3708 0.3708 0.4742 0.4742 0.5531 0.5531 0.5876 0.5876 0.6011 0.6011 0.7285 0.7285 0.8181 0.8181 0.8623 0.8623 1.0398 1.0398 1.1906 1.1906 1.1948 1.1948 1.2634 1.2634 1.2919 1.2919 1.3009 1.3009 1.3942 1.3942 1.4736 1.4736 1.4902 1.4902 1.6176 1.6176 1.6279 1.6279 1.6476 1.6476 1.6663 1.6663 1.7521 1.7521 1.7828 1.7828 4.8138 4.8138 5.2555 5.2555 5.6615 5.6615 5.8431 5.8431 8.3543 8.3543 8.4161 8.4161 8.4822 8.4822 8.6052 8.6052 8.8664 8.8664 8.9347 8.9347 9.0255 9.0255 9.1120 9.1120 9.2422 9.2422 9.3910 9.3910 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 0.3239-0.1383 ( 41175 PWs) bands (ev): -40.1678 -40.1678 -40.1677 -40.1677 -40.1657 -40.1657 -40.1657 -40.1657 -18.8278 -18.8278 -18.6993 -18.6993 -18.6593 -18.6593 -18.5726 -18.5726 -15.5919 -15.5919 -15.5384 -15.5384 -15.5108 -15.5108 -15.4624 -15.4624 -15.4010 -15.4010 -15.3526 -15.3526 -15.3312 -15.3312 -15.3041 -15.3041 -15.2815 -15.2815 -15.2447 -15.2447 -15.2305 -15.2305 -15.1691 -15.1691 -7.2792 -7.2792 -7.2606 -7.2606 -7.0480 -7.0480 -7.0271 -7.0271 -3.6725 -3.6725 -3.5379 -3.5379 -3.3970 -3.3970 -3.2814 -3.2814 -3.1040 -3.1040 -2.9855 -2.9855 -2.9164 -2.9164 -2.8138 -2.8138 -2.6904 -2.6904 -2.6283 -2.6283 -2.5402 -2.5402 -2.3963 -2.3963 -0.5277 -0.5277 -0.3986 -0.3986 -0.1531 -0.1531 -0.1214 -0.1214 -0.0791 -0.0791 -0.0639 -0.0639 0.1138 0.1138 0.3036 0.3036 0.3591 0.3591 0.4050 0.4050 0.4359 0.4359 0.4566 0.4566 0.6325 0.6325 0.7948 0.7948 0.8442 0.8442 0.9037 0.9037 0.9548 0.9548 0.9875 0.9875 1.1484 1.1484 1.2729 1.2729 1.2924 1.2924 1.3221 1.3221 1.3469 1.3469 1.4374 1.4374 1.4434 1.4434 1.5154 1.5154 1.6001 1.6001 1.6055 1.6055 1.6134 1.6134 1.6342 1.6342 1.7043 1.7043 1.8326 1.8326 4.8163 4.8163 5.4639 5.4639 5.5552 5.5552 5.9217 5.9217 8.1881 8.1881 8.3248 8.3248 8.4239 8.4239 8.6014 8.6014 8.7880 8.7880 8.8823 8.8823 9.0143 9.0143 9.0858 9.0858 9.2255 9.2255 9.3995 9.3995 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 0.3239 0.2289 ( 41133 PWs) bands (ev): -40.1677 -40.1677 -40.1677 -40.1677 -40.1657 -40.1657 -40.1657 -40.1657 -18.7985 -18.7985 -18.6934 -18.6934 -18.6730 -18.6730 -18.6001 -18.6001 -15.5973 -15.5973 -15.5309 -15.5309 -15.4745 -15.4745 -15.4393 -15.4393 -15.3973 -15.3973 -15.3548 -15.3548 -15.3385 -15.3385 -15.3041 -15.3041 -15.2816 -15.2816 -15.2605 -15.2605 -15.2523 -15.2523 -15.1795 -15.1795 -7.3271 -7.3271 -7.2221 -7.2221 -7.0562 -7.0562 -7.0320 -7.0320 -3.6989 -3.6989 -3.5001 -3.5001 -3.3627 -3.3627 -3.2260 -3.2260 -3.0558 -3.0558 -3.0176 -3.0176 -2.9035 -2.9035 -2.8412 -2.8412 -2.7650 -2.7650 -2.6422 -2.6422 -2.5936 -2.5936 -2.4168 -2.4168 -0.3366 -0.3366 -0.2823 -0.2823 -0.1848 -0.1848 -0.0467 -0.0467 0.0162 0.0162 0.0907 0.0907 0.1223 0.1223 0.2183 0.2183 0.3209 0.3209 0.4441 0.4441 0.4746 0.4746 0.5253 0.5253 0.6495 0.6495 0.6525 0.6525 0.7604 0.7604 0.8458 0.8458 0.8692 0.8692 0.9946 0.9946 1.1008 1.1008 1.1725 1.1725 1.2678 1.2678 1.2934 1.2934 1.3314 1.3314 1.3864 1.3864 1.4042 1.4042 1.4779 1.4779 1.5728 1.5728 1.5786 1.5786 1.6321 1.6321 1.6370 1.6370 1.7565 1.7565 1.8087 1.8087 4.9040 4.9040 5.4336 5.4336 5.7031 5.7031 5.8067 5.8067 8.2673 8.2673 8.3458 8.3458 8.4165 8.4165 8.6384 8.6384 8.8259 8.8259 8.9204 8.9204 8.9951 8.9951 9.1498 9.1498 9.2290 9.2290 9.3162 9.3162 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 0.3239-0.5056 ( 41118 PWs) bands (ev): -40.1677 -40.1677 -40.1677 -40.1677 -40.1657 -40.1657 -40.1657 -40.1657 -18.7787 -18.7787 -18.7160 -18.7160 -18.6630 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5.8826 5.8826 8.2508 8.2508 8.4002 8.4002 8.4676 8.4676 8.5277 8.5277 8.8080 8.8080 8.9028 8.9028 9.0319 9.0319 9.0670 9.0670 9.2356 9.2356 9.3173 9.3173 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 0.6478-0.2766 ( 41157 PWs) bands (ev): -40.1677 -40.1677 -40.1677 -40.1677 -40.1657 -40.1657 -40.1657 -40.1657 -18.7886 -18.7886 -18.6891 -18.6891 -18.6366 -18.6366 -18.5850 -18.5850 -15.5580 -15.5580 -15.5374 -15.5374 -15.5098 -15.5098 -15.4994 -15.4994 -15.4199 -15.4199 -15.3639 -15.3639 -15.3523 -15.3523 -15.3405 -15.3405 -15.3048 -15.3048 -15.2872 -15.2872 -15.2234 -15.2234 -15.1802 -15.1802 -7.2918 -7.2918 -7.1910 -7.1910 -6.9796 -6.9796 -6.9534 -6.9534 -3.6292 -3.6292 -3.5672 -3.5672 -3.4249 -3.4249 -3.2491 -3.2491 -3.1438 -3.1438 -2.8539 -2.8539 -2.8147 -2.8147 -2.7883 -2.7883 -2.7248 -2.7248 -2.6522 -2.6522 -2.4659 -2.4659 -2.3453 -2.3453 -0.5954 -0.5954 -0.4440 -0.4440 -0.3055 -0.3055 -0.2210 -0.2210 -0.1103 -0.1103 0.0749 0.0749 0.1668 0.1668 0.2326 0.2326 0.2784 0.2784 0.4150 0.4150 0.4734 0.4734 0.4854 0.4854 0.5476 0.5476 0.6089 0.6089 0.7700 0.7700 0.8842 0.8842 0.9863 0.9863 1.0785 1.0785 1.1169 1.1169 1.1837 1.1837 1.2138 1.2138 1.3683 1.3683 1.3860 1.3860 1.4403 1.4403 1.4679 1.4679 1.4736 1.4736 1.5024 1.5024 1.5988 1.5988 1.6019 1.6019 1.6878 1.6878 1.7794 1.7794 1.8727 1.8727 5.2873 5.2873 5.5213 5.5213 5.5828 5.5828 5.8872 5.8872 8.1118 8.1118 8.2476 8.2476 8.3404 8.3404 8.5148 8.5148 8.7488 8.7488 8.8503 8.8503 8.9732 8.9732 8.9936 8.9936 9.1958 9.1958 9.3302 9.3302 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 0.6478 0.0906 ( 41145 PWs) bands (ev): -40.1677 -40.1677 -40.1677 -40.1677 -40.1657 -40.1657 -40.1657 -40.1657 -18.7606 -18.7606 -18.6701 -18.6701 -18.6652 -18.6652 -18.6085 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8.1973 8.1973 8.2750 8.2750 8.3619 8.3619 8.5294 8.5294 8.7763 8.7763 8.8215 8.8215 9.0022 9.0022 9.0909 9.0909 9.1472 9.1472 9.2582 9.2582 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 0.6478-0.6439 ( 41146 PWs) bands (ev): -40.1677 -40.1677 -40.1677 -40.1677 -40.1657 -40.1657 -40.1657 -40.1657 -18.7468 -18.7468 -18.6866 -18.6866 -18.6602 -18.6602 -18.6117 -18.6117 -15.5590 -15.5590 -15.5341 -15.5341 -15.4959 -15.4959 -15.4731 -15.4731 -15.3995 -15.3995 -15.3739 -15.3739 -15.3621 -15.3621 -15.3209 -15.3209 -15.3034 -15.3034 -15.2802 -15.2802 -15.2482 -15.2482 -15.2195 -15.2195 -7.3024 -7.3024 -7.1961 -7.1961 -6.9698 -6.9698 -6.9672 -6.9672 -3.6528 -3.6528 -3.5594 -3.5594 -3.3866 -3.3866 -3.2444 -3.2444 -3.0649 -3.0649 -2.9076 -2.9076 -2.8146 -2.8146 -2.7570 -2.7570 -2.6987 -2.6987 -2.6423 -2.6423 -2.5733 -2.5733 -2.4312 -2.4312 -0.4167 -0.4167 -0.2991 -0.2991 -0.2130 -0.2130 -0.2066 -0.2066 -0.1389 -0.1389 0.1357 0.1357 0.1500 0.1500 0.2704 0.2704 0.2965 0.2965 0.3782 0.3782 0.4393 0.4393 0.5368 0.5368 0.5697 0.5697 0.7066 0.7066 0.7234 0.7234 0.8465 0.8465 0.9120 0.9120 0.9824 0.9824 1.0207 1.0207 1.1171 1.1171 1.2505 1.2505 1.2646 1.2646 1.2947 1.2947 1.4195 1.4195 1.4893 1.4893 1.5080 1.5080 1.5283 1.5283 1.5942 1.5942 1.5996 1.5996 1.6222 1.6222 1.7886 1.7886 1.8034 1.8034 5.4657 5.4657 5.4816 5.4816 5.5672 5.5672 5.8424 5.8424 8.1802 8.1802 8.2961 8.2961 8.3880 8.3880 8.4707 8.4707 8.7702 8.7702 8.8324 8.8324 8.9704 8.9704 9.0584 9.0584 9.1740 9.1740 9.2641 9.2641 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3333-0.0000-0.0000 ( 41136 PWs) bands (ev): -40.1678 -40.1678 -40.1677 -40.1677 -40.1657 -40.1657 -40.1656 -40.1656 -18.8219 -18.8219 -18.7576 -18.7576 -18.6314 -18.6314 -18.5873 -18.5873 -15.5545 -15.5545 -15.5377 -15.5377 -15.5179 -15.5179 -15.4637 -15.4637 -15.3790 -15.3790 -15.3456 -15.3456 -15.3262 -15.3262 -15.3065 -15.3065 -15.2563 -15.2563 -15.2293 -15.2293 -15.2091 -15.2091 -15.1939 -15.1939 -7.3150 -7.3150 -7.2633 -7.2633 -7.0737 -7.0737 -7.0667 -7.0667 -3.6311 -3.6311 -3.5280 -3.5280 -3.4205 -3.4205 -3.2955 -3.2955 -3.1173 -3.1173 -3.0108 -3.0108 -2.9529 -2.9529 -2.8931 -2.8931 -2.7124 -2.7124 -2.6306 -2.6306 -2.5773 -2.5773 -2.5169 -2.5169 -0.4781 -0.4781 -0.4211 -0.4211 -0.1857 -0.1857 -0.1254 -0.1254 0.1423 0.1423 0.2393 0.2393 0.2933 0.2933 0.3333 0.3333 0.3770 0.3770 0.3950 0.3950 0.4733 0.4733 0.5573 0.5573 0.6378 0.6378 0.7008 0.7008 0.7434 0.7434 0.8483 0.8483 1.0207 1.0207 1.0671 1.0671 1.1468 1.1468 1.1594 1.1594 1.1995 1.1995 1.2671 1.2671 1.3534 1.3534 1.4303 1.4303 1.4870 1.4870 1.4929 1.4929 1.5495 1.5495 1.5934 1.5934 1.6368 1.6368 1.6696 1.6696 1.6911 1.6911 1.7675 1.7675 4.8284 4.8284 5.3336 5.3336 5.5257 5.5257 5.7811 5.7811 8.2546 8.2546 8.2876 8.2876 8.5259 8.5259 8.5619 8.5619 8.8209 8.8209 8.8836 8.8836 8.9759 8.9759 9.0551 9.0551 9.3128 9.3128 9.4026 9.4026 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 = 0.3333-0.0000 0.3672 ( 41120 PWs) bands (ev): -40.1677 -40.1677 -40.1677 -40.1677 -40.1657 -40.1657 -40.1657 -40.1657 -18.7851 -18.7851 -18.7387 -18.7387 -18.6595 -18.6595 -18.6230 -18.6230 -15.5469 -15.5469 -15.5183 -15.5183 -15.4868 -15.4868 -15.4610 -15.4610 -15.3772 -15.3772 -15.3494 -15.3494 -15.3270 -15.3270 -15.3106 -15.3106 -15.2595 -15.2595 -15.2466 -15.2466 -15.2284 -15.2284 -15.1970 -15.1970 -7.3079 -7.3079 -7.2821 -7.2821 -7.0826 -7.0826 -7.0789 -7.0789 -3.5989 -3.5989 -3.5462 -3.5462 -3.3636 -3.3636 -3.2968 -3.2968 -3.0823 -3.0823 -3.0103 -3.0103 -2.9472 -2.9472 -2.8841 -2.8841 -2.8215 -2.8215 -2.7343 -2.7343 -2.5173 -2.5173 -2.4708 -2.4708 -0.2757 -0.2757 -0.2016 -0.2016 -0.1484 -0.1484 -0.0734 -0.0734 0.0755 0.0755 0.1845 0.1845 0.2352 0.2352 0.3446 0.3446 0.3773 0.3773 0.3912 0.3912 0.4773 0.4773 0.5208 0.5208 0.5872 0.5872 0.6329 0.6329 0.7380 0.7380 0.8771 0.8771 0.8954 0.8954 0.9489 0.9489 1.1693 1.1693 1.1847 1.1847 1.2192 1.2192 1.2817 1.2817 1.3222 1.3222 1.3799 1.3799 1.4382 1.4382 1.4690 1.4690 1.5174 1.5174 1.5953 1.5953 1.6603 1.6603 1.6684 1.6684 1.7041 1.7041 1.7289 1.7289 5.0555 5.0555 5.3958 5.3958 5.4738 5.4738 5.6918 5.6918 8.3281 8.3281 8.3598 8.3598 8.4605 8.4605 8.6114 8.6114 8.8685 8.8685 8.9494 8.9494 8.9990 8.9990 9.0853 9.0853 9.2365 9.2365 9.3148 9.3148 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 = 0.3333 0.3239-0.1383 ( 41163 PWs) bands (ev): -40.1677 -40.1677 -40.1677 -40.1677 -40.1657 -40.1657 -40.1657 -40.1657 -18.8038 -18.8038 -18.7462 -18.7462 -18.6238 -18.6238 -18.5867 -18.5867 -15.5646 -15.5646 -15.5362 -15.5362 -15.5115 -15.5115 -15.4732 -15.4732 -15.3916 -15.3916 -15.3622 -15.3622 -15.3478 -15.3478 -15.3201 -15.3201 -15.2664 -15.2664 -15.2346 -15.2346 -15.2177 -15.2177 -15.1918 -15.1918 -7.2725 -7.2725 -7.2346 -7.2346 -7.0787 -7.0787 -7.0278 -7.0278 -3.6286 -3.6286 -3.5533 -3.5533 -3.3811 -3.3811 -3.2794 -3.2794 -3.1160 -3.1160 -3.0123 -3.0123 -2.9223 -2.9223 -2.8075 -2.8075 -2.7121 -2.7121 -2.6133 -2.6133 -2.5459 -2.5459 -2.4376 -2.4376 -0.4982 -0.4982 -0.4538 -0.4538 -0.2840 -0.2840 -0.1662 -0.1662 0.0114 0.0114 0.0261 0.0261 0.1731 0.1731 0.2610 0.2610 0.4324 0.4324 0.4931 0.4931 0.5053 0.5053 0.6143 0.6143 0.6336 0.6336 0.7274 0.7274 0.7786 0.7786 0.8206 0.8206 0.9460 0.9460 1.0735 1.0735 1.1272 1.1272 1.1918 1.1918 1.2694 1.2694 1.2999 1.2999 1.3851 1.3851 1.4226 1.4226 1.4514 1.4514 1.5267 1.5267 1.5387 1.5387 1.5703 1.5703 1.5903 1.5903 1.6240 1.6240 1.7313 1.7313 1.8051 1.8051 4.9931 4.9931 5.3511 5.3511 5.5956 5.5956 5.8325 5.8325 8.2098 8.2098 8.2875 8.2875 8.4932 8.4932 8.5597 8.5597 8.8208 8.8208 8.8861 8.8861 8.9720 8.9720 9.0458 9.0458 9.2209 9.2209 9.3128 9.3128 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 = 0.3333 0.3239 0.2289 ( 41178 PWs) bands (ev): -40.1677 -40.1677 -40.1677 -40.1677 -40.1657 -40.1657 -40.1657 -40.1657 -18.7778 -18.7778 -18.7300 -18.7300 -18.6455 -18.6455 -18.6134 -18.6134 -15.5656 -15.5656 -15.5211 -15.5211 -15.4863 -15.4863 -15.4592 -15.4592 -15.3902 -15.3902 -15.3685 -15.3685 -15.3337 -15.3337 -15.3091 -15.3091 -15.2868 -15.2868 -15.2588 -15.2588 -15.2375 -15.2375 -15.1932 -15.1932 -7.2972 -7.2972 -7.2269 -7.2269 -7.0843 -7.0843 -7.0270 -7.0270 -3.6436 -3.6436 -3.5384 -3.5384 -3.3390 -3.3390 -3.2500 -3.2500 -3.1001 -3.1001 -2.9731 -2.9731 -2.9072 -2.9072 -2.8648 -2.8648 -2.7692 -2.7692 -2.6450 -2.6450 -2.5561 -2.5561 -2.4800 -2.4800 -0.3781 -0.3781 -0.2565 -0.2565 -0.1860 -0.1860 -0.1161 -0.1161 0.0915 0.0915 0.1336 0.1336 0.1754 0.1754 0.2766 0.2766 0.3738 0.3738 0.4099 0.4099 0.5013 0.5013 0.5268 0.5268 0.6113 0.6113 0.6425 0.6425 0.7277 0.7277 0.8007 0.8007 0.9343 0.9343 0.9962 0.9962 1.1265 1.1265 1.2189 1.2189 1.2358 1.2358 1.3112 1.3112 1.3284 1.3284 1.3707 1.3707 1.4510 1.4510 1.4824 1.4824 1.5181 1.5181 1.5481 1.5481 1.5968 1.5968 1.6177 1.6177 1.7268 1.7268 1.7662 1.7662 5.0848 5.0848 5.4511 5.4511 5.5565 5.5565 5.7661 5.7661 8.2876 8.2876 8.3563 8.3563 8.4410 8.4410 8.5976 8.5976 8.8510 8.8510 8.9305 8.9305 8.9947 8.9947 9.0795 9.0795 9.2084 9.2084 9.2657 9.2657 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 = 0.3333 0.3239-0.5056 ( 41169 PWs) bands (ev): -40.1677 -40.1677 -40.1677 -40.1677 -40.1657 -40.1657 -40.1657 -40.1657 -18.7628 -18.7628 -18.7288 -18.7288 -18.6536 -18.6536 -18.6232 -18.6232 -15.5600 -15.5600 -15.5180 -15.5180 -15.4877 -15.4877 -15.4667 -15.4667 -15.3888 -15.3888 -15.3665 -15.3665 -15.3456 -15.3456 -15.3045 -15.3045 -15.2775 -15.2775 -15.2556 -15.2556 -15.2345 -15.2345 -15.2017 -15.2017 -7.2883 -7.2883 -7.2360 -7.2360 -7.0837 -7.0837 -7.0372 -7.0372 -3.6191 -3.6191 -3.5609 -3.5609 -3.3374 -3.3374 -3.2750 -3.2750 -3.0951 -3.0951 -2.9985 -2.9985 -2.9227 -2.9227 -2.7996 -2.7996 -2.7486 -2.7486 -2.7009 -2.7009 -2.4987 -2.4987 -2.4362 -2.4362 -0.3587 -0.3587 -0.2936 -0.2936 -0.2654 -0.2654 -0.1211 -0.1211 0.0703 0.0703 0.0835 0.0835 0.1114 0.1114 0.2281 0.2281 0.4088 0.4088 0.4694 0.4694 0.4990 0.4990 0.5952 0.5952 0.6447 0.6447 0.6549 0.6549 0.6960 0.6960 0.7844 0.7844 0.8982 0.8982 0.9693 0.9693 1.1215 1.1215 1.2056 1.2056 1.2729 1.2729 1.3349 1.3349 1.3804 1.3804 1.4102 1.4102 1.4339 1.4339 1.4724 1.4724 1.5034 1.5034 1.5632 1.5632 1.5955 1.5955 1.6310 1.6310 1.7278 1.7278 1.7679 1.7679 5.1895 5.1895 5.4358 5.4358 5.5060 5.5060 5.7833 5.7833 8.2719 8.2719 8.3774 8.3774 8.4736 8.4736 8.5593 8.5593 8.8516 8.8516 8.9191 8.9191 8.9869 8.9869 9.0390 9.0390 9.1612 9.1612 9.2989 9.2989 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 = 0.3333 0.6478-0.2766 ( 41194 PWs) bands (ev): -40.1677 -40.1677 -40.1677 -40.1677 -40.1657 -40.1657 -40.1657 -40.1657 -18.7727 -18.7727 -18.7288 -18.7288 -18.6085 -18.6085 -18.5882 -18.5882 -15.5750 -15.5750 -15.5535 -15.5535 -15.5162 -15.5162 -15.4890 -15.4890 -15.4254 -15.4254 -15.3914 -15.3914 -15.3401 -15.3401 -15.3332 -15.3332 -15.2767 -15.2767 -15.2506 -15.2506 -15.2261 -15.2261 -15.1987 -15.1987 -7.2313 -7.2313 -7.1741 -7.1741 -7.0368 -7.0368 -7.0061 -7.0061 -3.6420 -3.6420 -3.5896 -3.5896 -3.3534 -3.3534 -3.2340 -3.2340 -3.1103 -3.1103 -2.9652 -2.9652 -2.8184 -2.8184 -2.7571 -2.7571 -2.6519 -2.6519 -2.5855 -2.5855 -2.4401 -2.4401 -2.3600 -2.3600 -0.5724 -0.5724 -0.5032 -0.5032 -0.3581 -0.3581 -0.2705 -0.2705 -0.1419 -0.1419 -0.1038 -0.1038 -0.0116 -0.0116 0.0944 0.0944 0.4415 0.4415 0.4588 0.4588 0.5027 0.5027 0.5751 0.5751 0.6943 0.6943 0.7753 0.7753 0.7922 0.7922 0.8862 0.8862 0.9748 0.9748 1.0443 1.0443 1.0624 1.0624 1.1144 1.1144 1.2944 1.2944 1.3375 1.3375 1.3694 1.3694 1.4078 1.4078 1.4447 1.4447 1.4982 1.4982 1.5377 1.5377 1.5928 1.5928 1.6543 1.6543 1.7135 1.7135 1.7681 1.7681 1.8262 1.8262 5.2302 5.2302 5.3590 5.3590 5.7758 5.7758 5.8963 5.8963 8.1950 8.1950 8.2816 8.2816 8.4454 8.4454 8.5144 8.5144 8.7900 8.7900 8.8620 8.8620 8.9602 8.9602 9.0335 9.0335 9.1284 9.1284 9.2154 9.2154 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 = 0.3333 0.6478 0.0906 ( 41199 PWs) bands (ev): -40.1677 -40.1677 -40.1677 -40.1677 -40.1657 -40.1657 -40.1657 -40.1657 -18.7491 -18.7491 -18.7146 -18.7146 -18.6288 -18.6288 -18.6109 -18.6109 -15.5804 -15.5804 -15.5340 -15.5340 -15.5020 -15.5020 -15.4586 -15.4586 -15.4145 -15.4145 -15.3914 -15.3914 -15.3436 -15.3436 -15.3225 -15.3225 -15.3018 -15.3018 -15.2615 -15.2615 -15.2514 -15.2514 -15.2088 -15.2088 -7.2213 -7.2213 -7.1933 -7.1933 -7.0427 -7.0427 -7.0037 -7.0037 -3.6593 -3.6593 -3.5841 -3.5841 -3.3040 -3.3040 -3.2396 -3.2396 -3.0645 -3.0645 -2.9096 -2.9096 -2.8270 -2.8270 -2.7634 -2.7634 -2.7010 -2.7010 -2.6086 -2.6086 -2.5365 -2.5365 -2.4328 -2.4328 -0.4085 -0.4085 -0.3567 -0.3567 -0.2224 -0.2224 -0.1690 -0.1690 -0.1271 -0.1271 -0.0450 -0.0450 0.1074 0.1074 0.2082 0.2082 0.2511 0.2511 0.3126 0.3126 0.4524 0.4524 0.5021 0.5021 0.6592 0.6592 0.7117 0.7117 0.8607 0.8607 0.9105 0.9105 0.9667 0.9667 1.0097 1.0097 1.0658 1.0658 1.1389 1.1389 1.2424 1.2424 1.2795 1.2795 1.3905 1.3905 1.3997 1.3997 1.4407 1.4407 1.4679 1.4679 1.5175 1.5175 1.5783 1.5783 1.6044 1.6044 1.6370 1.6370 1.7308 1.7308 1.7834 1.7834 5.2659 5.2659 5.4062 5.4062 5.7661 5.7661 5.8614 5.8614 8.2891 8.2891 8.3552 8.3552 8.3958 8.3958 8.5343 8.5343 8.8234 8.8234 8.8811 8.8811 8.9905 8.9905 9.0571 9.0571 9.1375 9.1375 9.2094 9.2094 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 = 0.3333 0.6478-0.6439 ( 41170 PWs) bands (ev): -40.1677 -40.1677 -40.1677 -40.1677 -40.1657 -40.1657 -40.1657 -40.1657 -18.7396 -18.7396 -18.7139 -18.7139 -18.6357 -18.6357 -18.6151 -18.6151 -15.5795 -15.5795 -15.5394 -15.5394 -15.4965 -15.4965 -15.4699 -15.4699 -15.4118 -15.4118 -15.3845 -15.3845 -15.3490 -15.3490 -15.3193 -15.3193 -15.2946 -15.2946 -15.2639 -15.2639 -15.2414 -15.2414 -15.2190 -15.2190 -7.2433 -7.2433 -7.1733 -7.1733 -7.0460 -7.0460 -7.0049 -7.0049 -3.6567 -3.6567 -3.5882 -3.5882 -3.3177 -3.3177 -3.2265 -3.2265 -3.0651 -3.0651 -2.9532 -2.9532 -2.8149 -2.8149 -2.7456 -2.7456 -2.6829 -2.6829 -2.6148 -2.6148 -2.4943 -2.4943 -2.4151 -2.4151 -0.4223 -0.4223 -0.3845 -0.3845 -0.2742 -0.2742 -0.2135 -0.2135 -0.1408 -0.1408 -0.0585 -0.0585 0.0546 0.0546 0.1565 0.1565 0.3948 0.3948 0.4428 0.4428 0.4760 0.4760 0.5383 0.5383 0.6385 0.6385 0.6828 0.6828 0.7537 0.7537 0.8575 0.8575 0.9455 0.9455 1.0207 1.0207 1.0499 1.0499 1.1465 1.1465 1.2782 1.2782 1.3078 1.3078 1.3701 1.3701 1.4173 1.4173 1.4391 1.4391 1.5031 1.5031 1.5248 1.5248 1.5464 1.5464 1.6125 1.6125 1.6633 1.6633 1.7485 1.7485 1.7736 1.7736 5.3167 5.3167 5.3986 5.3986 5.7565 5.7565 5.8652 5.8652 8.2679 8.2679 8.3706 8.3706 8.4351 8.4351 8.4971 8.4971 8.8081 8.8081 8.8736 8.8736 8.9602 8.9602 9.0286 9.0286 9.1546 9.1546 9.2581 9.2581 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 3.2677 ev ! total energy = -710.07512708 Ry Harris-Foulkes estimate = -710.07512709 Ry estimated scf accuracy < 3.5E-09 Ry The total energy is the sum of the following terms: one-electron contribution = -298.00421510 Ry hartree contribution = 212.70215770 Ry xc contribution = -197.62111543 Ry ewald contribution = -427.15195426 Ry smearing contrib. (-TS) = 0.00000000 Ry convergence has been achieved in 22 iterations Writing output data file LiIO4.save init_run : 20.86s CPU 14.82s WALL ( 1 calls) electrons : 1106.14s CPU 816.11s WALL ( 1 calls) Called by init_run: wfcinit : 18.08s CPU 12.81s WALL ( 1 calls) potinit : 0.44s CPU 0.42s WALL ( 1 calls) Called by electrons: c_bands : 861.17s CPU 686.83s WALL ( 22 calls) sum_band : 230.76s CPU 120.55s WALL ( 22 calls) v_of_rho : 0.80s CPU 0.41s WALL ( 23 calls) v_h : 0.05s CPU 0.03s WALL ( 23 calls) v_xc : 0.75s CPU 0.39s WALL ( 23 calls) newd : 12.60s CPU 7.91s WALL ( 23 calls) mix_rho : 1.00s CPU 0.52s WALL ( 22 calls) Called by c_bands: init_us_2 : 7.55s CPU 3.90s WALL ( 720 calls) cegterg : 797.33s CPU 653.28s WALL ( 352 calls) Called by sum_band: sum_band:bec : 9.10s CPU 4.60s WALL ( 352 calls) addusdens : 9.24s CPU 6.31s WALL ( 22 calls) Called by *egterg: h_psi : 538.06s CPU 403.23s WALL ( 1197 calls) s_psi : 47.01s CPU 46.84s WALL ( 1197 calls) g_psi : 2.08s CPU 2.13s WALL ( 829 calls) cdiaghg : 55.42s CPU 56.27s WALL ( 1181 calls) cegterg:over : 50.28s CPU 50.18s WALL ( 829 calls) cegterg:upda : 47.92s CPU 48.49s WALL ( 829 calls) cegterg:last : 17.09s CPU 17.10s WALL ( 352 calls) cdiaghg:chol : 3.47s CPU 3.70s WALL ( 1181 calls) cdiaghg:inve : 2.68s CPU 2.72s WALL ( 1181 calls) cdiaghg:para : 5.01s CPU 5.11s WALL ( 2362 calls) Called by h_psi: h_psi:vloc : 440.96s CPU 307.64s WALL ( 1197 calls) h_psi:vnl : 90.36s CPU 90.45s WALL ( 1197 calls) add_vuspsi : 44.00s CPU 44.01s WALL ( 1197 calls) General routines calbec : 99.42s CPU 73.45s WALL ( 1549 calls) fft : 1.38s CPU 0.71s WALL ( 433 calls) fftw : 550.93s CPU 356.41s WALL ( 722224 calls) Parallel routines fft_scatter : 165.58s CPU 127.28s WALL ( 722657 calls) PWSCF : 19m 2.49s CPU 14m30.19s WALL This run was terminated on: 1:34: 1 4Aug2017 =------------------------------------------------------------------------------= JOB DONE. =------------------------------------------------------------------------------=