Program PWSCF v.5.1.1 starts on 23Jul2015 at 12:33:15 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), running on 48 processors R & G space division: proc/nbgrp/npool/nimage = 48 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 Pd.rel-pbe-n-rrkjus_psl.1.0.0.UPF: wavefunction(s) 4D 4D renormalized Subspace diagonalization in iterative solution of the eigenvalue problem: a serial algorithm will be used Parallelization info -------------------- sticks: dense smooth PW G-vecs: dense smooth PW Min 64 27 8 7720 2154 360 Max 65 28 9 7733 2188 371 Sum 3113 1335 411 370951 104135 17483 bravais-lattice index = 14 lattice parameter (alat) = 11.9698 a.u. unit-cell volume = 2316.5404 (a.u.)^3 number of atoms/cell = 6 number of atomic types = 2 number of electrons = 62.00 number of Kohn-Sham states= 74 kinetic-energy cutoff = 48.0000 Ry charge density cutoff = 448.0000 Ry convergence threshold = 1.0E-08 mixing beta = 0.3000 number of iterations used = 8 plain mixing Exchange-correlation = PBE ( 1 4 3 4 0 0) Non magnetic calculation with spin-orbit celldm(1)= 11.969844 celldm(2)= 1.000000 celldm(3)= 2.221649 celldm(4)= 0.000000 celldm(5)= 0.000000 celldm(6)= -0.793942 crystal axes: (cart. coord. in units of alat) a(1) = ( 1.000000 0.000000 0.000000 ) a(2) = ( -0.793942 0.607994 0.000000 ) a(3) = ( 0.000000 0.000000 2.221649 ) reciprocal axes: (cart. coord. in units 2 pi/alat) b(1) = ( 1.000000 1.305840 -0.000000 ) b(2) = ( 0.000000 1.644754 -0.000000 ) b(3) = ( 0.000000 0.000000 0.450116 ) PseudoPot. # 1 for Hf read from file: /home/autes/Pseudo/Hf.rel-pbe-spn-rrkjus_psl.1.0.0.UPF MD5 check sum: fb4a78a955dff820df95c575f14a6778 Pseudo is Ultrasoft + core correction, Zval = 12.0 Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9656 Using radial grid of 1271 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 Pd read from file: /home/autes/Pseudo/Pd.rel-pbe-n-rrkjus_psl.1.0.0.UPF MD5 check sum: c739162b63f03a64c3c1b37175d261f3 Pseudo is Ultrasoft + core correction, Zval = 10.0 Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9656 Using radial grid of 1235 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 Hf 12.00 178.49000 Hf( 1.00) Pd 10.00 106.42000 Pd( 1.00) 4 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 = 2 180 deg rotation - cart. axis [0,0,1] 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 ) 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 [0,0,1] cryst. s( 4) = ( 1 0 0 ) ( 0 1 0 ) ( 0 0 -1 ) cart. s( 4) = ( 1.0000000 0.0000000 -0.0000000 ) ( 0.0000000 1.0000000 -0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) double point group C_2h (2/m) there are 8 classes and 4 irreducible representations the character table: E -E C2 -C2 s_h -s_h i -i G_3+ 1.00 -1.00 0.00 0.00 0.00 0.00 1.00 -1.00 G_4+ 1.00 -1.00 0.00 0.00 0.00 0.00 1.00 -1.00 G_3- 1.00 -1.00 0.00 0.00 0.00 0.00 -1.00 1.00 G_4- 1.00 -1.00 0.00 0.00 0.00 0.00 -1.00 1.00 imaginary part E -E C2 -C2 s_h -s_h i -i G_3+ 0.00 0.00 1.00 -1.00 1.00 -1.00 0.00 0.00 G_4+ 0.00 0.00 -1.00 1.00 -1.00 1.00 0.00 0.00 G_3- 0.00 0.00 1.00 -1.00 -1.00 1.00 0.00 0.00 G_4- 0.00 0.00 -1.00 1.00 1.00 -1.00 0.00 0.00 the symmetry operations in each class: E 1 C2 2 i 3 s_h 4 -E -1 -C2 -2 -i -3 -s_h -4 Cartesian axes number of k points= 50 Fermi-Dirac smearing, width (Ry)= 0.0010 cart. coord. in units 2pi/alat k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0068027 k( 2) = ( 0.0000000 0.0000000 0.1500387), wk = 0.0136054 k( 3) = ( 0.0000000 0.2349649 -0.0000000), wk = 0.0136054 k( 4) = ( 0.0000000 0.2349649 0.1500387), wk = 0.0272109 k( 5) = ( 0.0000000 0.4699298 -0.0000000), wk = 0.0136054 k( 6) = ( 0.0000000 0.4699298 0.1500387), wk = 0.0272109 k( 7) = ( 0.0000000 0.7048947 -0.0000000), wk = 0.0136054 k( 8) = ( 0.0000000 0.7048947 0.1500387), wk = 0.0272109 k( 9) = ( 0.1428571 0.1865485 -0.0000000), wk = 0.0136054 k( 10) = ( 0.1428571 0.1865485 0.1500387), wk = 0.0272109 k( 11) = ( 0.1428571 0.4215134 -0.0000000), wk = 0.0136054 k( 12) = ( 0.1428571 0.4215134 0.1500387), wk = 0.0272109 k( 13) = ( 0.1428571 0.6564783 -0.0000000), wk = 0.0136054 k( 14) = ( 0.1428571 0.6564783 0.1500387), wk = 0.0272109 k( 15) = ( 0.1428571 0.8914432 -0.0000000), wk = 0.0136054 k( 16) = ( 0.1428571 0.8914432 0.1500387), wk = 0.0272109 k( 17) = ( 0.1428571 -0.5183462 0.0000000), wk = 0.0136054 k( 18) = ( 0.1428571 -0.5183462 0.1500387), wk = 0.0272109 k( 19) = ( 0.1428571 -0.2833813 0.0000000), wk = 0.0136054 k( 20) = ( 0.1428571 -0.2833813 0.1500387), wk = 0.0272109 k( 21) = ( 0.1428571 -0.0484164 0.0000000), wk = 0.0136054 k( 22) = ( 0.1428571 -0.0484164 0.1500387), wk = 0.0272109 k( 23) = ( 0.2857143 0.3730970 -0.0000000), wk = 0.0136054 k( 24) = ( 0.2857143 0.3730970 0.1500387), wk = 0.0272109 k( 25) = ( 0.2857143 0.6080619 -0.0000000), wk = 0.0136054 k( 26) = ( 0.2857143 0.6080619 0.1500387), wk = 0.0272109 k( 27) = ( 0.2857143 0.8430268 -0.0000000), wk = 0.0136054 k( 28) = ( 0.2857143 0.8430268 0.1500387), wk = 0.0272109 k( 29) = ( 0.2857143 1.0779917 -0.0000000), wk = 0.0136054 k( 30) = ( 0.2857143 1.0779917 0.1500387), wk = 0.0272109 k( 31) = ( 0.2857143 -0.3317977 0.0000000), wk = 0.0136054 k( 32) = ( 0.2857143 -0.3317977 0.1500387), wk = 0.0272109 k( 33) = ( 0.2857143 -0.0968328 0.0000000), wk = 0.0136054 k( 34) = ( 0.2857143 -0.0968328 0.1500387), wk = 0.0272109 k( 35) = ( 0.2857143 0.1381321 -0.0000000), wk = 0.0136054 k( 36) = ( 0.2857143 0.1381321 0.1500387), wk = 0.0272109 k( 37) = ( 0.4285714 0.5596455 -0.0000000), wk = 0.0136054 k( 38) = ( 0.4285714 0.5596455 0.1500387), wk = 0.0272109 k( 39) = ( 0.4285714 0.7946104 -0.0000000), wk = 0.0136054 k( 40) = ( 0.4285714 0.7946104 0.1500387), wk = 0.0272109 k( 41) = ( 0.4285714 1.0295753 -0.0000000), wk = 0.0136054 k( 42) = ( 0.4285714 1.0295753 0.1500387), wk = 0.0272109 k( 43) = ( 0.4285714 1.2645402 -0.0000000), wk = 0.0136054 k( 44) = ( 0.4285714 1.2645402 0.1500387), wk = 0.0272109 k( 45) = ( 0.4285714 -0.1452492 0.0000000), wk = 0.0136054 k( 46) = ( 0.4285714 -0.1452492 0.1500387), wk = 0.0272109 k( 47) = ( 0.4285714 0.0897157 -0.0000000), wk = 0.0136054 k( 48) = ( 0.4285714 0.0897157 0.1500387), wk = 0.0272109 k( 49) = ( 0.4285714 0.3246806 -0.0000000), wk = 0.0136054 k( 50) = ( 0.4285714 0.3246806 0.1500387), wk = 0.0272109 cryst. coord. k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0068027 k( 2) = ( 0.0000000 0.0000000 0.3333333), wk = 0.0136054 k( 3) = ( 0.0000000 0.1428571 -0.0000000), wk = 0.0136054 k( 4) = ( 0.0000000 0.1428571 0.3333333), wk = 0.0272109 k( 5) = ( 0.0000000 0.2857143 -0.0000000), wk = 0.0136054 k( 6) = ( 0.0000000 0.2857143 0.3333333), wk = 0.0272109 k( 7) = ( 0.0000000 0.4285714 -0.0000000), wk = 0.0136054 k( 8) = ( 0.0000000 0.4285714 0.3333333), wk = 0.0272109 k( 9) = ( 0.1428571 0.0000000 0.0000000), wk = 0.0136054 k( 10) = ( 0.1428571 0.0000000 0.3333333), wk = 0.0272109 k( 11) = ( 0.1428571 0.1428571 -0.0000000), wk = 0.0136054 k( 12) = ( 0.1428571 0.1428571 0.3333333), wk = 0.0272109 k( 13) = ( 0.1428571 0.2857143 -0.0000000), wk = 0.0136054 k( 14) = ( 0.1428571 0.2857143 0.3333333), wk = 0.0272109 k( 15) = ( 0.1428571 0.4285714 -0.0000000), wk = 0.0136054 k( 16) = ( 0.1428571 0.4285714 0.3333333), wk = 0.0272109 k( 17) = ( 0.1428571 -0.4285714 -0.0000000), wk = 0.0136054 k( 18) = ( 0.1428571 -0.4285714 0.3333333), wk = 0.0272109 k( 19) = ( 0.1428571 -0.2857143 0.0000000), wk = 0.0136054 k( 20) = ( 0.1428571 -0.2857143 0.3333333), wk = 0.0272109 k( 21) = ( 0.1428571 -0.1428571 0.0000000), wk = 0.0136054 k( 22) = ( 0.1428571 -0.1428571 0.3333333), wk = 0.0272109 k( 23) = ( 0.2857143 0.0000000 0.0000000), wk = 0.0136054 k( 24) = ( 0.2857143 0.0000000 0.3333333), wk = 0.0272109 k( 25) = ( 0.2857143 0.1428571 -0.0000000), wk = 0.0136054 k( 26) = ( 0.2857143 0.1428571 0.3333333), wk = 0.0272109 k( 27) = ( 0.2857143 0.2857143 -0.0000000), wk = 0.0136054 k( 28) = ( 0.2857143 0.2857143 0.3333333), wk = 0.0272109 k( 29) = ( 0.2857143 0.4285714 0.0000000), wk = 0.0136054 k( 30) = ( 0.2857143 0.4285714 0.3333333), wk = 0.0272109 k( 31) = ( 0.2857143 -0.4285714 0.0000000), wk = 0.0136054 k( 32) = ( 0.2857143 -0.4285714 0.3333333), wk = 0.0272109 k( 33) = ( 0.2857143 -0.2857143 0.0000000), wk = 0.0136054 k( 34) = ( 0.2857143 -0.2857143 0.3333333), wk = 0.0272109 k( 35) = ( 0.2857143 -0.1428571 0.0000000), wk = 0.0136054 k( 36) = ( 0.2857143 -0.1428571 0.3333333), wk = 0.0272109 k( 37) = ( 0.4285714 0.0000000 0.0000000), wk = 0.0136054 k( 38) = ( 0.4285714 0.0000000 0.3333333), wk = 0.0272109 k( 39) = ( 0.4285714 0.1428571 -0.0000000), wk = 0.0136054 k( 40) = ( 0.4285714 0.1428571 0.3333333), wk = 0.0272109 k( 41) = ( 0.4285714 0.2857143 0.0000000), wk = 0.0136054 k( 42) = ( 0.4285714 0.2857143 0.3333333), wk = 0.0272109 k( 43) = ( 0.4285714 0.4285714 0.0000000), wk = 0.0136054 k( 44) = ( 0.4285714 0.4285714 0.3333333), wk = 0.0272109 k( 45) = ( 0.4285714 -0.4285714 -0.0000000), wk = 0.0136054 k( 46) = ( 0.4285714 -0.4285714 0.3333333), wk = 0.0272109 k( 47) = ( 0.4285714 -0.2857143 -0.0000000), wk = 0.0136054 k( 48) = ( 0.4285714 -0.2857143 0.3333333), wk = 0.0272109 k( 49) = ( 0.4285714 -0.1428571 0.0000000), wk = 0.0136054 k( 50) = ( 0.4285714 -0.1428571 0.3333333), wk = 0.0272109 Dense grid: 370951 G-vectors FFT dimensions: ( 81, 81, 180) Smooth grid: 104135 G-vectors FFT dimensions: ( 54, 54, 120) Largest allocated arrays est. size (Mb) dimensions Kohn-Sham Wavefunctions 0.64 Mb ( 566, 74) NL pseudopotentials 0.88 Mb ( 283, 204) Each V/rho on FFT grid 0.40 Mb ( 26244) Each G-vector array 0.06 Mb ( 7731) G-vector shells 0.03 Mb ( 3898) Largest temporary arrays est. size (Mb) dimensions Auxiliary wavefunctions 2.56 Mb ( 566, 296) Each subspace H/S matrix 1.34 Mb ( 296, 296) Each matrix 0.46 Mb ( 204, 2, 74) Arrays for rho mixing 3.20 Mb ( 26244, 8) Initial potential from superposition of free atoms starting charge 61.99533, renormalised to 62.00000 Starting wfc are 110 randomized atomic wfcs total cpu time spent up to now is 58.3 secs per-process dynamical memory: 84.2 Mb Self-consistent Calculation iteration # 1 ecut= 48.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 1.00E-02, avg # of iterations = 2.1 total cpu time spent up to now is 103.6 secs total energy = -462.52617249 Ry Harris-Foulkes estimate = -463.42073578 Ry estimated scf accuracy < 1.83919998 Ry iteration # 2 ecut= 48.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 2.97E-03, avg # of iterations = 6.5 total cpu time spent up to now is 183.7 secs total energy = -458.89821626 Ry Harris-Foulkes estimate = -469.18595901 Ry estimated scf accuracy < 219.65138411 Ry iteration # 3 ecut= 48.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 2.97E-03, avg # of iterations = 7.0 total cpu time spent up to now is 247.2 secs total energy = -462.64197257 Ry Harris-Foulkes estimate = -462.80484474 Ry estimated scf accuracy < 8.68508902 Ry iteration # 4 ecut= 48.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 2.97E-03, avg # of iterations = 2.1 total cpu time spent up to now is 290.2 secs total energy = -463.02519330 Ry Harris-Foulkes estimate = -462.73187840 Ry estimated scf accuracy < 5.42094848 Ry iteration # 5 ecut= 48.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 2.97E-03, avg # of iterations = 1.0 total cpu time spent up to now is 330.4 secs total energy = -462.31938572 Ry Harris-Foulkes estimate = -463.06159084 Ry estimated scf accuracy < 8.37606179 Ry iteration # 6 ecut= 48.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 2.97E-03, avg # of iterations = 1.6 total cpu time spent up to now is 372.5 secs total energy = -462.32758317 Ry Harris-Foulkes estimate = -462.52159475 Ry estimated scf accuracy < 2.78209729 Ry iteration # 7 ecut= 48.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 2.97E-03, avg # of iterations = 1.7 total cpu time spent up to now is 416.4 secs total energy = -462.52749682 Ry Harris-Foulkes estimate = -462.58704679 Ry estimated scf accuracy < 0.48794862 Ry iteration # 8 ecut= 48.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 7.87E-04, avg # of iterations = 6.8 total cpu time spent up to now is 488.8 secs total energy = -463.83736352 Ry Harris-Foulkes estimate = -463.84218488 Ry estimated scf accuracy < 5.53066577 Ry iteration # 9 ecut= 48.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 7.87E-04, avg # of iterations = 1.1 total cpu time spent up to now is 529.3 secs total energy = -463.85774094 Ry Harris-Foulkes estimate = -463.83800470 Ry estimated scf accuracy < 5.44288060 Ry iteration # 10 ecut= 48.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 7.87E-04, avg # of iterations = 1.2 total cpu time spent up to now is 570.2 secs total energy = -463.83468572 Ry Harris-Foulkes estimate = -463.92234593 Ry estimated scf accuracy < 6.31957286 Ry iteration # 11 ecut= 48.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 7.87E-04, avg # of iterations = 1.1 total cpu time spent up to now is 610.6 secs total energy = -463.86547017 Ry Harris-Foulkes estimate = -463.86009391 Ry estimated scf accuracy < 5.83220651 Ry iteration # 12 ecut= 48.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 7.87E-04, avg # of iterations = 1.1 total cpu time spent up to now is 651.1 secs total energy = -464.18289998 Ry Harris-Foulkes estimate = -463.87674255 Ry estimated scf accuracy < 6.04585364 Ry iteration # 13 ecut= 48.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 7.87E-04, avg # of iterations = 2.9 total cpu time spent up to now is 697.6 secs total energy = -464.23514770 Ry Harris-Foulkes estimate = -464.39839363 Ry estimated scf accuracy < 10.10621257 Ry iteration # 14 ecut= 48.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 7.87E-04, avg # of iterations = 1.1 total cpu time spent up to now is 738.0 secs total energy = -463.79079393 Ry Harris-Foulkes estimate = -464.24022172 Ry estimated scf accuracy < 9.63028912 Ry iteration # 15 ecut= 48.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 7.87E-04, avg # of iterations = 1.3 total cpu time spent up to now is 778.6 secs total energy = -463.95175818 Ry Harris-Foulkes estimate = -463.83289925 Ry estimated scf accuracy < 5.90606716 Ry iteration # 16 ecut= 48.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 7.87E-04, avg # of iterations = 1.0 negative rho (up, down): 8.508E-05 0.000E+00 total cpu time spent up to now is 818.4 secs total energy = -463.59533566 Ry Harris-Foulkes estimate = -463.95575595 Ry estimated scf accuracy < 6.93966828 Ry iteration # 17 ecut= 48.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 7.87E-04, avg # of iterations = 2.0 negative rho (up, down): 2.117E-03 0.000E+00 total cpu time spent up to now is 862.2 secs total energy = -463.57855212 Ry Harris-Foulkes estimate = -463.63731752 Ry estimated scf accuracy < 4.59793181 Ry iteration # 18 ecut= 48.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 7.87E-04, avg # of iterations = 1.0 negative rho (up, down): 1.387E-02 0.000E+00 total cpu time spent up to now is 902.0 secs total energy = -463.21197616 Ry Harris-Foulkes estimate = -463.58266149 Ry estimated scf accuracy < 3.96611812 Ry iteration # 19 ecut= 48.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 7.87E-04, avg # of iterations = 3.9 negative rho (up, down): 7.257E-06 0.000E+00 total cpu time spent up to now is 955.5 secs total energy = -463.26173648 Ry Harris-Foulkes estimate = -463.38829550 Ry estimated scf accuracy < 0.45108601 Ry iteration # 20 ecut= 48.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 7.28E-04, avg # of iterations = 3.4 negative rho (up, down): 3.279E-06 0.000E+00 total cpu time spent up to now is 1008.2 secs total energy = -463.59199084 Ry Harris-Foulkes estimate = -463.59654134 Ry estimated scf accuracy < 4.42609444 Ry iteration # 21 ecut= 48.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 7.28E-04, avg # of iterations = 1.2 negative rho (up, down): 2.320E-05 0.000E+00 total cpu time spent up to now is 1048.5 secs total energy = -463.41438661 Ry Harris-Foulkes estimate = -463.59669820 Ry estimated scf accuracy < 4.27197969 Ry iteration # 22 ecut= 48.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 7.28E-04, avg # of iterations = 1.8 negative rho (up, down): 5.072E-05 0.000E+00 total cpu time spent up to now is 1089.9 secs total energy = -463.25420360 Ry Harris-Foulkes estimate = -463.43136386 Ry estimated scf accuracy < 2.30159321 Ry iteration # 23 ecut= 48.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 7.28E-04, avg # of iterations = 2.4 total cpu time spent up to now is 1133.3 secs total energy = -463.35387951 Ry Harris-Foulkes estimate = -463.30564968 Ry estimated scf accuracy < 0.12790034 Ry iteration # 24 ecut= 48.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 2.06E-04, avg # of iterations = 3.4 total cpu time spent up to now is 1182.8 secs total energy = -463.24707393 Ry Harris-Foulkes estimate = -463.43037828 Ry estimated scf accuracy < 2.01806408 Ry iteration # 25 ecut= 48.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 2.06E-04, avg # of iterations = 2.8 total cpu time spent up to now is 1232.5 secs total energy = -463.28033290 Ry Harris-Foulkes estimate = -463.29689857 Ry estimated scf accuracy < 0.11759156 Ry iteration # 26 ecut= 48.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 1.90E-04, avg # of iterations = 1.0 total cpu time spent up to now is 1272.3 secs total energy = -463.28759854 Ry Harris-Foulkes estimate = -463.29267465 Ry estimated scf accuracy < 0.03674400 Ry iteration # 27 ecut= 48.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 5.93E-05, avg # of iterations = 2.2 total cpu time spent up to now is 1315.2 secs total energy = -463.29036233 Ry Harris-Foulkes estimate = -463.29061344 Ry estimated scf accuracy < 0.00460350 Ry iteration # 28 ecut= 48.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 7.42E-06, avg # of iterations = 5.2 total cpu time spent up to now is 1364.9 secs total energy = -463.29047733 Ry Harris-Foulkes estimate = -463.29057347 Ry estimated scf accuracy < 0.00041535 Ry iteration # 29 ecut= 48.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 6.70E-07, avg # of iterations = 5.1 total cpu time spent up to now is 1424.0 secs total energy = -463.29031784 Ry Harris-Foulkes estimate = -463.29069478 Ry estimated scf accuracy < 0.00546395 Ry iteration # 30 ecut= 48.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 6.70E-07, avg # of iterations = 1.9 total cpu time spent up to now is 1466.0 secs total energy = -463.29069781 Ry Harris-Foulkes estimate = -463.29068374 Ry estimated scf accuracy < 0.00573548 Ry iteration # 31 ecut= 48.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 6.70E-07, avg # of iterations = 1.0 total cpu time spent up to now is 1505.8 secs total energy = -463.29047630 Ry Harris-Foulkes estimate = -463.29070653 Ry estimated scf accuracy < 0.00685601 Ry iteration # 32 ecut= 48.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 6.70E-07, avg # of iterations = 1.0 total cpu time spent up to now is 1545.8 secs total energy = -463.29057527 Ry Harris-Foulkes estimate = -463.29057587 Ry estimated scf accuracy < 0.00001970 Ry iteration # 33 ecut= 48.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 3.18E-08, avg # of iterations = 3.4 total cpu time spent up to now is 1593.5 secs total energy = -463.29057510 Ry Harris-Foulkes estimate = -463.29058106 Ry estimated scf accuracy < 0.00015357 Ry iteration # 34 ecut= 48.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 3.18E-08, avg # of iterations = 1.0 total cpu time spent up to now is 1633.4 secs total energy = -463.29057834 Ry Harris-Foulkes estimate = -463.29057877 Ry estimated scf accuracy < 0.00000999 Ry iteration # 35 ecut= 48.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 1.61E-08, avg # of iterations = 1.0 total cpu time spent up to now is 1673.3 secs total energy = -463.29057870 Ry Harris-Foulkes estimate = -463.29057891 Ry estimated scf accuracy < 0.00000621 Ry iteration # 36 ecut= 48.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 1.00E-08, avg # of iterations = 1.0 total cpu time spent up to now is 1713.4 secs total energy = -463.29057887 Ry Harris-Foulkes estimate = -463.29057886 Ry estimated scf accuracy < 0.00000025 Ry iteration # 37 ecut= 48.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 4.10E-10, avg # of iterations = 3.5 total cpu time spent up to now is 1759.7 secs total energy = -463.29057890 Ry Harris-Foulkes estimate = -463.29057889 Ry estimated scf accuracy < 0.00000007 Ry iteration # 38 ecut= 48.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 1.18E-10, avg # of iterations = 1.7 total cpu time spent up to now is 1801.2 secs total energy = -463.29057890 Ry Harris-Foulkes estimate = -463.29057890 Ry estimated scf accuracy < 0.00000003 Ry iteration # 39 ecut= 48.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 4.91E-11, avg # of iterations = 1.1 total cpu time spent up to now is 1841.2 secs End of self-consistent calculation k = 0.0000 0.0000 0.0000 ( 13023 PWs) bands (ev): -63.3723 -63.3723 -37.5831 -37.5831 -29.9213 -29.9213 -29.5632 -29.5632 -3.9905 -3.9905 -2.8376 -2.8376 -2.5170 -2.5170 -2.3927 -2.3927 -2.1582 -2.1582 -2.0479 -2.0479 -1.6812 -1.6812 -1.4909 -1.4909 -1.4743 -1.4743 -1.4004 -1.4004 -1.3635 -1.3635 -1.0793 -1.0793 -0.9898 -0.9898 -0.9003 -0.9003 -0.7249 -0.7249 -0.7057 -0.7057 -0.7011 -0.7011 -0.4262 -0.4262 -0.4154 -0.4154 -0.2889 -0.2889 0.1328 0.1328 0.1466 0.1466 0.2492 0.2492 0.2527 0.2527 0.4221 0.4221 0.4927 0.4927 0.8123 0.8123 1.0642 1.0642 1.3549 1.3549 1.5539 1.5539 1.6504 1.6504 2.0446 2.0446 2.1394 2.1394 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 0.0000 0.0000 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 0.1500 ( 13030 PWs) bands (ev): -63.3723 -63.3723 -37.5832 -37.5832 -29.9213 -29.9213 -29.5632 -29.5632 -3.9905 -3.9905 -2.8377 -2.8377 -2.5170 -2.5170 -2.3927 -2.3927 -2.1582 -2.1582 -2.0479 -2.0479 -1.6812 -1.6812 -1.4909 -1.4909 -1.4743 -1.4743 -1.4003 -1.4003 -1.3635 -1.3635 -1.0791 -1.0791 -0.9898 -0.9898 -0.9003 -0.9003 -0.7249 -0.7249 -0.7057 -0.7057 -0.7011 -0.7011 -0.4262 -0.4262 -0.4154 -0.4154 -0.2911 -0.2911 0.1327 0.1327 0.1465 0.1465 0.2492 0.2492 0.2527 0.2527 0.4218 0.4218 0.4927 0.4927 0.8123 0.8123 1.0633 1.0633 1.3538 1.3538 1.5534 1.5534 1.6784 1.6784 2.0443 2.0443 2.1423 2.1423 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 0.0000 0.0000 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 0.2350-0.0000 ( 13027 PWs) bands (ev): -63.3722 -63.3722 -37.5837 -37.5837 -29.9217 -29.9217 -29.5662 -29.5662 -3.7201 -3.7201 -2.7003 -2.7003 -2.3345 -2.3345 -2.2955 -2.2955 -2.0142 -2.0142 -1.8744 -1.8744 -1.7552 -1.7552 -1.5866 -1.5866 -1.5163 -1.5163 -1.3905 -1.3905 -1.2407 -1.2407 -1.1052 -1.1052 -0.9697 -0.9697 -0.9351 -0.9351 -0.8617 -0.8617 -0.8317 -0.8317 -0.7685 -0.7685 -0.5313 -0.5313 -0.3448 -0.3448 -0.2348 -0.2348 -0.0710 -0.0710 0.0055 0.0055 0.2700 0.2700 0.3118 0.3118 0.4209 0.4209 0.4793 0.4793 0.6972 0.6972 0.9333 0.9333 1.1271 1.1271 1.3640 1.3640 1.4756 1.4756 1.6851 1.6851 2.6195 2.6195 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 0.0061 0.0061 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 0.2350 0.1500 ( 13020 PWs) bands (ev): -63.3722 -63.3722 -37.5837 -37.5837 -29.9217 -29.9217 -29.5662 -29.5662 -3.7200 -3.7200 -2.7003 -2.7003 -2.3345 -2.3345 -2.2955 -2.2955 -2.0142 -2.0142 -1.8744 -1.8744 -1.7552 -1.7552 -1.5866 -1.5866 -1.5163 -1.5163 -1.3904 -1.3904 -1.2407 -1.2407 -1.1052 -1.1052 -0.9697 -0.9697 -0.9350 -0.9350 -0.8618 -0.8618 -0.8317 -0.8317 -0.7685 -0.7685 -0.5313 -0.5313 -0.3448 -0.3448 -0.2366 -0.2366 -0.0710 -0.0710 0.0055 0.0055 0.2699 0.2699 0.3118 0.3118 0.4208 0.4208 0.4793 0.4793 0.6973 0.6973 0.9331 0.9331 1.1277 1.1277 1.3675 1.3675 1.4762 1.4762 1.6869 1.6869 2.6534 2.6534 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 0.0061 0.0061 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 0.4699-0.0000 ( 13019 PWs) bands (ev): -63.3721 -63.3721 -37.5848 -37.5848 -29.9228 -29.9228 -29.5728 -29.5728 -3.0622 -3.0622 -2.2703 -2.2703 -2.1936 -2.1936 -1.9370 -1.9370 -1.9099 -1.9099 -1.8686 -1.8686 -1.7400 -1.7400 -1.3846 -1.3846 -1.3700 -1.3700 -1.3446 -1.3446 -1.3329 -1.3329 -1.1394 -1.1394 -1.0373 -1.0373 -1.0267 -1.0267 -0.9511 -0.9511 -0.8533 -0.8533 -0.7849 -0.7849 -0.6225 -0.6225 -0.5104 -0.5104 -0.2624 -0.2624 -0.0246 -0.0246 0.0600 0.0600 0.2010 0.2010 0.2943 0.2943 0.4061 0.4061 0.4187 0.4187 0.4661 0.4661 0.5014 0.5014 1.0211 1.0211 1.2559 1.2559 1.4485 1.4485 1.7773 1.7773 2.7175 2.7175 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 0.9999 0.9999 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.4699 0.1500 ( 13012 PWs) bands (ev): -63.3721 -63.3721 -37.5848 -37.5848 -29.9228 -29.9228 -29.5727 -29.5727 -3.0622 -3.0622 -2.2703 -2.2703 -2.1936 -2.1936 -1.9370 -1.9370 -1.9099 -1.9099 -1.8686 -1.8686 -1.7400 -1.7400 -1.3846 -1.3846 -1.3700 -1.3700 -1.3446 -1.3446 -1.3329 -1.3329 -1.1394 -1.1394 -1.0373 -1.0373 -1.0266 -1.0266 -0.9511 -0.9511 -0.8533 -0.8533 -0.7848 -0.7848 -0.6225 -0.6225 -0.5104 -0.5104 -0.2625 -0.2625 -0.0246 -0.0246 0.0593 0.0593 0.2010 0.2010 0.2941 0.2941 0.4063 0.4063 0.4184 0.4184 0.4661 0.4661 0.5012 0.5012 1.0211 1.0211 1.2569 1.2569 1.4489 1.4489 1.7773 1.7773 2.7173 2.7173 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 0.9999 0.9999 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.7049-0.0000 ( 12998 PWs) bands (ev): -63.3720 -63.3720 -37.5857 -37.5857 -29.9237 -29.9237 -29.5779 -29.5779 -2.6650 -2.6650 -2.2921 -2.2921 -2.0007 -2.0007 -1.8290 -1.8290 -1.7153 -1.7153 -1.6995 -1.6995 -1.6112 -1.6112 -1.5071 -1.5071 -1.3585 -1.3585 -1.2139 -1.2139 -1.1504 -1.1504 -1.1384 -1.1384 -0.9792 -0.9792 -0.9108 -0.9108 -0.7954 -0.7954 -0.7398 -0.7398 -0.7258 -0.7258 -0.5107 -0.5107 -0.4975 -0.4975 -0.2688 -0.2688 -0.0538 -0.0538 0.0758 0.0758 0.1437 0.1437 0.2466 0.2466 0.2819 0.2819 0.3028 0.3028 0.6299 0.6299 0.8721 0.8721 0.8892 0.8892 1.1959 1.1959 1.3212 1.3212 1.9713 1.9713 2.1243 2.1243 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 0.4628 0.4628 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 0.7049 0.1500 ( 12998 PWs) bands (ev): -63.3720 -63.3720 -37.5857 -37.5857 -29.9237 -29.9237 -29.5779 -29.5779 -2.6650 -2.6650 -2.2921 -2.2921 -2.0007 -2.0007 -1.8290 -1.8290 -1.7153 -1.7153 -1.6995 -1.6995 -1.6112 -1.6112 -1.5071 -1.5071 -1.3585 -1.3585 -1.2139 -1.2139 -1.1504 -1.1504 -1.1384 -1.1384 -0.9792 -0.9792 -0.9108 -0.9108 -0.7954 -0.7954 -0.7398 -0.7398 -0.7258 -0.7258 -0.5112 -0.5112 -0.4969 -0.4969 -0.2688 -0.2688 -0.0538 -0.0538 0.0758 0.0758 0.1438 0.1438 0.2466 0.2466 0.2819 0.2819 0.3028 0.3028 0.6300 0.6300 0.8726 0.8726 0.8880 0.8880 1.1957 1.1957 1.3217 1.3217 1.9713 1.9713 2.1242 2.1242 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 0.4623 0.4623 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1429 0.1865-0.0000 ( 13027 PWs) bands (ev): -63.3722 -63.3722 -37.5837 -37.5837 -29.9217 -29.9217 -29.5662 -29.5662 -3.7201 -3.7201 -2.7003 -2.7003 -2.3345 -2.3345 -2.2955 -2.2955 -2.0142 -2.0142 -1.8744 -1.8744 -1.7552 -1.7552 -1.5866 -1.5866 -1.5163 -1.5163 -1.3905 -1.3905 -1.2407 -1.2407 -1.1052 -1.1052 -0.9697 -0.9697 -0.9351 -0.9351 -0.8617 -0.8617 -0.8317 -0.8317 -0.7685 -0.7685 -0.5313 -0.5313 -0.3448 -0.3448 -0.2348 -0.2348 -0.0710 -0.0710 0.0055 0.0055 0.2700 0.2700 0.3118 0.3118 0.4209 0.4209 0.4793 0.4793 0.6972 0.6972 0.9333 0.9333 1.1271 1.1271 1.3640 1.3640 1.4756 1.4756 1.6851 1.6851 2.6195 2.6195 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 0.0061 0.0061 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1429 0.1865 0.1500 ( 13020 PWs) bands (ev): -63.3722 -63.3722 -37.5837 -37.5837 -29.9217 -29.9217 -29.5662 -29.5662 -3.7200 -3.7200 -2.7003 -2.7003 -2.3345 -2.3345 -2.2955 -2.2955 -2.0142 -2.0142 -1.8744 -1.8744 -1.7552 -1.7552 -1.5866 -1.5866 -1.5163 -1.5163 -1.3904 -1.3904 -1.2407 -1.2407 -1.1052 -1.1052 -0.9697 -0.9697 -0.9350 -0.9350 -0.8618 -0.8618 -0.8317 -0.8317 -0.7685 -0.7685 -0.5313 -0.5313 -0.3448 -0.3448 -0.2366 -0.2366 -0.0710 -0.0710 0.0055 0.0055 0.2699 0.2699 0.3118 0.3118 0.4208 0.4208 0.4793 0.4793 0.6973 0.6973 0.9331 0.9331 1.1277 1.1277 1.3675 1.3675 1.4762 1.4762 1.6869 1.6869 2.6534 2.6534 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 0.0061 0.0061 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1429 0.4215-0.0000 ( 12999 PWs) bands (ev): -63.3721 -63.3721 -37.5848 -37.5848 -29.9228 -29.9228 -29.5727 -29.5727 -3.0460 -3.0460 -2.3966 -2.3966 -2.0614 -2.0614 -1.9011 -1.9011 -1.7998 -1.7998 -1.7268 -1.7268 -1.7240 -1.7240 -1.6924 -1.6924 -1.5335 -1.5335 -1.1648 -1.1648 -1.1575 -1.1575 -1.1179 -1.1179 -1.0945 -1.0945 -1.0081 -1.0081 -1.0053 -1.0053 -0.8650 -0.8650 -0.7882 -0.7882 -0.7825 -0.7825 -0.7567 -0.7567 -0.2021 -0.2021 0.1161 0.1161 0.1205 0.1205 0.1317 0.1317 0.2059 0.2059 0.3666 0.3666 0.4244 0.4244 0.4251 0.4251 0.4798 0.4798 0.9975 0.9975 1.2111 1.2111 1.4506 1.4506 1.7797 1.7797 3.3084 3.3084 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1429 0.4215 0.1500 ( 13011 PWs) bands (ev): -63.3721 -63.3721 -37.5848 -37.5848 -29.9228 -29.9228 -29.5727 -29.5727 -3.0460 -3.0460 -2.3966 -2.3966 -2.0614 -2.0614 -1.9011 -1.9011 -1.7998 -1.7998 -1.7268 -1.7268 -1.7240 -1.7240 -1.6924 -1.6924 -1.5335 -1.5335 -1.1648 -1.1648 -1.1575 -1.1575 -1.1179 -1.1179 -1.0945 -1.0945 -1.0081 -1.0081 -1.0053 -1.0053 -0.8650 -0.8650 -0.7882 -0.7882 -0.7826 -0.7826 -0.7567 -0.7567 -0.2025 -0.2025 0.1161 0.1161 0.1205 0.1205 0.1312 0.1312 0.2059 0.2059 0.3666 0.3666 0.4244 0.4244 0.4251 0.4251 0.4795 0.4795 0.9978 0.9978 1.2120 1.2120 1.4508 1.4508 1.7797 1.7797 3.3249 3.3249 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1429 0.6565-0.0000 ( 12977 PWs) bands (ev): -63.3719 -63.3719 -37.5857 -37.5857 -29.9237 -29.9237 -29.5779 -29.5779 -2.5072 -2.5072 -2.2158 -2.2158 -2.0441 -2.0441 -1.9568 -1.9568 -1.8486 -1.8486 -1.5543 -1.5543 -1.4815 -1.4815 -1.3483 -1.3483 -1.3309 -1.3309 -1.2838 -1.2838 -1.2276 -1.2276 -1.1161 -1.1161 -1.0374 -1.0374 -1.0333 -1.0333 -0.9377 -0.9377 -0.8563 -0.8563 -0.6480 -0.6480 -0.5603 -0.5603 -0.4521 -0.4521 -0.4495 -0.4495 -0.0658 -0.0658 0.0216 0.0216 0.0853 0.0853 0.2043 0.2043 0.2527 0.2527 0.4204 0.4204 0.5423 0.5423 0.7662 0.7662 0.9432 0.9432 1.1958 1.1958 1.2739 1.2739 1.9674 1.9674 2.5312 2.5312 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 0.9982 0.9982 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1429 0.6565 0.1500 ( 12992 PWs) bands (ev): -63.3719 -63.3719 -37.5857 -37.5857 -29.9237 -29.9237 -29.5779 -29.5779 -2.5072 -2.5072 -2.2158 -2.2158 -2.0441 -2.0441 -1.9568 -1.9568 -1.8486 -1.8486 -1.5543 -1.5543 -1.4815 -1.4815 -1.3483 -1.3483 -1.3309 -1.3309 -1.2838 -1.2838 -1.2276 -1.2276 -1.1161 -1.1161 -1.0375 -1.0375 -1.0333 -1.0333 -0.9376 -0.9376 -0.8563 -0.8563 -0.6480 -0.6480 -0.5604 -0.5604 -0.4520 -0.4520 -0.4495 -0.4495 -0.0658 -0.0658 0.0216 0.0216 0.0853 0.0853 0.2042 0.2042 0.2527 0.2527 0.4204 0.4204 0.5422 0.5422 0.7655 0.7655 0.9431 0.9431 1.1956 1.1956 1.2744 1.2744 1.9673 1.9673 2.5313 2.5313 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 0.9982 0.9982 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1429 0.8914-0.0000 ( 12974 PWs) bands (ev): -63.3719 -63.3719 -37.5857 -37.5857 -29.9237 -29.9237 -29.5778 -29.5778 -2.7774 -2.7774 -2.3619 -2.3619 -2.0017 -2.0017 -1.9066 -1.9066 -1.7916 -1.7916 -1.7217 -1.7217 -1.6804 -1.6804 -1.3906 -1.3906 -1.2354 -1.2354 -1.1739 -1.1739 -1.1080 -1.1080 -1.0976 -1.0976 -0.9868 -0.9868 -0.8492 -0.8492 -0.8032 -0.8032 -0.7348 -0.7348 -0.5567 -0.5567 -0.3683 -0.3683 -0.3225 -0.3225 -0.1691 -0.1691 -0.0971 -0.0971 0.0300 0.0300 0.1788 0.1788 0.2029 0.2029 0.2546 0.2546 0.4714 0.4714 0.6310 0.6310 0.6544 0.6544 1.1731 1.1731 1.1925 1.1925 1.3915 1.3915 1.7753 1.7753 1.9907 1.9907 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 0.4438 0.4438 0.1249 0.1249 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1429 0.8914 0.1500 ( 12976 PWs) bands (ev): -63.3719 -63.3719 -37.5857 -37.5857 -29.9237 -29.9237 -29.5778 -29.5778 -2.7774 -2.7774 -2.3619 -2.3619 -2.0017 -2.0017 -1.9066 -1.9066 -1.7916 -1.7916 -1.7217 -1.7217 -1.6804 -1.6804 -1.3906 -1.3906 -1.2354 -1.2354 -1.1739 -1.1739 -1.1080 -1.1080 -1.0976 -1.0976 -0.9869 -0.9869 -0.8493 -0.8493 -0.8032 -0.8032 -0.7348 -0.7348 -0.5567 -0.5567 -0.3681 -0.3681 -0.3225 -0.3225 -0.1691 -0.1691 -0.0971 -0.0971 0.0299 0.0299 0.1789 0.1789 0.2032 0.2032 0.2543 0.2543 0.4714 0.4714 0.6310 0.6310 0.6544 0.6544 1.1754 1.1754 1.1891 1.1891 1.3920 1.3920 1.7753 1.7753 1.9908 1.9908 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 0.4428 0.4428 0.1248 0.1248 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1429-0.5183 0.0000 ( 12996 PWs) bands (ev): -63.3721 -63.3721 -37.5848 -37.5848 -29.9228 -29.9228 -29.5728 -29.5728 -3.0643 -3.0643 -2.4105 -2.4105 -2.2584 -2.2584 -1.9931 -1.9931 -1.8479 -1.8479 -1.8046 -1.8046 -1.6635 -1.6635 -1.6292 -1.6292 -1.5240 -1.5240 -1.2566 -1.2566 -1.1212 -1.1212 -1.0227 -1.0227 -0.9777 -0.9777 -0.9600 -0.9600 -0.8630 -0.8630 -0.8264 -0.8264 -0.7881 -0.7881 -0.4156 -0.4156 -0.3409 -0.3409 -0.3369 -0.3369 0.0098 0.0098 0.0977 0.0977 0.1343 0.1343 0.2732 0.2732 0.2972 0.2972 0.4852 0.4852 0.5017 0.5017 0.5743 0.5743 1.0977 1.0977 1.3990 1.3990 1.4782 1.4782 1.7575 1.7575 1.9439 1.9439 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 0.9999 0.9999 0.9810 0.9810 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1429-0.5183 0.1500 ( 13009 PWs) bands (ev): -63.3721 -63.3721 -37.5848 -37.5848 -29.9228 -29.9228 -29.5728 -29.5728 -3.0643 -3.0643 -2.4105 -2.4105 -2.2584 -2.2584 -1.9931 -1.9931 -1.8479 -1.8479 -1.8046 -1.8046 -1.6635 -1.6635 -1.6292 -1.6292 -1.5240 -1.5240 -1.2566 -1.2566 -1.1212 -1.1212 -1.0227 -1.0227 -0.9777 -0.9777 -0.9600 -0.9600 -0.8629 -0.8629 -0.8263 -0.8263 -0.7880 -0.7880 -0.4155 -0.4155 -0.3409 -0.3409 -0.3370 -0.3370 0.0098 0.0098 0.0972 0.0972 0.1345 0.1345 0.2730 0.2730 0.2968 0.2968 0.4852 0.4852 0.5017 0.5017 0.5742 0.5742 1.0975 1.0975 1.3996 1.3996 1.4787 1.4787 1.7570 1.7570 1.9438 1.9438 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 0.9999 0.9999 0.9811 0.9811 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1429-0.2834 0.0000 ( 13008 PWs) bands (ev): -63.3722 -63.3722 -37.5836 -37.5836 -29.9217 -29.9217 -29.5662 -29.5662 -3.5569 -3.5569 -2.6160 -2.6160 -2.5108 -2.5108 -2.2311 -2.2311 -1.9126 -1.9126 -1.7942 -1.7942 -1.7651 -1.7651 -1.7216 -1.7216 -1.5799 -1.5799 -1.3638 -1.3638 -1.1993 -1.1993 -1.1934 -1.1934 -1.0006 -1.0006 -0.9157 -0.9157 -0.8591 -0.8591 -0.8099 -0.8099 -0.7695 -0.7695 -0.6298 -0.6298 -0.4399 -0.4399 -0.2103 -0.2103 0.0085 0.0085 0.1102 0.1102 0.2003 0.2003 0.2885 0.2885 0.3798 0.3798 0.4373 0.4373 0.6533 0.6533 0.7271 0.7271 1.0712 1.0712 1.3055 1.3055 1.7518 1.7518 1.8188 1.8188 1.9146 1.9146 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 0.1342 0.1342 0.0007 0.0007 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1429-0.2834 0.1500 ( 13028 PWs) bands (ev): -63.3723 -63.3723 -37.5837 -37.5837 -29.9217 -29.9217 -29.5663 -29.5663 -3.5569 -3.5569 -2.6160 -2.6160 -2.5109 -2.5109 -2.2311 -2.2311 -1.9126 -1.9126 -1.7942 -1.7942 -1.7652 -1.7652 -1.7216 -1.7216 -1.5800 -1.5800 -1.3639 -1.3639 -1.1993 -1.1993 -1.1934 -1.1934 -1.0005 -1.0005 -0.9156 -0.9156 -0.8591 -0.8591 -0.8099 -0.8099 -0.7695 -0.7695 -0.6298 -0.6298 -0.4400 -0.4400 -0.2115 -0.2115 0.0085 0.0085 0.1098 0.1098 0.2004 0.2004 0.2885 0.2885 0.3798 0.3798 0.4372 0.4372 0.6533 0.6533 0.7271 0.7271 1.0723 1.0723 1.3062 1.3062 1.7517 1.7517 1.8185 1.8185 1.9163 1.9163 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 0.1343 0.1343 0.0007 0.0007 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1429-0.0484 0.0000 ( 13043 PWs) bands (ev): -63.3723 -63.3723 -37.5832 -37.5832 -29.9213 -29.9213 -29.5633 -29.5633 -3.8815 -3.8815 -2.7903 -2.7903 -2.5720 -2.5720 -2.4179 -2.4179 -2.1088 -2.1088 -1.8963 -1.8963 -1.7682 -1.7682 -1.6750 -1.6750 -1.4298 -1.4298 -1.3510 -1.3510 -1.1900 -1.1900 -1.0775 -1.0775 -1.0531 -1.0531 -0.9462 -0.9462 -0.7626 -0.7626 -0.7605 -0.7605 -0.6388 -0.6388 -0.5262 -0.5262 -0.4336 -0.4336 -0.2653 -0.2653 -0.2137 -0.2137 0.0996 0.0996 0.3664 0.3664 0.3692 0.3692 0.4511 0.4511 0.6265 0.6265 0.6787 0.6787 0.7652 0.7652 1.1106 1.1106 1.3122 1.3122 2.0223 2.0223 2.0732 2.0732 2.1008 2.1008 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 0.5249 0.5249 0.0234 0.0234 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1429-0.0484 0.1500 ( 13022 PWs) bands (ev): -63.3723 -63.3723 -37.5831 -37.5831 -29.9213 -29.9213 -29.5633 -29.5633 -3.8815 -3.8815 -2.7903 -2.7903 -2.5719 -2.5719 -2.4179 -2.4179 -2.1088 -2.1088 -1.8963 -1.8963 -1.7682 -1.7682 -1.6750 -1.6750 -1.4297 -1.4297 -1.3509 -1.3509 -1.1900 -1.1900 -1.0775 -1.0775 -1.0531 -1.0531 -0.9462 -0.9462 -0.7627 -0.7627 -0.7604 -0.7604 -0.6388 -0.6388 -0.5262 -0.5262 -0.4336 -0.4336 -0.2674 -0.2674 -0.2136 -0.2136 0.0997 0.0997 0.3662 0.3662 0.3692 0.3692 0.4511 0.4511 0.6266 0.6266 0.6787 0.6787 0.7653 0.7653 1.1117 1.1117 1.3142 1.3142 2.0381 2.0381 2.0743 2.0743 2.1099 2.1099 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 0.5237 0.5237 0.0234 0.0234 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2857 0.3731-0.0000 ( 13019 PWs) bands (ev): -63.3721 -63.3721 -37.5848 -37.5848 -29.9228 -29.9228 -29.5728 -29.5728 -3.0622 -3.0622 -2.2703 -2.2703 -2.1936 -2.1936 -1.9370 -1.9370 -1.9098 -1.9098 -1.8686 -1.8686 -1.7400 -1.7400 -1.3846 -1.3846 -1.3700 -1.3700 -1.3446 -1.3446 -1.3329 -1.3329 -1.1394 -1.1394 -1.0373 -1.0373 -1.0267 -1.0267 -0.9511 -0.9511 -0.8533 -0.8533 -0.7849 -0.7849 -0.6225 -0.6225 -0.5104 -0.5104 -0.2624 -0.2624 -0.0246 -0.0246 0.0600 0.0600 0.2010 0.2010 0.2943 0.2943 0.4061 0.4061 0.4187 0.4187 0.4661 0.4661 0.5014 0.5014 1.0211 1.0211 1.2559 1.2559 1.4485 1.4485 1.7773 1.7773 2.7175 2.7175 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 0.9999 0.9999 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2857 0.3731 0.1500 ( 13012 PWs) bands (ev): -63.3721 -63.3721 -37.5848 -37.5848 -29.9228 -29.9228 -29.5727 -29.5727 -3.0622 -3.0622 -2.2703 -2.2703 -2.1936 -2.1936 -1.9370 -1.9370 -1.9099 -1.9099 -1.8686 -1.8686 -1.7400 -1.7400 -1.3846 -1.3846 -1.3700 -1.3700 -1.3446 -1.3446 -1.3329 -1.3329 -1.1394 -1.1394 -1.0373 -1.0373 -1.0266 -1.0266 -0.9511 -0.9511 -0.8533 -0.8533 -0.7848 -0.7848 -0.6225 -0.6225 -0.5104 -0.5104 -0.2625 -0.2625 -0.0246 -0.0246 0.0593 0.0593 0.2010 0.2010 0.2941 0.2941 0.4063 0.4063 0.4184 0.4184 0.4661 0.4661 0.5012 0.5012 1.0211 1.0211 1.2569 1.2569 1.4489 1.4489 1.7773 1.7773 2.7173 2.7173 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 0.9999 0.9999 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2857 0.6081-0.0000 ( 12977 PWs) bands (ev): -63.3719 -63.3719 -37.5857 -37.5857 -29.9237 -29.9237 -29.5779 -29.5779 -2.5072 -2.5072 -2.2158 -2.2158 -2.0441 -2.0441 -1.9568 -1.9568 -1.8486 -1.8486 -1.5543 -1.5543 -1.4815 -1.4815 -1.3483 -1.3483 -1.3309 -1.3309 -1.2838 -1.2838 -1.2276 -1.2276 -1.1161 -1.1161 -1.0374 -1.0374 -1.0333 -1.0333 -0.9377 -0.9377 -0.8563 -0.8563 -0.6480 -0.6480 -0.5603 -0.5603 -0.4521 -0.4521 -0.4495 -0.4495 -0.0658 -0.0658 0.0216 0.0216 0.0853 0.0853 0.2043 0.2043 0.2527 0.2527 0.4203 0.4203 0.5423 0.5423 0.7662 0.7662 0.9432 0.9432 1.1958 1.1958 1.2739 1.2739 1.9674 1.9674 2.5312 2.5312 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 0.9982 0.9982 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2857 0.6081 0.1500 ( 12992 PWs) bands (ev): -63.3719 -63.3719 -37.5857 -37.5857 -29.9237 -29.9237 -29.5779 -29.5779 -2.5072 -2.5072 -2.2158 -2.2158 -2.0441 -2.0441 -1.9568 -1.9568 -1.8486 -1.8486 -1.5543 -1.5543 -1.4815 -1.4815 -1.3483 -1.3483 -1.3309 -1.3309 -1.2838 -1.2838 -1.2276 -1.2276 -1.1161 -1.1161 -1.0375 -1.0375 -1.0333 -1.0333 -0.9376 -0.9376 -0.8563 -0.8563 -0.6480 -0.6480 -0.5604 -0.5604 -0.4520 -0.4520 -0.4495 -0.4495 -0.0658 -0.0658 0.0216 0.0216 0.0853 0.0853 0.2042 0.2042 0.2527 0.2527 0.4204 0.4204 0.5422 0.5422 0.7655 0.7655 0.9431 0.9431 1.1956 1.1956 1.2744 1.2744 1.9673 1.9673 2.5313 2.5313 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 0.9982 0.9982 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2857 0.8430-0.0000 ( 12960 PWs) bands (ev): -63.3719 -63.3719 -37.5856 -37.5856 -29.9237 -29.9237 -29.5778 -29.5778 -2.8154 -2.8154 -2.3895 -2.3895 -2.0435 -2.0435 -1.8599 -1.8599 -1.8048 -1.8048 -1.7796 -1.7796 -1.7776 -1.7776 -1.3357 -1.3357 -1.2074 -1.2074 -1.0799 -1.0799 -1.0347 -1.0347 -0.9972 -0.9972 -0.9954 -0.9954 -0.9907 -0.9907 -0.8354 -0.8354 -0.6401 -0.6401 -0.4086 -0.4086 -0.2000 -0.2000 -0.1849 -0.1849 -0.1811 -0.1811 -0.0998 -0.0998 -0.0267 -0.0267 0.0905 0.0905 0.1264 0.1264 0.1293 0.1293 0.5646 0.5646 0.6018 0.6018 0.6024 0.6024 1.1884 1.1884 1.4285 1.4285 1.6623 1.6623 1.7069 1.7069 1.7234 1.7234 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 0.9906 0.9906 0.8723 0.8723 0.8669 0.8669 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2857 0.8430 0.1500 ( 12968 PWs) bands (ev): -63.3719 -63.3719 -37.5857 -37.5857 -29.9237 -29.9237 -29.5778 -29.5778 -2.8154 -2.8154 -2.3895 -2.3895 -2.0435 -2.0435 -1.8599 -1.8599 -1.8047 -1.8047 -1.7796 -1.7796 -1.7776 -1.7776 -1.3357 -1.3357 -1.2074 -1.2074 -1.0799 -1.0799 -1.0347 -1.0347 -0.9972 -0.9972 -0.9955 -0.9955 -0.9906 -0.9906 -0.8354 -0.8354 -0.6401 -0.6401 -0.4086 -0.4086 -0.2001 -0.2001 -0.1849 -0.1849 -0.1811 -0.1811 -0.0997 -0.0997 -0.0264 -0.0264 0.0904 0.0904 0.1261 0.1261 0.1292 0.1292 0.5646 0.5646 0.6018 0.6018 0.6024 0.6024 1.1886 1.1886 1.4282 1.4282 1.6643 1.6643 1.7064 1.7064 1.7205 1.7205 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 0.9905 0.9905 0.8724 0.8724 0.8669 0.8669 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2857 1.0780-0.0000 ( 13017 PWs) bands (ev): -63.3721 -63.3721 -37.5848 -37.5848 -29.9228 -29.9228 -29.5728 -29.5728 -3.0331 -3.0331 -2.5696 -2.5696 -2.3954 -2.3954 -1.9682 -1.9682 -1.8436 -1.8436 -1.7503 -1.7503 -1.6534 -1.6534 -1.6309 -1.6309 -1.3635 -1.3635 -1.2703 -1.2703 -1.1451 -1.1451 -0.9798 -0.9798 -0.8675 -0.8675 -0.8232 -0.8232 -0.7698 -0.7698 -0.7647 -0.7647 -0.7430 -0.7430 -0.4366 -0.4366 -0.3413 -0.3413 -0.1967 -0.1967 -0.1254 -0.1254 0.0139 0.0139 0.1168 0.1168 0.2537 0.2537 0.3952 0.3952 0.4599 0.4599 0.5707 0.5707 0.6307 0.6307 1.0162 1.0162 1.1383 1.1383 1.5527 1.5527 1.6253 1.6253 1.7919 1.7919 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 0.9853 0.9853 0.4490 0.4490 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2857 1.0780 0.1500 ( 13001 PWs) bands (ev): -63.3721 -63.3721 -37.5848 -37.5848 -29.9228 -29.9228 -29.5728 -29.5728 -3.0331 -3.0331 -2.5696 -2.5696 -2.3954 -2.3954 -1.9682 -1.9682 -1.8436 -1.8436 -1.7503 -1.7503 -1.6534 -1.6534 -1.6309 -1.6309 -1.3635 -1.3635 -1.2703 -1.2703 -1.1450 -1.1450 -0.9798 -0.9798 -0.8676 -0.8676 -0.8231 -0.8231 -0.7705 -0.7705 -0.7646 -0.7646 -0.7422 -0.7422 -0.4366 -0.4366 -0.3413 -0.3413 -0.1964 -0.1964 -0.1254 -0.1254 0.0137 0.0137 0.1168 0.1168 0.2537 0.2537 0.3945 0.3945 0.4600 0.4600 0.5707 0.5707 0.6306 0.6306 1.0161 1.0161 1.1371 1.1371 1.5532 1.5532 1.6256 1.6256 1.7921 1.7921 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 0.9853 0.9853 0.4511 0.4511 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2857-0.3318 0.0000 ( 13034 PWs) bands (ev): -63.3723 -63.3723 -37.5837 -37.5837 -29.9218 -29.9218 -29.5663 -29.5663 -3.2743 -3.2743 -2.7634 -2.7634 -2.3333 -2.3333 -2.1913 -2.1913 -2.0778 -2.0778 -1.9300 -1.9300 -1.6713 -1.6713 -1.5499 -1.5499 -1.5204 -1.5204 -1.4046 -1.4046 -1.3346 -1.3346 -1.2607 -1.2607 -1.0037 -1.0037 -0.9078 -0.9078 -0.8334 -0.8334 -0.8133 -0.8133 -0.7320 -0.7320 -0.5401 -0.5401 -0.4969 -0.4969 -0.2659 -0.2659 -0.2276 -0.2276 -0.0515 -0.0515 0.0507 0.0507 0.2800 0.2800 0.3603 0.3603 0.4184 0.4184 0.5799 0.5799 0.9443 0.9443 1.0151 1.0151 1.0294 1.0294 1.2679 1.2679 1.8842 1.8842 2.3551 2.3551 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 0.9715 0.9715 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2857-0.3318 0.1500 ( 13027 PWs) bands (ev): -63.3723 -63.3723 -37.5837 -37.5837 -29.9218 -29.9218 -29.5663 -29.5663 -3.2743 -3.2743 -2.7634 -2.7634 -2.3333 -2.3333 -2.1912 -2.1912 -2.0778 -2.0778 -1.9300 -1.9300 -1.6713 -1.6713 -1.5499 -1.5499 -1.5204 -1.5204 -1.4045 -1.4045 -1.3346 -1.3346 -1.2607 -1.2607 -1.0037 -1.0037 -0.9077 -0.9077 -0.8334 -0.8334 -0.8133 -0.8133 -0.7319 -0.7319 -0.5401 -0.5401 -0.4969 -0.4969 -0.2659 -0.2659 -0.2273 -0.2273 -0.0517 -0.0517 0.0498 0.0498 0.2800 0.2800 0.3602 0.3602 0.4185 0.4185 0.5798 0.5798 0.9431 0.9431 1.0166 1.0166 1.0295 1.0295 1.2674 1.2674 1.8851 1.8851 2.3553 2.3554 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 0.9716 0.9716 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2857-0.0968 0.0000 ( 13047 PWs) bands (ev): -63.3723 -63.3723 -37.5832 -37.5832 -29.9213 -29.9213 -29.5634 -29.5634 -3.5671 -3.5671 -2.8268 -2.8268 -2.6118 -2.6118 -2.1302 -2.1302 -1.9832 -1.9832 -1.9614 -1.9614 -1.8973 -1.8973 -1.6577 -1.6577 -1.5247 -1.5247 -1.3622 -1.3622 -1.3244 -1.3244 -1.0956 -1.0956 -1.0080 -1.0080 -0.8919 -0.8919 -0.8523 -0.8523 -0.8226 -0.8226 -0.8097 -0.8097 -0.5919 -0.5919 -0.5083 -0.5083 -0.2087 -0.2087 -0.0909 -0.0909 -0.0800 -0.0800 -0.0005 -0.0005 0.2239 0.2239 0.3563 0.3563 0.4533 0.4533 0.6421 0.6421 0.9003 0.9003 1.1416 1.1416 1.1522 1.1522 1.2401 1.2401 2.0871 2.0871 2.4792 2.4792 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 0.2607 0.2607 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2857-0.0968 0.1500 ( 13041 PWs) bands (ev): -63.3723 -63.3723 -37.5832 -37.5832 -29.9213 -29.9213 -29.5634 -29.5634 -3.5671 -3.5671 -2.8268 -2.8268 -2.6118 -2.6118 -2.1302 -2.1302 -1.9832 -1.9832 -1.9614 -1.9614 -1.8973 -1.8973 -1.6577 -1.6577 -1.5247 -1.5247 -1.3622 -1.3622 -1.3244 -1.3244 -1.0956 -1.0956 -1.0078 -1.0078 -0.8919 -0.8919 -0.8523 -0.8523 -0.8226 -0.8226 -0.8097 -0.8097 -0.5919 -0.5919 -0.5083 -0.5083 -0.2100 -0.2100 -0.0906 -0.0906 -0.0803 -0.0803 -0.0006 -0.0006 0.2237 0.2237 0.3562 0.3562 0.4533 0.4533 0.6421 0.6421 0.9019 0.9019 1.1427 1.1427 1.1522 1.1522 1.2377 1.2377 2.0871 2.0871 2.4955 2.4955 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 0.2610 0.2610 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2857 0.1381-0.0000 ( 13008 PWs) bands (ev): -63.3722 -63.3722 -37.5836 -37.5836 -29.9217 -29.9217 -29.5662 -29.5662 -3.5569 -3.5569 -2.6160 -2.6160 -2.5108 -2.5108 -2.2311 -2.2311 -1.9126 -1.9126 -1.7942 -1.7942 -1.7651 -1.7651 -1.7216 -1.7216 -1.5799 -1.5799 -1.3638 -1.3638 -1.1993 -1.1993 -1.1934 -1.1934 -1.0006 -1.0006 -0.9157 -0.9157 -0.8591 -0.8591 -0.8099 -0.8099 -0.7695 -0.7695 -0.6298 -0.6298 -0.4399 -0.4399 -0.2103 -0.2103 0.0085 0.0085 0.1102 0.1102 0.2003 0.2003 0.2885 0.2885 0.3798 0.3798 0.4373 0.4373 0.6533 0.6533 0.7271 0.7271 1.0712 1.0712 1.3055 1.3055 1.7518 1.7518 1.8188 1.8188 1.9146 1.9146 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 0.1342 0.1342 0.0007 0.0007 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2857 0.1381 0.1500 ( 13028 PWs) bands (ev): -63.3723 -63.3723 -37.5837 -37.5837 -29.9217 -29.9217 -29.5663 -29.5663 -3.5569 -3.5569 -2.6160 -2.6160 -2.5109 -2.5109 -2.2311 -2.2311 -1.9126 -1.9126 -1.7942 -1.7942 -1.7652 -1.7652 -1.7216 -1.7216 -1.5800 -1.5800 -1.3639 -1.3639 -1.1993 -1.1993 -1.1934 -1.1934 -1.0005 -1.0005 -0.9156 -0.9156 -0.8591 -0.8591 -0.8099 -0.8099 -0.7695 -0.7695 -0.6298 -0.6298 -0.4400 -0.4400 -0.2115 -0.2115 0.0085 0.0085 0.1098 0.1098 0.2004 0.2004 0.2885 0.2885 0.3798 0.3798 0.4372 0.4372 0.6533 0.6533 0.7271 0.7271 1.0723 1.0723 1.3062 1.3062 1.7517 1.7517 1.8185 1.8185 1.9163 1.9163 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 0.1343 0.1343 0.0007 0.0007 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4286 0.5596-0.0000 ( 12998 PWs) bands (ev): -63.3720 -63.3720 -37.5857 -37.5857 -29.9237 -29.9237 -29.5779 -29.5779 -2.6650 -2.6650 -2.2921 -2.2921 -2.0007 -2.0007 -1.8290 -1.8290 -1.7153 -1.7153 -1.6995 -1.6995 -1.6112 -1.6112 -1.5071 -1.5071 -1.3585 -1.3585 -1.2139 -1.2139 -1.1504 -1.1504 -1.1384 -1.1384 -0.9792 -0.9792 -0.9108 -0.9108 -0.7954 -0.7954 -0.7398 -0.7398 -0.7258 -0.7258 -0.5107 -0.5107 -0.4975 -0.4975 -0.2688 -0.2688 -0.0538 -0.0538 0.0758 0.0758 0.1437 0.1437 0.2466 0.2466 0.2819 0.2819 0.3028 0.3028 0.6299 0.6299 0.8721 0.8721 0.8892 0.8892 1.1959 1.1959 1.3212 1.3212 1.9713 1.9713 2.1243 2.1243 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 0.4628 0.4628 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 = 0.4286 0.5596 0.1500 ( 12998 PWs) bands (ev): -63.3720 -63.3720 -37.5857 -37.5857 -29.9237 -29.9237 -29.5779 -29.5779 -2.6650 -2.6650 -2.2921 -2.2921 -2.0007 -2.0007 -1.8290 -1.8290 -1.7153 -1.7153 -1.6995 -1.6995 -1.6112 -1.6112 -1.5071 -1.5071 -1.3585 -1.3585 -1.2139 -1.2139 -1.1504 -1.1504 -1.1384 -1.1384 -0.9792 -0.9792 -0.9108 -0.9108 -0.7954 -0.7954 -0.7398 -0.7398 -0.7258 -0.7258 -0.5112 -0.5112 -0.4969 -0.4969 -0.2688 -0.2688 -0.0538 -0.0538 0.0758 0.0758 0.1438 0.1438 0.2466 0.2466 0.2819 0.2819 0.3028 0.3028 0.6300 0.6300 0.8726 0.8726 0.8880 0.8880 1.1957 1.1957 1.3217 1.3217 1.9713 1.9713 2.1242 2.1242 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 0.4623 0.4623 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 = 0.4286 0.7946-0.0000 ( 12974 PWs) bands (ev): -63.3719 -63.3719 -37.5857 -37.5857 -29.9237 -29.9237 -29.5778 -29.5778 -2.7774 -2.7774 -2.3619 -2.3619 -2.0017 -2.0017 -1.9066 -1.9066 -1.7916 -1.7916 -1.7217 -1.7217 -1.6804 -1.6804 -1.3906 -1.3906 -1.2354 -1.2354 -1.1739 -1.1739 -1.1080 -1.1080 -1.0976 -1.0976 -0.9868 -0.9868 -0.8492 -0.8492 -0.8032 -0.8032 -0.7348 -0.7348 -0.5567 -0.5567 -0.3683 -0.3683 -0.3225 -0.3225 -0.1691 -0.1691 -0.0971 -0.0971 0.0300 0.0300 0.1788 0.1788 0.2029 0.2029 0.2546 0.2546 0.4714 0.4714 0.6310 0.6310 0.6544 0.6544 1.1731 1.1731 1.1925 1.1925 1.3915 1.3915 1.7753 1.7753 1.9907 1.9907 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 0.4438 0.4438 0.1249 0.1249 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4286 0.7946 0.1500 ( 12976 PWs) bands (ev): -63.3719 -63.3719 -37.5857 -37.5857 -29.9237 -29.9237 -29.5778 -29.5778 -2.7774 -2.7774 -2.3619 -2.3619 -2.0017 -2.0017 -1.9066 -1.9066 -1.7916 -1.7916 -1.7217 -1.7217 -1.6804 -1.6804 -1.3906 -1.3906 -1.2354 -1.2354 -1.1739 -1.1739 -1.1080 -1.1080 -1.0976 -1.0976 -0.9869 -0.9869 -0.8493 -0.8493 -0.8032 -0.8032 -0.7348 -0.7348 -0.5567 -0.5567 -0.3681 -0.3681 -0.3225 -0.3225 -0.1691 -0.1691 -0.0971 -0.0971 0.0299 0.0299 0.1789 0.1789 0.2032 0.2032 0.2543 0.2543 0.4714 0.4714 0.6310 0.6310 0.6544 0.6544 1.1754 1.1754 1.1891 1.1891 1.3920 1.3920 1.7753 1.7753 1.9908 1.9908 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 0.4428 0.4428 0.1248 0.1248 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4286 1.0296-0.0000 ( 13017 PWs) bands (ev): -63.3721 -63.3721 -37.5848 -37.5848 -29.9228 -29.9228 -29.5728 -29.5728 -3.0331 -3.0331 -2.5696 -2.5696 -2.3954 -2.3954 -1.9682 -1.9682 -1.8436 -1.8436 -1.7503 -1.7503 -1.6534 -1.6534 -1.6309 -1.6309 -1.3635 -1.3635 -1.2703 -1.2703 -1.1451 -1.1451 -0.9798 -0.9798 -0.8675 -0.8675 -0.8232 -0.8232 -0.7698 -0.7698 -0.7647 -0.7647 -0.7430 -0.7430 -0.4366 -0.4366 -0.3413 -0.3413 -0.1967 -0.1967 -0.1254 -0.1254 0.0139 0.0139 0.1168 0.1168 0.2537 0.2537 0.3952 0.3952 0.4599 0.4599 0.5707 0.5707 0.6307 0.6307 1.0162 1.0162 1.1383 1.1383 1.5527 1.5527 1.6253 1.6253 1.7919 1.7919 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 0.9853 0.9853 0.4490 0.4490 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4286 1.0296 0.1500 ( 13001 PWs) bands (ev): -63.3721 -63.3721 -37.5848 -37.5848 -29.9228 -29.9228 -29.5728 -29.5728 -3.0331 -3.0331 -2.5696 -2.5696 -2.3954 -2.3954 -1.9682 -1.9682 -1.8436 -1.8436 -1.7503 -1.7503 -1.6534 -1.6534 -1.6309 -1.6309 -1.3635 -1.3635 -1.2703 -1.2703 -1.1450 -1.1450 -0.9798 -0.9798 -0.8676 -0.8676 -0.8231 -0.8231 -0.7705 -0.7705 -0.7646 -0.7646 -0.7422 -0.7422 -0.4366 -0.4366 -0.3413 -0.3413 -0.1964 -0.1964 -0.1254 -0.1254 0.0137 0.0137 0.1168 0.1168 0.2537 0.2537 0.3945 0.3945 0.4600 0.4600 0.5707 0.5707 0.6306 0.6306 1.0161 1.0161 1.1371 1.1371 1.5532 1.5532 1.6256 1.6256 1.7921 1.7921 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 0.9853 0.9853 0.4512 0.4512 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4286 1.2645-0.0000 ( 13046 PWs) bands (ev): -63.3723 -63.3723 -37.5837 -37.5837 -29.9218 -29.9218 -29.5664 -29.5664 -3.0561 -3.0561 -2.8315 -2.8315 -2.5230 -2.5230 -2.0004 -2.0004 -1.9874 -1.9874 -1.8385 -1.8385 -1.8328 -1.8328 -1.6450 -1.6450 -1.5920 -1.5920 -1.4109 -1.4109 -1.3199 -1.3199 -1.0272 -1.0272 -0.9482 -0.9482 -0.9435 -0.9435 -0.8733 -0.8733 -0.8151 -0.8151 -0.8148 -0.8148 -0.5841 -0.5841 -0.4572 -0.4572 -0.4178 -0.4178 -0.4171 -0.4171 0.0377 0.0377 0.0406 0.0406 0.3394 0.3394 0.3431 0.3431 0.4521 0.4521 0.5354 0.5354 0.5374 0.5374 0.9980 0.9980 1.1651 1.1651 1.2580 1.2580 1.9074 1.9074 2.4259 2.4259 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 0.9989 0.9989 0.9987 0.9987 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4286 1.2645 0.1500 ( 13011 PWs) bands (ev): -63.3722 -63.3722 -37.5837 -37.5837 -29.9218 -29.9218 -29.5663 -29.5663 -3.0561 -3.0561 -2.8315 -2.8315 -2.5230 -2.5230 -2.0004 -2.0004 -1.9874 -1.9874 -1.8385 -1.8385 -1.8328 -1.8328 -1.6450 -1.6450 -1.5920 -1.5920 -1.4109 -1.4109 -1.3199 -1.3199 -1.0272 -1.0272 -0.9482 -0.9482 -0.9435 -0.9435 -0.8733 -0.8733 -0.8150 -0.8150 -0.8148 -0.8148 -0.5840 -0.5840 -0.4574 -0.4574 -0.4179 -0.4179 -0.4163 -0.4163 0.0374 0.0374 0.0402 0.0402 0.3392 0.3392 0.3428 0.3428 0.4521 0.4521 0.5349 0.5349 0.5370 0.5370 0.9988 0.9988 1.1651 1.1651 1.2574 1.2574 1.9081 1.9081 2.4261 2.4261 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 0.9989 0.9989 0.9987 0.9987 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4286-0.1452 0.0000 ( 13035 PWs) bands (ev): -63.3723 -63.3723 -37.5832 -37.5832 -29.9214 -29.9214 -29.5634 -29.5634 -3.1220 -3.1220 -2.9485 -2.9485 -2.4169 -2.4169 -2.2789 -2.2789 -2.0975 -2.0975 -1.8058 -1.8058 -1.7284 -1.7284 -1.6822 -1.6822 -1.6483 -1.6483 -1.4049 -1.4049 -1.4022 -1.4022 -1.3357 -1.3357 -1.1976 -1.1976 -0.9181 -0.9181 -0.8773 -0.8773 -0.8379 -0.8379 -0.8308 -0.8308 -0.6199 -0.6199 -0.4173 -0.4173 -0.3502 -0.3502 -0.2074 -0.2074 0.0345 0.0345 0.0937 0.0937 0.1252 0.1252 0.2206 0.2206 0.4958 0.4958 0.5071 0.5071 0.6054 0.6054 0.7660 0.7660 1.2230 1.2230 1.4445 1.4445 2.0795 2.0795 2.5379 2.5379 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 0.9999 0.9999 0.9999 0.9999 0.8391 0.8391 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4286-0.1452 0.1500 ( 13038 PWs) bands (ev): -63.3723 -63.3723 -37.5832 -37.5832 -29.9213 -29.9213 -29.5635 -29.5635 -3.1220 -3.1220 -2.9485 -2.9485 -2.4169 -2.4169 -2.2789 -2.2789 -2.0975 -2.0975 -1.8058 -1.8058 -1.7284 -1.7284 -1.6822 -1.6822 -1.6483 -1.6483 -1.4049 -1.4049 -1.4022 -1.4022 -1.3357 -1.3357 -1.1976 -1.1976 -0.9181 -0.9181 -0.8773 -0.8773 -0.8379 -0.8379 -0.8307 -0.8307 -0.6199 -0.6199 -0.4171 -0.4171 -0.3502 -0.3502 -0.2079 -0.2079 0.0343 0.0343 0.0937 0.0937 0.1245 0.1245 0.2206 0.2206 0.4959 0.4959 0.5066 0.5066 0.6039 0.6039 0.7686 0.7686 1.2217 1.2217 1.4446 1.4446 2.0794 2.0794 2.5381 2.5381 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 0.9999 0.9999 0.9999 0.9999 0.8534 0.8534 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4286 0.0897-0.0000 ( 13034 PWs) bands (ev): -63.3723 -63.3723 -37.5837 -37.5837 -29.9218 -29.9218 -29.5663 -29.5663 -3.2743 -3.2743 -2.7634 -2.7634 -2.3333 -2.3333 -2.1913 -2.1913 -2.0778 -2.0778 -1.9300 -1.9300 -1.6713 -1.6713 -1.5499 -1.5499 -1.5204 -1.5204 -1.4046 -1.4046 -1.3346 -1.3346 -1.2607 -1.2607 -1.0037 -1.0037 -0.9078 -0.9078 -0.8334 -0.8334 -0.8133 -0.8133 -0.7320 -0.7320 -0.5401 -0.5401 -0.4969 -0.4969 -0.2659 -0.2659 -0.2276 -0.2276 -0.0515 -0.0515 0.0507 0.0507 0.2800 0.2800 0.3603 0.3603 0.4184 0.4184 0.5799 0.5799 0.9443 0.9443 1.0151 1.0151 1.0294 1.0294 1.2679 1.2679 1.8842 1.8842 2.3551 2.3551 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 0.9715 0.9715 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 = 0.4286 0.0897 0.1500 ( 13027 PWs) bands (ev): -63.3723 -63.3723 -37.5837 -37.5837 -29.9218 -29.9218 -29.5663 -29.5663 -3.2743 -3.2743 -2.7634 -2.7634 -2.3333 -2.3333 -2.1912 -2.1912 -2.0778 -2.0778 -1.9300 -1.9300 -1.6713 -1.6713 -1.5499 -1.5499 -1.5204 -1.5204 -1.4045 -1.4045 -1.3346 -1.3346 -1.2607 -1.2607 -1.0037 -1.0037 -0.9077 -0.9077 -0.8334 -0.8334 -0.8133 -0.8133 -0.7319 -0.7319 -0.5401 -0.5401 -0.4969 -0.4969 -0.2659 -0.2659 -0.2273 -0.2273 -0.0517 -0.0517 0.0498 0.0498 0.2800 0.2800 0.3602 0.3602 0.4185 0.4185 0.5798 0.5798 0.9431 0.9431 1.0166 1.0166 1.0295 1.0295 1.2674 1.2674 1.8851 1.8851 2.3553 2.3554 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 0.9716 0.9716 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 = 0.4286 0.3247-0.0000 ( 12996 PWs) bands (ev): -63.3721 -63.3721 -37.5848 -37.5848 -29.9228 -29.9228 -29.5728 -29.5728 -3.0643 -3.0643 -2.4105 -2.4105 -2.2584 -2.2584 -1.9931 -1.9931 -1.8479 -1.8479 -1.8046 -1.8046 -1.6635 -1.6635 -1.6292 -1.6292 -1.5240 -1.5240 -1.2566 -1.2566 -1.1212 -1.1212 -1.0227 -1.0227 -0.9777 -0.9777 -0.9600 -0.9600 -0.8630 -0.8630 -0.8264 -0.8264 -0.7881 -0.7881 -0.4155 -0.4155 -0.3409 -0.3409 -0.3369 -0.3369 0.0098 0.0098 0.0977 0.0977 0.1343 0.1343 0.2732 0.2732 0.2972 0.2972 0.4852 0.4852 0.5017 0.5017 0.5743 0.5743 1.0977 1.0977 1.3990 1.3990 1.4782 1.4782 1.7575 1.7575 1.9439 1.9439 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 0.9999 0.9999 0.9810 0.9810 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4286 0.3247 0.1500 ( 13009 PWs) bands (ev): -63.3721 -63.3721 -37.5848 -37.5848 -29.9228 -29.9228 -29.5728 -29.5728 -3.0643 -3.0643 -2.4105 -2.4105 -2.2584 -2.2584 -1.9931 -1.9931 -1.8479 -1.8479 -1.8046 -1.8046 -1.6635 -1.6635 -1.6292 -1.6292 -1.5240 -1.5240 -1.2566 -1.2566 -1.1212 -1.1212 -1.0227 -1.0227 -0.9777 -0.9777 -0.9600 -0.9600 -0.8629 -0.8629 -0.8263 -0.8263 -0.7880 -0.7880 -0.4155 -0.4155 -0.3409 -0.3409 -0.3370 -0.3370 0.0098 0.0098 0.0972 0.0972 0.1345 0.1345 0.2730 0.2730 0.2968 0.2968 0.4852 0.4852 0.5017 0.5017 0.5742 0.5742 1.0975 1.0975 1.3996 1.3996 1.4787 1.4787 1.7570 1.7570 1.9438 1.9438 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 0.9999 0.9999 0.9811 0.9811 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 the Fermi energy is 0.6279 ev ! total energy = -463.29057890 Ry Harris-Foulkes estimate = -463.29057891 Ry estimated scf accuracy < 9.7E-09 Ry The total energy is the sum of the following terms: one-electron contribution = -382.46633170 Ry hartree contribution = 224.20488246 Ry xc contribution = -148.56737414 Ry ewald contribution = -156.46101746 Ry smearing contrib. (-TS) = -0.00073806 Ry convergence has been achieved in 39 iterations Writing output data file HfPd5.save init_run : 28.73s CPU 38.53s WALL ( 1 calls) electrons : 1752.78s CPU 1783.56s WALL ( 1 calls) Called by init_run: wfcinit : 18.79s CPU 20.07s WALL ( 1 calls) potinit : 0.86s CPU 1.89s WALL ( 1 calls) Called by electrons: c_bands : 1319.30s CPU 1345.48s WALL ( 39 calls) sum_band : 380.60s CPU 383.24s WALL ( 39 calls) v_of_rho : 2.06s CPU 2.73s WALL ( 40 calls) v_h : 0.20s CPU 0.21s WALL ( 40 calls) v_xc : 1.85s CPU 2.21s WALL ( 40 calls) newd : 49.83s CPU 50.13s WALL ( 40 calls) mix_rho : 1.56s CPU 2.32s WALL ( 39 calls) Called by c_bands: init_us_2 : 3.69s CPU 4.50s WALL ( 3950 calls) cegterg : 1241.47s CPU 1267.22s WALL ( 1950 calls) Called by sum_band: sum_band:bec : 16.41s CPU 16.87s WALL ( 1950 calls) addusdens : 23.00s CPU 23.09s WALL ( 39 calls) Called by *egterg: h_psi : 835.27s CPU 842.86s WALL ( 6582 calls) s_psi : 76.27s CPU 76.38s WALL ( 6582 calls) g_psi : 1.41s CPU 1.48s WALL ( 4582 calls) cdiaghg : 163.36s CPU 162.47s WALL ( 6532 calls) cegterg:over : 72.87s CPU 71.96s WALL ( 4582 calls) cegterg:upda : 24.35s CPU 25.72s WALL ( 4582 calls) cegterg:last : 15.71s CPU 16.33s WALL ( 1968 calls) Called by h_psi: h_psi:vloc : 688.06s CPU 692.95s WALL ( 6582 calls) h_psi:vnl : 145.33s CPU 147.63s WALL ( 6582 calls) add_vuspsi : 60.79s CPU 63.45s WALL ( 6582 calls) General routines calbec : 121.20s CPU 120.58s WALL ( 8532 calls) fft : 3.88s CPU 5.38s WALL ( 1224 calls) ffts : 0.28s CPU 0.27s WALL ( 316 calls) fftw : 775.20s CPU 783.21s WALL ( 1575080 calls) interpolate : 1.18s CPU 1.19s WALL ( 316 calls) Parallel routines fft_scatter : 420.68s CPU 422.82s WALL ( 1576620 calls) PWSCF : 30m 1.88s CPU 31m51.19s WALL This run was terminated on: 13: 5: 4 23Jul2015 =------------------------------------------------------------------------------= JOB DONE. =------------------------------------------------------------------------------=