Program PWSCF v.5.3.0 (svn rev. 11974) starts on 3Jan2017 at 13:19:30 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), running on 36 processors 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 Y.rel-pbe-spn-rrkjus_psl.1.0.0.UPF: wavefunction(s) 4S 4P renormalized Subspace diagonalization in iterative solution of the eigenvalue problem: one sub-group per k-point group (pool) 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 78 45 13 2746 1206 201 Max 79 46 14 2749 1224 206 Sum 2809 1625 493 98913 43697 7287 bravais-lattice index = 14 lattice parameter (alat) = 10.9476 a.u. unit-cell volume = 1004.1607 (a.u.)^3 number of atoms/cell = 12 number of atomic types = 3 number of electrons = 80.00 number of Kohn-Sham states= 96 kinetic-energy cutoff = 47.0000 Ry charge density cutoff = 324.0000 Ry convergence threshold = 1.0E-08 mixing beta = 0.7000 number of iterations used = 8 plain mixing Exchange-correlation = PBE ( 1 4 3 4 0 0) Non magnetic calculation with spin-orbit celldm(1)= 10.947556 celldm(2)= 1.000000 celldm(3)= 1.000000 celldm(4)= -0.292752 celldm(5)= -0.292752 celldm(6)= -0.414496 crystal axes: (cart. coord. in units of alat) a(1) = ( 1.000000 0.000000 0.000000 ) a(2) = ( -0.414496 0.910051 0.000000 ) a(3) = ( -0.292752 -0.455026 0.840980 ) reciprocal axes: (cart. coord. in units 2 pi/alat) b(1) = ( 1.000000 0.455465 0.594544 ) b(2) = ( 0.000000 1.098839 0.594544 ) b(3) = ( 0.000000 0.000000 1.189088 ) 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 As read from file: /users/gautes/Pseudo/As.rel-pbe-n-rrkjus_psl.1.0.0.UPF MD5 check sum: 91883ac77fc8b4c49e33555c42516b17 Pseudo is Ultrasoft + core correction, Zval = 5.0 Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9656 Using radial grid of 1209 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 Y read from file: /users/gautes/Pseudo/Y.rel-pbe-spn-rrkjus_psl.1.0.0.UPF MD5 check sum: 25a826a599bbcba7ebf619f9598d90b1 Pseudo is Ultrasoft + core correction, Zval = 11.0 Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9656 Using radial grid of 1223 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) As 5.00 74.92160 As( 1.00) Y 11.00 88.90590 Y( 1.00) 4 Sym. Ops., with inversion, found ( 3 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 [0,0,1] cryst. s( 2) = ( -1 0 0 ) f =( 0.0000000 ) ( 0 -1 0 ) ( -0.5000000 ) ( 1 1 1 ) ( 0.0000000 ) cart. s( 2) = ( -1.0000000 0.0000000 0.0000000 ) f =( 0.2072480 ) ( 0.0000000 -1.0000000 0.0000000 ) ( -0.4550256 ) ( 0.0000000 0.0000000 1.0000000 ) ( 0.0000000 ) isym = 3 inversion cryst. s( 3) = ( -1 0 0 ) f =( -0.5000000 ) ( 0 -1 0 ) ( -0.5000000 ) ( 0 0 -1 ) ( 0.0000000 ) cart. s( 3) = ( -1.0000000 0.0000000 0.0000000 ) f =( -0.2927520 ) ( 0.0000000 -1.0000000 0.0000000 ) ( -0.4550256 ) ( 0.0000000 0.0000000 -1.0000000 ) ( 0.0000000 ) isym = 4 inv. 180 deg rotation - cart. axis [0,0,1] cryst. s( 4) = ( 1 0 0 ) f =( 0.5000000 ) ( 0 1 0 ) ( 0.0000000 ) ( -1 -1 -1 ) ( 0.0000000 ) cart. s( 4) = ( 1.0000000 0.0000000 -0.0000000 ) f =( 0.5000000 ) ( 0.0000000 1.0000000 -0.0000000 ) ( 0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) ( 0.0000000 ) 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 [0,0,1] -C2 -2 180 deg rotation - cart. axis [0,0,1] E i 3 inversion -i -3 inversion E s_h 4 inv. 180 deg rotation - cart. axis [0,0,1] -s_h -4 inv. 180 deg rotation - cart. axis [0,0,1] E Cartesian axes number of k points= 39 Fermi-Dirac smearing, width (Ry)= 0.0010 cart. coord. in units 2pi/alat k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0080000 k( 2) = ( 0.0000000 0.0000000 0.2378177), wk = 0.0160000 k( 3) = ( 0.0000000 0.0000000 0.4756353), wk = 0.0160000 k( 4) = ( 0.0000000 0.2197679 0.1189088), wk = 0.0320000 k( 5) = ( 0.0000000 0.2197679 0.3567265), wk = 0.0320000 k( 6) = ( 0.0000000 0.2197679 0.5945442), wk = 0.0160000 k( 7) = ( 0.0000000 0.4395358 0.2378177), wk = 0.0320000 k( 8) = ( 0.0000000 0.4395358 0.4756353), wk = 0.0320000 k( 9) = ( 0.0000000 0.4395358 -0.0000000), wk = 0.0160000 k( 10) = ( 0.2000000 0.0910929 0.1189088), wk = 0.0320000 k( 11) = ( 0.2000000 0.0910929 0.3567265), wk = 0.0320000 k( 12) = ( 0.2000000 0.0910929 0.5945442), wk = 0.0160000 k( 13) = ( 0.2000000 0.3108608 0.2378177), wk = 0.0320000 k( 14) = ( 0.2000000 0.3108608 0.4756353), wk = 0.0320000 k( 15) = ( 0.2000000 0.3108608 -0.0000000), wk = 0.0160000 k( 16) = ( 0.2000000 0.5306287 0.3567265), wk = 0.0320000 k( 17) = ( 0.2000000 0.5306287 0.5945442), wk = 0.0160000 k( 18) = ( 0.2000000 0.5306287 -0.1189088), wk = 0.0320000 k( 19) = ( 0.2000000 -0.3484428 -0.1189088), wk = 0.0320000 k( 20) = ( 0.2000000 -0.3484428 0.3567265), wk = 0.0320000 k( 21) = ( 0.2000000 -0.3484428 -0.5945442), wk = 0.0160000 k( 22) = ( 0.2000000 -0.1286750 0.0000000), wk = 0.0160000 k( 23) = ( 0.2000000 -0.1286750 0.2378177), wk = 0.0320000 k( 24) = ( 0.2000000 -0.1286750 0.4756353), wk = 0.0320000 k( 25) = ( 0.4000000 0.1821858 0.2378177), wk = 0.0320000 k( 26) = ( 0.4000000 0.1821858 0.4756353), wk = 0.0320000 k( 27) = ( 0.4000000 0.1821858 -0.0000000), wk = 0.0160000 k( 28) = ( 0.4000000 0.4019537 0.3567265), wk = 0.0320000 k( 29) = ( 0.4000000 0.4019537 0.5945442), wk = 0.0160000 k( 30) = ( 0.4000000 0.4019537 -0.1189088), wk = 0.0320000 k( 31) = ( 0.4000000 0.6217216 0.4756353), wk = 0.0320000 k( 32) = ( 0.4000000 0.6217216 0.9512707), wk = 0.0320000 k( 33) = ( 0.4000000 0.6217216 -0.0000000), wk = 0.0160000 k( 34) = ( 0.4000000 -0.2573499 -0.0000000), wk = 0.0160000 k( 35) = ( 0.4000000 -0.2573499 0.2378177), wk = 0.0320000 k( 36) = ( 0.4000000 -0.2573499 0.4756353), wk = 0.0320000 k( 37) = ( 0.4000000 -0.0375820 0.1189088), wk = 0.0320000 k( 38) = ( 0.4000000 -0.0375820 0.3567265), wk = 0.0320000 k( 39) = ( 0.4000000 -0.0375820 0.5945442), wk = 0.0160000 cryst. coord. k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0080000 k( 2) = ( 0.0000000 0.0000000 0.2000000), wk = 0.0160000 k( 3) = ( 0.0000000 0.0000000 0.4000000), wk = 0.0160000 k( 4) = ( 0.0000000 0.2000000 0.0000000), wk = 0.0320000 k( 5) = ( 0.0000000 0.2000000 0.2000000), wk = 0.0320000 k( 6) = ( 0.0000000 0.2000000 0.4000000), wk = 0.0160000 k( 7) = ( 0.0000000 0.4000000 0.0000000), wk = 0.0320000 k( 8) = ( 0.0000000 0.4000000 0.2000000), wk = 0.0320000 k( 9) = ( 0.0000000 0.4000000 -0.2000000), wk = 0.0160000 k( 10) = ( 0.2000000 -0.0000000 -0.0000000), wk = 0.0320000 k( 11) = ( 0.2000000 -0.0000000 0.2000000), wk = 0.0320000 k( 12) = ( 0.2000000 -0.0000000 0.4000000), wk = 0.0160000 k( 13) = ( 0.2000000 0.2000000 -0.0000000), wk = 0.0320000 k( 14) = ( 0.2000000 0.2000000 0.2000000), wk = 0.0320000 k( 15) = ( 0.2000000 0.2000000 -0.2000000), wk = 0.0160000 k( 16) = ( 0.2000000 0.4000000 0.0000000), wk = 0.0320000 k( 17) = ( 0.2000000 0.4000000 0.2000000), wk = 0.0160000 k( 18) = ( 0.2000000 0.4000000 -0.4000000), wk = 0.0320000 k( 19) = ( 0.2000000 -0.4000000 -0.0000000), wk = 0.0320000 k( 20) = ( 0.2000000 -0.4000000 0.4000000), wk = 0.0320000 k( 21) = ( 0.2000000 -0.4000000 -0.4000000), wk = 0.0160000 k( 22) = ( 0.2000000 -0.2000000 -0.0000000), wk = 0.0160000 k( 23) = ( 0.2000000 -0.2000000 0.2000000), wk = 0.0320000 k( 24) = ( 0.2000000 -0.2000000 0.4000000), wk = 0.0320000 k( 25) = ( 0.4000000 -0.0000000 -0.0000000), wk = 0.0320000 k( 26) = ( 0.4000000 -0.0000000 0.2000000), wk = 0.0320000 k( 27) = ( 0.4000000 -0.0000000 -0.2000000), wk = 0.0160000 k( 28) = ( 0.4000000 0.2000000 -0.0000000), wk = 0.0320000 k( 29) = ( 0.4000000 0.2000000 0.2000000), wk = 0.0160000 k( 30) = ( 0.4000000 0.2000000 -0.4000000), wk = 0.0320000 k( 31) = ( 0.4000000 0.4000000 -0.0000000), wk = 0.0320000 k( 32) = ( 0.4000000 0.4000000 0.4000000), wk = 0.0320000 k( 33) = ( 0.4000000 0.4000000 -0.4000000), wk = 0.0160000 k( 34) = ( 0.4000000 -0.4000000 -0.0000000), wk = 0.0160000 k( 35) = ( 0.4000000 -0.4000000 0.2000000), wk = 0.0320000 k( 36) = ( 0.4000000 -0.4000000 0.4000000), wk = 0.0320000 k( 37) = ( 0.4000000 -0.2000000 -0.0000000), wk = 0.0320000 k( 38) = ( 0.4000000 -0.2000000 0.2000000), wk = 0.0320000 k( 39) = ( 0.4000000 -0.2000000 0.4000000), wk = 0.0160000 Dense grid: 98913 G-vectors FFT dimensions: ( 64, 64, 64) Smooth grid: 43697 G-vectors FFT dimensions: ( 48, 48, 48) Largest allocated arrays est. size (Mb) dimensions Kohn-Sham Wavefunctions 0.46 Mb ( 314, 96) NL pseudopotentials 0.50 Mb ( 157, 208) Each V/rho on FFT grid 0.12 Mb ( 8192) Each G-vector array 0.02 Mb ( 2749) G-vector shells 0.01 Mb ( 1255) Largest temporary arrays est. size (Mb) dimensions Auxiliary wavefunctions 1.84 Mb ( 314, 384) Each subspace H/S matrix 0.14 Mb ( 96, 96) Each matrix 0.61 Mb ( 208, 2, 96) Arrays for rho mixing 1.00 Mb ( 8192, 8) Check: negative/imaginary core charge= -0.000003 0.000000 Initial potential from superposition of free atoms starting charge 79.99140, renormalised to 80.00000 Starting wfc are 132 randomized atomic wfcs total cpu time spent up to now is 6.0 secs per-process dynamical memory: 55.8 Mb Self-consistent Calculation iteration # 1 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.00E-02, avg # of iterations = 2.2 total cpu time spent up to now is 14.4 secs total energy = -465.66286027 Ry Harris-Foulkes estimate = -468.86327561 Ry estimated scf accuracy < 4.20695010 Ry iteration # 2 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 5.26E-03, avg # of iterations = 3.8 total cpu time spent up to now is 28.5 secs total energy = -466.67034200 Ry Harris-Foulkes estimate = -469.62509598 Ry estimated scf accuracy < 6.53055328 Ry iteration # 3 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 5.26E-03, avg # of iterations = 3.2 total cpu time spent up to now is 37.9 secs total energy = -467.51009709 Ry Harris-Foulkes estimate = -467.58608092 Ry estimated scf accuracy < 0.26546559 Ry iteration # 4 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.32E-04, avg # of iterations = 4.2 total cpu time spent up to now is 52.4 secs total energy = -467.95690463 Ry Harris-Foulkes estimate = -467.97835562 Ry estimated scf accuracy < 0.11476628 Ry iteration # 5 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.43E-04, avg # of iterations = 1.2 total cpu time spent up to now is 60.0 secs total energy = -467.94701316 Ry Harris-Foulkes estimate = -467.95912077 Ry estimated scf accuracy < 0.05887835 Ry iteration # 6 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 7.36E-05, avg # of iterations = 1.9 total cpu time spent up to now is 68.0 secs total energy = -467.94539269 Ry Harris-Foulkes estimate = -467.95016696 Ry estimated scf accuracy < 0.02361068 Ry iteration # 7 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.95E-05, avg # of iterations = 3.6 total cpu time spent up to now is 77.3 secs total energy = -467.94597561 Ry Harris-Foulkes estimate = -467.94710910 Ry estimated scf accuracy < 0.00940538 Ry iteration # 8 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.18E-05, avg # of iterations = 4.1 total cpu time spent up to now is 89.7 secs total energy = -467.94771741 Ry Harris-Foulkes estimate = -467.94832614 Ry estimated scf accuracy < 0.00176901 Ry iteration # 9 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.21E-06, avg # of iterations = 4.6 total cpu time spent up to now is 100.9 secs total energy = -467.94828730 Ry Harris-Foulkes estimate = -467.94803547 Ry estimated scf accuracy < 0.00056856 Ry iteration # 10 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 7.11E-07, avg # of iterations = 4.3 total cpu time spent up to now is 113.6 secs total energy = -467.94746669 Ry Harris-Foulkes estimate = -467.94860541 Ry estimated scf accuracy < 0.00195346 Ry iteration # 11 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 7.11E-07, avg # of iterations = 4.3 total cpu time spent up to now is 130.6 secs total energy = -467.94842707 Ry Harris-Foulkes estimate = -467.94817598 Ry estimated scf accuracy < 0.00098239 Ry iteration # 12 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 7.11E-07, avg # of iterations = 1.1 total cpu time spent up to now is 138.1 secs total energy = -467.94857277 Ry Harris-Foulkes estimate = -467.94846669 Ry estimated scf accuracy < 0.00160095 Ry iteration # 13 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 7.11E-07, avg # of iterations = 3.8 total cpu time spent up to now is 149.8 secs total energy = -467.94803806 Ry Harris-Foulkes estimate = -467.94868234 Ry estimated scf accuracy < 0.00260368 Ry iteration # 14 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 7.11E-07, avg # of iterations = 1.0 total cpu time spent up to now is 157.3 secs total energy = -467.94796959 Ry Harris-Foulkes estimate = -467.94808674 Ry estimated scf accuracy < 0.00127258 Ry iteration # 15 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 7.11E-07, avg # of iterations = 3.7 total cpu time spent up to now is 168.2 secs total energy = -467.94806694 Ry Harris-Foulkes estimate = -467.94804255 Ry estimated scf accuracy < 0.00057864 Ry iteration # 16 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 7.11E-07, avg # of iterations = 1.0 total cpu time spent up to now is 175.6 secs total energy = -467.94787018 Ry Harris-Foulkes estimate = -467.94807311 Ry estimated scf accuracy < 0.00060976 Ry iteration # 17 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 7.11E-07, avg # of iterations = 2.4 total cpu time spent up to now is 184.1 secs total energy = -467.94798189 Ry Harris-Foulkes estimate = -467.94791141 Ry estimated scf accuracy < 0.00015005 Ry iteration # 18 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.88E-07, avg # of iterations = 1.9 total cpu time spent up to now is 192.2 secs total energy = -467.94793224 Ry Harris-Foulkes estimate = -467.94799279 Ry estimated scf accuracy < 0.00030356 Ry iteration # 19 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.88E-07, avg # of iterations = 1.8 total cpu time spent up to now is 200.2 secs total energy = -467.94790354 Ry Harris-Foulkes estimate = -467.94793903 Ry estimated scf accuracy < 0.00016779 Ry iteration # 20 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.88E-07, avg # of iterations = 3.3 total cpu time spent up to now is 210.5 secs total energy = -467.94791861 Ry Harris-Foulkes estimate = -467.94792453 Ry estimated scf accuracy < 0.00003502 Ry iteration # 21 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 4.38E-08, avg # of iterations = 2.3 total cpu time spent up to now is 218.8 secs total energy = -467.94791424 Ry Harris-Foulkes estimate = -467.94792040 Ry estimated scf accuracy < 0.00001861 Ry iteration # 22 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.33E-08, avg # of iterations = 3.2 total cpu time spent up to now is 230.1 secs total energy = -467.94791821 Ry Harris-Foulkes estimate = -467.94791814 Ry estimated scf accuracy < 0.00000073 Ry iteration # 23 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 9.07E-10, avg # of iterations = 4.2 total cpu time spent up to now is 240.4 secs total energy = -467.94791772 Ry Harris-Foulkes estimate = -467.94791833 Ry estimated scf accuracy < 0.00000088 Ry iteration # 24 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 9.07E-10, avg # of iterations = 4.0 total cpu time spent up to now is 256.3 secs total energy = -467.94791828 Ry Harris-Foulkes estimate = -467.94791906 Ry estimated scf accuracy < 0.00000333 Ry iteration # 25 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 9.07E-10, avg # of iterations = 1.0 total cpu time spent up to now is 263.7 secs total energy = -467.94791813 Ry Harris-Foulkes estimate = -467.94791833 Ry estimated scf accuracy < 0.00000172 Ry iteration # 26 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 9.07E-10, avg # of iterations = 3.0 total cpu time spent up to now is 274.5 secs total energy = -467.94791800 Ry Harris-Foulkes estimate = -467.94791825 Ry estimated scf accuracy < 0.00000057 Ry iteration # 27 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 7.09E-10, avg # of iterations = 1.1 total cpu time spent up to now is 282.0 secs total energy = -467.94791800 Ry Harris-Foulkes estimate = -467.94791804 Ry estimated scf accuracy < 0.00000011 Ry iteration # 28 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.35E-10, avg # of iterations = 4.0 total cpu time spent up to now is 296.3 secs total energy = -467.94791810 Ry Harris-Foulkes estimate = -467.94791811 Ry estimated scf accuracy < 0.00000004 Ry iteration # 29 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 5.62E-11, avg # of iterations = 1.0 total cpu time spent up to now is 303.7 secs total energy = -467.94791809 Ry Harris-Foulkes estimate = -467.94791810 Ry estimated scf accuracy < 0.00000003 Ry iteration # 30 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.48E-11, avg # of iterations = 3.5 total cpu time spent up to now is 316.0 secs End of self-consistent calculation k = 0.0000 0.0000 0.0000 ( 5433 PWs) bands (ev): -31.9706 -31.9706 -31.9237 -31.9237 -13.7778 -13.7778 -13.5422 -13.5422 -12.8066 -12.8066 -12.7553 -12.7553 -12.5888 -12.5888 -12.3943 -12.3943 -12.0546 -12.0546 -11.7583 -11.7583 -9.9563 -9.9563 -9.7377 -9.7377 -9.6591 -9.6591 -9.3364 -9.3364 -9.0144 -9.0144 -8.7610 -8.7610 -2.3520 -2.3520 -1.0243 -1.0243 0.8696 0.8696 1.4419 1.4419 1.5259 1.5259 2.2880 2.2880 3.2512 3.2512 3.3882 3.3882 3.4720 3.4720 3.6166 3.6166 4.0783 4.0783 4.6534 4.6534 4.9537 4.9537 5.0060 5.0060 5.2409 5.2409 5.2626 5.2626 6.0474 6.0474 6.0936 6.0936 6.1036 6.1036 6.2118 6.2118 6.3304 6.3304 6.4966 6.4966 6.5833 6.5833 6.6444 6.6444 9.9241 9.9241 12.2280 12.2280 12.7486 12.7486 12.8767 12.8767 13.9305 13.9305 14.0096 14.0096 14.4509 14.4509 14.6199 14.6199 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 0.0000 0.0000 0.0000 0.0000 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 0.2378 ( 5432 PWs) bands (ev): -31.9661 -31.9661 -31.9281 -31.9281 -13.7904 -13.7904 -13.5976 -13.5976 -12.9048 -12.9048 -12.8146 -12.8146 -12.6538 -12.6538 -12.2027 -12.2027 -11.8834 -11.8834 -11.5853 -11.5853 -9.9742 -9.9742 -9.8112 -9.8112 -9.6309 -9.6309 -9.3795 -9.3795 -9.1485 -9.1485 -8.9136 -8.9136 -2.1139 -2.1139 -1.0040 -1.0040 1.0966 1.0966 1.5216 1.5216 1.5950 1.5950 2.4115 2.4115 3.0952 3.0952 3.1757 3.1757 3.4446 3.4446 3.7856 3.7856 3.9760 3.9760 4.8606 4.8606 4.9197 4.9197 4.9725 4.9725 5.2344 5.2344 5.3408 5.3408 5.9785 5.9785 6.0106 6.0106 6.0416 6.0416 6.1088 6.1088 6.2347 6.2347 6.2549 6.2549 6.3631 6.3631 6.3771 6.3771 10.2661 10.2661 12.0083 12.0083 12.8481 12.8481 12.9580 12.9580 13.6616 13.6616 13.7515 13.7515 14.5103 14.5103 14.6864 14.6864 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 0.0000 0.0000 0.0000 0.0000 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 0.4756 ( 5450 PWs) bands (ev): -31.9543 -31.9543 -31.9399 -31.9399 -13.7816 -13.7816 -13.7075 -13.7075 -13.0234 -13.0234 -12.9884 -12.9884 -12.4094 -12.4094 -12.1936 -12.1936 -11.5356 -11.5356 -11.3653 -11.3653 -9.9116 -9.9116 -9.8505 -9.8505 -9.6951 -9.6951 -9.5399 -9.5399 -9.3399 -9.3399 -9.1795 -9.1795 -1.5817 -1.5817 -1.1344 -1.1344 1.6288 1.6288 1.7995 1.7995 1.8983 1.8983 2.4194 2.4194 2.5219 2.5219 2.5956 2.5956 3.7355 3.7355 3.8204 3.8204 4.2047 4.2047 4.8890 4.8890 4.8957 4.8957 5.2046 5.2046 5.2559 5.2559 5.5392 5.5392 5.6710 5.6710 5.7044 5.7044 5.7740 5.7740 5.8812 5.8812 5.9663 5.9663 6.0240 6.0240 6.1125 6.1125 6.1381 6.1381 10.9198 10.9198 11.5183 11.5183 13.0438 13.0438 13.1421 13.1421 13.2873 13.2873 13.3741 13.3741 14.6943 14.6943 14.7542 14.7542 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 0.0000 0.0000 0.0000 0.0000 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 0.2198 0.1189 ( 5452 PWs) bands (ev): -31.9672 -31.9672 -31.9269 -31.9269 -13.8180 -13.8180 -13.6980 -13.6980 -12.9685 -12.9685 -12.8022 -12.8022 -12.6016 -12.6016 -12.0600 -12.0600 -11.6702 -11.6702 -11.5953 -11.5953 -10.1061 -10.1061 -9.7925 -9.7925 -9.6909 -9.6909 -9.5592 -9.5592 -9.1134 -9.1134 -8.8320 -8.8320 -2.0236 -2.0236 -1.3025 -1.3025 1.3126 1.3126 1.6421 1.6421 1.7324 1.7324 2.1049 2.1049 3.1029 3.1029 3.2901 3.2901 3.5451 3.5451 3.8368 3.8368 4.1491 4.1491 4.6419 4.6419 4.8640 4.8640 5.0162 5.0162 5.0655 5.0655 5.1498 5.1498 5.6000 5.6000 6.0661 6.0661 6.0797 6.0797 6.1559 6.1559 6.2026 6.2026 6.3673 6.3673 6.5085 6.5085 6.6297 6.6297 10.4636 10.4636 11.8115 11.8115 12.8491 12.8491 13.0535 13.0535 13.8222 13.8222 13.9459 13.9459 14.5423 14.5423 14.7154 14.7154 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 0.0000 0.0000 0.0000 0.0000 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 0.2198 0.3567 ( 5454 PWs) bands (ev): -31.9597 -31.9597 -31.9345 -31.9345 -13.8527 -13.8527 -13.7532 -13.7532 -13.0674 -13.0674 -12.7443 -12.7443 -12.5873 -12.5873 -12.0554 -12.0554 -11.4748 -11.4748 -11.3624 -11.3624 -9.9359 -9.9359 -9.8891 -9.8891 -9.7148 -9.7148 -9.5912 -9.5912 -9.4385 -9.4385 -9.0331 -9.0331 -1.7254 -1.7254 -1.1683 -1.1683 1.4732 1.4732 1.7601 1.7601 2.0298 2.0298 2.1576 2.1576 2.6650 2.6650 3.0803 3.0803 3.7967 3.7967 3.9600 3.9600 4.0533 4.0533 4.7566 4.7566 4.8007 4.8007 4.9952 4.9952 5.1394 5.1394 5.3279 5.3279 5.5794 5.5794 5.7698 5.7698 5.8497 5.8497 5.9455 5.9455 6.0870 6.0870 6.0977 6.0977 6.3272 6.3272 6.3864 6.3864 10.8309 10.8309 11.7311 11.7311 12.7837 12.7837 13.1875 13.1875 13.4103 13.4103 13.6982 13.6982 14.6989 14.6989 14.8144 14.8144 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 0.0000 0.0000 0.0000 0.0000 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 0.2198 0.5945 ( 5456 PWs) bands (ev): -31.9493 -31.9493 -31.9449 -31.9449 -13.8745 -13.8745 -13.7799 -13.7799 -13.1220 -13.1220 -12.7855 -12.7855 -12.4522 -12.4522 -12.1087 -12.1087 -11.3416 -11.3416 -11.2052 -11.2052 -9.9107 -9.9107 -9.8723 -9.8723 -9.7465 -9.7465 -9.5932 -9.5932 -9.4809 -9.4809 -9.3435 -9.3435 -1.4776 -1.4776 -1.1372 -1.1372 1.6065 1.6065 1.8633 1.8633 2.0940 2.0940 2.3434 2.3434 2.6056 2.6056 2.6653 2.6653 3.8570 3.8570 3.9651 3.9651 4.2778 4.2778 4.3364 4.3364 5.0035 5.0035 5.2438 5.2438 5.3975 5.3975 5.4360 5.4360 5.5156 5.5156 5.5626 5.5626 5.6335 5.6335 5.7459 5.7459 5.9249 5.9249 6.0560 6.0560 6.0936 6.0936 6.1815 6.1815 11.1582 11.1582 11.5660 11.5660 12.8255 12.8255 13.1366 13.1366 13.2174 13.2174 13.6585 13.6585 14.7625 14.7625 14.8720 14.8720 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 0.0000 0.0000 0.0000 0.0000 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 0.4395 0.2378 ( 5475 PWs) bands (ev): -31.9603 -31.9603 -31.9338 -31.9338 -13.9222 -13.9222 -13.8640 -13.8640 -13.1012 -13.1012 -12.7999 -12.7999 -12.4564 -12.4564 -11.9562 -11.9562 -11.1806 -11.1806 -10.8695 -10.8695 -10.3371 -10.3371 -10.1169 -10.1169 -9.8807 -9.8807 -9.6803 -9.6803 -9.5170 -9.5170 -8.8884 -8.8884 -1.7333 -1.7333 -1.2177 -1.2177 1.5838 1.5838 1.7423 1.7423 2.1296 2.1296 2.4170 2.4170 2.7812 2.7812 2.8323 2.8323 3.9470 3.9470 4.1276 4.1276 4.4246 4.4246 4.4645 4.4645 4.5722 4.5722 4.6098 4.6098 5.1451 5.1451 5.3205 5.3205 5.3955 5.3955 5.6771 5.6771 5.7229 5.7229 5.9321 5.9321 6.0543 6.0543 6.0947 6.0947 6.4617 6.4617 6.6669 6.6669 10.9775 10.9775 11.5381 11.5381 13.0693 13.0693 13.2978 13.2978 13.5529 13.5529 13.7020 13.7020 14.8841 14.8841 14.9792 14.9792 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 0.0000 0.0000 0.0000 0.0000 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 0.4395 0.4756 ( 5468 PWs) bands (ev): -31.9560 -31.9560 -31.9380 -31.9380 -13.9626 -13.9626 -13.8563 -13.8563 -13.1159 -13.1159 -12.7744 -12.7744 -12.4356 -12.4356 -11.9878 -11.9878 -11.0631 -11.0631 -10.8066 -10.8066 -10.2770 -10.2770 -10.1603 -10.1603 -9.8639 -9.8639 -9.7545 -9.7545 -9.5167 -9.5167 -9.0714 -9.0714 -1.7055 -1.7055 -0.9978 -0.9978 1.3283 1.3283 2.0088 2.0088 2.2056 2.2056 2.4569 2.4569 2.7284 2.7284 2.8170 2.8170 3.9226 3.9226 4.0612 4.0612 4.2185 4.2185 4.3717 4.3717 4.8119 4.8119 4.9148 4.9148 5.1181 5.1181 5.3680 5.3680 5.4122 5.4122 5.5494 5.5494 5.6866 5.6866 5.8795 5.8795 5.9242 5.9242 6.0335 6.0335 6.3749 6.3749 6.4365 6.4365 10.9344 10.9344 11.7979 11.7979 13.0471 13.0471 13.2051 13.2051 13.3894 13.3894 13.6629 13.6629 14.9293 14.9293 14.9564 14.9564 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 0.0000 0.0000 0.0000 0.0000 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 0.4395-0.0000 ( 5456 PWs) bands (ev): -31.9623 -31.9623 -31.9317 -31.9317 -13.9318 -13.9318 -13.8241 -13.8241 -13.0960 -13.0960 -12.8318 -12.8318 -12.4834 -12.4834 -11.9100 -11.9100 -11.1599 -11.1599 -10.9369 -10.9369 -10.4802 -10.4802 -10.1822 -10.1822 -9.7760 -9.7760 -9.7630 -9.7630 -9.1676 -9.1676 -8.9829 -8.9829 -1.6666 -1.6666 -1.4200 -1.4200 1.5866 1.5866 1.8010 1.8010 2.1183 2.1183 2.1784 2.1784 2.8040 2.8040 2.9842 2.9842 3.9936 3.9936 4.1753 4.1753 4.1875 4.1875 4.5077 4.5077 4.5434 4.5434 4.8344 4.8344 5.0639 5.0639 5.2030 5.2030 5.2336 5.2336 5.8789 5.8789 5.8892 5.8892 5.9728 5.9728 6.0498 6.0498 6.4115 6.4115 6.4510 6.4510 6.4907 6.4907 11.1527 11.1527 11.2751 11.2751 13.1099 13.1099 13.2168 13.2168 13.7266 13.7266 13.8355 13.8355 14.7775 14.7775 14.8781 14.8781 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2000 0.0911 0.1189 ( 5452 PWs) bands (ev): -31.9672 -31.9672 -31.9269 -31.9269 -13.8180 -13.8180 -13.6980 -13.6980 -12.9685 -12.9685 -12.8021 -12.8021 -12.6016 -12.6016 -12.0600 -12.0600 -11.6702 -11.6702 -11.5953 -11.5953 -10.1061 -10.1061 -9.7925 -9.7925 -9.6909 -9.6909 -9.5592 -9.5592 -9.1134 -9.1134 -8.8320 -8.8320 -2.0236 -2.0236 -1.3025 -1.3025 1.3126 1.3126 1.6421 1.6421 1.7324 1.7324 2.1049 2.1049 3.1029 3.1029 3.2901 3.2901 3.5451 3.5451 3.8368 3.8368 4.1491 4.1491 4.6419 4.6419 4.8640 4.8640 5.0162 5.0162 5.0655 5.0655 5.1498 5.1498 5.6000 5.6000 6.0661 6.0661 6.0797 6.0797 6.1559 6.1559 6.2026 6.2026 6.3673 6.3673 6.5085 6.5085 6.6297 6.6297 10.4636 10.4636 11.8115 11.8115 12.8491 12.8491 13.0535 13.0535 13.8222 13.8222 13.9459 13.9459 14.5423 14.5423 14.7154 14.7154 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2000 0.0911 0.3567 ( 5454 PWs) bands (ev): -31.9597 -31.9597 -31.9345 -31.9345 -13.8527 -13.8527 -13.7532 -13.7532 -13.0674 -13.0674 -12.7443 -12.7443 -12.5873 -12.5873 -12.0554 -12.0554 -11.4748 -11.4748 -11.3624 -11.3624 -9.9359 -9.9359 -9.8891 -9.8891 -9.7148 -9.7148 -9.5912 -9.5912 -9.4385 -9.4385 -9.0331 -9.0331 -1.7254 -1.7254 -1.1683 -1.1683 1.4732 1.4732 1.7601 1.7601 2.0298 2.0298 2.1576 2.1576 2.6650 2.6650 3.0803 3.0803 3.7967 3.7967 3.9600 3.9600 4.0533 4.0533 4.7566 4.7566 4.8007 4.8007 4.9952 4.9952 5.1394 5.1394 5.3279 5.3279 5.5794 5.5794 5.7698 5.7698 5.8497 5.8497 5.9455 5.9455 6.0870 6.0870 6.0977 6.0977 6.3272 6.3272 6.3864 6.3864 10.8309 10.8309 11.7311 11.7311 12.7837 12.7837 13.1875 13.1875 13.4103 13.4103 13.6982 13.6982 14.6989 14.6989 14.8144 14.8144 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2000 0.0911 0.5945 ( 5456 PWs) bands (ev): -31.9493 -31.9493 -31.9449 -31.9449 -13.8745 -13.8745 -13.7799 -13.7799 -13.1220 -13.1220 -12.7855 -12.7855 -12.4522 -12.4522 -12.1087 -12.1087 -11.3416 -11.3416 -11.2052 -11.2052 -9.9107 -9.9107 -9.8723 -9.8723 -9.7465 -9.7465 -9.5932 -9.5932 -9.4809 -9.4809 -9.3435 -9.3435 -1.4776 -1.4776 -1.1372 -1.1372 1.6065 1.6065 1.8633 1.8633 2.0940 2.0940 2.3434 2.3434 2.6056 2.6056 2.6653 2.6653 3.8570 3.8570 3.9651 3.9651 4.2778 4.2778 4.3364 4.3364 5.0035 5.0035 5.2438 5.2438 5.3975 5.3975 5.4360 5.4360 5.5156 5.5156 5.5626 5.5626 5.6335 5.6335 5.7459 5.7459 5.9249 5.9249 6.0560 6.0560 6.0936 6.0936 6.1815 6.1815 11.1582 11.1582 11.5660 11.5660 12.8255 12.8255 13.1366 13.1366 13.2174 13.2174 13.6585 13.6585 14.7625 14.7625 14.8720 14.8720 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2000 0.3109 0.2378 ( 5456 PWs) bands (ev): -31.9623 -31.9623 -31.9317 -31.9317 -13.9318 -13.9318 -13.8241 -13.8241 -13.0960 -13.0960 -12.8318 -12.8318 -12.4834 -12.4834 -11.9100 -11.9100 -11.1599 -11.1599 -10.9369 -10.9369 -10.4802 -10.4802 -10.1822 -10.1822 -9.7760 -9.7760 -9.7630 -9.7630 -9.1676 -9.1676 -8.9829 -8.9829 -1.6666 -1.6666 -1.4200 -1.4200 1.5866 1.5866 1.8010 1.8010 2.1183 2.1183 2.1784 2.1784 2.8040 2.8040 2.9842 2.9842 3.9936 3.9936 4.1753 4.1753 4.1875 4.1875 4.5077 4.5077 4.5434 4.5434 4.8344 4.8344 5.0639 5.0639 5.2030 5.2030 5.2336 5.2336 5.8789 5.8789 5.8892 5.8892 5.9728 5.9728 6.0498 6.0498 6.4115 6.4115 6.4510 6.4510 6.4907 6.4907 11.1527 11.1527 11.2751 11.2751 13.1099 13.1099 13.2168 13.2168 13.7266 13.7266 13.8355 13.8355 14.7775 14.7775 14.8781 14.8781 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2000 0.3109 0.4756 ( 5470 PWs) bands (ev): -31.9529 -31.9529 -31.9412 -31.9412 -13.9888 -13.9888 -13.8872 -13.8872 -13.1218 -13.1218 -12.6456 -12.6456 -12.5304 -12.5304 -11.9886 -11.9886 -10.8564 -10.8564 -10.7715 -10.7715 -10.1474 -10.1474 -10.0653 -10.0653 -9.8939 -9.8939 -9.8510 -9.8510 -9.5680 -9.5680 -9.4469 -9.4469 -1.2981 -1.2981 -1.1818 -1.1818 1.6970 1.6970 1.7687 1.7687 2.2298 2.2298 2.5225 2.5225 2.6447 2.6447 3.0571 3.0571 3.8536 3.8536 3.8872 3.8872 4.0504 4.0504 4.1028 4.1028 5.0153 5.0153 5.1445 5.1445 5.2212 5.2212 5.3505 5.3505 5.4367 5.4367 5.5823 5.5823 5.6056 5.6056 5.7613 5.7613 5.8950 5.8950 5.9210 5.9210 6.1344 6.1344 6.3076 6.3076 11.4892 11.4892 11.5180 11.5180 12.9170 12.9170 13.0100 13.0100 13.3576 13.3576 13.4800 13.4800 14.9910 14.9910 15.0133 15.0133 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2000 0.3109-0.0000 ( 5469 PWs) bands (ev): -31.9659 -31.9659 -31.9281 -31.9281 -13.8415 -13.8415 -13.8356 -13.8356 -13.0714 -13.0714 -12.9468 -12.9468 -12.4494 -12.4494 -11.8218 -11.8218 -11.4100 -11.4100 -11.0019 -11.0019 -10.6218 -10.6218 -10.2154 -10.2154 -9.6949 -9.6949 -9.6731 -9.6731 -8.9988 -8.9988 -8.7927 -8.7927 -1.8570 -1.8570 -1.5768 -1.5768 1.5085 1.5085 1.7204 1.7204 2.0488 2.0488 2.1057 2.1057 2.9348 2.9348 2.9639 2.9639 3.9693 3.9693 4.0457 4.0457 4.5944 4.5944 4.6184 4.6184 4.6215 4.6215 4.6371 4.6371 4.8657 4.8657 5.1690 5.1690 5.1939 5.1939 5.9752 5.9752 6.0284 6.0284 6.1048 6.1048 6.1125 6.1125 6.5553 6.5553 6.6303 6.6303 6.6808 6.6808 10.9436 10.9436 11.1257 11.1257 13.2439 13.2439 13.3515 13.3515 14.1089 14.1089 14.2495 14.2495 14.4596 14.4596 14.7212 14.7212 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2000 0.5306 0.3567 ( 5468 PWs) bands (ev): -31.9560 -31.9560 -31.9380 -31.9380 -13.9626 -13.9626 -13.8563 -13.8563 -13.1159 -13.1159 -12.7744 -12.7744 -12.4356 -12.4356 -11.9878 -11.9878 -11.0631 -11.0631 -10.8066 -10.8066 -10.2770 -10.2770 -10.1603 -10.1603 -9.8639 -9.8639 -9.7545 -9.7545 -9.5167 -9.5167 -9.0714 -9.0714 -1.7055 -1.7055 -0.9978 -0.9978 1.3283 1.3283 2.0088 2.0088 2.2056 2.2056 2.4569 2.4569 2.7284 2.7284 2.8170 2.8170 3.9226 3.9226 4.0612 4.0612 4.2185 4.2185 4.3717 4.3717 4.8119 4.8119 4.9148 4.9148 5.1181 5.1181 5.3680 5.3680 5.4122 5.4122 5.5494 5.5494 5.6866 5.6866 5.8795 5.8795 5.9242 5.9242 6.0335 6.0335 6.3749 6.3749 6.4365 6.4365 10.9344 10.9344 11.7979 11.7979 13.0471 13.0471 13.2051 13.2051 13.3894 13.3894 13.6629 13.6629 14.9293 14.9293 14.9564 14.9564 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2000 0.5306 0.5945 ( 5470 PWs) bands (ev): -31.9529 -31.9529 -31.9412 -31.9412 -13.9888 -13.9888 -13.8872 -13.8872 -13.1218 -13.1218 -12.6456 -12.6456 -12.5304 -12.5304 -11.9886 -11.9886 -10.8564 -10.8564 -10.7715 -10.7715 -10.1474 -10.1474 -10.0653 -10.0653 -9.8939 -9.8939 -9.8510 -9.8510 -9.5680 -9.5680 -9.4469 -9.4469 -1.2981 -1.2981 -1.1818 -1.1818 1.6970 1.6970 1.7687 1.7687 2.2298 2.2298 2.5225 2.5225 2.6447 2.6447 3.0571 3.0571 3.8536 3.8536 3.8872 3.8872 4.0504 4.0504 4.1028 4.1028 5.0153 5.0153 5.1445 5.1445 5.2212 5.2212 5.3505 5.3505 5.4367 5.4367 5.5823 5.5823 5.6056 5.6056 5.7613 5.7613 5.8950 5.8950 5.9210 5.9210 6.1344 6.1344 6.3076 6.3076 11.4892 11.4892 11.5180 11.5180 12.9170 12.9170 13.0100 13.0100 13.3576 13.3576 13.4800 13.4800 14.9910 14.9910 15.0133 15.0133 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2000 0.5306-0.1189 ( 5474 PWs) bands (ev): -31.9595 -31.9595 -31.9345 -31.9345 -13.9011 -13.9011 -13.8152 -13.8152 -13.0864 -13.0864 -12.9622 -12.9622 -12.3355 -12.3355 -11.9413 -11.9413 -11.2714 -11.2714 -10.9976 -10.9976 -10.4854 -10.4854 -10.2460 -10.2460 -9.7576 -9.7576 -9.6692 -9.6692 -9.1034 -9.1034 -8.8823 -8.8823 -2.0505 -2.0505 -1.0172 -1.0172 1.0334 1.0334 2.0288 2.0288 2.2774 2.2774 2.3229 2.3229 2.6762 2.6762 2.7487 2.7487 4.0926 4.0926 4.2978 4.2978 4.4480 4.4480 4.6282 4.6282 4.6923 4.6923 4.7635 4.7635 4.9946 4.9946 5.0650 5.0650 5.2124 5.2124 5.7429 5.7429 5.9033 5.9033 5.9199 5.9199 6.0900 6.0900 6.3819 6.3819 6.4063 6.4063 6.6437 6.6437 10.4830 10.4830 11.7618 11.7618 13.2983 13.2983 13.3764 13.3764 13.8519 13.8519 13.9310 13.9310 14.7225 14.7225 14.8063 14.8064 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2000-0.3484-0.1189 ( 5454 PWs) bands (ev): -31.9597 -31.9597 -31.9345 -31.9345 -13.8527 -13.8527 -13.7532 -13.7532 -13.0674 -13.0674 -12.7443 -12.7443 -12.5873 -12.5873 -12.0554 -12.0554 -11.4748 -11.4748 -11.3624 -11.3624 -9.9359 -9.9359 -9.8891 -9.8891 -9.7148 -9.7148 -9.5912 -9.5912 -9.4385 -9.4385 -9.0331 -9.0331 -1.7254 -1.7254 -1.1683 -1.1683 1.4732 1.4732 1.7601 1.7601 2.0298 2.0298 2.1576 2.1576 2.6650 2.6650 3.0803 3.0803 3.7967 3.7967 3.9600 3.9600 4.0533 4.0533 4.7566 4.7566 4.8007 4.8007 4.9952 4.9952 5.1394 5.1394 5.3279 5.3279 5.5794 5.5794 5.7698 5.7698 5.8497 5.8497 5.9455 5.9455 6.0870 6.0870 6.0977 6.0977 6.3272 6.3272 6.3864 6.3864 10.8309 10.8309 11.7311 11.7311 12.7837 12.7837 13.1875 13.1875 13.4103 13.4103 13.6982 13.6982 14.6989 14.6989 14.8144 14.8144 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2000-0.3484 0.3567 ( 5472 PWs) bands (ev): -31.9561 -31.9561 -31.9380 -31.9380 -13.8181 -13.8181 -13.7645 -13.7645 -13.0428 -13.0428 -12.8364 -12.8364 -12.4529 -12.4529 -12.0892 -12.0892 -11.6714 -11.6714 -11.3640 -11.3640 -9.9225 -9.9225 -9.8114 -9.8114 -9.7255 -9.7255 -9.5960 -9.5960 -9.4388 -9.4388 -8.8997 -8.8997 -1.8792 -1.8792 -1.1224 -1.1224 1.3545 1.3545 1.7667 1.7667 1.9937 1.9937 2.2567 2.2567 2.5873 2.5873 3.1865 3.1865 3.7648 3.7648 4.0252 4.0252 4.3418 4.3418 4.5054 4.5054 4.8964 4.8964 4.9762 4.9762 5.3069 5.3069 5.4355 5.4355 5.5251 5.5251 5.5760 5.5760 5.7458 5.7458 5.9417 5.9417 5.9658 5.9658 6.1569 6.1569 6.2029 6.2029 6.6014 6.6014 10.7360 10.7360 11.7489 11.7489 12.7668 12.7668 13.0636 13.0636 13.7993 13.7993 13.8368 13.8368 14.7021 14.7021 14.8406 14.8406 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2000-0.3484-0.5945 ( 5465 PWs) bands (ev): -31.9528 -31.9528 -31.9412 -31.9412 -13.8292 -13.8292 -13.7270 -13.7270 -13.0608 -13.0608 -12.8591 -12.8591 -12.3598 -12.3598 -12.1643 -12.1643 -11.6600 -11.6600 -11.4534 -11.4534 -9.9950 -9.9950 -9.8451 -9.8451 -9.7040 -9.7040 -9.5928 -9.5928 -9.1121 -9.1121 -9.0317 -9.0317 -1.9364 -1.9364 -1.1200 -1.1200 1.2134 1.2134 1.8597 1.8597 1.9162 1.9162 2.1736 2.1736 2.9955 2.9955 3.0268 3.0268 3.8222 3.8222 3.8741 3.8741 4.3409 4.3409 4.4923 4.4923 5.0724 5.0724 5.1978 5.1978 5.2273 5.2273 5.3230 5.3230 5.4572 5.4572 5.5771 5.5771 5.8339 5.8339 5.9648 5.9648 5.9692 5.9692 6.1025 6.1025 6.3234 6.3234 6.3632 6.3632 10.7105 10.7105 11.7838 11.7838 12.8631 12.8631 12.9090 12.9090 13.8261 13.8261 14.1358 14.1358 14.6634 14.6634 14.7883 14.7883 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2000-0.1287 0.0000 ( 5432 PWs) bands (ev): -31.9661 -31.9661 -31.9281 -31.9281 -13.7904 -13.7904 -13.5976 -13.5976 -12.9048 -12.9048 -12.8146 -12.8146 -12.6538 -12.6538 -12.2027 -12.2027 -11.8834 -11.8834 -11.5853 -11.5853 -9.9742 -9.9742 -9.8112 -9.8112 -9.6309 -9.6309 -9.3795 -9.3795 -9.1485 -9.1485 -8.9136 -8.9136 -2.1139 -2.1139 -1.0040 -1.0040 1.0966 1.0966 1.5216 1.5216 1.5950 1.5950 2.4115 2.4115 3.0952 3.0952 3.1757 3.1757 3.4446 3.4446 3.7856 3.7856 3.9760 3.9760 4.8606 4.8606 4.9197 4.9197 4.9725 4.9725 5.2344 5.2344 5.3408 5.3408 5.9785 5.9785 6.0106 6.0106 6.0416 6.0416 6.1088 6.1088 6.2347 6.2347 6.2549 6.2549 6.3631 6.3631 6.3771 6.3771 10.2661 10.2661 12.0083 12.0083 12.8481 12.8481 12.9580 12.9580 13.6616 13.6616 13.7515 13.7515 14.5103 14.5103 14.6864 14.6864 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2000-0.1287 0.2378 ( 5456 PWs) bands (ev): -31.9624 -31.9624 -31.9317 -31.9317 -13.7779 -13.7779 -13.6434 -13.6434 -12.9622 -12.9622 -12.7437 -12.7437 -12.6843 -12.6843 -12.2072 -12.2072 -11.7355 -11.7355 -11.6169 -11.6169 -9.9064 -9.9064 -9.7424 -9.7424 -9.6601 -9.6601 -9.5014 -9.5014 -9.2791 -9.2791 -8.8767 -8.8767 -1.9952 -1.9952 -1.0800 -1.0800 1.3015 1.3015 1.5290 1.5290 1.8095 1.8095 2.3510 2.3510 2.5726 2.5726 3.4043 3.4043 3.5386 3.5386 3.9255 3.9255 3.9319 3.9319 4.8870 4.8870 4.9814 4.9814 5.1212 5.1212 5.2175 5.2175 5.2476 5.2476 5.7192 5.7192 5.9070 5.9070 5.9642 5.9642 6.0172 6.0172 6.0247 6.0247 6.2110 6.2110 6.2530 6.2530 6.5965 6.5965 10.4634 10.4634 11.8659 11.8659 12.5741 12.5741 13.3478 13.3478 13.4715 13.4715 13.8286 13.8286 14.5989 14.5989 14.6861 14.6861 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2000-0.1287 0.4756 ( 5468 PWs) bands (ev): -31.9529 -31.9529 -31.9412 -31.9412 -13.7676 -13.7676 -13.6914 -13.6914 -13.0342 -13.0342 -12.8196 -12.8196 -12.5152 -12.5152 -12.2533 -12.2533 -11.6638 -11.6638 -11.4944 -11.4944 -9.8765 -9.8765 -9.8304 -9.8304 -9.6711 -9.6711 -9.4310 -9.4310 -9.3366 -9.3366 -9.0302 -9.0302 -1.6731 -1.6731 -1.3102 -1.3102 1.6401 1.6401 1.7183 1.7183 1.9617 1.9617 2.0452 2.0452 2.5782 2.5782 3.1083 3.1083 3.6563 3.6563 3.8380 3.8380 4.2020 4.2020 4.5785 4.5785 5.2422 5.2422 5.2882 5.2882 5.3929 5.3929 5.4287 5.4287 5.6198 5.6198 5.7036 5.7036 5.8203 5.8203 5.8560 5.8560 5.9148 5.9148 6.0189 6.0189 6.0750 6.0750 6.3054 6.3054 10.9840 10.9840 11.5056 11.5056 12.6401 12.6401 12.9322 12.9322 13.7805 13.7805 13.8052 13.8052 14.7056 14.7056 14.7399 14.7399 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 0.0000 0.0000 0.0000 0.0000 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 = 0.4000 0.1822 0.2378 ( 5475 PWs) bands (ev): -31.9603 -31.9603 -31.9338 -31.9338 -13.9222 -13.9222 -13.8640 -13.8640 -13.1012 -13.1012 -12.7999 -12.7999 -12.4564 -12.4564 -11.9562 -11.9562 -11.1806 -11.1806 -10.8695 -10.8695 -10.3371 -10.3371 -10.1169 -10.1169 -9.8807 -9.8807 -9.6803 -9.6803 -9.5170 -9.5170 -8.8884 -8.8884 -1.7333 -1.7333 -1.2177 -1.2177 1.5838 1.5838 1.7423 1.7423 2.1296 2.1296 2.4170 2.4170 2.7812 2.7812 2.8323 2.8323 3.9470 3.9470 4.1276 4.1276 4.4246 4.4246 4.4645 4.4645 4.5722 4.5722 4.6098 4.6098 5.1451 5.1451 5.3205 5.3205 5.3955 5.3955 5.6771 5.6771 5.7229 5.7229 5.9321 5.9321 6.0543 6.0543 6.0947 6.0947 6.4617 6.4617 6.6669 6.6669 10.9775 10.9775 11.5381 11.5381 13.0693 13.0693 13.2978 13.2978 13.5529 13.5529 13.7020 13.7020 14.8841 14.8841 14.9792 14.9792 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 0.0000 0.0000 0.0000 0.0000 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 = 0.4000 0.1822 0.4756 ( 5468 PWs) bands (ev): -31.9560 -31.9560 -31.9380 -31.9380 -13.9626 -13.9626 -13.8563 -13.8563 -13.1159 -13.1159 -12.7744 -12.7744 -12.4356 -12.4356 -11.9878 -11.9878 -11.0631 -11.0631 -10.8066 -10.8066 -10.2770 -10.2770 -10.1603 -10.1603 -9.8639 -9.8639 -9.7545 -9.7545 -9.5167 -9.5167 -9.0714 -9.0714 -1.7055 -1.7055 -0.9978 -0.9978 1.3283 1.3283 2.0088 2.0088 2.2056 2.2056 2.4569 2.4569 2.7284 2.7284 2.8170 2.8170 3.9226 3.9226 4.0612 4.0612 4.2185 4.2185 4.3717 4.3717 4.8119 4.8119 4.9148 4.9148 5.1181 5.1181 5.3680 5.3680 5.4122 5.4122 5.5494 5.5494 5.6866 5.6866 5.8795 5.8795 5.9242 5.9242 6.0335 6.0335 6.3749 6.3749 6.4365 6.4365 10.9344 10.9344 11.7979 11.7979 13.0471 13.0471 13.2051 13.2051 13.3894 13.3894 13.6629 13.6629 14.9293 14.9293 14.9564 14.9564 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 0.0000 0.0000 0.0000 0.0000 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 = 0.4000 0.1822-0.0000 ( 5456 PWs) bands (ev): -31.9623 -31.9623 -31.9317 -31.9317 -13.9318 -13.9318 -13.8241 -13.8241 -13.0960 -13.0960 -12.8318 -12.8318 -12.4834 -12.4834 -11.9100 -11.9100 -11.1599 -11.1599 -10.9369 -10.9369 -10.4802 -10.4802 -10.1822 -10.1822 -9.7760 -9.7760 -9.7630 -9.7630 -9.1676 -9.1676 -8.9829 -8.9829 -1.6666 -1.6666 -1.4200 -1.4200 1.5866 1.5866 1.8010 1.8010 2.1183 2.1183 2.1784 2.1784 2.8040 2.8040 2.9842 2.9842 3.9936 3.9936 4.1753 4.1753 4.1875 4.1875 4.5077 4.5077 4.5434 4.5434 4.8344 4.8344 5.0639 5.0639 5.2030 5.2030 5.2335 5.2335 5.8789 5.8789 5.8892 5.8892 5.9728 5.9728 6.0498 6.0498 6.4115 6.4115 6.4510 6.4510 6.4907 6.4907 11.1527 11.1527 11.2751 11.2751 13.1099 13.1099 13.2168 13.2168 13.7266 13.7266 13.8355 13.8355 14.7775 14.7775 14.8781 14.8781 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 0.0000 0.0000 0.0000 0.0000 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 = 0.4000 0.4020 0.3567 ( 5468 PWs) bands (ev): -31.9560 -31.9560 -31.9380 -31.9380 -13.9626 -13.9626 -13.8563 -13.8563 -13.1159 -13.1159 -12.7744 -12.7744 -12.4356 -12.4356 -11.9878 -11.9878 -11.0631 -11.0631 -10.8066 -10.8066 -10.2770 -10.2770 -10.1603 -10.1603 -9.8639 -9.8639 -9.7545 -9.7545 -9.5167 -9.5167 -9.0714 -9.0714 -1.7055 -1.7055 -0.9978 -0.9978 1.3283 1.3283 2.0088 2.0088 2.2056 2.2056 2.4569 2.4569 2.7284 2.7284 2.8170 2.8170 3.9226 3.9226 4.0612 4.0612 4.2185 4.2185 4.3717 4.3717 4.8119 4.8119 4.9148 4.9148 5.1181 5.1181 5.3680 5.3680 5.4122 5.4122 5.5494 5.5494 5.6866 5.6866 5.8795 5.8795 5.9242 5.9242 6.0335 6.0335 6.3749 6.3749 6.4365 6.4365 10.9344 10.9344 11.7979 11.7979 13.0471 13.0471 13.2051 13.2051 13.3894 13.3894 13.6629 13.6629 14.9293 14.9293 14.9564 14.9564 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 0.0000 0.0000 0.0000 0.0000 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 = 0.4000 0.4020 0.5945 ( 5470 PWs) bands (ev): -31.9529 -31.9529 -31.9412 -31.9412 -13.9888 -13.9888 -13.8872 -13.8872 -13.1218 -13.1218 -12.6456 -12.6456 -12.5304 -12.5304 -11.9886 -11.9886 -10.8564 -10.8564 -10.7715 -10.7715 -10.1474 -10.1474 -10.0653 -10.0653 -9.8939 -9.8939 -9.8510 -9.8510 -9.5680 -9.5680 -9.4469 -9.4469 -1.2981 -1.2981 -1.1818 -1.1818 1.6970 1.6970 1.7687 1.7687 2.2298 2.2298 2.5225 2.5225 2.6447 2.6447 3.0571 3.0571 3.8536 3.8536 3.8872 3.8872 4.0504 4.0504 4.1028 4.1028 5.0153 5.0153 5.1445 5.1445 5.2212 5.2212 5.3505 5.3505 5.4367 5.4367 5.5823 5.5823 5.6056 5.6056 5.7613 5.7613 5.8950 5.8950 5.9210 5.9210 6.1344 6.1344 6.3076 6.3076 11.4892 11.4892 11.5180 11.5180 12.9170 12.9170 13.0100 13.0100 13.3576 13.3576 13.4800 13.4800 14.9910 14.9910 15.0133 15.0133 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 0.0000 0.0000 0.0000 0.0000 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 = 0.4000 0.4020-0.1189 ( 5474 PWs) bands (ev): -31.9595 -31.9595 -31.9345 -31.9345 -13.9011 -13.9011 -13.8152 -13.8152 -13.0864 -13.0864 -12.9622 -12.9622 -12.3355 -12.3355 -11.9413 -11.9413 -11.2714 -11.2714 -10.9976 -10.9976 -10.4854 -10.4854 -10.2460 -10.2460 -9.7576 -9.7576 -9.6692 -9.6692 -9.1034 -9.1034 -8.8823 -8.8823 -2.0505 -2.0505 -1.0172 -1.0172 1.0334 1.0334 2.0288 2.0288 2.2774 2.2774 2.3229 2.3229 2.6762 2.6762 2.7487 2.7487 4.0926 4.0926 4.2978 4.2978 4.4480 4.4480 4.6282 4.6282 4.6923 4.6923 4.7635 4.7635 4.9946 4.9946 5.0650 5.0650 5.2124 5.2124 5.7429 5.7429 5.9033 5.9033 5.9199 5.9199 6.0900 6.0900 6.3819 6.3819 6.4063 6.4063 6.6437 6.6437 10.4830 10.4830 11.7618 11.7618 13.2983 13.2983 13.3764 13.3764 13.8519 13.8519 13.9310 13.9310 14.7225 14.7225 14.8063 14.8064 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 0.0000 0.0000 0.0000 0.0000 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 = 0.4000 0.6217 0.4756 ( 5456 PWs) bands (ev): -31.9493 -31.9493 -31.9449 -31.9449 -13.8745 -13.8745 -13.7799 -13.7799 -13.1220 -13.1220 -12.7855 -12.7855 -12.4522 -12.4522 -12.1087 -12.1087 -11.3416 -11.3416 -11.2052 -11.2052 -9.9107 -9.9107 -9.8723 -9.8723 -9.7465 -9.7465 -9.5932 -9.5932 -9.4809 -9.4809 -9.3435 -9.3435 -1.4776 -1.4776 -1.1372 -1.1372 1.6065 1.6065 1.8633 1.8633 2.0940 2.0940 2.3434 2.3434 2.6056 2.6056 2.6653 2.6653 3.8570 3.8570 3.9651 3.9651 4.2778 4.2778 4.3364 4.3364 5.0035 5.0035 5.2438 5.2438 5.3975 5.3975 5.4360 5.4360 5.5156 5.5156 5.5626 5.5626 5.6335 5.6335 5.7459 5.7459 5.9249 5.9249 6.0560 6.0560 6.0936 6.0936 6.1815 6.1815 11.1582 11.1582 11.5660 11.5660 12.8255 12.8255 13.1366 13.1366 13.2174 13.2174 13.6585 13.6585 14.7625 14.7625 14.8720 14.8720 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 0.0000 0.0000 0.0000 0.0000 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 = 0.4000 0.6217 0.9513 ( 5465 PWs) bands (ev): -31.9528 -31.9528 -31.9412 -31.9412 -13.8292 -13.8292 -13.7270 -13.7270 -13.0608 -13.0608 -12.8591 -12.8591 -12.3598 -12.3598 -12.1643 -12.1643 -11.6600 -11.6600 -11.4534 -11.4534 -9.9950 -9.9950 -9.8451 -9.8451 -9.7040 -9.7040 -9.5928 -9.5928 -9.1121 -9.1121 -9.0317 -9.0317 -1.9364 -1.9364 -1.1200 -1.1200 1.2134 1.2134 1.8597 1.8597 1.9162 1.9162 2.1736 2.1736 2.9955 2.9955 3.0268 3.0268 3.8222 3.8222 3.8741 3.8741 4.3409 4.3409 4.4923 4.4923 5.0724 5.0724 5.1978 5.1978 5.2273 5.2273 5.3230 5.3230 5.4572 5.4572 5.5771 5.5771 5.8339 5.8339 5.9648 5.9648 5.9692 5.9692 6.1025 6.1025 6.3234 6.3234 6.3632 6.3632 10.7105 10.7105 11.7838 11.7838 12.8631 12.8631 12.9090 12.9090 13.8261 13.8261 14.1358 14.1358 14.6634 14.6634 14.7883 14.7883 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 0.0000 0.0000 0.0000 0.0000 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 = 0.4000 0.6217-0.0000 ( 5457 PWs) bands (ev): -31.9542 -31.9542 -31.9398 -31.9398 -13.7501 -13.7501 -13.7379 -13.7379 -13.0244 -13.0244 -12.9457 -12.9457 -12.1992 -12.1992 -12.0895 -12.0895 -11.8724 -11.8724 -11.7575 -11.7575 -9.9958 -9.9958 -9.7998 -9.7998 -9.6331 -9.6331 -9.6188 -9.6188 -8.9454 -8.9454 -8.8831 -8.8831 -2.1449 -2.1449 -1.1827 -1.1827 1.0435 1.0435 1.8798 1.8798 1.8825 1.8825 2.0134 2.0134 3.1522 3.1522 3.1822 3.1822 3.7712 3.7712 3.8443 3.8443 4.6321 4.6321 4.6415 4.6415 4.8859 4.8859 5.1825 5.1825 5.2152 5.2152 5.2326 5.2326 5.2975 5.2975 5.6323 5.6323 5.7568 5.7568 6.0436 6.0436 6.0879 6.0879 6.0955 6.0955 6.5594 6.5594 6.5764 6.5764 10.4777 10.4777 11.7530 11.7530 13.0011 13.0011 13.0124 13.0124 14.3991 14.3991 14.4201 14.4201 14.4527 14.4527 14.4898 14.4898 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 0.0000 0.0000 0.0000 0.0000 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 = 0.4000-0.2573-0.0000 ( 5450 PWs) bands (ev): -31.9543 -31.9543 -31.9399 -31.9399 -13.7816 -13.7816 -13.7075 -13.7075 -13.0234 -13.0234 -12.9884 -12.9884 -12.4094 -12.4094 -12.1936 -12.1936 -11.5356 -11.5356 -11.3653 -11.3653 -9.9116 -9.9116 -9.8505 -9.8505 -9.6951 -9.6951 -9.5399 -9.5399 -9.3399 -9.3399 -9.1795 -9.1795 -1.5817 -1.5817 -1.1344 -1.1344 1.6288 1.6288 1.7995 1.7995 1.8983 1.8983 2.4194 2.4194 2.5219 2.5219 2.5956 2.5956 3.7355 3.7355 3.8204 3.8204 4.2047 4.2047 4.8890 4.8890 4.8957 4.8957 5.2046 5.2046 5.2559 5.2559 5.5392 5.5392 5.6710 5.6710 5.7044 5.7044 5.7740 5.7740 5.8812 5.8812 5.9663 5.9663 6.0240 6.0240 6.1125 6.1125 6.1381 6.1381 10.9198 10.9198 11.5183 11.5183 13.0438 13.0438 13.1421 13.1421 13.2873 13.2873 13.3741 13.3741 14.6943 14.6943 14.7542 14.7542 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 0.0000 0.0000 0.0000 0.0000 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 = 0.4000-0.2573 0.2378 ( 5468 PWs) bands (ev): -31.9529 -31.9529 -31.9412 -31.9412 -13.7676 -13.7676 -13.6914 -13.6914 -13.0342 -13.0342 -12.8196 -12.8196 -12.5152 -12.5152 -12.2533 -12.2533 -11.6638 -11.6638 -11.4944 -11.4944 -9.8765 -9.8765 -9.8304 -9.8304 -9.6711 -9.6711 -9.4310 -9.4310 -9.3366 -9.3366 -9.0302 -9.0302 -1.6731 -1.6731 -1.3102 -1.3102 1.6401 1.6401 1.7183 1.7183 1.9617 1.9617 2.0452 2.0452 2.5782 2.5782 3.1083 3.1083 3.6563 3.6563 3.8380 3.8380 4.2020 4.2020 4.5785 4.5785 5.2422 5.2422 5.2882 5.2882 5.3929 5.3929 5.4287 5.4287 5.6198 5.6198 5.7036 5.7036 5.8203 5.8203 5.8560 5.8560 5.9148 5.9148 6.0189 6.0189 6.0750 6.0750 6.3054 6.3054 10.9840 10.9840 11.5056 11.5056 12.6401 12.6401 12.9322 12.9322 13.7805 13.7805 13.8052 13.8052 14.7056 14.7056 14.7399 14.7399 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 0.0000 0.0000 0.0000 0.0000 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 = 0.4000-0.2573 0.4756 ( 5470 PWs) bands (ev): -31.9493 -31.9493 -31.9448 -31.9448 -13.7294 -13.7294 -13.6678 -13.6678 -12.9667 -12.9667 -12.7532 -12.7532 -12.4979 -12.4979 -12.2561 -12.2561 -11.9954 -11.9954 -11.7319 -11.7319 -9.8350 -9.8350 -9.7110 -9.7110 -9.6430 -9.6430 -9.4711 -9.4711 -9.0717 -9.0717 -8.9110 -8.9110 -1.7604 -1.7604 -1.6209 -1.6209 1.6565 1.6565 1.7097 1.7097 1.7327 1.7327 1.7826 1.7826 3.1121 3.1121 3.3893 3.3893 3.5928 3.5928 3.7116 3.7116 4.3522 4.3522 4.4215 4.4215 5.3027 5.3027 5.3352 5.3352 5.4458 5.4458 5.5028 5.5028 5.6139 5.6139 5.6867 5.6867 5.7031 5.7031 5.7755 5.7755 5.8706 5.8706 5.9720 5.9720 6.2691 6.2691 6.5532 6.5532 11.1218 11.1218 11.3122 11.3122 12.6736 12.6736 12.7410 12.7410 14.2349 14.2349 14.3458 14.3458 14.5676 14.5676 14.6103 14.6103 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 0.0000 0.0000 0.0000 0.0000 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 = 0.4000-0.0376 0.1189 ( 5454 PWs) bands (ev): -31.9597 -31.9597 -31.9345 -31.9345 -13.8527 -13.8527 -13.7532 -13.7532 -13.0674 -13.0674 -12.7443 -12.7443 -12.5873 -12.5873 -12.0554 -12.0554 -11.4748 -11.4748 -11.3624 -11.3624 -9.9359 -9.9359 -9.8891 -9.8891 -9.7148 -9.7148 -9.5912 -9.5912 -9.4385 -9.4385 -9.0331 -9.0331 -1.7254 -1.7254 -1.1683 -1.1683 1.4732 1.4732 1.7601 1.7601 2.0298 2.0298 2.1576 2.1576 2.6650 2.6650 3.0803 3.0803 3.7967 3.7967 3.9600 3.9600 4.0533 4.0533 4.7566 4.7566 4.8007 4.8007 4.9952 4.9952 5.1394 5.1394 5.3279 5.3279 5.5794 5.5794 5.7698 5.7698 5.8497 5.8497 5.9455 5.9455 6.0870 6.0870 6.0977 6.0977 6.3272 6.3272 6.3864 6.3864 10.8309 10.8309 11.7311 11.7311 12.7837 12.7837 13.1875 13.1875 13.4103 13.4103 13.6982 13.6982 14.6989 14.6989 14.8144 14.8144 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 0.0000 0.0000 0.0000 0.0000 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 = 0.4000-0.0376 0.3567 ( 5472 PWs) bands (ev): -31.9561 -31.9561 -31.9380 -31.9380 -13.8181 -13.8181 -13.7645 -13.7645 -13.0428 -13.0428 -12.8364 -12.8364 -12.4529 -12.4529 -12.0892 -12.0892 -11.6714 -11.6714 -11.3640 -11.3640 -9.9225 -9.9225 -9.8114 -9.8114 -9.7255 -9.7255 -9.5960 -9.5960 -9.4388 -9.4388 -8.8997 -8.8997 -1.8792 -1.8792 -1.1224 -1.1224 1.3545 1.3545 1.7667 1.7667 1.9937 1.9937 2.2567 2.2567 2.5873 2.5873 3.1865 3.1865 3.7648 3.7648 4.0252 4.0252 4.3418 4.3418 4.5054 4.5054 4.8964 4.8964 4.9762 4.9762 5.3069 5.3069 5.4355 5.4355 5.5251 5.5251 5.5760 5.5760 5.7458 5.7458 5.9417 5.9417 5.9658 5.9658 6.1569 6.1569 6.2029 6.2029 6.6014 6.6014 10.7360 10.7360 11.7489 11.7489 12.7668 12.7668 13.0636 13.0636 13.7993 13.7993 13.8368 13.8368 14.7021 14.7021 14.8406 14.8406 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 0.0000 0.0000 0.0000 0.0000 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 = 0.4000-0.0376 0.5945 ( 5465 PWs) bands (ev): -31.9528 -31.9528 -31.9412 -31.9412 -13.8292 -13.8292 -13.7270 -13.7270 -13.0608 -13.0608 -12.8591 -12.8591 -12.3598 -12.3598 -12.1643 -12.1643 -11.6600 -11.6600 -11.4534 -11.4534 -9.9950 -9.9950 -9.8451 -9.8451 -9.7040 -9.7040 -9.5928 -9.5928 -9.1121 -9.1121 -9.0317 -9.0317 -1.9364 -1.9364 -1.1200 -1.1200 1.2134 1.2134 1.8597 1.8597 1.9162 1.9162 2.1736 2.1736 2.9955 2.9955 3.0268 3.0268 3.8222 3.8222 3.8741 3.8741 4.3409 4.3409 4.4923 4.4923 5.0724 5.0724 5.1978 5.1978 5.2273 5.2273 5.3230 5.3230 5.4572 5.4572 5.5771 5.5771 5.8339 5.8339 5.9648 5.9648 5.9692 5.9692 6.1025 6.1025 6.3234 6.3234 6.3632 6.3632 10.7106 10.7106 11.7838 11.7838 12.8631 12.8631 12.9090 12.9090 13.8261 13.8261 14.1358 14.1358 14.6634 14.6634 14.7883 14.7883 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 0.0000 0.0000 0.0000 0.0000 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 9.1607 ev ! total energy = -467.94791810 Ry Harris-Foulkes estimate = -467.94791810 Ry estimated scf accuracy < 1.0E-09 Ry The total energy is the sum of the following terms: one-electron contribution = -127.12642252 Ry hartree contribution = 110.66469507 Ry xc contribution = -119.44885689 Ry ewald contribution = -332.03733375 Ry smearing contrib. (-TS) = 0.00000000 Ry convergence has been achieved in 30 iterations Writing output data file YAsO4.save init_run : 4.06s CPU 4.21s WALL ( 1 calls) electrons : 306.15s CPU 310.09s WALL ( 1 calls) Called by init_run: wfcinit : 3.70s CPU 3.77s WALL ( 1 calls) potinit : 0.04s CPU 0.04s WALL ( 1 calls) Called by electrons: c_bands : 264.88s CPU 268.28s WALL ( 30 calls) sum_band : 39.04s CPU 39.51s WALL ( 30 calls) v_of_rho : 0.18s CPU 0.18s WALL ( 31 calls) v_h : 0.01s CPU 0.01s WALL ( 31 calls) v_xc : 0.17s CPU 0.16s WALL ( 31 calls) newd : 1.86s CPU 1.90s WALL ( 31 calls) mix_rho : 0.13s CPU 0.14s WALL ( 30 calls) Called by c_bands: init_us_2 : 0.80s CPU 0.77s WALL ( 2379 calls) cegterg : 257.34s CPU 260.35s WALL ( 1170 calls) Called by sum_band: sum_band:bec : 4.20s CPU 4.21s WALL ( 1170 calls) addusdens : 1.49s CPU 1.49s WALL ( 30 calls) Called by *egterg: h_psi : 156.44s CPU 158.32s WALL ( 4513 calls) s_psi : 13.48s CPU 13.63s WALL ( 4513 calls) g_psi : 0.37s CPU 0.33s WALL ( 3304 calls) cdiaghg : 61.46s CPU 62.22s WALL ( 4474 calls) cegterg:over : 10.46s CPU 10.38s WALL ( 3304 calls) cegterg:upda : 7.26s CPU 7.39s WALL ( 3304 calls) cegterg:last : 2.99s CPU 3.07s WALL ( 1170 calls) cdiaghg:chol : 3.62s CPU 3.70s WALL ( 4474 calls) cdiaghg:inve : 2.83s CPU 2.74s WALL ( 4474 calls) cdiaghg:para : 4.68s CPU 4.71s WALL ( 8948 calls) Called by h_psi: h_psi:vloc : 132.73s CPU 134.51s WALL ( 4513 calls) h_psi:vnl : 23.10s CPU 23.28s WALL ( 4513 calls) add_vuspsi : 11.52s CPU 11.74s WALL ( 4513 calls) General routines calbec : 15.98s CPU 16.00s WALL ( 5683 calls) fft : 0.38s CPU 0.40s WALL ( 945 calls) ffts : 0.06s CPU 0.06s WALL ( 244 calls) fftw : 148.22s CPU 150.43s WALL ( 1363464 calls) interpolate : 0.16s CPU 0.15s WALL ( 244 calls) Parallel routines fft_scatter : 52.57s CPU 53.66s WALL ( 1364653 calls) PWSCF : 5m15.57s CPU 5m21.47s WALL This run was terminated on: 13:24:51 3Jan2017 =------------------------------------------------------------------------------= JOB DONE. =------------------------------------------------------------------------------=