Program PWSCF v.5.1.1 starts on 10Jun2016 at 1:43: 5 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 Cd.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 214 72 20 9751 1905 290 Max 215 73 21 9753 1934 292 Sum 10301 3483 1001 468097 91913 13977 bravais-lattice index = 14 lattice parameter (alat) = 14.6693 a.u. unit-cell volume = 1716.4788 (a.u.)^3 number of atoms/cell = 7 number of atomic types = 3 number of electrons = 62.00 number of Kohn-Sham states= 74 kinetic-energy cutoff = 54.0000 Ry charge density cutoff = 639.0000 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)= 14.669259 celldm(2)= 1.000000 celldm(3)= 1.000000 celldm(4)= -0.667126 celldm(5)= -0.667126 celldm(6)= 0.334252 crystal axes: (cart. coord. in units of alat) a(1) = ( 1.000000 0.000000 0.000000 ) a(2) = ( 0.334252 0.942484 0.000000 ) a(3) = ( -0.667126 -0.471242 0.576952 ) reciprocal axes: (cart. coord. in units 2 pi/alat) b(1) = ( 1.000000 -0.354650 0.866623 ) b(2) = ( 0.000000 1.061026 0.866623 ) b(3) = ( 0.000000 0.000000 1.733245 ) PseudoPot. # 1 for Cd read from file: /home/autes/Pseudo/Cd.rel-pbe-n-rrkjus_psl.1.0.0.UPF MD5 check sum: 1d41bce1441572f114805845d9d822b0 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 1239 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 I read from file: /home/autes/Pseudo/I_MT_PBE_v_3_oleg_edit.UPF MD5 check sum: 1ab4f4b5fa7db8de97d041ab18f0a614 Pseudo is Norm-conserving, Zval = 7.0 Generated using "atomic" code by A. Dal Corso (Quantum ESPRESSO distribution) Using radial grid of 1247 points, 4 beta functions with: l(1) = 1 l(2) = 1 l(3) = 2 l(4) = 2 PseudoPot. # 3 for Ag read from file: /home/autes/Pseudo/Ag.rel-pbe-n-rrkjus_psl.1.0.0.UPF MD5 check sum: 30ab375624a706b88a092e30a79375fd 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 1237 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 Cd 12.00 112.41100 Cd( 1.00) I 7.00 126.90450 I( 1.00) Ag 11.00 107.86820 Ag( 1.00) 2 Sym. Ops. (no 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 inv. 180 deg rotation - cart. axis [0,0,1] cryst. s( 2) = ( 1 0 0 ) ( 0 1 0 ) ( -1 -1 -1 ) cart. s( 2) = ( 1.0000000 0.0000000 -0.0000000 ) ( 0.0000000 1.0000000 -0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) double point group C_s (m) there are 4 classes and 2 irreducible representations the character table: E -E s -s G_3 1.00 -1.00 0.00 0.00 G_4 1.00 -1.00 0.00 0.00 imaginary part E -E s -s G_3 0.00 0.00 1.00 -1.00 G_4 0.00 0.00 -1.00 1.00 the symmetry operations in each class: E 1 s 2 -E -1 -s -2 Cartesian axes number of k points= 40 Fermi-Dirac smearing, width (Ry)= 0.0010 cart. coord. in units 2pi/alat k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0125000 k( 2) = ( 0.0000000 0.0000000 0.3466490), wk = 0.0250000 k( 3) = ( 0.0000000 0.0000000 0.6932981), wk = 0.0250000 k( 4) = ( 0.0000000 0.2652565 0.2166556), wk = 0.0250000 k( 5) = ( 0.0000000 0.2652565 0.5633047), wk = 0.0250000 k( 6) = ( 0.0000000 0.2652565 0.9099537), wk = 0.0250000 k( 7) = ( 0.0000000 0.2652565 -0.4766424), wk = 0.0250000 k( 8) = ( 0.0000000 0.2652565 -0.1299934), wk = 0.0250000 k( 9) = ( 0.0000000 -0.5305131 -0.4333113), wk = 0.0125000 k( 10) = ( 0.0000000 -0.5305131 -0.0866623), wk = 0.0250000 k( 11) = ( 0.0000000 -0.5305131 0.2599868), wk = 0.0250000 k( 12) = ( 0.2500000 -0.0886625 0.2166556), wk = 0.0250000 k( 13) = ( 0.2500000 -0.0886625 0.5633047), wk = 0.0250000 k( 14) = ( 0.2500000 -0.0886625 0.9099537), wk = 0.0250000 k( 15) = ( 0.2500000 -0.0886625 -0.4766424), wk = 0.0250000 k( 16) = ( 0.2500000 -0.0886625 -0.1299934), wk = 0.0250000 k( 17) = ( 0.2500000 0.1765941 0.4333113), wk = 0.0250000 k( 18) = ( 0.2500000 0.1765941 0.7799603), wk = 0.0250000 k( 19) = ( 0.2500000 0.1765941 1.1266093), wk = 0.0250000 k( 20) = ( 0.2500000 0.1765941 -0.2599868), wk = 0.0250000 k( 21) = ( 0.2500000 0.1765941 0.0866623), wk = 0.0250000 k( 22) = ( 0.2500000 -0.6191756 -0.2166556), wk = 0.0250000 k( 23) = ( 0.2500000 -0.6191756 0.1299934), wk = 0.0250000 k( 24) = ( 0.2500000 -0.6191756 0.4766424), wk = 0.0250000 k( 25) = ( 0.2500000 -0.6191756 -0.9099537), wk = 0.0250000 k( 26) = ( 0.2500000 -0.6191756 -0.5633047), wk = 0.0250000 k( 27) = ( 0.2500000 -0.3539190 -0.0000000), wk = 0.0250000 k( 28) = ( 0.2500000 -0.3539190 0.3466490), wk = 0.0500000 k( 29) = ( 0.2500000 -0.3539190 0.6932981), wk = 0.0500000 k( 30) = ( -0.5000000 0.1773249 -0.4333113), wk = 0.0125000 k( 31) = ( -0.5000000 0.1773249 -0.0866623), wk = 0.0250000 k( 32) = ( -0.5000000 0.1773249 0.2599868), wk = 0.0250000 k( 33) = ( -0.5000000 0.4425815 -0.2166556), wk = 0.0250000 k( 34) = ( -0.5000000 0.4425815 0.1299934), wk = 0.0250000 k( 35) = ( -0.5000000 0.4425815 0.4766424), wk = 0.0250000 k( 36) = ( -0.5000000 0.4425815 -0.9099537), wk = 0.0250000 k( 37) = ( -0.5000000 0.4425815 -0.5633047), wk = 0.0250000 k( 38) = ( -0.5000000 -0.3531881 -0.8666226), wk = 0.0125000 k( 39) = ( -0.5000000 -0.3531881 -0.5199735), wk = 0.0250000 k( 40) = ( -0.5000000 -0.3531881 -0.1733245), wk = 0.0250000 cryst. coord. k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0125000 k( 2) = ( 0.0000000 0.0000000 0.2000000), wk = 0.0250000 k( 3) = ( 0.0000000 0.0000000 0.4000000), wk = 0.0250000 k( 4) = ( 0.0000000 0.2500000 0.0000000), wk = 0.0250000 k( 5) = ( 0.0000000 0.2500000 0.2000000), wk = 0.0250000 k( 6) = ( 0.0000000 0.2500000 0.4000000), wk = 0.0250000 k( 7) = ( 0.0000000 0.2500000 -0.4000000), wk = 0.0250000 k( 8) = ( 0.0000000 0.2500000 -0.2000000), wk = 0.0250000 k( 9) = ( 0.0000000 -0.5000000 -0.0000000), wk = 0.0125000 k( 10) = ( 0.0000000 -0.5000000 0.2000000), wk = 0.0250000 k( 11) = ( 0.0000000 -0.5000000 0.4000000), wk = 0.0250000 k( 12) = ( 0.2500000 0.0000000 -0.0000000), wk = 0.0250000 k( 13) = ( 0.2500000 0.0000000 0.2000000), wk = 0.0250000 k( 14) = ( 0.2500000 0.0000000 0.4000000), wk = 0.0250000 k( 15) = ( 0.2500000 0.0000000 -0.4000000), wk = 0.0250000 k( 16) = ( 0.2500000 0.0000000 -0.2000000), wk = 0.0250000 k( 17) = ( 0.2500000 0.2500000 0.0000000), wk = 0.0250000 k( 18) = ( 0.2500000 0.2500000 0.2000000), wk = 0.0250000 k( 19) = ( 0.2500000 0.2500000 0.4000000), wk = 0.0250000 k( 20) = ( 0.2500000 0.2500000 -0.4000000), wk = 0.0250000 k( 21) = ( 0.2500000 0.2500000 -0.2000000), wk = 0.0250000 k( 22) = ( 0.2500000 -0.5000000 -0.0000000), wk = 0.0250000 k( 23) = ( 0.2500000 -0.5000000 0.2000000), wk = 0.0250000 k( 24) = ( 0.2500000 -0.5000000 0.4000000), wk = 0.0250000 k( 25) = ( 0.2500000 -0.5000000 -0.4000000), wk = 0.0250000 k( 26) = ( 0.2500000 -0.5000000 -0.2000000), wk = 0.0250000 k( 27) = ( 0.2500000 -0.2500000 -0.0000000), wk = 0.0250000 k( 28) = ( 0.2500000 -0.2500000 0.2000000), wk = 0.0500000 k( 29) = ( 0.2500000 -0.2500000 0.4000000), wk = 0.0500000 k( 30) = ( -0.5000000 -0.0000000 0.0000000), wk = 0.0125000 k( 31) = ( -0.5000000 -0.0000000 0.2000000), wk = 0.0250000 k( 32) = ( -0.5000000 -0.0000000 0.4000000), wk = 0.0250000 k( 33) = ( -0.5000000 0.2500000 0.0000000), wk = 0.0250000 k( 34) = ( -0.5000000 0.2500000 0.2000000), wk = 0.0250000 k( 35) = ( -0.5000000 0.2500000 0.4000000), wk = 0.0250000 k( 36) = ( -0.5000000 0.2500000 -0.4000000), wk = 0.0250000 k( 37) = ( -0.5000000 0.2500000 -0.2000000), wk = 0.0250000 k( 38) = ( -0.5000000 -0.5000000 0.0000000), wk = 0.0125000 k( 39) = ( -0.5000000 -0.5000000 0.2000000), wk = 0.0250000 k( 40) = ( -0.5000000 -0.5000000 0.4000000), wk = 0.0250000 Dense grid: 468097 G-vectors FFT dimensions: ( 120, 120, 120) Smooth grid: 91913 G-vectors FFT dimensions: ( 72, 72, 72) Largest allocated arrays est. size (Mb) dimensions Kohn-Sham Wavefunctions 0.56 Mb ( 494, 74) NL pseudopotentials 0.63 Mb ( 247, 166) Each V/rho on FFT grid 0.66 Mb ( 43200) Each G-vector array 0.07 Mb ( 9753) G-vector shells 0.03 Mb ( 4482) Largest temporary arrays est. size (Mb) dimensions Auxiliary wavefunctions 2.23 Mb ( 494, 296) Each subspace H/S matrix 1.34 Mb ( 296, 296) Each matrix 0.37 Mb ( 166, 2, 74) Arrays for rho mixing 5.27 Mb ( 43200, 8) Initial potential from superposition of free atoms starting charge 61.99502, renormalised to 62.00000 Starting wfc are 86 randomized atomic wfcs total cpu time spent up to now is 52.1 secs per-process dynamical memory: 98.7 Mb Self-consistent Calculation iteration # 1 ecut= 54.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 1.00E-02, avg # of iterations = 3.1 Threshold (ethr) on eigenvalues was too large: Diagonalizing with lowered threshold Davidson diagonalization with overlap ethr = 1.69E-04, avg # of iterations = 4.7 total cpu time spent up to now is 160.4 secs total energy = -361.12396506 Ry Harris-Foulkes estimate = -361.15355914 Ry estimated scf accuracy < 0.08555038 Ry iteration # 2 ecut= 54.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 1.38E-04, avg # of iterations = 2.0 total cpu time spent up to now is 202.4 secs total energy = -361.12976722 Ry Harris-Foulkes estimate = -361.13276947 Ry estimated scf accuracy < 0.01587807 Ry iteration # 3 ecut= 54.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 2.56E-05, avg # of iterations = 2.4 total cpu time spent up to now is 243.9 secs total energy = -361.13146118 Ry Harris-Foulkes estimate = -361.13170876 Ry estimated scf accuracy < 0.00385730 Ry iteration # 4 ecut= 54.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 6.22E-06, avg # of iterations = 3.6 total cpu time spent up to now is 286.1 secs total energy = -361.13173312 Ry Harris-Foulkes estimate = -361.13165194 Ry estimated scf accuracy < 0.00074560 Ry iteration # 5 ecut= 54.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 1.20E-06, avg # of iterations = 4.5 total cpu time spent up to now is 336.4 secs total energy = -361.13182482 Ry Harris-Foulkes estimate = -361.13182117 Ry estimated scf accuracy < 0.00007743 Ry iteration # 6 ecut= 54.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 1.25E-07, avg # of iterations = 2.5 total cpu time spent up to now is 384.3 secs total energy = -361.13184072 Ry Harris-Foulkes estimate = -361.13184294 Ry estimated scf accuracy < 0.00001376 Ry iteration # 7 ecut= 54.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 2.22E-08, avg # of iterations = 2.0 total cpu time spent up to now is 425.2 secs total energy = -361.13184311 Ry Harris-Foulkes estimate = -361.13184242 Ry estimated scf accuracy < 0.00000241 Ry iteration # 8 ecut= 54.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 3.88E-09, avg # of iterations = 3.0 total cpu time spent up to now is 476.4 secs total energy = -361.13184407 Ry Harris-Foulkes estimate = -361.13184372 Ry estimated scf accuracy < 0.00000023 Ry iteration # 9 ecut= 54.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 3.70E-10, avg # of iterations = 2.6 total cpu time spent up to now is 525.9 secs total energy = -361.13184430 Ry Harris-Foulkes estimate = -361.13184416 Ry estimated scf accuracy < 0.00000013 Ry iteration # 10 ecut= 54.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 2.10E-10, avg # of iterations = 2.1 total cpu time spent up to now is 574.0 secs total energy = -361.13184444 Ry Harris-Foulkes estimate = -361.13184434 Ry estimated scf accuracy < 0.00000002 Ry iteration # 11 ecut= 54.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 2.91E-11, avg # of iterations = 2.0 total cpu time spent up to now is 613.2 secs End of self-consistent calculation k = 0.0000 0.0000 0.0000 ( 11489 PWs) bands (ev): -8.4992 -8.4992 -8.0461 -8.0461 -8.0360 -8.0360 -8.0336 -8.0336 -4.4059 -4.4059 -4.3844 -4.3844 -3.7566 -3.7566 -3.7269 -3.7269 -3.7100 -3.7100 -0.4579 -0.4579 0.2177 0.2177 0.2390 0.2390 0.3150 0.3150 0.3491 0.3491 0.4106 0.4106 0.5761 0.5761 0.6418 0.6418 0.8795 0.8795 1.0410 1.0410 1.3454 1.3454 1.5930 1.5930 1.6350 1.6350 1.8836 1.8836 1.8965 1.8965 2.1493 2.1493 2.2744 2.2744 2.4353 2.4353 2.5978 2.5978 3.5086 3.5086 4.2004 4.2004 4.2635 4.2635 5.6423 5.6423 7.3840 7.3840 7.8168 7.8168 9.1115 9.1115 9.1287 9.1287 9.3304 9.3304 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 0.0000 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 0.3466 ( 11478 PWs) bands (ev): -8.4196 -8.4191 -8.0788 -8.0762 -8.0753 -8.0745 -8.0485 -8.0467 -4.4053 -4.4035 -4.3888 -4.3870 -3.7575 -3.7539 -3.7315 -3.7277 -3.7108 -3.7096 -0.4032 -0.3950 0.1377 0.1795 0.1871 0.2359 0.2832 0.3147 0.3425 0.3769 0.4326 0.4910 0.5526 0.5982 0.5992 0.7014 0.8239 0.8708 0.9171 1.0217 1.2229 1.2324 1.3501 1.3674 1.4088 1.4628 1.7000 1.8369 2.1268 2.2111 2.3014 2.3539 2.4467 2.4468 2.8202 2.9035 2.9902 2.9923 3.1151 3.1209 3.6060 3.6287 4.0476 4.0655 6.3909 6.4133 7.6036 7.6743 8.4827 8.5174 8.5487 8.6049 9.0855 9.1106 9.3799 9.4421 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 0.0000 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 0.6933 ( 11516 PWs) bands (ev): -8.2432 -8.2420 -8.1428 -8.1415 -8.1393 -8.1389 -8.0964 -8.0941 -4.4073 -4.4016 -4.3892 -4.3878 -3.7603 -3.7545 -3.7278 -3.7263 -3.7078 -3.7077 -0.5000 -0.4860 -0.0171 0.0151 0.0762 0.0780 0.2953 0.3035 0.3088 0.3263 0.4260 0.4261 0.6130 0.6172 0.6789 0.8036 0.8231 0.8553 1.0041 1.0262 1.0877 1.1178 1.2174 1.2865 1.3823 1.4052 1.5406 1.7273 2.2508 2.3097 2.5884 2.6782 2.8162 2.9058 2.9104 3.0936 3.1195 3.1533 3.4298 3.4340 3.4667 3.6470 3.6994 3.7367 6.4489 6.4848 7.3575 7.4062 8.1712 8.2066 8.7580 8.8079 9.5240 9.6530 9.9326 9.9566 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 0.0000 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 0.2653 0.2167 ( 11487 PWs) bands (ev): -8.4213 -8.4209 -8.0862 -8.0840 -8.0611 -8.0607 -8.0549 -8.0533 -4.4072 -4.4058 -4.3881 -4.3873 -3.7625 -3.7539 -3.7335 -3.7267 -3.7113 -3.7100 -0.4134 -0.4079 0.1130 0.1474 0.1847 0.2171 0.2795 0.3361 0.3403 0.3834 0.4278 0.5046 0.5769 0.5957 0.6206 0.7116 0.8304 0.9026 1.0406 1.1335 1.2228 1.2472 1.3208 1.4205 1.5243 1.5600 1.8788 1.9160 2.0141 2.0948 2.1664 2.2606 2.2949 2.4321 2.7074 2.8507 2.9107 2.9722 3.1458 3.1961 3.5991 3.6996 3.9595 4.0251 6.4197 6.4420 7.7118 7.8464 8.3259 8.3785 8.4545 8.4779 8.9191 8.9410 9.2650 9.3979 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 0.0000 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 0.2653 0.5633 ( 11514 PWs) bands (ev): -8.2789 -8.2781 -8.1698 -8.1684 -8.1096 -8.1082 -8.0682 -8.0662 -4.4089 -4.4022 -4.3919 -4.3886 -3.7630 -3.7561 -3.7301 -3.7292 -3.7113 -3.7087 -0.4251 -0.3970 0.0242 0.0762 0.1067 0.1196 0.2909 0.3032 0.3282 0.3681 0.4756 0.4969 0.5518 0.5930 0.6649 0.7757 0.8381 0.9137 1.0198 1.0398 1.1084 1.2041 1.2449 1.2970 1.4141 1.4697 1.6623 1.8257 2.1878 2.3003 2.3778 2.5100 2.6686 2.7572 2.8124 2.8631 3.0761 3.1525 3.2753 3.3116 3.4230 3.4908 3.5884 3.6558 6.7628 6.8140 7.8602 7.9175 8.0732 8.1579 8.8990 8.9516 9.1800 9.2373 9.5270 9.5919 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 0.0000 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 0.2653 0.9100 ( 11504 PWs) bands (ev): -8.2108 -8.2101 -8.1556 -8.1543 -8.1356 -8.1346 -8.1219 -8.1200 -4.4085 -4.4034 -4.3910 -4.3872 -3.7617 -3.7582 -3.7293 -3.7255 -3.7110 -3.7066 -0.5072 -0.4797 -0.0253 0.0016 0.0555 0.0598 0.2896 0.2963 0.3107 0.3278 0.3991 0.4482 0.5872 0.6582 0.6941 0.7868 0.9148 0.9647 1.0158 1.0570 1.1337 1.1922 1.2769 1.2948 1.3843 1.4744 1.5124 1.5908 2.3647 2.3996 2.5185 2.5745 2.7781 2.8153 2.9511 2.9930 3.1417 3.2010 3.2953 3.3737 3.4546 3.4769 3.7239 3.7673 6.4964 6.5182 7.3873 7.4595 8.2107 8.2840 8.9637 8.9879 9.2986 9.3234 9.5832 9.6403 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 0.0000 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 0.2653-0.4766 ( 11508 PWs) bands (ev): -8.3203 -8.3196 -8.1500 -8.1483 -8.0957 -8.0940 -8.0611 -8.0591 -4.4081 -4.4031 -4.3915 -4.3890 -3.7618 -3.7567 -3.7312 -3.7293 -3.7116 -3.7094 -0.3979 -0.3753 0.0499 0.0980 0.1353 0.1559 0.2927 0.3090 0.3396 0.3807 0.4925 0.5083 0.5340 0.5820 0.6483 0.7715 0.8350 0.8697 1.0098 1.0577 1.1179 1.2084 1.2783 1.3362 1.4279 1.4649 1.7264 1.8911 2.1256 2.2536 2.2939 2.4042 2.6093 2.6730 2.7462 2.8251 3.0659 3.1586 3.2225 3.3249 3.4122 3.4192 3.6509 3.7400 6.7876 6.8316 7.9273 8.0401 8.1233 8.1811 8.8489 8.8902 9.1116 9.1638 9.4308 9.5195 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 k = 0.0000 0.2653-0.1300 ( 11482 PWs) bands (ev): -8.4405 -8.4403 -8.0704 -8.0686 -8.0605 -8.0595 -8.0510 -8.0489 -4.4074 -4.4062 -4.3870 -4.3863 -3.7624 -3.7542 -3.7327 -3.7263 -3.7107 -3.7098 -0.4355 -0.4316 0.1280 0.1607 0.1904 0.2206 0.2765 0.3295 0.3445 0.3739 0.4207 0.4775 0.5722 0.5982 0.6376 0.7001 0.8686 0.9199 1.0119 1.1124 1.2606 1.2679 1.3684 1.4652 1.5391 1.5738 1.8751 1.8917 2.0185 2.0950 2.1796 2.2559 2.3194 2.4088 2.6197 2.7650 2.8061 2.8897 3.1899 3.2637 3.7092 3.7963 4.0443 4.1043 6.2578 6.2764 7.6010 7.7059 8.2199 8.2429 8.4724 8.5073 8.8930 8.9087 9.2349 9.3559 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000-0.5305-0.4333 ( 11474 PWs) bands (ev): -8.2567 -8.2567 -8.2250 -8.2250 -8.0769 -8.0769 -8.0692 -8.0692 -4.4073 -4.4073 -4.3912 -4.3912 -3.7620 -3.7620 -3.7315 -3.7315 -3.7114 -3.7114 -0.3605 -0.3605 0.0555 0.0555 0.1497 0.1497 0.3123 0.3123 0.3768 0.3768 0.5100 0.5100 0.5864 0.5864 0.6901 0.6901 0.8543 0.8543 0.9998 0.9998 1.2182 1.2182 1.3525 1.3525 1.6369 1.6369 1.8795 1.8795 2.0305 2.0305 2.1866 2.1866 2.6926 2.6926 2.9319 2.9319 2.9788 2.9788 3.0496 3.0496 3.4488 3.4488 3.5679 3.5679 7.0686 7.0686 8.1031 8.1031 8.3783 8.3783 8.7600 8.7600 9.2992 9.2992 9.4139 9.4139 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000-0.5305-0.0867 ( 11506 PWs) bands (ev): -8.3292 -8.3290 -8.1193 -8.1180 -8.0980 -8.0967 -8.0800 -8.0782 -4.4091 -4.4063 -4.3907 -4.3877 -3.7638 -3.7589 -3.7335 -3.7270 -3.7115 -3.7084 -0.4538 -0.4371 0.0307 0.0682 0.1148 0.1413 0.2712 0.3024 0.3527 0.3680 0.4237 0.4638 0.5805 0.6284 0.6511 0.7711 0.9108 0.9580 1.0320 1.1079 1.1840 1.2322 1.3305 1.3645 1.4350 1.5040 1.7984 1.8827 2.1256 2.2441 2.3824 2.4612 2.5822 2.6527 2.8068 2.8257 2.9157 2.9516 3.1163 3.1864 3.4618 3.5197 3.8707 3.9204 6.6020 6.6233 7.6878 7.7884 8.0515 8.0984 8.6484 8.6655 9.0220 9.0492 9.3094 9.4015 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000-0.5305 0.2600 ( 11503 PWs) bands (ev): -8.2985 -8.2979 -8.1749 -8.1736 -8.0883 -8.0868 -8.0673 -8.0655 -4.4093 -4.4057 -4.3917 -4.3892 -3.7649 -3.7585 -3.7333 -3.7291 -3.7116 -3.7100 -0.4011 -0.3860 0.0350 0.0695 0.1323 0.1524 0.2793 0.3231 0.3561 0.3827 0.4653 0.5265 0.5658 0.5966 0.6522 0.7420 0.8403 0.9165 1.0175 1.0873 1.1675 1.2423 1.3181 1.3696 1.5363 1.5937 1.8126 1.9078 2.0465 2.1436 2.2120 2.3553 2.5774 2.7191 2.8187 2.9056 2.9681 3.0411 3.1506 3.1982 3.3105 3.3385 3.7199 3.7553 6.8779 6.9067 7.9281 8.0454 8.1944 8.2616 8.7442 8.7966 9.1389 9.2031 9.3036 9.3800 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500-0.0887 0.2167 ( 11487 PWs) bands (ev): -8.4213 -8.4209 -8.0862 -8.0840 -8.0611 -8.0607 -8.0549 -8.0533 -4.4072 -4.4058 -4.3881 -4.3873 -3.7625 -3.7539 -3.7335 -3.7267 -3.7113 -3.7100 -0.4134 -0.4079 0.1130 0.1474 0.1847 0.2171 0.2795 0.3361 0.3403 0.3834 0.4278 0.5046 0.5769 0.5957 0.6206 0.7116 0.8304 0.9026 1.0406 1.1335 1.2228 1.2472 1.3208 1.4205 1.5243 1.5600 1.8788 1.9160 2.0141 2.0948 2.1664 2.2606 2.2949 2.4321 2.7074 2.8507 2.9107 2.9722 3.1458 3.1961 3.5991 3.6996 3.9595 4.0251 6.4197 6.4420 7.7118 7.8464 8.3259 8.3785 8.4545 8.4779 8.9191 8.9410 9.2650 9.3979 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500-0.0887 0.5633 ( 11514 PWs) bands (ev): -8.2789 -8.2781 -8.1698 -8.1684 -8.1096 -8.1082 -8.0682 -8.0662 -4.4089 -4.4022 -4.3919 -4.3886 -3.7630 -3.7561 -3.7301 -3.7292 -3.7113 -3.7087 -0.4251 -0.3970 0.0242 0.0762 0.1067 0.1196 0.2909 0.3032 0.3282 0.3681 0.4756 0.4969 0.5518 0.5930 0.6649 0.7757 0.8381 0.9137 1.0198 1.0398 1.1084 1.2041 1.2449 1.2970 1.4141 1.4697 1.6623 1.8257 2.1878 2.3003 2.3778 2.5100 2.6686 2.7572 2.8124 2.8631 3.0761 3.1525 3.2753 3.3116 3.4230 3.4908 3.5884 3.6558 6.7628 6.8140 7.8602 7.9175 8.0732 8.1579 8.8990 8.9516 9.1800 9.2373 9.5270 9.5919 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500-0.0887 0.9100 ( 11504 PWs) bands (ev): -8.2108 -8.2101 -8.1556 -8.1543 -8.1356 -8.1346 -8.1219 -8.1200 -4.4085 -4.4034 -4.3910 -4.3872 -3.7617 -3.7582 -3.7293 -3.7255 -3.7110 -3.7066 -0.5072 -0.4797 -0.0253 0.0016 0.0555 0.0598 0.2896 0.2963 0.3107 0.3278 0.3991 0.4482 0.5872 0.6582 0.6941 0.7868 0.9148 0.9647 1.0158 1.0570 1.1337 1.1922 1.2769 1.2948 1.3843 1.4744 1.5124 1.5908 2.3647 2.3996 2.5185 2.5745 2.7781 2.8153 2.9511 2.9930 3.1417 3.2010 3.2953 3.3737 3.4546 3.4769 3.7239 3.7673 6.4964 6.5182 7.3873 7.4595 8.2107 8.2840 8.9637 8.9879 9.2986 9.3234 9.5832 9.6403 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500-0.0887-0.4766 ( 11508 PWs) bands (ev): -8.3203 -8.3196 -8.1500 -8.1483 -8.0957 -8.0940 -8.0611 -8.0591 -4.4081 -4.4031 -4.3915 -4.3890 -3.7618 -3.7567 -3.7312 -3.7293 -3.7116 -3.7094 -0.3979 -0.3753 0.0499 0.0980 0.1353 0.1559 0.2927 0.3090 0.3396 0.3807 0.4925 0.5083 0.5340 0.5820 0.6483 0.7715 0.8350 0.8697 1.0098 1.0577 1.1179 1.2084 1.2783 1.3362 1.4279 1.4649 1.7264 1.8911 2.1256 2.2536 2.2939 2.4042 2.6093 2.6730 2.7462 2.8251 3.0659 3.1586 3.2225 3.3249 3.4122 3.4192 3.6509 3.7400 6.7876 6.8316 7.9273 8.0401 8.1233 8.1811 8.8489 8.8902 9.1116 9.1638 9.4308 9.5195 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 k = 0.2500-0.0887-0.1300 ( 11482 PWs) bands (ev): -8.4405 -8.4403 -8.0704 -8.0686 -8.0605 -8.0595 -8.0510 -8.0489 -4.4074 -4.4062 -4.3870 -4.3863 -3.7624 -3.7542 -3.7327 -3.7263 -3.7107 -3.7098 -0.4355 -0.4316 0.1280 0.1607 0.1904 0.2206 0.2765 0.3295 0.3445 0.3739 0.4207 0.4775 0.5722 0.5982 0.6376 0.7001 0.8686 0.9199 1.0119 1.1124 1.2606 1.2679 1.3684 1.4652 1.5391 1.5738 1.8751 1.8917 2.0185 2.0950 2.1796 2.2559 2.3194 2.4088 2.6197 2.7650 2.8061 2.8897 3.1899 3.2637 3.7092 3.7963 4.0443 4.1043 6.2578 6.2764 7.6010 7.7059 8.2199 8.2429 8.4724 8.5073 8.8930 8.9087 9.2349 9.3559 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500 0.1766 0.4333 ( 11518 PWs) bands (ev): -8.3333 -8.3331 -8.1050 -8.1038 -8.0969 -8.0938 -8.0912 -8.0906 -4.4089 -4.4066 -4.3904 -4.3875 -3.7631 -3.7597 -3.7335 -3.7267 -3.7115 -3.7081 -0.4622 -0.4461 0.0316 0.0675 0.1095 0.1404 0.2726 0.2970 0.3489 0.3678 0.4194 0.4537 0.5838 0.6348 0.6466 0.7786 0.9462 0.9497 1.0146 1.1090 1.2024 1.2216 1.3337 1.3746 1.4091 1.4941 1.7969 1.8782 2.1412 2.2874 2.4097 2.4260 2.5977 2.6484 2.8115 2.8302 2.9013 2.9111 3.1155 3.1855 3.5165 3.5237 3.9053 3.9435 6.5568 6.5720 7.6462 7.7353 8.0371 8.0741 8.6243 8.6339 9.0119 9.0339 9.3214 9.4101 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500 0.1766 0.7800 ( 11500 PWs) bands (ev): -8.1892 -8.1890 -8.1520 -8.1518 -8.1497 -8.1494 -8.1287 -8.1272 -4.4062 -4.4034 -4.3885 -4.3877 -3.7593 -3.7566 -3.7260 -3.7253 -3.7085 -3.7076 -0.5261 -0.5149 -0.0081 -0.0040 0.0412 0.0484 0.2969 0.3012 0.3013 0.3075 0.4430 0.4465 0.6120 0.6162 0.6465 0.6992 0.9135 0.9317 1.0225 1.0542 1.1347 1.1558 1.1846 1.2101 1.3809 1.4212 1.4298 1.4644 2.5528 2.6089 2.6562 2.6968 2.8492 2.9185 2.9770 3.0597 3.2000 3.2507 3.2578 3.2991 3.5272 3.6173 3.6808 3.6813 6.4096 6.4341 7.6474 7.6849 7.6948 7.7252 8.8001 8.8126 9.6689 9.7006 9.9385 9.9516 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500 0.1766 1.1266 ( 11520 PWs) bands (ev): -8.2577 -8.2573 -8.1326 -8.1310 -8.1293 -8.1282 -8.1040 -8.1026 -4.4084 -4.4030 -4.3900 -4.3881 -3.7612 -3.7577 -3.7290 -3.7262 -3.7103 -3.7078 -0.4869 -0.4630 0.0078 0.0287 0.0663 0.0906 0.2885 0.3003 0.3192 0.3313 0.4445 0.4581 0.5895 0.6005 0.6384 0.7668 0.9119 0.9419 0.9871 1.0806 1.1390 1.1848 1.2498 1.2513 1.3951 1.4577 1.5306 1.6440 2.3403 2.4535 2.5850 2.6085 2.7556 2.7979 2.9086 2.9870 3.0588 3.0897 3.3054 3.3251 3.3960 3.4704 3.7736 3.7958 6.5160 6.5624 7.6365 7.7270 7.9100 7.9708 8.8333 8.8664 9.3123 9.3164 9.6538 9.7208 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500 0.1766-0.2600 ( 11486 PWs) bands (ev): -8.3966 -8.3966 -8.1075 -8.1067 -8.0627 -8.0600 -8.0587 -8.0583 -4.4110 -4.4099 -4.3880 -4.3858 -3.7681 -3.7593 -3.7345 -3.7266 -3.7107 -3.7079 -0.4954 -0.4918 0.0546 0.0747 0.1701 0.1742 0.2539 0.2829 0.3519 0.3613 0.4291 0.4603 0.5909 0.6233 0.6494 0.7429 0.9767 1.0019 1.1228 1.1409 1.2799 1.2819 1.4094 1.5076 1.5590 1.5903 1.9652 1.9953 2.1514 2.1679 2.2055 2.2439 2.4509 2.4673 2.6634 2.7415 2.8773 2.8951 3.0098 3.0601 3.6114 3.6611 3.9884 4.0250 6.4240 6.4428 7.6172 7.6896 8.0762 8.0767 8.3500 8.3585 8.5184 8.5192 8.9149 8.9833 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500 0.1766 0.0867 ( 11480 PWs) bands (ev): -8.4325 -8.4325 -8.1134 -8.1131 -8.0402 -8.0392 -8.0367 -8.0365 -4.4129 -4.4119 -4.3851 -4.3844 -3.7683 -3.7640 -3.7308 -3.7276 -3.7087 -3.7076 -0.5433 -0.5429 0.0739 0.0795 0.1921 0.1986 0.2489 0.2653 0.3292 0.3309 0.4465 0.4598 0.5989 0.6092 0.6661 0.7007 1.0079 1.0175 1.1493 1.1588 1.3320 1.3339 1.5600 1.6025 1.6829 1.6871 2.0277 2.0302 2.0794 2.0957 2.2349 2.2744 2.3405 2.3858 2.5267 2.5569 2.7187 2.7313 3.2185 3.2549 3.7146 3.7650 3.9984 4.0216 6.2527 6.2657 7.5413 7.5803 8.0303 8.0476 8.2002 8.2190 8.3168 8.3226 8.5153 8.5562 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500-0.6192-0.2167 ( 11519 PWs) bands (ev): -8.2384 -8.2375 -8.1850 -8.1839 -8.1216 -8.1205 -8.0805 -8.0784 -4.4092 -4.4022 -4.3918 -4.3880 -3.7635 -3.7560 -3.7298 -3.7277 -3.7111 -3.7078 -0.4594 -0.4292 0.0005 0.0474 0.0813 0.0898 0.2874 0.3043 0.3190 0.3488 0.4437 0.4726 0.5756 0.6239 0.6763 0.7777 0.8516 0.9619 1.0214 1.0527 1.1004 1.1958 1.2357 1.2816 1.4044 1.4711 1.5954 1.7401 2.2466 2.3269 2.4671 2.5907 2.7167 2.7926 2.9034 2.9635 3.0224 3.1964 3.2385 3.3774 3.4128 3.5189 3.5934 3.6607 6.6735 6.7201 7.6583 7.7459 8.1076 8.2091 8.9384 8.9953 9.2201 9.2823 9.6031 9.6617 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500-0.6192 0.1300 ( 11507 PWs) bands (ev): -8.2510 -8.2500 -8.1625 -8.1613 -8.1227 -8.1216 -8.0875 -8.0854 -4.4084 -4.4016 -4.3905 -4.3880 -3.7619 -3.7551 -3.7283 -3.7273 -3.7099 -3.7078 -0.4765 -0.4514 -0.0017 0.0433 0.0799 0.0877 0.2914 0.3029 0.3141 0.3365 0.4453 0.4728 0.5671 0.6198 0.6476 0.7861 0.8485 0.9475 0.9685 1.0505 1.0976 1.1540 1.2155 1.2706 1.3808 1.4361 1.5665 1.7215 2.2727 2.3483 2.5560 2.6607 2.7644 2.8287 2.9517 3.0009 3.0603 3.1914 3.2368 3.3947 3.4380 3.5632 3.6489 3.6958 6.5728 6.6216 7.6081 7.6773 8.0080 8.0940 8.8393 8.8879 9.3930 9.4795 9.6898 9.7505 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500-0.6192 0.4766 ( 11500 PWs) bands (ev): -8.2761 -8.2753 -8.1622 -8.1616 -8.1409 -8.1396 -8.0511 -8.0493 -4.4113 -4.4084 -4.3934 -4.3872 -3.7696 -3.7592 -3.7365 -3.7287 -3.7129 -3.7075 -0.4503 -0.4366 0.0080 0.0329 0.1014 0.1425 0.2316 0.2905 0.3730 0.4017 0.4359 0.4699 0.5966 0.6380 0.6944 0.7472 0.9337 1.0014 1.0910 1.1459 1.1898 1.2986 1.3716 1.4223 1.5978 1.6554 1.8171 1.8966 2.0737 2.1223 2.2940 2.4086 2.5673 2.6854 2.7095 2.8420 2.9423 3.0119 3.0858 3.1494 3.2405 3.3433 3.7560 3.8005 6.8593 6.8960 7.8607 7.9775 8.1430 8.2071 8.4219 8.4498 8.8747 8.9633 9.2442 9.3015 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500-0.6192-0.9100 ( 11503 PWs) bands (ev): -8.3438 -8.3434 -8.1760 -8.1756 -8.0616 -8.0602 -8.0478 -8.0467 -4.4157 -4.4139 -4.3887 -4.3849 -3.7747 -3.7648 -3.7359 -3.7273 -3.7110 -3.7062 -0.5559 -0.5549 -0.0000 0.0071 0.1510 0.1686 0.2253 0.2402 0.3287 0.3381 0.4477 0.4705 0.6136 0.6343 0.6627 0.7331 1.0072 1.0225 1.2334 1.2490 1.3798 1.4226 1.5047 1.5489 1.6596 1.7266 2.0277 2.0507 2.1440 2.1870 2.2513 2.2625 2.4873 2.5388 2.6463 2.6713 2.8406 2.8838 3.0509 3.1118 3.4661 3.5100 3.7604 3.8103 6.5920 6.6245 7.7695 7.8268 7.8851 7.8977 8.0638 8.0795 8.3163 8.3618 8.5101 8.5302 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500-0.6192-0.5633 ( 11486 PWs) bands (ev): -8.3010 -8.3003 -8.1574 -8.1569 -8.1286 -8.1274 -8.0436 -8.0419 -4.4127 -4.4103 -4.3924 -4.3864 -3.7722 -3.7596 -3.7376 -3.7285 -3.7127 -3.7072 -0.4760 -0.4701 0.0034 0.0208 0.1257 0.1611 0.2132 0.2770 0.3807 0.4025 0.4213 0.4720 0.5934 0.6326 0.6884 0.7446 0.9903 1.0090 1.1316 1.1696 1.2082 1.3668 1.4197 1.4871 1.6153 1.6840 1.9215 2.0005 2.0490 2.1003 2.2410 2.3825 2.5180 2.6220 2.7015 2.7670 2.9273 2.9722 3.0086 3.1587 3.2444 3.3350 3.7829 3.8361 6.8157 6.8566 7.8883 8.0048 8.0600 8.1168 8.2403 8.2576 8.6936 8.7678 9.0098 9.0691 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500-0.3539-0.0000 ( 11514 PWs) bands (ev): -8.3796 -8.3789 -8.0969 -8.0942 -8.0933 -8.0925 -8.0535 -8.0516 -4.4061 -4.4021 -4.3898 -4.3878 -3.7562 -3.7560 -3.7304 -3.7287 -3.7101 -3.7093 -0.4084 -0.3962 0.1033 0.1526 0.1591 0.1896 0.2843 0.3069 0.3424 0.3897 0.4602 0.4841 0.5350 0.5834 0.6122 0.7508 0.8199 0.8567 0.8824 1.0563 1.1683 1.1772 1.2742 1.3053 1.3596 1.4381 1.6618 1.8353 2.1544 2.3285 2.4502 2.4566 2.5816 2.6020 2.8350 2.9007 2.9541 3.1270 3.1628 3.1959 3.4133 3.4877 3.9659 3.9794 6.5400 6.5837 7.6950 7.7713 8.2490 8.2953 8.6520 8.7340 9.1326 9.1556 9.4904 9.5166 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500-0.3539 0.3466 ( 11507 PWs) bands (ev): -8.3111 -8.3105 -8.1490 -8.1464 -8.1265 -8.1256 -8.0427 -8.0406 -4.4072 -4.4043 -4.3941 -4.3888 -3.7615 -3.7584 -3.7321 -3.7312 -3.7137 -3.7089 -0.3627 -0.3383 0.0677 0.1050 0.1062 0.1877 0.2392 0.3224 0.3408 0.3995 0.4986 0.5596 0.5807 0.5894 0.6873 0.7437 0.7753 0.8978 1.0114 1.0677 1.1832 1.2220 1.2652 1.3925 1.4627 1.5197 1.7753 1.9446 2.0542 2.1297 2.2034 2.2832 2.4786 2.5072 2.8013 2.8493 3.1034 3.1877 3.2155 3.2644 3.3890 3.5262 3.5616 3.5720 6.9601 6.9917 8.0786 8.1830 8.2181 8.2974 8.7226 8.8011 9.1030 9.1344 9.5471 9.5925 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500-0.3539 0.6933 ( 11507 PWs) bands (ev): -8.2301 -8.2278 -8.1867 -8.1855 -8.1572 -8.1560 -8.0573 -8.0555 -4.4116 -4.4083 -4.3941 -4.3869 -3.7696 -3.7601 -3.7364 -3.7283 -3.7135 -3.7066 -0.4711 -0.4520 -0.0044 0.0214 0.0655 0.1127 0.2346 0.2831 0.3697 0.3927 0.4258 0.4311 0.6198 0.6547 0.7110 0.7588 0.9842 1.0353 1.1173 1.1224 1.2206 1.3020 1.3674 1.4118 1.5515 1.6167 1.7378 1.8580 2.1332 2.2171 2.3598 2.4603 2.5449 2.6188 2.7168 2.8842 2.9831 3.0457 3.0935 3.1338 3.3751 3.4249 3.6599 3.7119 6.8417 6.8831 7.7585 7.8712 8.2131 8.2687 8.4257 8.5095 8.7643 8.8293 9.3964 9.4134 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.5000 0.1773-0.4333 ( 11474 PWs) bands (ev): -8.2567 -8.2567 -8.2250 -8.2250 -8.0769 -8.0769 -8.0692 -8.0692 -4.4073 -4.4073 -4.3912 -4.3912 -3.7620 -3.7620 -3.7315 -3.7315 -3.7114 -3.7114 -0.3605 -0.3605 0.0555 0.0555 0.1497 0.1497 0.3123 0.3123 0.3768 0.3768 0.5100 0.5100 0.5864 0.5864 0.6901 0.6901 0.8543 0.8543 0.9998 0.9998 1.2182 1.2182 1.3525 1.3525 1.6369 1.6369 1.8795 1.8795 2.0305 2.0305 2.1866 2.1866 2.6926 2.6926 2.9319 2.9319 2.9788 2.9788 3.0496 3.0496 3.4488 3.4488 3.5679 3.5679 7.0686 7.0686 8.1031 8.1031 8.3783 8.3783 8.7600 8.7600 9.2992 9.2992 9.4139 9.4139 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.5000 0.1773-0.0867 ( 11506 PWs) bands (ev): -8.3292 -8.3290 -8.1193 -8.1180 -8.0980 -8.0967 -8.0800 -8.0782 -4.4091 -4.4063 -4.3907 -4.3877 -3.7638 -3.7589 -3.7335 -3.7270 -3.7115 -3.7084 -0.4538 -0.4371 0.0307 0.0682 0.1148 0.1413 0.2712 0.3024 0.3527 0.3680 0.4237 0.4638 0.5805 0.6284 0.6511 0.7711 0.9108 0.9580 1.0320 1.1079 1.1840 1.2322 1.3305 1.3645 1.4350 1.5040 1.7984 1.8827 2.1256 2.2441 2.3824 2.4612 2.5822 2.6527 2.8068 2.8257 2.9157 2.9516 3.1163 3.1864 3.4618 3.5197 3.8707 3.9204 6.6020 6.6233 7.6878 7.7884 8.0515 8.0984 8.6484 8.6655 9.0220 9.0492 9.3094 9.4015 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.5000 0.1773 0.2600 ( 11503 PWs) bands (ev): -8.2985 -8.2979 -8.1749 -8.1736 -8.0883 -8.0868 -8.0673 -8.0655 -4.4093 -4.4057 -4.3917 -4.3892 -3.7649 -3.7585 -3.7333 -3.7291 -3.7116 -3.7100 -0.4011 -0.3860 0.0350 0.0695 0.1323 0.1524 0.2793 0.3231 0.3561 0.3827 0.4653 0.5265 0.5658 0.5966 0.6522 0.7420 0.8403 0.9165 1.0175 1.0873 1.1675 1.2423 1.3181 1.3696 1.5363 1.5937 1.8126 1.9078 2.0465 2.1436 2.2120 2.3553 2.5774 2.7191 2.8187 2.9056 2.9681 3.0411 3.1506 3.1982 3.3105 3.3385 3.7199 3.7553 6.8779 6.9067 7.9281 8.0454 8.1944 8.2616 8.7442 8.7966 9.1389 9.2031 9.3037 9.3801 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.5000 0.4426-0.2167 ( 11519 PWs) bands (ev): -8.2384 -8.2375 -8.1850 -8.1839 -8.1216 -8.1205 -8.0805 -8.0784 -4.4092 -4.4022 -4.3918 -4.3880 -3.7635 -3.7560 -3.7298 -3.7277 -3.7111 -3.7078 -0.4594 -0.4292 0.0005 0.0474 0.0813 0.0898 0.2874 0.3043 0.3190 0.3488 0.4437 0.4726 0.5756 0.6239 0.6763 0.7777 0.8516 0.9619 1.0214 1.0527 1.1004 1.1958 1.2357 1.2816 1.4044 1.4711 1.5954 1.7401 2.2466 2.3269 2.4671 2.5907 2.7167 2.7926 2.9034 2.9635 3.0224 3.1964 3.2385 3.3774 3.4128 3.5189 3.5934 3.6607 6.6735 6.7201 7.6583 7.7459 8.1076 8.2091 8.9384 8.9953 9.2201 9.2823 9.6031 9.6616 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.5000 0.4426 0.1300 ( 11507 PWs) bands (ev): -8.2510 -8.2500 -8.1625 -8.1613 -8.1227 -8.1216 -8.0875 -8.0854 -4.4084 -4.4016 -4.3905 -4.3880 -3.7619 -3.7551 -3.7283 -3.7273 -3.7099 -3.7078 -0.4765 -0.4514 -0.0017 0.0433 0.0799 0.0877 0.2914 0.3029 0.3141 0.3365 0.4453 0.4728 0.5671 0.6198 0.6476 0.7861 0.8485 0.9475 0.9685 1.0505 1.0976 1.1540 1.2155 1.2706 1.3808 1.4361 1.5665 1.7215 2.2727 2.3483 2.5560 2.6607 2.7644 2.8287 2.9517 3.0009 3.0603 3.1914 3.2368 3.3947 3.4380 3.5632 3.6489 3.6958 6.5728 6.6216 7.6081 7.6773 8.0080 8.0940 8.8393 8.8879 9.3930 9.4795 9.6898 9.7505 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.5000 0.4426 0.4766 ( 11500 PWs) bands (ev): -8.2761 -8.2753 -8.1622 -8.1616 -8.1409 -8.1396 -8.0511 -8.0493 -4.4113 -4.4084 -4.3934 -4.3872 -3.7696 -3.7592 -3.7365 -3.7287 -3.7129 -3.7075 -0.4503 -0.4366 0.0080 0.0329 0.1014 0.1425 0.2316 0.2905 0.3730 0.4017 0.4359 0.4699 0.5966 0.6380 0.6944 0.7472 0.9337 1.0014 1.0910 1.1459 1.1898 1.2986 1.3716 1.4223 1.5978 1.6554 1.8171 1.8966 2.0737 2.1223 2.2940 2.4086 2.5673 2.6854 2.7095 2.8420 2.9423 3.0119 3.0858 3.1494 3.2405 3.3433 3.7560 3.8005 6.8593 6.8960 7.8607 7.9775 8.1430 8.2071 8.4219 8.4498 8.8747 8.9633 9.2442 9.3015 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.5000 0.4426-0.9100 ( 11503 PWs) bands (ev): -8.3438 -8.3434 -8.1760 -8.1756 -8.0616 -8.0602 -8.0478 -8.0467 -4.4157 -4.4139 -4.3887 -4.3849 -3.7747 -3.7648 -3.7359 -3.7273 -3.7110 -3.7062 -0.5559 -0.5549 -0.0000 0.0071 0.1510 0.1686 0.2253 0.2402 0.3287 0.3381 0.4477 0.4705 0.6136 0.6343 0.6627 0.7331 1.0072 1.0225 1.2334 1.2490 1.3798 1.4226 1.5047 1.5489 1.6596 1.7266 2.0277 2.0507 2.1440 2.1870 2.2513 2.2625 2.4873 2.5388 2.6463 2.6713 2.8406 2.8838 3.0509 3.1118 3.4661 3.5100 3.7604 3.8103 6.5920 6.6245 7.7695 7.8268 7.8851 7.8977 8.0638 8.0795 8.3163 8.3618 8.5100 8.5302 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.5000 0.4426-0.5633 ( 11486 PWs) bands (ev): -8.3010 -8.3003 -8.1574 -8.1569 -8.1286 -8.1274 -8.0436 -8.0419 -4.4127 -4.4103 -4.3924 -4.3864 -3.7722 -3.7596 -3.7376 -3.7285 -3.7127 -3.7072 -0.4760 -0.4701 0.0034 0.0208 0.1257 0.1611 0.2132 0.2770 0.3807 0.4025 0.4213 0.4720 0.5934 0.6326 0.6884 0.7446 0.9903 1.0090 1.1316 1.1696 1.2082 1.3668 1.4197 1.4871 1.6153 1.6840 1.9215 2.0005 2.0490 2.1003 2.2410 2.3825 2.5180 2.6220 2.7015 2.7670 2.9273 2.9722 3.0086 3.1587 3.2444 3.3350 3.7829 3.8361 6.8157 6.8566 7.8883 8.0048 8.0600 8.1168 8.2403 8.2576 8.6936 8.7678 9.0098 9.0692 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.5000-0.3532-0.8666 ( 11524 PWs) bands (ev): -8.1723 -8.1723 -8.1552 -8.1552 -8.1504 -8.1504 -8.1401 -8.1401 -4.4047 -4.4047 -4.3879 -4.3879 -3.7577 -3.7577 -3.7260 -3.7260 -3.7072 -3.7072 -0.5295 -0.5295 -0.0403 -0.0403 0.0574 0.0574 0.3026 0.3026 0.3055 0.3055 0.4015 0.4015 0.6205 0.6205 0.7594 0.7594 0.8198 0.8198 1.0615 1.0615 1.0999 1.0999 1.3063 1.3063 1.3931 1.3931 1.5795 1.5795 2.2811 2.2811 2.4975 2.4975 2.9874 2.9874 3.0213 3.0213 3.2718 3.2718 3.5106 3.5106 3.5647 3.5647 3.7611 3.7611 6.3270 6.3270 7.1177 7.1177 8.3513 8.3513 8.8202 8.8202 9.8161 9.8161 9.9436 9.9436 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.5000-0.3532-0.5200 ( 11492 PWs) bands (ev): -8.2185 -8.2158 -8.1809 -8.1793 -8.1169 -8.1137 -8.1129 -8.1128 -4.4105 -4.4067 -4.3930 -4.3869 -3.7644 -3.7627 -3.7339 -3.7258 -3.7133 -3.7059 -0.5011 -0.4747 -0.0076 -0.0045 0.0311 0.0740 0.2651 0.2802 0.3446 0.3496 0.4027 0.4150 0.6340 0.6667 0.7224 0.7875 1.0285 1.0331 1.0652 1.0806 1.2092 1.2717 1.3222 1.3603 1.4575 1.5250 1.6764 1.7376 2.1947 2.3503 2.3823 2.5124 2.5505 2.6698 2.8987 2.9430 3.0231 3.1717 3.2187 3.2820 3.4236 3.4749 3.6687 3.6995 6.6611 6.6763 7.4562 7.5357 8.3955 8.4795 8.7174 8.7559 8.9572 8.9886 9.2691 9.2740 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.5000-0.3532-0.1733 ( 11490 PWs) bands (ev): -8.2951 -8.2941 -8.2402 -8.2398 -8.0499 -8.0482 -8.0458 -8.0453 -4.4182 -4.4164 -4.3881 -4.3846 -3.7774 -3.7688 -3.7356 -3.7280 -3.7105 -3.7057 -0.5933 -0.5915 -0.0219 -0.0197 0.1537 0.1729 0.2138 0.2143 0.3097 0.3184 0.4616 0.4775 0.6227 0.6378 0.6634 0.7186 1.0064 1.0156 1.2613 1.2701 1.4900 1.5163 1.6218 1.6501 1.7355 1.7803 1.8933 2.0406 2.1233 2.2765 2.3043 2.3054 2.5273 2.5306 2.6470 2.6771 2.8300 2.8900 3.0361 3.2069 3.4136 3.5036 3.6033 3.6086 6.6292 6.6589 7.8127 7.8159 7.8755 7.8904 7.9111 7.9516 7.9707 8.0218 8.6214 8.6600 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 0.0000 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 5.3563 ev ! total energy = -361.13184453 Ry Harris-Foulkes estimate = -361.13184444 Ry estimated scf accuracy < 4.1E-09 Ry The total energy is the sum of the following terms: one-electron contribution = -143.26665509 Ry hartree contribution = 109.35947302 Ry xc contribution = -85.67930407 Ry ewald contribution = -241.54535839 Ry smearing contrib. (-TS) = -0.00000000 Ry convergence has been achieved in 11 iterations Writing output data file CdxAgI2x2.save init_run : 20.37s CPU 28.57s WALL ( 1 calls) electrons : 554.67s CPU 561.37s WALL ( 1 calls) Called by init_run: wfcinit : 13.69s CPU 14.86s WALL ( 1 calls) potinit : 0.92s CPU 2.50s WALL ( 1 calls) Called by electrons: c_bands : 405.93s CPU 408.96s WALL ( 12 calls) sum_band : 135.13s CPU 136.56s WALL ( 12 calls) v_of_rho : 1.20s CPU 1.83s WALL ( 12 calls) v_h : 0.10s CPU 0.13s WALL ( 12 calls) v_xc : 1.09s CPU 1.45s WALL ( 12 calls) newd : 12.61s CPU 12.94s WALL ( 12 calls) mix_rho : 0.89s CPU 1.98s WALL ( 12 calls) Called by c_bands: init_us_2 : 0.68s CPU 0.90s WALL ( 1000 calls) cegterg : 394.23s CPU 397.17s WALL ( 480 calls) Called by sum_band: sum_band:bec : 1.95s CPU 2.08s WALL ( 480 calls) addusdens : 6.93s CPU 7.05s WALL ( 12 calls) Called by *egterg: h_psi : 289.50s CPU 292.75s WALL ( 1907 calls) s_psi : 13.51s CPU 13.56s WALL ( 1907 calls) g_psi : 0.40s CPU 0.39s WALL ( 1387 calls) cdiaghg : 52.49s CPU 52.19s WALL ( 1827 calls) cegterg:over : 20.94s CPU 20.61s WALL ( 1387 calls) cegterg:upda : 6.95s CPU 7.36s WALL ( 1387 calls) cegterg:last : 3.70s CPU 3.85s WALL ( 480 calls) Called by h_psi: h_psi:vloc : 257.76s CPU 259.90s WALL ( 1907 calls) h_psi:vnl : 31.22s CPU 32.19s WALL ( 1907 calls) add_vuspsi : 12.21s CPU 12.87s WALL ( 1907 calls) General routines calbec : 26.13s CPU 26.33s WALL ( 2387 calls) fft : 3.15s CPU 3.83s WALL ( 366 calls) ffts : 0.13s CPU 0.32s WALL ( 96 calls) fftw : 230.99s CPU 231.92s WALL ( 433936 calls) interpolate : 0.93s CPU 1.15s WALL ( 96 calls) Parallel routines fft_scatter : 122.60s CPU 122.67s WALL ( 434398 calls) PWSCF : 9m52.60s CPU 10m39.12s WALL This run was terminated on: 1:53:44 10Jun2016 =------------------------------------------------------------------------------= JOB DONE. =------------------------------------------------------------------------------=