Program PWSCF v.5.3.0 (svn rev. 11974) starts on 24Dec2016 at 19:44:19 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 Cu.rel-pbe-dn-rrkjus_psl.1.0.0.UPF: wavefunction(s) 3D 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 31 24 7 1131 768 121 Max 32 25 8 1138 781 125 Sum 1149 891 259 40837 27917 4443 bravais-lattice index = 14 lattice parameter (alat) = 6.6840 a.u. unit-cell volume = 661.8430 (a.u.)^3 number of atoms/cell = 6 number of atomic types = 2 number of electrons = 42.00 number of Kohn-Sham states= 50 kinetic-energy cutoff = 46.0000 Ry charge density cutoff = 237.0000 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)= 6.683961 celldm(2)= 1.353972 celldm(3)= 1.636980 celldm(4)= 0.000000 celldm(5)= 0.000000 celldm(6)= 0.000000 crystal axes: (cart. coord. in units of alat) a(1) = ( 1.000000 0.000000 0.000000 ) a(2) = ( 0.000000 1.353972 0.000000 ) a(3) = ( 0.000000 0.000000 1.636980 ) reciprocal axes: (cart. coord. in units 2 pi/alat) b(1) = ( 1.000000 -0.000000 -0.000000 ) b(2) = ( 0.000000 0.738568 -0.000000 ) b(3) = ( 0.000000 0.000000 0.610881 ) PseudoPot. # 1 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. # 2 for Cu read from file: /users/gautes/Pseudo/Cu.rel-pbe-dn-rrkjus_psl.1.0.0.UPF MD5 check sum: bfb9b73be46f5385f72b338ff57911ad 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 1199 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 As 5.00 74.92160 As( 1.00) Cu 11.00 63.54600 Cu( 1.00) 4 Sym. Ops., with inversion, found (note: 4 additional sym.ops. were found but ignored their fractional translations are incommensurate with FFT grid) s frac. trans. isym = 1 identity cryst. s( 1) = ( 1 0 0 ) ( 0 1 0 ) ( 0 0 1 ) cart. s( 1) = ( 1.0000000 0.0000000 0.0000000 ) ( 0.0000000 1.0000000 -0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) isym = 2 180 deg rotation - cart. axis [1,0,0] cryst. s( 2) = ( 1 0 0 ) ( 0 -1 0 ) ( 0 0 -1 ) cart. s( 2) = ( 1.0000000 -0.0000000 -0.0000000 ) ( 0.0000000 -1.0000000 0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) isym = 3 inversion cryst. s( 3) = ( -1 0 0 ) ( 0 -1 0 ) ( 0 0 -1 ) cart. s( 3) = ( -1.0000000 0.0000000 0.0000000 ) ( 0.0000000 -1.0000000 0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) isym = 4 inv. 180 deg rotation - cart. axis [1,0,0] cryst. s( 4) = ( -1 0 0 ) ( 0 1 0 ) ( 0 0 1 ) cart. s( 4) = ( -1.0000000 0.0000000 0.0000000 ) ( 0.0000000 1.0000000 -0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) double point group C_2h (2/m) there are 8 classes and 4 irreducible representations the character table: E -E C2 -C2 i -i s_h -s_h G_3+ 1.00 -1.00 0.00 0.00 1.00 -1.00 0.00 0.00 G_4+ 1.00 -1.00 0.00 0.00 1.00 -1.00 0.00 0.00 G_3- 1.00 -1.00 0.00 0.00 -1.00 1.00 0.00 0.00 G_4- 1.00 -1.00 0.00 0.00 -1.00 1.00 0.00 0.00 imaginary part E -E C2 -C2 i -i s_h -s_h G_3+ 0.00 0.00 1.00 -1.00 0.00 0.00 1.00 -1.00 G_4+ 0.00 0.00 -1.00 1.00 0.00 0.00 -1.00 1.00 G_3- 0.00 0.00 1.00 -1.00 0.00 0.00 -1.00 1.00 G_4- 0.00 0.00 -1.00 1.00 0.00 0.00 1.00 -1.00 the symmetry operations in each class and the name of the first element: E 1 identity -E -1 identity E C2 2 180 deg rotation - cart. axis [1,0,0] -C2 -2 180 deg rotation - cart. axis [1,0,0] E i 3 inversion -i -3 inversion E s_h 4 inv. 180 deg rotation - cart. axis [1,0,0] -s_h -4 inv. 180 deg rotation - cart. axis [1,0,0] E Cartesian axes number of k points= 44 Fermi-Dirac smearing, width (Ry)= 0.0010 cart. coord. in units 2pi/alat k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0071429 k( 2) = ( 0.0000000 0.0000000 0.1527202), wk = 0.0142857 k( 3) = ( 0.0000000 0.0000000 -0.3054404), wk = 0.0071429 k( 4) = ( 0.0000000 0.1477135 -0.0000000), wk = 0.0142857 k( 5) = ( 0.0000000 0.1477135 0.1527202), wk = 0.0142857 k( 6) = ( 0.0000000 0.1477135 -0.3054404), wk = 0.0142857 k( 7) = ( 0.0000000 0.2954270 -0.0000000), wk = 0.0142857 k( 8) = ( 0.0000000 0.2954270 0.1527202), wk = 0.0142857 k( 9) = ( 0.0000000 0.2954270 -0.3054404), wk = 0.0142857 k( 10) = ( 0.1428571 -0.0000000 -0.0000000), wk = 0.0142857 k( 11) = ( 0.1428571 -0.0000000 0.1527202), wk = 0.0285714 k( 12) = ( 0.1428571 -0.0000000 -0.3054404), wk = 0.0142857 k( 13) = ( 0.1428571 0.1477135 -0.0000000), wk = 0.0285714 k( 14) = ( 0.1428571 0.1477135 0.1527202), wk = 0.0285714 k( 15) = ( 0.1428571 0.1477135 -0.3054404), wk = 0.0285714 k( 16) = ( 0.1428571 0.2954270 -0.0000000), wk = 0.0285714 k( 17) = ( 0.1428571 0.2954270 0.1527202), wk = 0.0285714 k( 18) = ( 0.1428571 0.2954270 -0.3054404), wk = 0.0285714 k( 19) = ( 0.2857143 -0.0000000 -0.0000000), wk = 0.0142857 k( 20) = ( 0.2857143 -0.0000000 0.1527202), wk = 0.0285714 k( 21) = ( 0.2857143 -0.0000000 -0.3054404), wk = 0.0142857 k( 22) = ( 0.2857143 0.1477135 -0.0000000), wk = 0.0285714 k( 23) = ( 0.2857143 0.1477135 0.1527202), wk = 0.0285714 k( 24) = ( 0.2857143 0.1477135 -0.3054404), wk = 0.0285714 k( 25) = ( 0.2857143 0.2954270 -0.0000000), wk = 0.0285714 k( 26) = ( 0.2857143 0.2954270 0.1527202), wk = 0.0285714 k( 27) = ( 0.2857143 0.2954270 -0.3054404), wk = 0.0285714 k( 28) = ( 0.4285714 -0.0000000 -0.0000000), wk = 0.0142857 k( 29) = ( 0.4285714 -0.0000000 0.1527202), wk = 0.0285714 k( 30) = ( 0.4285714 -0.0000000 -0.3054404), wk = 0.0142857 k( 31) = ( 0.4285714 0.1477135 -0.0000000), wk = 0.0285714 k( 32) = ( 0.4285714 0.1477135 0.1527202), wk = 0.0285714 k( 33) = ( 0.4285714 0.1477135 -0.3054404), wk = 0.0285714 k( 34) = ( 0.4285714 0.2954270 -0.0000000), wk = 0.0285714 k( 35) = ( 0.4285714 0.2954270 0.1527202), wk = 0.0285714 k( 36) = ( 0.4285714 0.2954270 -0.3054404), wk = 0.0285714 k( 37) = ( 0.0000000 0.1477135 -0.1527202), wk = 0.0142857 k( 38) = ( 0.0000000 0.2954270 -0.1527202), wk = 0.0142857 k( 39) = ( -0.1428571 0.1477135 -0.1527202), wk = 0.0285714 k( 40) = ( -0.1428571 0.2954270 -0.1527202), wk = 0.0285714 k( 41) = ( -0.2857143 0.1477135 -0.1527202), wk = 0.0285714 k( 42) = ( -0.2857143 0.2954270 -0.1527202), wk = 0.0285714 k( 43) = ( -0.4285714 0.1477135 -0.1527202), wk = 0.0285714 k( 44) = ( -0.4285714 0.2954270 -0.1527202), wk = 0.0285714 cryst. coord. k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0071429 k( 2) = ( 0.0000000 0.0000000 0.2500000), wk = 0.0142857 k( 3) = ( 0.0000000 0.0000000 -0.5000000), wk = 0.0071429 k( 4) = ( 0.0000000 0.2000000 0.0000000), wk = 0.0142857 k( 5) = ( 0.0000000 0.2000000 0.2500000), wk = 0.0142857 k( 6) = ( 0.0000000 0.2000000 -0.5000000), wk = 0.0142857 k( 7) = ( 0.0000000 0.4000000 0.0000000), wk = 0.0142857 k( 8) = ( 0.0000000 0.4000000 0.2500000), wk = 0.0142857 k( 9) = ( 0.0000000 0.4000000 -0.5000000), wk = 0.0142857 k( 10) = ( 0.1428571 0.0000000 -0.0000000), wk = 0.0142857 k( 11) = ( 0.1428571 0.0000000 0.2500000), wk = 0.0285714 k( 12) = ( 0.1428571 0.0000000 -0.5000000), wk = 0.0142857 k( 13) = ( 0.1428571 0.2000000 0.0000000), wk = 0.0285714 k( 14) = ( 0.1428571 0.2000000 0.2500000), wk = 0.0285714 k( 15) = ( 0.1428571 0.2000000 -0.5000000), wk = 0.0285714 k( 16) = ( 0.1428571 0.4000000 0.0000000), wk = 0.0285714 k( 17) = ( 0.1428571 0.4000000 0.2500000), wk = 0.0285714 k( 18) = ( 0.1428571 0.4000000 -0.5000000), wk = 0.0285714 k( 19) = ( 0.2857143 0.0000000 -0.0000000), wk = 0.0142857 k( 20) = ( 0.2857143 0.0000000 0.2500000), wk = 0.0285714 k( 21) = ( 0.2857143 0.0000000 -0.5000000), wk = 0.0142857 k( 22) = ( 0.2857143 0.2000000 0.0000000), wk = 0.0285714 k( 23) = ( 0.2857143 0.2000000 0.2500000), wk = 0.0285714 k( 24) = ( 0.2857143 0.2000000 -0.5000000), wk = 0.0285714 k( 25) = ( 0.2857143 0.4000000 0.0000000), wk = 0.0285714 k( 26) = ( 0.2857143 0.4000000 0.2500000), wk = 0.0285714 k( 27) = ( 0.2857143 0.4000000 -0.5000000), wk = 0.0285714 k( 28) = ( 0.4285714 0.0000000 0.0000000), wk = 0.0142857 k( 29) = ( 0.4285714 0.0000000 0.2500000), wk = 0.0285714 k( 30) = ( 0.4285714 0.0000000 -0.5000000), wk = 0.0142857 k( 31) = ( 0.4285714 0.2000000 0.0000000), wk = 0.0285714 k( 32) = ( 0.4285714 0.2000000 0.2500000), wk = 0.0285714 k( 33) = ( 0.4285714 0.2000000 -0.5000000), wk = 0.0285714 k( 34) = ( 0.4285714 0.4000000 0.0000000), wk = 0.0285714 k( 35) = ( 0.4285714 0.4000000 0.2500000), wk = 0.0285714 k( 36) = ( 0.4285714 0.4000000 -0.5000000), wk = 0.0285714 k( 37) = ( 0.0000000 0.2000000 -0.2500000), wk = 0.0142857 k( 38) = ( 0.0000000 0.4000000 -0.2500000), wk = 0.0142857 k( 39) = ( -0.1428571 0.2000000 -0.2500000), wk = 0.0285714 k( 40) = ( -0.1428571 0.4000000 -0.2500000), wk = 0.0285714 k( 41) = ( -0.2857143 0.2000000 -0.2500000), wk = 0.0285714 k( 42) = ( -0.2857143 0.4000000 -0.2500000), wk = 0.0285714 k( 43) = ( -0.4285714 0.2000000 -0.2500000), wk = 0.0285714 k( 44) = ( -0.4285714 0.4000000 -0.2500000), wk = 0.0285714 Dense grid: 40837 G-vectors FFT dimensions: ( 36, 45, 54) Smooth grid: 27917 G-vectors FFT dimensions: ( 30, 40, 48) Largest allocated arrays est. size (Mb) dimensions Kohn-Sham Wavefunctions 0.16 Mb ( 204, 50) NL pseudopotentials 0.19 Mb ( 102, 124) Each V/rho on FFT grid 0.05 Mb ( 3240) Each G-vector array 0.01 Mb ( 1134) G-vector shells 0.00 Mb ( 583) Largest temporary arrays est. size (Mb) dimensions Auxiliary wavefunctions 0.62 Mb ( 204, 200) Each subspace H/S matrix 0.04 Mb ( 50, 50) Each matrix 0.19 Mb ( 124, 2, 50) Arrays for rho mixing 0.40 Mb ( 3240, 8) Initial potential from superposition of free atoms starting charge 41.99863, renormalised to 42.00000 Starting wfc are 68 randomized atomic wfcs total cpu time spent up to now is 2.9 secs per-process dynamical memory: 24.5 Mb Self-consistent Calculation iteration # 1 ecut= 46.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.00E-02, avg # of iterations = 2.1 Threshold (ethr) on eigenvalues was too large: Diagonalizing with lowered threshold Davidson diagonalization with overlap ethr = 8.15E-04, avg # of iterations = 1.6 total cpu time spent up to now is 8.7 secs total energy = -326.97938246 Ry Harris-Foulkes estimate = -327.26615780 Ry estimated scf accuracy < 0.37245391 Ry iteration # 2 ecut= 46.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 8.87E-04, avg # of iterations = 2.9 total cpu time spent up to now is 12.8 secs total energy = -326.94833857 Ry Harris-Foulkes estimate = -327.70110886 Ry estimated scf accuracy < 2.18965721 Ry iteration # 3 ecut= 46.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 8.87E-04, avg # of iterations = 2.4 total cpu time spent up to now is 16.6 secs total energy = -327.21059359 Ry Harris-Foulkes estimate = -327.21677661 Ry estimated scf accuracy < 0.01439148 Ry iteration # 4 ecut= 46.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.43E-05, avg # of iterations = 3.1 total cpu time spent up to now is 20.7 secs total energy = -327.21486722 Ry Harris-Foulkes estimate = -327.21723631 Ry estimated scf accuracy < 0.00833190 Ry iteration # 5 ecut= 46.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.98E-05, avg # of iterations = 2.0 total cpu time spent up to now is 23.7 secs total energy = -327.21596642 Ry Harris-Foulkes estimate = -327.21597486 Ry estimated scf accuracy < 0.00001790 Ry iteration # 6 ecut= 46.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 4.26E-08, avg # of iterations = 4.4 total cpu time spent up to now is 29.5 secs total energy = -327.21600652 Ry Harris-Foulkes estimate = -327.21601820 Ry estimated scf accuracy < 0.00002746 Ry iteration # 7 ecut= 46.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 4.26E-08, avg # of iterations = 2.0 total cpu time spent up to now is 33.0 secs total energy = -327.21601294 Ry Harris-Foulkes estimate = -327.21601359 Ry estimated scf accuracy < 0.00000601 Ry iteration # 8 ecut= 46.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.43E-08, avg # of iterations = 1.0 total cpu time spent up to now is 35.7 secs total energy = -327.21601274 Ry Harris-Foulkes estimate = -327.21601330 Ry estimated scf accuracy < 0.00000442 Ry iteration # 9 ecut= 46.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.05E-08, avg # of iterations = 1.0 total cpu time spent up to now is 38.3 secs total energy = -327.21601243 Ry Harris-Foulkes estimate = -327.21601295 Ry estimated scf accuracy < 0.00000195 Ry iteration # 10 ecut= 46.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 4.63E-09, avg # of iterations = 2.0 total cpu time spent up to now is 41.4 secs total energy = -327.21601266 Ry Harris-Foulkes estimate = -327.21601268 Ry estimated scf accuracy < 0.00000003 Ry iteration # 11 ecut= 46.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 7.43E-11, avg # of iterations = 2.9 total cpu time spent up to now is 45.6 secs End of self-consistent calculation k = 0.0000 0.0000 0.0000 ( 3483 PWs) bands (ev): -4.5529 -4.5529 -1.5574 -1.5574 -0.5823 -0.5823 0.2875 0.2875 3.0157 3.0157 4.2405 4.2405 4.5327 4.5327 5.1391 5.1391 5.1852 5.1852 5.6619 5.6619 5.7632 5.7632 5.8636 5.8636 5.9239 5.9239 6.0055 6.0055 6.2795 6.2795 6.5331 6.5331 7.4778 7.4778 7.6821 7.6821 7.7728 7.7728 8.4669 8.4669 10.7697 10.7697 12.2861 12.2861 12.5209 12.5209 13.0964 13.0964 13.1583 13.1583 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 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 0.1527 ( 3482 PWs) bands (ev): -4.3047 -4.3047 -2.4855 -2.4855 0.0493 0.0493 0.3413 0.3413 3.2928 3.2928 4.5039 4.5039 4.6226 4.6226 5.1527 5.1527 5.1863 5.1863 5.2479 5.2479 5.5389 5.5389 5.8189 5.8189 5.8342 5.8342 5.9337 5.9337 6.3015 6.3015 6.6244 6.6244 6.7477 6.7477 7.8719 7.8719 9.0539 9.0539 9.1286 9.1286 9.9722 9.9722 11.1169 11.1169 12.3244 12.3244 12.9518 12.9518 13.1982 13.1982 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 0.9179 0.9179 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.0000-0.3054 ( 3520 PWs) bands (ev): -3.5829 -3.5829 -3.5828 -3.5828 0.3783 0.3783 0.3783 0.3783 3.9460 3.9460 3.9460 3.9460 4.8941 4.8941 4.8941 4.8941 5.1838 5.1838 5.1839 5.1839 5.7283 5.7283 5.7283 5.7283 5.8291 5.8291 5.8291 5.8291 6.4219 6.4219 6.4220 6.4220 7.5965 7.5965 7.5965 7.5965 8.7895 8.7895 8.7895 8.7895 10.5020 10.5020 10.5020 10.5020 12.7523 12.7523 12.7523 12.7523 13.2362 13.2362 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.1477-0.0000 ( 3487 PWs) bands (ev): -4.3092 -4.3092 -1.4813 -1.4813 -0.7271 -0.7271 -0.5507 -0.5507 3.8681 3.8681 4.0904 4.0904 4.3577 4.3577 5.1134 5.1134 5.1501 5.1501 5.3781 5.3781 5.7233 5.7233 5.8251 5.8251 5.8504 5.8504 5.9618 5.9618 6.0920 6.0920 6.5458 6.5458 7.0454 7.0454 7.8941 7.8941 9.1290 9.1290 9.8471 9.8471 10.9234 10.9234 12.1599 12.1599 12.3618 12.3618 12.5190 12.5190 13.0650 13.0651 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.1477 0.1527 ( 3485 PWs) bands (ev): -4.0637 -4.0637 -2.2888 -2.2888 -0.7027 -0.7027 -0.1319 -0.1319 3.8762 3.8762 4.0637 4.0637 4.7063 4.7063 5.1056 5.1056 5.1465 5.1465 5.4048 5.4048 5.7040 5.7040 5.8155 5.8155 5.8368 5.8368 5.9548 5.9548 6.2474 6.2474 6.7772 6.7772 7.5584 7.5584 8.0962 8.0962 8.2223 8.2223 10.1634 10.1634 10.3476 10.3476 11.3866 11.3866 12.0998 12.0998 12.3011 12.3011 12.6833 12.6833 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 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 0.1477-0.3054 ( 3490 PWs) bands (ev): -3.3524 -3.3524 -3.3524 -3.3524 -0.3246 -0.3246 -0.3246 -0.3246 3.9755 3.9755 3.9756 3.9756 5.1093 5.1093 5.1093 5.1093 5.3181 5.3181 5.3181 5.3181 5.7659 5.7659 5.7659 5.7659 5.8787 5.8787 5.8788 5.8788 6.7853 6.7853 6.7853 6.7853 7.7600 7.7600 7.7600 7.7600 9.0441 9.0441 9.0441 9.0441 10.0167 10.0167 10.0167 10.0167 12.5632 12.5632 12.5633 12.5633 13.0613 13.0613 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 0.2988 0.2988 0.2987 0.2987 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.2954-0.0000 ( 3480 PWs) bands (ev): -3.5875 -3.5875 -2.4352 -2.4352 -0.9036 -0.9036 -0.5996 -0.5996 3.3741 3.3741 3.4197 3.4197 5.0703 5.0703 5.0867 5.0867 5.3513 5.3513 5.4311 5.4311 5.6260 5.6260 5.7806 5.7806 5.8144 5.8144 5.8793 5.8793 6.1717 6.1717 6.3152 6.3152 8.1063 8.1063 8.8900 8.8900 9.9320 9.9320 10.2695 10.2695 11.4397 11.4397 11.7242 11.7242 12.1578 12.1578 12.4409 12.4409 12.7403 12.7403 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 0.9954 0.9954 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 0.2954 0.1527 ( 3495 PWs) bands (ev): -3.3522 -3.3522 -2.2524 -2.2524 -1.6033 -1.6033 -0.8373 -0.8373 3.6354 3.6354 3.9428 3.9428 5.0494 5.0494 5.0668 5.0668 5.3325 5.3325 5.6382 5.6382 5.7367 5.7367 5.7966 5.7966 5.8562 5.8562 5.9227 5.9227 6.3099 6.3099 6.6258 6.6258 8.1167 8.1167 9.0931 9.0931 9.5576 9.5576 10.1876 10.1876 10.5547 10.5547 11.2257 11.2257 11.3720 11.3720 11.9834 11.9834 12.6108 12.6108 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 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 0.2954-0.3054 ( 3486 PWs) bands (ev): -2.6868 -2.6868 -2.6867 -2.6867 -1.5601 -1.5601 -1.5601 -1.5601 4.0683 4.0683 4.0683 4.0683 5.0383 5.0383 5.0384 5.0384 5.6448 5.6448 5.6449 5.6449 5.8338 5.8338 5.8338 5.8338 5.9441 5.9441 5.9441 5.9441 6.8071 6.8071 6.8071 6.8071 8.7431 8.7431 8.7432 8.7432 9.6166 9.6166 9.6166 9.6166 9.8186 9.8186 9.8186 9.8186 11.4624 11.4624 11.4624 11.4624 13.2290 13.2290 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1429-0.0000-0.0000 ( 3471 PWs) bands (ev): -4.3493 -4.3493 -1.5046 -1.5046 -0.4568 -0.4568 0.3427 0.3427 3.2245 3.2245 4.2899 4.2899 4.6238 4.6238 4.9253 4.9253 5.1804 5.1804 5.5061 5.5061 5.6747 5.6747 5.7684 5.7684 5.8349 5.8349 5.9738 5.9738 6.1753 6.1753 6.8438 6.8438 7.0629 7.0629 7.4084 7.4084 7.8075 7.8075 8.9629 8.9629 9.5689 9.5689 11.0356 11.0356 11.6902 11.6902 12.4219 12.4219 13.6116 13.6116 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1429-0.0000 0.1527 ( 3476 PWs) bands (ev): -4.1052 -4.1052 -2.3425 -2.3425 0.0601 0.0601 0.3775 0.3775 3.4985 3.4985 4.6287 4.6287 4.7418 4.7418 4.9389 4.9389 5.1309 5.1309 5.3551 5.3551 5.4713 5.4713 5.7192 5.7192 5.8125 5.8125 5.9217 5.9217 6.1066 6.1066 6.4536 6.4536 6.8561 6.8561 7.2179 7.2179 8.7324 8.7324 9.0814 9.0814 9.7550 9.7550 11.1675 11.1675 11.8031 11.8031 11.8459 11.8459 12.9777 12.9777 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1429-0.0000-0.3054 ( 3484 PWs) bands (ev): -3.3986 -3.3986 -3.3985 -3.3985 0.3706 0.3706 0.3741 0.3741 4.1252 4.1252 4.1380 4.1380 4.8316 4.8316 4.8722 4.8722 5.1708 5.1708 5.2496 5.2496 5.5948 5.5948 5.6570 5.6570 5.8643 5.8643 5.8917 5.8917 6.2006 6.2006 6.2787 6.2787 7.6504 7.6504 7.6569 7.6569 7.8148 7.8148 7.8496 7.8496 11.2474 11.2474 11.2730 11.2730 11.8084 11.8084 11.8969 11.8969 12.7597 12.7597 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1429 0.1477-0.0000 ( 3480 PWs) bands (ev): -4.1094 -4.1094 -1.4399 -1.4399 -0.5809 -0.5809 -0.4388 -0.4388 3.9882 3.9882 4.1572 4.1572 4.3402 4.3402 4.9770 4.9770 5.2493 5.2493 5.5133 5.5133 5.5660 5.5660 5.7524 5.7524 5.8342 5.8342 5.9414 5.9414 6.1633 6.1633 6.2418 6.2418 7.0656 7.0656 7.4211 7.4211 8.7504 8.7504 9.6396 9.6396 10.1354 10.1354 11.0218 11.0218 11.3827 11.3827 12.3628 12.3628 13.0759 13.0759 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 0.0001 0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1429 0.1477 0.1527 ( 3479 PWs) bands (ev): -3.8682 -3.8682 -2.1559 -2.1559 -0.5914 -0.5914 -0.0851 -0.0851 3.9972 3.9972 4.1333 4.1333 4.6262 4.6262 5.0040 5.0040 5.2298 5.2298 5.5250 5.5250 5.6144 5.6144 5.7477 5.7477 5.8325 5.8325 5.9264 5.9264 6.1128 6.1128 6.4894 6.4894 7.4016 7.4016 7.7770 7.7770 8.1971 8.1971 9.0925 9.0925 10.3897 10.3897 10.9185 10.9185 11.2447 11.2447 12.0887 12.0887 12.7331 12.7331 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1429 0.1477-0.3054 ( 3496 PWs) bands (ev): -3.1735 -3.1735 -3.1734 -3.1734 -0.2557 -0.2557 -0.2539 -0.2539 4.0227 4.0227 4.0246 4.0246 4.9473 4.9473 4.9604 4.9604 5.3948 5.3948 5.4623 5.4623 5.6673 5.6673 5.7241 5.7241 5.8774 5.8774 5.8788 5.8788 6.6531 6.6531 6.6683 6.6683 7.5831 7.5831 7.5913 7.5913 8.3503 8.3503 8.3534 8.3534 10.2849 10.2849 10.3198 10.3198 11.4585 11.4585 11.4852 11.4852 13.6464 13.6464 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1429 0.2954-0.0000 ( 3491 PWs) bands (ev): -3.4010 -3.4010 -2.2843 -2.2843 -0.8221 -0.8221 -0.5175 -0.5175 3.5351 3.5351 3.6051 3.6051 4.9416 4.9416 5.0190 5.0190 5.4026 5.4026 5.4731 5.4731 5.6927 5.6927 5.7242 5.7242 5.7925 5.7925 5.8755 5.8755 6.1423 6.1423 6.2163 6.2163 7.2906 7.2906 8.5325 8.5325 8.6930 8.6930 9.8934 9.8934 10.5104 10.5104 10.8223 10.8223 11.9191 11.9191 12.6792 12.6792 13.0803 13.0804 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 0.9997 0.9997 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1429 0.2954 0.1527 ( 3486 PWs) bands (ev): -3.1714 -3.1714 -2.1213 -2.1213 -1.4465 -1.4465 -0.7424 -0.7424 3.7345 3.7345 4.0068 4.0068 4.8187 4.8187 4.9534 4.9534 5.4419 5.4419 5.6122 5.6122 5.7230 5.7230 5.7852 5.7852 5.8495 5.8495 5.9154 5.9154 6.3856 6.3856 6.6573 6.6573 7.5151 7.5151 8.2977 8.2977 8.7313 8.7313 9.2960 9.2960 10.0077 10.0077 11.1849 11.1849 11.4455 11.4455 11.7757 11.7757 13.2250 13.2250 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 0.4523 0.4523 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1429 0.2954-0.3054 ( 3492 PWs) bands (ev): -2.5306 -2.5306 -2.5305 -2.5305 -1.4112 -1.4112 -1.4107 -1.4107 4.0988 4.0988 4.0997 4.0997 4.8065 4.8065 4.8080 4.8080 5.6327 5.6327 5.6629 5.6629 5.7811 5.7811 5.8033 5.8033 5.8978 5.8978 5.9004 5.9004 7.0703 7.0703 7.0944 7.0944 7.7548 7.7548 7.7743 7.7743 9.0502 9.0502 9.0925 9.0925 9.9338 9.9338 9.9927 9.9927 11.0184 11.0184 11.0223 11.0223 13.6348 13.6391 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 0.9947 0.9947 0.7136 0.7136 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2857-0.0000-0.0000 ( 3498 PWs) bands (ev): -3.7633 -3.7633 -1.5192 -1.5192 -0.1289 -0.1289 0.4511 0.4511 3.7080 3.7080 4.1513 4.1513 4.6499 4.6499 4.8224 4.8224 4.9006 4.9006 5.2447 5.2447 5.5898 5.5898 5.6908 5.6908 5.8025 5.8025 5.9301 5.9301 6.0660 6.0660 6.5431 6.5431 6.8764 6.8764 7.5322 7.5322 7.9239 7.9239 8.0407 8.0407 9.4402 9.4402 9.6254 9.6254 10.2766 10.2766 11.7320 11.7320 12.7163 12.7163 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2857-0.0000 0.1527 ( 3473 PWs) bands (ev): -3.5355 -3.5355 -2.0254 -2.0254 0.0170 0.0170 0.4145 0.4145 3.9259 3.9259 4.3518 4.3518 4.8052 4.8052 4.9482 4.9482 4.9897 4.9897 5.0837 5.0837 5.3215 5.3215 5.6827 5.6827 5.7694 5.7694 5.8676 5.8676 6.1707 6.1707 6.2394 6.2394 6.8910 6.8910 7.3202 7.3202 7.5881 7.5881 8.6525 8.6525 9.6530 9.6530 10.1188 10.1188 10.6192 10.6192 11.0654 11.0654 13.0357 13.0357 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 0.0002 0.0002 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2857-0.0000-0.3054 ( 3484 PWs) bands (ev): -2.8941 -2.8941 -2.8937 -2.8937 0.2595 0.2595 0.2650 0.2650 4.2153 4.2153 4.2569 4.2569 4.7402 4.7402 4.7769 4.7769 5.0353 5.0353 5.0473 5.0473 5.5994 5.5994 5.6221 5.6221 5.8678 5.8678 5.8747 5.8747 6.2671 6.2671 6.3362 6.3362 7.0365 7.0365 7.0922 7.0922 7.8428 7.8428 7.8528 7.8528 9.8916 9.8916 9.9151 9.9151 11.4215 11.4215 11.4969 11.4969 12.6408 12.6415 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 0.9998 0.9998 0.9987 0.9987 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2857 0.1477-0.0000 ( 3481 PWs) bands (ev): -3.5370 -3.5370 -1.4555 -1.4555 -0.2249 -0.2249 -0.1623 -0.1623 4.0963 4.0963 4.2514 4.2514 4.3544 4.3544 4.7237 4.7237 4.9638 4.9638 5.4732 5.4732 5.5781 5.5781 5.6503 5.6503 5.7922 5.7922 5.9090 5.9090 6.1025 6.1025 6.4693 6.4693 6.7859 6.7859 7.3897 7.3897 7.5504 7.5504 8.0777 8.0777 9.3412 9.3412 10.1669 10.1669 11.1761 11.1761 11.3703 11.3703 12.3221 12.3221 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2857 0.1477 0.1527 ( 3488 PWs) bands (ev): -3.3134 -3.3134 -1.8721 -1.8721 -0.3309 -0.3309 -0.0149 -0.0149 3.8664 3.8664 4.2016 4.2016 4.6641 4.6641 4.8292 4.8292 5.1240 5.1240 5.3571 5.3571 5.4793 5.4793 5.6688 5.6688 5.8025 5.8025 5.8818 5.8818 6.1061 6.1061 6.2728 6.2728 7.0014 7.0014 7.5885 7.5885 7.7146 7.7146 8.4808 8.4808 9.3993 9.3993 9.8717 9.8717 10.3983 10.3983 12.1589 12.1589 12.9338 12.9338 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 0.9999 0.9999 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2857 0.1477-0.3054 ( 3492 PWs) bands (ev): -2.6885 -2.6885 -2.6882 -2.6882 -0.1428 -0.1428 -0.1394 -0.1394 3.8687 3.8687 3.8779 3.8779 4.7543 4.7543 4.7608 4.7608 5.2883 5.2883 5.3110 5.3110 5.6631 5.6631 5.6882 5.6882 5.8271 5.8271 5.8336 5.8336 6.3493 6.3493 6.3561 6.3561 7.5350 7.5350 7.5713 7.5713 7.8951 7.8951 7.9296 7.9296 9.4681 9.4681 9.5020 9.5020 11.3504 11.3504 11.3865 11.3865 13.4534 13.4555 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2857 0.2954-0.0000 ( 3486 PWs) bands (ev): -2.8791 -2.8791 -1.9144 -1.9144 -0.6623 -0.6623 -0.3535 -0.3535 3.9167 3.9167 4.1071 4.1071 4.7876 4.7876 4.9644 4.9644 5.0393 5.0393 5.3323 5.3323 5.4878 5.4878 5.7369 5.7369 5.8300 5.8300 5.9211 5.9211 5.9595 5.9595 6.0882 6.0882 6.5074 6.5074 6.8957 6.8957 8.1478 8.1478 8.6188 8.6188 9.1342 9.1342 9.6687 9.6687 11.4130 11.4130 12.8143 12.8143 13.5625 13.5625 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2857 0.2954 0.1527 ( 3487 PWs) bands (ev): -2.6724 -2.6724 -1.8185 -1.8185 -1.0276 -1.0276 -0.5397 -0.5397 3.7742 3.7742 4.1330 4.1330 4.4632 4.4632 4.7682 4.7682 5.3221 5.3221 5.3610 5.3610 5.6779 5.6779 5.7410 5.7410 5.8135 5.8135 5.9097 5.9097 6.2144 6.2144 6.3710 6.3710 7.0107 7.0107 7.3280 7.3280 7.6217 7.6217 8.0405 8.0405 9.6293 9.6293 10.5018 10.5018 11.4897 11.4897 12.2915 12.2915 12.9365 12.9365 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2857 0.2954-0.3054 ( 3482 PWs) bands (ev): -2.1307 -2.1307 -2.1306 -2.1306 -1.0165 -1.0165 -1.0157 -1.0157 3.9384 3.9384 3.9398 3.9398 4.4105 4.4105 4.4159 4.4159 5.4834 5.4834 5.4939 5.4939 5.6837 5.6837 5.7037 5.7037 5.8556 5.8556 5.8573 5.8573 6.4557 6.4557 6.4646 6.4646 7.2339 7.2339 7.2434 7.2434 8.3350 8.3350 8.3426 8.3426 10.3215 10.3215 10.3228 10.3228 11.0709 11.0709 11.0892 11.0892 13.5474 13.5483 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4286-0.0000-0.0000 ( 3496 PWs) bands (ev): -2.8926 -2.8926 -1.9976 -1.9976 0.2468 0.2468 0.4621 0.4621 3.7720 3.7720 4.5563 4.5563 4.6755 4.6755 4.7700 4.7700 4.9710 4.9710 5.0998 5.0998 5.1676 5.1676 5.6385 5.6385 5.8120 5.8120 5.9154 5.9154 6.0783 6.0783 6.2159 6.2159 6.7247 6.7247 6.9231 6.9231 7.2106 7.2106 7.9758 7.9758 9.2781 9.2781 10.0128 10.0128 10.4280 10.4280 10.7953 10.7953 11.6867 11.6867 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 0.3618 0.3618 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4286-0.0000 0.1527 ( 3507 PWs) bands (ev): -2.7183 -2.7183 -2.0289 -2.0289 0.0107 0.0107 0.2787 0.2787 3.5772 3.5772 3.9267 3.9267 4.7863 4.7863 4.9523 4.9523 5.2521 5.2521 5.4539 5.4539 5.5725 5.5725 5.7428 5.7428 5.8269 5.8269 5.9178 5.9178 6.2539 6.2539 6.5022 6.5022 6.6480 6.6480 6.7715 6.7715 7.6658 7.6658 7.6879 7.6879 8.5811 8.5811 9.2286 9.2286 10.8475 10.8475 11.0845 11.0845 12.2253 12.2253 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4286-0.0000-0.3054 ( 3488 PWs) bands (ev): -2.3084 -2.3084 -2.3073 -2.3073 -0.0493 -0.0493 -0.0446 -0.0446 3.5397 3.5397 3.5584 3.5584 4.9683 4.9683 4.9825 4.9825 5.5343 5.5343 5.5795 5.5795 5.7432 5.7432 5.7459 5.7459 5.8642 5.8642 5.8932 5.8932 6.3894 6.3894 6.4225 6.4225 6.8846 6.8846 6.9036 6.9036 7.8300 7.8300 7.8327 7.8327 8.5167 8.5167 8.5341 8.5341 10.8693 10.8693 10.9346 10.9346 12.6861 12.6894 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4286 0.1477-0.0000 ( 3499 PWs) bands (ev): -2.6991 -2.6991 -1.8704 -1.8704 0.0808 0.0808 0.0913 0.0913 3.9911 3.9911 4.3568 4.3568 4.4386 4.4386 4.7720 4.7720 4.9090 4.9090 5.0733 5.0733 5.4225 5.4225 5.6090 5.6090 5.8574 5.8574 5.9319 5.9319 6.1103 6.1103 6.2578 6.2578 6.4215 6.4215 6.6104 6.6104 7.6935 7.6935 7.8436 7.8436 9.0706 9.0706 9.5433 9.5433 10.3453 10.3453 10.3792 10.3792 12.7862 12.7862 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4286 0.1477 0.1527 ( 3487 PWs) bands (ev): -2.5308 -2.5308 -1.8911 -1.8911 -0.1067 -0.1067 0.0038 0.0038 3.4357 3.4357 3.7411 3.7411 4.7599 4.7599 4.9068 4.9068 5.0570 5.0570 5.3139 5.3139 5.6593 5.6593 5.7547 5.7547 5.8231 5.8231 5.9154 5.9154 6.1578 6.1578 6.3209 6.3209 6.7180 6.7180 6.9424 6.9424 7.3773 7.3773 7.6991 7.6991 8.9602 8.9602 9.8198 9.8198 10.4722 10.4722 11.5860 11.5860 12.5973 12.5973 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4286 0.1477-0.3054 ( 3482 PWs) bands (ev): -2.1413 -2.1413 -2.1403 -2.1403 -0.1855 -0.1855 -0.1821 -0.1821 3.3034 3.3034 3.3147 3.3147 4.8119 4.8119 4.8258 4.8258 5.3496 5.3496 5.3828 5.3828 5.6946 5.6946 5.7237 5.7237 5.8396 5.8396 5.9154 5.9154 6.2489 6.2489 6.2587 6.2587 6.8094 6.8094 6.8197 6.8197 8.1896 8.1896 8.2330 8.2330 8.9888 8.9888 8.9994 8.9994 11.5935 11.5935 11.6653 11.6653 12.8979 12.8981 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4286 0.2954-0.0000 ( 3483 PWs) bands (ev): -2.1764 -2.1764 -1.7157 -1.7157 -0.5257 -0.5257 -0.3336 -0.3336 4.1713 4.1713 4.2058 4.2058 4.7960 4.7960 4.8419 4.8419 4.8590 4.8590 5.1171 5.1171 5.3891 5.3891 5.6294 5.6294 5.8387 5.8387 5.8997 5.8997 6.0677 6.0677 6.1269 6.1269 6.2108 6.2108 6.5392 6.5392 6.7562 6.7562 7.6168 7.6168 8.5362 8.5362 8.8671 8.8671 11.6880 11.6880 12.4438 12.4438 13.9273 13.9273 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4286 0.2954 0.1527 ( 3487 PWs) bands (ev): -2.0326 -2.0326 -1.6651 -1.6651 -0.5750 -0.5750 -0.4342 -0.4342 3.5391 3.5391 3.8636 3.8636 4.2034 4.2034 4.3997 4.3997 5.1356 5.1356 5.3147 5.3147 5.6556 5.6556 5.7344 5.7344 5.8259 5.8259 5.9193 5.9193 6.1200 6.1200 6.1729 6.1729 6.4111 6.4111 6.6347 6.6347 7.5057 7.5057 7.8146 7.8146 9.3727 9.3727 9.9547 9.9547 11.5918 11.5918 12.1662 12.1662 13.3146 13.3147 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 0.9760 0.9760 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4286 0.2954-0.3054 ( 3492 PWs) bands (ev): -1.7405 -1.7405 -1.7399 -1.7399 -0.5958 -0.5958 -0.5950 -0.5950 3.3399 3.3399 3.3420 3.3420 4.1091 4.1091 4.1138 4.1138 5.2630 5.2630 5.2699 5.2699 5.6278 5.6278 5.6492 5.6492 5.8673 5.8673 5.9106 5.9106 6.1469 6.1469 6.1538 6.1538 6.5067 6.5067 6.5093 6.5093 8.8551 8.8551 8.8779 8.8779 10.4538 10.4538 10.4949 10.4949 11.4540 11.4540 11.5215 11.5215 12.8509 12.8509 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.1477-0.1527 ( 3485 PWs) bands (ev): -4.0637 -4.0637 -2.2888 -2.2888 -0.7027 -0.7027 -0.1319 -0.1319 3.8762 3.8762 4.0637 4.0637 4.7063 4.7063 5.1056 5.1056 5.1465 5.1465 5.4048 5.4048 5.7040 5.7040 5.8155 5.8155 5.8368 5.8368 5.9548 5.9548 6.2474 6.2474 6.7772 6.7772 7.5584 7.5584 8.0962 8.0962 8.2223 8.2223 10.1634 10.1634 10.3476 10.3476 11.3866 11.3866 12.0998 12.0998 12.3011 12.3011 12.6833 12.6833 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 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 0.2954-0.1527 ( 3495 PWs) bands (ev): -3.3522 -3.3522 -2.2524 -2.2524 -1.6033 -1.6033 -0.8373 -0.8373 3.6354 3.6354 3.9428 3.9428 5.0494 5.0494 5.0669 5.0669 5.3325 5.3325 5.6382 5.6382 5.7367 5.7367 5.7966 5.7966 5.8561 5.8561 5.9227 5.9227 6.3099 6.3099 6.6258 6.6258 8.1167 8.1167 9.0931 9.0931 9.5576 9.5576 10.1876 10.1876 10.5547 10.5547 11.2257 11.2257 11.3720 11.3720 11.9834 11.9834 12.6108 12.6108 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.1429 0.1477-0.1527 ( 3479 PWs) bands (ev): -3.8682 -3.8682 -2.1559 -2.1559 -0.5914 -0.5914 -0.0851 -0.0851 3.9972 3.9972 4.1333 4.1333 4.6262 4.6262 5.0040 5.0040 5.2298 5.2298 5.5250 5.5250 5.6144 5.6144 5.7477 5.7477 5.8325 5.8325 5.9265 5.9265 6.1128 6.1128 6.4894 6.4894 7.4016 7.4016 7.7770 7.7770 8.1971 8.1971 9.0925 9.0925 10.3897 10.3897 10.9185 10.9185 11.2447 11.2447 12.0887 12.0887 12.7331 12.7331 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.1429 0.2954-0.1527 ( 3486 PWs) bands (ev): -3.1714 -3.1714 -2.1213 -2.1213 -1.4465 -1.4465 -0.7424 -0.7424 3.7345 3.7345 4.0068 4.0068 4.8187 4.8187 4.9534 4.9534 5.4419 5.4419 5.6122 5.6122 5.7230 5.7230 5.7852 5.7852 5.8495 5.8495 5.9154 5.9154 6.3856 6.3856 6.6573 6.6573 7.5151 7.5151 8.2977 8.2977 8.7313 8.7313 9.2960 9.2960 10.0077 10.0077 11.1849 11.1849 11.4454 11.4454 11.7757 11.7757 13.2251 13.2251 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 0.4521 0.4521 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.2857 0.1477-0.1527 ( 3488 PWs) bands (ev): -3.3134 -3.3134 -1.8721 -1.8721 -0.3309 -0.3309 -0.0149 -0.0149 3.8664 3.8664 4.2016 4.2016 4.6641 4.6641 4.8292 4.8292 5.1240 5.1240 5.3571 5.3571 5.4793 5.4793 5.6688 5.6688 5.8024 5.8024 5.8818 5.8818 6.1062 6.1062 6.2728 6.2728 7.0014 7.0014 7.5885 7.5885 7.7146 7.7146 8.4808 8.4808 9.3993 9.3993 9.8717 9.8717 10.3983 10.3983 12.1589 12.1589 12.9338 12.9338 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 0.9999 0.9999 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.2857 0.2954-0.1527 ( 3487 PWs) bands (ev): -2.6724 -2.6724 -1.8185 -1.8185 -1.0276 -1.0276 -0.5397 -0.5397 3.7742 3.7742 4.1330 4.1330 4.4632 4.4632 4.7682 4.7682 5.3221 5.3221 5.3610 5.3610 5.6779 5.6779 5.7410 5.7410 5.8135 5.8135 5.9097 5.9097 6.2144 6.2144 6.3710 6.3710 7.0107 7.0107 7.3280 7.3280 7.6217 7.6217 8.0405 8.0405 9.6293 9.6293 10.5018 10.5018 11.4897 11.4897 12.2915 12.2915 12.9365 12.9365 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.4286 0.1477-0.1527 ( 3487 PWs) bands (ev): -2.5308 -2.5308 -1.8911 -1.8911 -0.1067 -0.1067 0.0038 0.0038 3.4357 3.4357 3.7411 3.7411 4.7599 4.7599 4.9068 4.9068 5.0570 5.0570 5.3139 5.3139 5.6593 5.6593 5.7547 5.7547 5.8231 5.8231 5.9154 5.9154 6.1577 6.1577 6.3209 6.3209 6.7180 6.7180 6.9424 6.9424 7.3773 7.3773 7.6991 7.6991 8.9602 8.9602 9.8198 9.8198 10.4722 10.4722 11.5860 11.5860 12.5973 12.5973 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.4286 0.2954-0.1527 ( 3487 PWs) bands (ev): -2.0326 -2.0326 -1.6651 -1.6651 -0.5750 -0.5750 -0.4342 -0.4342 3.5391 3.5391 3.8636 3.8636 4.2034 4.2034 4.3997 4.3997 5.1356 5.1356 5.3148 5.3148 5.6556 5.6556 5.7344 5.7344 5.8259 5.8259 5.9193 5.9193 6.1199 6.1199 6.1730 6.1730 6.4111 6.4111 6.6347 6.6347 7.5057 7.5057 7.8146 7.8146 9.3727 9.3727 9.9547 9.9547 11.5918 11.5918 12.1662 12.1662 13.3146 13.3146 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 0.9759 0.9759 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 the Fermi energy is 10.0051 ev ! total energy = -327.21601267 Ry Harris-Foulkes estimate = -327.21601267 Ry estimated scf accuracy < 1.8E-09 Ry The total energy is the sum of the following terms: one-electron contribution = -102.15662630 Ry hartree contribution = 93.61727674 Ry xc contribution = -135.36499174 Ry ewald contribution = -183.31148036 Ry smearing contrib. (-TS) = -0.00019101 Ry convergence has been achieved in 11 iterations Writing output data file CuAs2.save init_run : 1.37s CPU 1.43s WALL ( 1 calls) electrons : 41.71s CPU 42.79s WALL ( 1 calls) Called by init_run: wfcinit : 1.22s CPU 1.26s WALL ( 1 calls) potinit : 0.02s CPU 0.02s WALL ( 1 calls) Called by electrons: c_bands : 35.43s CPU 36.27s WALL ( 12 calls) sum_band : 5.84s CPU 5.96s WALL ( 12 calls) v_of_rho : 0.02s CPU 0.03s WALL ( 12 calls) v_h : 0.00s CPU 0.00s WALL ( 12 calls) v_xc : 0.02s CPU 0.03s WALL ( 12 calls) newd : 0.41s CPU 0.41s WALL ( 12 calls) mix_rho : 0.02s CPU 0.02s WALL ( 12 calls) Called by c_bands: init_us_2 : 0.11s CPU 0.08s WALL ( 1100 calls) cegterg : 33.99s CPU 34.55s WALL ( 528 calls) Called by sum_band: sum_band:bec : 1.25s CPU 1.27s WALL ( 528 calls) addusdens : 0.24s CPU 0.21s WALL ( 12 calls) Called by *egterg: h_psi : 21.92s CPU 22.57s WALL ( 1780 calls) s_psi : 1.21s CPU 1.26s WALL ( 1780 calls) g_psi : 0.04s CPU 0.05s WALL ( 1208 calls) cdiaghg : 8.74s CPU 8.47s WALL ( 1692 calls) cegterg:over : 1.27s CPU 1.06s WALL ( 1208 calls) cegterg:upda : 0.70s CPU 0.77s WALL ( 1208 calls) cegterg:last : 0.30s CPU 0.36s WALL ( 539 calls) cdiaghg:chol : 0.53s CPU 0.50s WALL ( 1692 calls) cdiaghg:inve : 0.25s CPU 0.29s WALL ( 1692 calls) cdiaghg:para : 0.45s CPU 0.49s WALL ( 3384 calls) Called by h_psi: h_psi:vloc : 18.72s CPU 19.32s WALL ( 1780 calls) h_psi:vnl : 3.16s CPU 3.19s WALL ( 1780 calls) add_vuspsi : 1.48s CPU 1.52s WALL ( 1780 calls) General routines calbec : 2.14s CPU 2.15s WALL ( 2308 calls) fft : 0.05s CPU 0.06s WALL ( 366 calls) ffts : 0.01s CPU 0.01s WALL ( 96 calls) fftw : 21.29s CPU 21.77s WALL ( 333076 calls) interpolate : 0.02s CPU 0.03s WALL ( 96 calls) Parallel routines fft_scatter : 9.06s CPU 9.08s WALL ( 333538 calls) PWSCF : 46.17s CPU 48.70s WALL This run was terminated on: 19:45: 8 24Dec2016 =------------------------------------------------------------------------------= JOB DONE. =------------------------------------------------------------------------------=