Program PWSCF v.5.4.0 starts on 12Feb2017 at 2:34:50 This program is part of the open-source Quantum ESPRESSO suite for quantum simulation of materials; please cite "P. Giannozzi et al., J. Phys.:Condens. Matter 21 395502 (2009); URL http://www.quantum-espresso.org", in publications or presentations arising from this work. More details at http://www.quantum-espresso.org/quote Parallel version (MPI & OpenMP), running on 72 processor cores Number of MPI processes: 36 Threads/MPI process: 2 R & G space division: proc/nbgrp/npool/nimage = 36 Waiting for input... Reading input from standard input Current dimensions of program PWSCF are: Max number of different atomic species (ntypx) = 10 Max number of k-points (npk) = 40000 Max angular momentum in pseudopotentials (lmaxx) = 3 file I.rel-pbe-n-rrkjus_psl.1.0.0.UPF: wavefunction(s) 5S renormalized Subspace diagonalization in iterative solution of the eigenvalue problem: one sub-group per band group will be used scalapack distributed-memory algorithm (size of sub-group: 4* 4 procs) Parallelization info -------------------- sticks: dense smooth PW G-vecs: dense smooth PW Min 88 88 24 5183 5183 747 Max 89 89 25 5188 5188 752 Sum 3197 3197 891 186687 186687 26985 bravais-lattice index = 14 lattice parameter (alat) = 11.4839 a.u. unit-cell volume = 1322.5887 (a.u.)^3 number of atoms/cell = 12 number of atomic types = 4 number of electrons = 36.00 number of Kohn-Sham states= 44 kinetic-energy cutoff = 103.0000 Ry charge density cutoff = 412.0000 Ry convergence threshold = 1.0E-08 mixing beta = 0.7000 number of iterations used = 8 plain mixing Exchange-correlation = PBE ( 1 4 3 4 0 0) Non magnetic calculation with spin-orbit celldm(1)= 11.483865 celldm(2)= 0.739345 celldm(3)= 1.236136 celldm(4)= 0.294874 celldm(5)= 0.000000 celldm(6)= 0.000000 crystal axes: (cart. coord. in units of alat) a(1) = ( 1.000000 0.000000 0.000000 ) a(2) = ( 0.000000 0.739345 0.000000 ) a(3) = ( 0.000000 0.364505 1.181173 ) reciprocal axes: (cart. coord. in units 2 pi/alat) b(1) = ( 1.000000 -0.000000 -0.000000 ) b(2) = ( 0.000000 1.352548 -0.417391 ) b(3) = ( 0.000000 0.000000 0.846616 ) PseudoPot. # 1 for H read from file: /users/gautes/Pseudo/H.rel-pbe-rrkjus_psl.1.0.0.UPF MD5 check sum: 34277445e838504cb8bc9abe3bdfc49d Pseudo is Ultrasoft, Zval = 1.0 Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9656 Using radial grid of 929 points, 2 beta functions with: l(1) = 0 l(2) = 0 Q(r) pseudized with 0 coefficients PseudoPot. # 2 for Li read from file: /users/gautes/Pseudo/Li.rel-pbe-s-rrkjus_psl.1.0.0.UPF MD5 check sum: 9da6379fed0e9079eb53e17c51ce5ca0 Pseudo is Ultrasoft, Zval = 3.0 Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9656 Using radial grid of 1017 points, 6 beta functions with: l(1) = 0 l(2) = 0 l(3) = 1 l(4) = 1 l(5) = 1 l(6) = 1 Q(r) pseudized with 0 coefficients PseudoPot. # 3 for I read from file: /users/gautes/Pseudo/I.rel-pbe-n-rrkjus_psl.1.0.0.UPF MD5 check sum: 7c65668ffc3f6431347fa26e98076fd5 Pseudo is Ultrasoft + core correction, Zval = 7.0 Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9656 Using radial grid of 1247 points, 10 beta functions with: l(1) = 0 l(2) = 0 l(3) = 1 l(4) = 1 l(5) = 1 l(6) = 1 l(7) = 2 l(8) = 2 l(9) = 2 l(10) = 2 Q(r) pseudized with 0 coefficients PseudoPot. # 4 for N read from file: /users/gautes/Pseudo/N.rel-pbe-n-rrkjus_psl.1.0.0.UPF MD5 check sum: e87e56825df8daeb07642eb4d268bcfd 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 1085 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 atomic species valence mass pseudopotential H 1.00 1.00790 H( 1.00) Li 3.00 6.94100 Li( 1.00) I 7.00 126.90450 I( 1.00) N 5.00 14.00670 N( 1.00) No symmetry found (note: 1 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 ) double point group C_1 (1) there are 2 classes and 1 irreducible representations the character table: E -E G_2 1.00 -1.00 the symmetry operations in each class and the name of the first element: E 1 identity -E -1 identity E Cartesian axes number of k points= 71 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 0.2116541), wk = 0.0142857 k( 3) = ( 0.0000000 0.0000000 -0.4233081), wk = 0.0071429 k( 4) = ( 0.0000000 0.1932212 -0.0596272), wk = 0.0142857 k( 5) = ( 0.0000000 0.1932212 0.1520268), wk = 0.0142857 k( 6) = ( 0.0000000 0.1932212 -0.4829353), wk = 0.0142857 k( 7) = ( 0.0000000 0.1932212 -0.2712813), wk = 0.0142857 k( 8) = ( 0.0000000 0.3864424 -0.1192545), wk = 0.0142857 k( 9) = ( 0.0000000 0.3864424 0.0923996), wk = 0.0142857 k( 10) = ( 0.0000000 0.3864424 -0.5425626), wk = 0.0142857 k( 11) = ( 0.0000000 0.3864424 -0.3309085), wk = 0.0142857 k( 12) = ( 0.0000000 0.5796636 -0.1788817), wk = 0.0142857 k( 13) = ( 0.0000000 0.5796636 0.0327724), wk = 0.0142857 k( 14) = ( 0.0000000 0.5796636 -0.6021898), wk = 0.0142857 k( 15) = ( 0.0000000 0.5796636 -0.3905357), wk = 0.0142857 k( 16) = ( 0.2000000 -0.0000000 -0.0000000), wk = 0.0142857 k( 17) = ( 0.2000000 -0.0000000 0.2116541), wk = 0.0142857 k( 18) = ( 0.2000000 -0.0000000 -0.4233081), wk = 0.0142857 k( 19) = ( 0.2000000 0.1932212 -0.0596272), wk = 0.0142857 k( 20) = ( 0.2000000 0.1932212 0.1520268), wk = 0.0142857 k( 21) = ( 0.2000000 0.1932212 -0.4829353), wk = 0.0142857 k( 22) = ( 0.2000000 0.1932212 -0.2712813), wk = 0.0142857 k( 23) = ( 0.2000000 0.3864424 -0.1192545), wk = 0.0142857 k( 24) = ( 0.2000000 0.3864424 0.0923996), wk = 0.0142857 k( 25) = ( 0.2000000 0.3864424 -0.5425626), wk = 0.0142857 k( 26) = ( 0.2000000 0.3864424 -0.3309085), wk = 0.0142857 k( 27) = ( 0.2000000 0.5796636 -0.1788817), wk = 0.0142857 k( 28) = ( 0.2000000 0.5796636 0.0327724), wk = 0.0142857 k( 29) = ( 0.2000000 0.5796636 -0.6021898), wk = 0.0142857 k( 30) = ( 0.2000000 0.5796636 -0.3905357), wk = 0.0142857 k( 31) = ( 0.4000000 -0.0000000 -0.0000000), wk = 0.0142857 k( 32) = ( 0.4000000 -0.0000000 0.2116541), wk = 0.0142857 k( 33) = ( 0.4000000 -0.0000000 -0.4233081), wk = 0.0142857 k( 34) = ( 0.4000000 0.1932212 -0.0596272), wk = 0.0142857 k( 35) = ( 0.4000000 0.1932212 0.1520268), wk = 0.0142857 k( 36) = ( 0.4000000 0.1932212 -0.4829353), wk = 0.0142857 k( 37) = ( 0.4000000 0.1932212 -0.2712813), wk = 0.0142857 k( 38) = ( 0.4000000 0.3864424 -0.1192545), wk = 0.0142857 k( 39) = ( 0.4000000 0.3864424 0.0923996), wk = 0.0142857 k( 40) = ( 0.4000000 0.3864424 -0.5425626), wk = 0.0142857 k( 41) = ( 0.4000000 0.3864424 -0.3309085), wk = 0.0142857 k( 42) = ( 0.4000000 0.5796636 -0.1788817), wk = 0.0142857 k( 43) = ( 0.4000000 0.5796636 0.0327724), wk = 0.0142857 k( 44) = ( 0.4000000 0.5796636 -0.6021898), wk = 0.0142857 k( 45) = ( 0.4000000 0.5796636 -0.3905357), wk = 0.0142857 k( 46) = ( 0.2000000 -0.0000000 -0.2116541), wk = 0.0142857 k( 47) = ( 0.2000000 -0.1932212 0.0596272), wk = 0.0142857 k( 48) = ( 0.2000000 -0.1932212 -0.1520268), wk = 0.0142857 k( 49) = ( 0.2000000 -0.1932212 0.4829353), wk = 0.0142857 k( 50) = ( 0.2000000 -0.1932212 0.2712813), wk = 0.0142857 k( 51) = ( 0.2000000 -0.3864424 0.1192545), wk = 0.0142857 k( 52) = ( 0.2000000 -0.3864424 -0.0923996), wk = 0.0142857 k( 53) = ( 0.2000000 -0.3864424 0.5425626), wk = 0.0142857 k( 54) = ( 0.2000000 -0.3864424 0.3309085), wk = 0.0142857 k( 55) = ( 0.2000000 -0.5796636 0.1788817), wk = 0.0142857 k( 56) = ( 0.2000000 -0.5796636 -0.0327724), wk = 0.0142857 k( 57) = ( 0.2000000 -0.5796636 0.6021898), wk = 0.0142857 k( 58) = ( 0.2000000 -0.5796636 0.3905357), wk = 0.0142857 k( 59) = ( 0.4000000 -0.0000000 -0.2116541), wk = 0.0142857 k( 60) = ( 0.4000000 -0.1932212 0.0596272), wk = 0.0142857 k( 61) = ( 0.4000000 -0.1932212 -0.1520268), wk = 0.0142857 k( 62) = ( 0.4000000 -0.1932212 0.4829353), wk = 0.0142857 k( 63) = ( 0.4000000 -0.1932212 0.2712813), wk = 0.0142857 k( 64) = ( 0.4000000 -0.3864424 0.1192545), wk = 0.0142857 k( 65) = ( 0.4000000 -0.3864424 -0.0923996), wk = 0.0142857 k( 66) = ( 0.4000000 -0.3864424 0.5425626), wk = 0.0142857 k( 67) = ( 0.4000000 -0.3864424 0.3309085), wk = 0.0142857 k( 68) = ( 0.4000000 -0.5796636 0.1788817), wk = 0.0142857 k( 69) = ( 0.4000000 -0.5796636 -0.0327724), wk = 0.0142857 k( 70) = ( 0.4000000 -0.5796636 0.6021898), wk = 0.0142857 k( 71) = ( 0.4000000 -0.5796636 0.3905357), wk = 0.0142857 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 0.1428571 0.0000000), wk = 0.0142857 k( 5) = ( 0.0000000 0.1428571 0.2500000), wk = 0.0142857 k( 6) = ( 0.0000000 0.1428571 -0.5000000), wk = 0.0142857 k( 7) = ( 0.0000000 0.1428571 -0.2500000), wk = 0.0142857 k( 8) = ( 0.0000000 0.2857143 0.0000000), wk = 0.0142857 k( 9) = ( 0.0000000 0.2857143 0.2500000), wk = 0.0142857 k( 10) = ( 0.0000000 0.2857143 -0.5000000), wk = 0.0142857 k( 11) = ( 0.0000000 0.2857143 -0.2500000), wk = 0.0142857 k( 12) = ( 0.0000000 0.4285714 -0.0000000), wk = 0.0142857 k( 13) = ( 0.0000000 0.4285714 0.2500000), wk = 0.0142857 k( 14) = ( 0.0000000 0.4285714 -0.5000000), wk = 0.0142857 k( 15) = ( 0.0000000 0.4285714 -0.2500000), wk = 0.0142857 k( 16) = ( 0.2000000 0.0000000 -0.0000000), wk = 0.0142857 k( 17) = ( 0.2000000 0.0000000 0.2500000), wk = 0.0142857 k( 18) = ( 0.2000000 0.0000000 -0.5000000), wk = 0.0142857 k( 19) = ( 0.2000000 0.1428571 -0.0000000), wk = 0.0142857 k( 20) = ( 0.2000000 0.1428571 0.2500000), wk = 0.0142857 k( 21) = ( 0.2000000 0.1428571 -0.5000000), wk = 0.0142857 k( 22) = ( 0.2000000 0.1428571 -0.2500000), wk = 0.0142857 k( 23) = ( 0.2000000 0.2857143 0.0000000), wk = 0.0142857 k( 24) = ( 0.2000000 0.2857143 0.2500000), wk = 0.0142857 k( 25) = ( 0.2000000 0.2857143 -0.5000000), wk = 0.0142857 k( 26) = ( 0.2000000 0.2857143 -0.2500000), wk = 0.0142857 k( 27) = ( 0.2000000 0.4285714 -0.0000000), wk = 0.0142857 k( 28) = ( 0.2000000 0.4285714 0.2500000), wk = 0.0142857 k( 29) = ( 0.2000000 0.4285714 -0.5000000), wk = 0.0142857 k( 30) = ( 0.2000000 0.4285714 -0.2500000), wk = 0.0142857 k( 31) = ( 0.4000000 0.0000000 -0.0000000), wk = 0.0142857 k( 32) = ( 0.4000000 0.0000000 0.2500000), wk = 0.0142857 k( 33) = ( 0.4000000 0.0000000 -0.5000000), wk = 0.0142857 k( 34) = ( 0.4000000 0.1428571 0.0000000), wk = 0.0142857 k( 35) = ( 0.4000000 0.1428571 0.2500000), wk = 0.0142857 k( 36) = ( 0.4000000 0.1428571 -0.5000000), wk = 0.0142857 k( 37) = ( 0.4000000 0.1428571 -0.2500000), wk = 0.0142857 k( 38) = ( 0.4000000 0.2857143 -0.0000000), wk = 0.0142857 k( 39) = ( 0.4000000 0.2857143 0.2500000), wk = 0.0142857 k( 40) = ( 0.4000000 0.2857143 -0.5000000), wk = 0.0142857 k( 41) = ( 0.4000000 0.2857143 -0.2500000), wk = 0.0142857 k( 42) = ( 0.4000000 0.4285714 0.0000000), wk = 0.0142857 k( 43) = ( 0.4000000 0.4285714 0.2500000), wk = 0.0142857 k( 44) = ( 0.4000000 0.4285714 -0.5000000), wk = 0.0142857 k( 45) = ( 0.4000000 0.4285714 -0.2500000), wk = 0.0142857 k( 46) = ( 0.2000000 0.0000000 -0.2500000), wk = 0.0142857 k( 47) = ( 0.2000000 -0.1428571 0.0000000), wk = 0.0142857 k( 48) = ( 0.2000000 -0.1428571 -0.2500000), wk = 0.0142857 k( 49) = ( 0.2000000 -0.1428571 0.5000000), wk = 0.0142857 k( 50) = ( 0.2000000 -0.1428571 0.2500000), wk = 0.0142857 k( 51) = ( 0.2000000 -0.2857143 -0.0000000), wk = 0.0142857 k( 52) = ( 0.2000000 -0.2857143 -0.2500000), wk = 0.0142857 k( 53) = ( 0.2000000 -0.2857143 0.5000000), wk = 0.0142857 k( 54) = ( 0.2000000 -0.2857143 0.2500000), wk = 0.0142857 k( 55) = ( 0.2000000 -0.4285714 0.0000000), wk = 0.0142857 k( 56) = ( 0.2000000 -0.4285714 -0.2500000), wk = 0.0142857 k( 57) = ( 0.2000000 -0.4285714 0.5000000), wk = 0.0142857 k( 58) = ( 0.2000000 -0.4285714 0.2500000), wk = 0.0142857 k( 59) = ( 0.4000000 0.0000000 -0.2500000), wk = 0.0142857 k( 60) = ( 0.4000000 -0.1428571 0.0000000), wk = 0.0142857 k( 61) = ( 0.4000000 -0.1428571 -0.2500000), wk = 0.0142857 k( 62) = ( 0.4000000 -0.1428571 0.5000000), wk = 0.0142857 k( 63) = ( 0.4000000 -0.1428571 0.2500000), wk = 0.0142857 k( 64) = ( 0.4000000 -0.2857143 0.0000000), wk = 0.0142857 k( 65) = ( 0.4000000 -0.2857143 -0.2500000), wk = 0.0142857 k( 66) = ( 0.4000000 -0.2857143 0.5000000), wk = 0.0142857 k( 67) = ( 0.4000000 -0.2857143 0.2500000), wk = 0.0142857 k( 68) = ( 0.4000000 -0.4285714 0.0000000), wk = 0.0142857 k( 69) = ( 0.4000000 -0.4285714 -0.2500000), wk = 0.0142857 k( 70) = ( 0.4000000 -0.4285714 0.5000000), wk = 0.0142857 k( 71) = ( 0.4000000 -0.4285714 0.2500000), wk = 0.0142857 Dense grid: 186687 G-vectors FFT dimensions: ( 75, 60, 96) Largest allocated arrays est. size (Mb) dimensions Kohn-Sham Wavefunctions 0.88 Mb ( 1310, 44) NL pseudopotentials 1.36 Mb ( 655, 136) Each V/rho on FFT grid 0.21 Mb ( 13500) Each G-vector array 0.04 Mb ( 5188) G-vector shells 0.04 Mb ( 5106) Largest temporary arrays est. size (Mb) dimensions Auxiliary wavefunctions 3.52 Mb ( 1310, 176) Each subspace H/S matrix 0.03 Mb ( 44, 44) Each matrix 0.18 Mb ( 136, 2, 44) Arrays for rho mixing 1.65 Mb ( 13500, 8) Initial potential from superposition of free atoms starting charge 35.99055, renormalised to 36.00000 Starting wfc are 64 randomized atomic wfcs total cpu time spent up to now is 14.8 secs per-process dynamical memory: 4.0 Mb Self-consistent Calculation iteration # 1 ecut= 103.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.00E-02, avg # of iterations = 4.2 total cpu time spent up to now is 45.1 secs total energy = -142.97074337 Ry Harris-Foulkes estimate = -144.72517701 Ry estimated scf accuracy < 2.44274268 Ry iteration # 2 ecut= 103.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 6.79E-03, avg # of iterations = 2.2 total cpu time spent up to now is 72.8 secs total energy = -143.56584342 Ry Harris-Foulkes estimate = -144.28346018 Ry estimated scf accuracy < 1.34635709 Ry iteration # 3 ecut= 103.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.74E-03, avg # of iterations = 2.0 total cpu time spent up to now is 98.7 secs total energy = -143.86955269 Ry Harris-Foulkes estimate = -143.87992782 Ry estimated scf accuracy < 0.02347381 Ry iteration # 4 ecut= 103.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 6.52E-05, avg # of iterations = 5.6 total cpu time spent up to now is 131.1 secs total energy = -143.87440837 Ry Harris-Foulkes estimate = -143.87517480 Ry estimated scf accuracy < 0.00151402 Ry iteration # 5 ecut= 103.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 4.21E-06, avg # of iterations = 4.2 total cpu time spent up to now is 162.7 secs total energy = -143.87479054 Ry Harris-Foulkes estimate = -143.87492074 Ry estimated scf accuracy < 0.00025626 Ry iteration # 6 ecut= 103.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 7.12E-07, avg # of iterations = 2.0 total cpu time spent up to now is 189.7 secs total energy = -143.87485520 Ry Harris-Foulkes estimate = -143.87485675 Ry estimated scf accuracy < 0.00001051 Ry iteration # 7 ecut= 103.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.92E-08, avg # of iterations = 2.0 total cpu time spent up to now is 215.6 secs total energy = -143.87485811 Ry Harris-Foulkes estimate = -143.87485768 Ry estimated scf accuracy < 0.00000039 Ry iteration # 8 ecut= 103.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.07E-09, avg # of iterations = 2.5 total cpu time spent up to now is 244.0 secs total energy = -143.87485823 Ry Harris-Foulkes estimate = -143.87485823 Ry estimated scf accuracy < 0.00000001 Ry iteration # 9 ecut= 103.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 4.01E-11, avg # of iterations = 3.1 total cpu time spent up to now is 273.5 secs End of self-consistent calculation k = 0.0000 0.0000 0.0000 ( 23363 PWs) bands (ev): -43.8443 -43.8443 -43.8441 -43.8441 -19.7775 -19.7775 -19.7202 -19.7202 -10.6300 -10.6300 -10.4687 -10.4687 -7.7150 -7.7150 -7.7025 -7.7025 -5.4250 -5.4250 -5.3509 -5.3509 -2.9116 -2.9116 -2.4317 -2.4317 -1.4244 -1.4244 -0.8015 -0.8015 -0.6802 -0.6802 -0.2529 -0.2529 0.1149 0.1149 0.2740 0.2740 4.0988 4.0988 5.3026 5.3026 6.0951 6.0951 6.6236 6.6236 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.0000 0.2117 ( 23321 PWs) bands (ev): -43.8443 -43.8443 -43.8441 -43.8441 -19.7774 -19.7774 -19.7202 -19.7202 -10.6354 -10.6354 -10.4731 -10.4731 -7.7069 -7.7063 -7.6823 -7.6817 -5.4202 -5.4193 -5.3610 -5.3603 -2.8857 -2.8833 -2.4660 -2.4607 -1.4006 -1.3962 -0.8874 -0.8841 -0.6661 -0.6408 -0.2470 -0.2383 -0.0069 0.0212 0.2607 0.2679 4.4671 4.4839 5.4873 5.4875 5.9564 5.9921 6.5527 6.5597 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.0000-0.4233 ( 23332 PWs) bands (ev): -43.8443 -43.8443 -43.8441 -43.8441 -19.7773 -19.7773 -19.7203 -19.7203 -10.6408 -10.6408 -10.4774 -10.4774 -7.6949 -7.6949 -7.6647 -7.6647 -5.4111 -5.4111 -5.3739 -5.3739 -2.8526 -2.8526 -2.5000 -2.5000 -1.3552 -1.3552 -0.9809 -0.9809 -0.6367 -0.6367 -0.2292 -0.2292 -0.0924 -0.0924 0.2561 0.2561 5.1427 5.1427 5.3297 5.3297 5.9408 5.9408 6.8425 6.8427 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.1932-0.0596 ( 23384 PWs) bands (ev): -43.8443 -43.8443 -43.8441 -43.8441 -19.7763 -19.7763 -19.7193 -19.7193 -10.6048 -10.6047 -10.4561 -10.4561 -7.7179 -7.7176 -7.7009 -7.7009 -5.4376 -5.4365 -5.3663 -5.3659 -2.8814 -2.8708 -2.4142 -2.4095 -1.4527 -1.4097 -0.9427 -0.9068 -0.6998 -0.6314 -0.4844 -0.3978 -0.0059 0.0061 0.1005 0.1095 4.4172 4.4330 5.5793 5.5973 6.3330 6.3633 6.8490 6.8583 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.1932 0.1520 ( 23362 PWs) bands (ev): -43.8443 -43.8443 -43.8441 -43.8441 -19.7762 -19.7762 -19.7193 -19.7193 -10.6095 -10.6095 -10.4561 -10.4561 -7.7103 -7.7096 -7.6901 -7.6896 -5.4470 -5.4455 -5.3741 -5.3733 -2.8695 -2.8595 -2.4283 -2.4235 -1.4357 -1.3882 -0.9663 -0.9303 -0.6822 -0.6244 -0.4644 -0.3894 -0.0574 -0.0363 0.0945 0.1061 4.5729 4.5875 5.6367 5.6609 6.0598 6.0864 6.8851 6.9036 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.1932-0.4829 ( 23351 PWs) bands (ev): -43.8443 -43.8443 -43.8441 -43.8441 -19.7761 -19.7761 -19.7193 -19.7193 -10.6125 -10.6125 -10.4651 -10.4651 -7.6962 -7.6960 -7.6708 -7.6705 -5.4339 -5.4329 -5.3870 -5.3864 -2.8336 -2.8250 -2.4669 -2.4638 -1.4003 -1.3566 -1.0654 -1.0189 -0.6422 -0.5942 -0.4551 -0.3990 -0.1675 -0.1339 0.0605 0.0885 5.2169 5.2326 5.5072 5.5358 6.0719 6.0811 6.8313 6.8370 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.1932-0.2713 ( 23349 PWs) bands (ev): -43.8443 -43.8443 -43.8441 -43.8441 -19.7762 -19.7762 -19.7193 -19.7193 -10.6077 -10.6077 -10.4652 -10.4652 -7.7056 -7.7054 -7.6805 -7.6801 -5.4244 -5.4234 -5.3796 -5.3788 -2.8484 -2.8384 -2.4526 -2.4449 -1.4230 -1.3864 -1.0367 -0.9884 -0.6598 -0.6038 -0.4811 -0.4064 -0.1100 -0.0931 0.0672 0.0910 4.8478 4.8742 5.8406 5.8711 6.0627 6.0847 6.8359 6.8390 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.3864-0.1193 ( 23352 PWs) bands (ev): -43.8442 -43.8442 -43.8441 -43.8441 -19.7735 -19.7735 -19.7172 -19.7172 -10.5414 -10.5414 -10.4328 -10.4328 -7.7242 -7.7237 -7.6977 -7.6976 -5.4617 -5.4605 -5.4020 -5.4015 -2.8046 -2.7866 -2.3671 -2.3589 -1.5652 -1.4849 -1.2985 -1.2557 -0.7683 -0.7215 -0.5825 -0.5322 -0.3492 -0.2994 -0.0232 0.0007 5.0230 5.0346 5.7257 5.7460 6.1959 6.2004 6.7865 6.8248 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.3864 0.0924 ( 23379 PWs) bands (ev): -43.8442 -43.8442 -43.8441 -43.8441 -19.7735 -19.7735 -19.7172 -19.7172 -10.5468 -10.5467 -10.4276 -10.4275 -7.7155 -7.7149 -7.6965 -7.6963 -5.4854 -5.4839 -5.4067 -5.4059 -2.8054 -2.7876 -2.3658 -2.3599 -1.5500 -1.4625 -1.2844 -1.2541 -0.7606 -0.7053 -0.5720 -0.5386 -0.3435 -0.3007 -0.0092 0.0214 4.9295 4.9311 5.3832 5.3995 6.4629 6.4671 6.8057 6.8465 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.3864-0.5426 ( 23354 PWs) bands (ev): -43.8442 -43.8442 -43.8441 -43.8441 -19.7734 -19.7734 -19.7172 -19.7172 -10.5439 -10.5438 -10.4402 -10.4402 -7.6991 -7.6989 -7.6849 -7.6845 -5.4816 -5.4804 -5.4173 -5.4165 -2.7812 -2.7659 -2.3900 -2.3839 -1.5496 -1.4741 -1.3161 -1.2522 -0.7493 -0.6781 -0.5732 -0.4936 -0.3683 -0.3103 -0.1109 -0.0626 4.9542 4.9591 5.4012 5.4141 6.7519 6.7836 6.9985 7.0138 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.3864-0.3309 ( 23352 PWs) bands (ev): -43.8442 -43.8442 -43.8441 -43.8441 -19.7734 -19.7734 -19.7172 -19.7172 -10.5377 -10.5376 -10.4463 -10.4462 -7.7090 -7.7089 -7.6850 -7.6849 -5.4548 -5.4539 -5.4157 -5.4147 -2.7801 -2.7648 -2.3920 -2.3824 -1.5661 -1.4970 -1.3286 -1.2534 -0.7558 -0.6957 -0.5815 -0.4960 -0.3654 -0.3120 -0.1143 -0.0908 5.0562 5.0730 5.6439 5.6550 6.6707 6.6829 6.9224 6.9522 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.5797-0.1789 ( 23360 PWs) bands (ev): -43.8442 -43.8442 -43.8441 -43.8441 -19.7713 -19.7713 -19.7155 -19.7155 -10.4729 -10.4728 -10.4302 -10.4302 -7.7294 -7.7292 -7.6953 -7.6952 -5.4761 -5.4755 -5.4335 -5.4332 -2.7371 -2.7265 -2.3212 -2.3156 -1.7035 -1.6712 -1.5943 -1.5691 -0.7822 -0.7377 -0.6546 -0.6072 -0.3798 -0.3329 -0.1563 -0.1333 5.4312 5.4340 5.5999 5.6001 5.6971 5.7037 6.6294 6.6443 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.5797 0.0328 ( 23356 PWs) bands (ev): -43.8442 -43.8442 -43.8441 -43.8441 -19.7712 -19.7712 -19.7155 -19.7155 -10.4815 -10.4814 -10.4211 -10.4211 -7.7194 -7.7192 -7.6961 -7.6960 -5.5051 -5.5042 -5.4346 -5.4342 -2.7399 -2.7284 -2.3182 -2.3143 -1.6640 -1.6377 -1.6064 -1.5792 -0.7840 -0.7310 -0.6481 -0.5842 -0.3957 -0.3264 -0.1266 -0.0970 5.0048 5.0133 5.3337 5.3373 6.1511 6.1618 6.6867 6.7021 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.5797-0.6022 ( 23331 PWs) bands (ev): -43.8442 -43.8442 -43.8441 -43.8441 -19.7712 -19.7712 -19.7155 -19.7155 -10.4765 -10.4765 -10.4302 -10.4302 -7.7014 -7.7013 -7.6967 -7.6966 -5.5179 -5.5174 -5.4418 -5.4415 -2.7316 -2.7221 -2.3251 -2.3205 -1.6879 -1.6487 -1.5770 -1.5562 -0.7684 -0.7162 -0.6545 -0.5941 -0.3608 -0.2984 -0.1742 -0.1264 4.7266 4.7305 5.2232 5.2275 6.6901 6.6984 6.8104 6.8357 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.5797-0.3905 ( 23358 PWs) bands (ev): -43.8442 -43.8442 -43.8441 -43.8441 -19.7712 -19.7712 -19.7155 -19.7155 -10.4626 -10.4625 -10.4446 -10.4446 -7.7161 -7.7160 -7.6913 -7.6913 -5.4909 -5.4905 -5.4389 -5.4384 -2.7283 -2.7201 -2.3286 -2.3215 -1.7280 -1.6876 -1.5651 -1.5395 -0.7597 -0.7165 -0.6713 -0.6201 -0.3046 -0.2773 -0.2343 -0.2032 4.9084 4.9145 5.4852 5.4926 6.3911 6.4172 6.7750 6.7855 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2000-0.0000-0.0000 ( 23357 PWs) bands (ev): -43.8443 -43.8443 -43.8441 -43.8441 -19.7720 -19.7720 -19.7256 -19.7256 -10.6149 -10.6149 -10.4845 -10.4845 -7.7154 -7.7153 -7.7056 -7.7055 -5.4206 -5.4205 -5.3604 -5.3603 -2.8394 -2.8383 -2.4578 -2.4553 -1.3902 -1.3763 -0.9648 -0.9424 -0.6131 -0.5915 -0.2567 -0.2353 0.0230 0.0420 0.1956 0.2127 4.4469 4.4477 5.4489 5.4491 5.9494 5.9496 6.7164 6.7172 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2000-0.0000 0.2117 ( 23353 PWs) bands (ev): -43.8443 -43.8443 -43.8441 -43.8441 -19.7719 -19.7719 -19.7257 -19.7257 -10.6204 -10.6204 -10.4890 -10.4890 -7.7059 -7.7054 -7.6857 -7.6852 -5.4171 -5.4163 -5.3691 -5.3685 -2.8250 -2.8224 -2.4710 -2.4662 -1.4033 -1.3922 -1.0460 -1.0266 -0.5781 -0.5444 -0.2752 -0.2415 -0.0217 0.0160 0.2030 0.2145 4.7193 4.7265 5.5996 5.6038 6.0164 6.0366 6.5616 6.5736 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2000-0.0000-0.4233 ( 23358 PWs) bands (ev): -43.8443 -43.8443 -43.8441 -43.8441 -19.7718 -19.7718 -19.7257 -19.7257 -10.6258 -10.6258 -10.4935 -10.4935 -7.6931 -7.6930 -7.6682 -7.6682 -5.4102 -5.4098 -5.3805 -5.3800 -2.8076 -2.8063 -2.4837 -2.4814 -1.4052 -1.3995 -1.1324 -1.1142 -0.5345 -0.5067 -0.3063 -0.2649 -0.0385 0.0081 0.1964 0.2088 5.1764 5.1779 5.5155 5.5168 6.1473 6.1483 6.8046 6.8049 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2000 0.1932-0.0596 ( 23350 PWs) bands (ev): -43.8443 -43.8443 -43.8441 -43.8441 -19.7708 -19.7708 -19.7247 -19.7247 -10.5904 -10.5904 -10.4702 -10.4701 -7.7187 -7.7183 -7.7042 -7.7040 -5.4339 -5.4328 -5.3750 -5.3746 -2.8225 -2.8104 -2.4461 -2.4400 -1.4274 -1.3762 -1.0491 -1.0166 -0.6557 -0.6137 -0.4353 -0.3790 -0.1059 -0.0767 0.0880 0.1029 4.7059 4.7250 5.7132 5.7218 6.2569 6.2787 6.8842 6.8979 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2000 0.1932 0.1520 ( 23349 PWs) bands (ev): -43.8443 -43.8443 -43.8441 -43.8441 -19.7707 -19.7707 -19.7247 -19.7247 -10.5949 -10.5948 -10.4707 -10.4706 -7.7103 -7.7097 -7.6931 -7.6926 -5.4437 -5.4424 -5.3831 -5.3823 -2.8150 -2.8039 -2.4516 -2.4442 -1.4241 -1.3765 -1.0801 -1.0340 -0.6303 -0.6106 -0.4316 -0.3712 -0.1141 -0.0805 0.0833 0.0914 4.8005 4.8172 5.7970 5.8178 6.1633 6.1791 6.7582 6.7727 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2000 0.1932-0.4829 ( 23358 PWs) bands (ev): -43.8443 -43.8443 -43.8441 -43.8441 -19.7706 -19.7706 -19.7247 -19.7247 -10.5984 -10.5984 -10.4790 -10.4790 -7.6955 -7.6954 -7.6740 -7.6737 -5.4336 -5.4324 -5.3933 -5.3927 -2.7923 -2.7828 -2.4717 -2.4643 -1.4303 -1.3804 -1.1706 -1.1182 -0.6133 -0.5759 -0.4383 -0.4001 -0.1338 -0.0937 0.0574 0.0758 5.3109 5.3273 5.7396 5.7657 6.2878 6.3012 6.7111 6.7219 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2000 0.1932-0.2713 ( 23347 PWs) bands (ev): -43.8443 -43.8443 -43.8441 -43.8441 -19.7707 -19.7707 -19.7247 -19.7247 -10.5940 -10.5939 -10.4786 -10.4786 -7.7054 -7.7051 -7.6841 -7.6838 -5.4236 -5.4224 -5.3855 -5.3850 -2.8014 -2.7899 -2.4663 -2.4577 -1.4367 -1.3836 -1.1394 -1.0976 -0.6412 -0.5800 -0.4403 -0.3946 -0.1376 -0.0990 0.0787 0.0823 5.0775 5.1036 5.9611 6.0202 6.1595 6.2081 6.7786 6.7943 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2000 0.3864-0.1193 ( 23334 PWs) bands (ev): -43.8442 -43.8442 -43.8441 -43.8441 -19.7681 -19.7681 -19.7225 -19.7225 -10.5297 -10.5296 -10.4417 -10.4417 -7.7249 -7.7243 -7.7026 -7.7022 -5.4599 -5.4585 -5.4094 -5.4089 -2.7800 -2.7607 -2.4297 -2.4184 -1.5380 -1.4696 -1.3182 -1.2815 -0.7952 -0.7196 -0.5402 -0.4857 -0.3574 -0.3095 -0.0344 -0.0085 5.1799 5.1925 5.8977 5.9060 6.2631 6.2695 6.7189 6.7589 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2000 0.3864 0.0924 ( 23343 PWs) bands (ev): -43.8442 -43.8442 -43.8441 -43.8441 -19.7681 -19.7681 -19.7225 -19.7225 -10.5342 -10.5341 -10.4376 -10.4375 -7.7168 -7.7161 -7.7002 -7.6997 -5.4820 -5.4803 -5.4163 -5.4154 -2.7801 -2.7613 -2.4258 -2.4160 -1.5269 -1.4563 -1.3050 -1.2686 -0.7778 -0.7125 -0.5491 -0.4766 -0.3474 -0.3049 -0.0265 -0.0039 5.0367 5.0457 5.6398 5.6560 6.4155 6.4385 6.7090 6.7384 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2000 0.3864-0.5426 ( 23352 PWs) bands (ev): -43.8442 -43.8442 -43.8441 -43.8441 -19.7680 -19.7680 -19.7226 -19.7226 -10.5327 -10.5326 -10.4486 -10.4486 -7.7011 -7.7010 -7.6875 -7.6872 -5.4803 -5.4788 -5.4254 -5.4245 -2.7578 -2.7412 -2.4500 -2.4395 -1.5177 -1.4463 -1.3397 -1.2782 -0.8025 -0.7215 -0.5690 -0.4811 -0.3277 -0.2808 -0.0887 -0.0463 5.1732 5.1828 5.6284 5.6526 6.6054 6.6153 6.8364 6.9000 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2000 0.3864-0.3309 ( 23349 PWs) bands (ev): -43.8442 -43.8442 -43.8441 -43.8441 -19.7680 -19.7680 -19.7225 -19.7225 -10.5275 -10.5274 -10.4534 -10.4534 -7.7100 -7.7098 -7.6893 -7.6892 -5.4562 -5.4548 -5.4203 -5.4199 -2.7574 -2.7404 -2.4542 -2.4419 -1.5288 -1.4609 -1.3534 -1.2916 -0.8166 -0.7298 -0.5649 -0.4909 -0.3271 -0.2913 -0.0852 -0.0597 5.3410 5.3619 5.8199 5.8376 6.5515 6.5805 6.7994 6.8525 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2000 0.5797-0.1789 ( 23360 PWs) bands (ev): -43.8442 -43.8442 -43.8441 -43.8441 -19.7659 -19.7659 -19.7208 -19.7208 -10.4663 -10.4662 -10.4317 -10.4317 -7.7297 -7.7291 -7.7021 -7.7016 -5.4759 -5.4750 -5.4402 -5.4400 -2.7454 -2.7340 -2.4413 -2.4280 -1.6489 -1.6242 -1.5596 -1.5156 -0.7877 -0.7504 -0.6154 -0.5886 -0.3560 -0.3182 -0.1692 -0.1298 5.4618 5.4689 5.8096 5.8164 5.9104 5.9292 6.4755 6.4981 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2000 0.5797 0.0328 ( 23367 PWs) bands (ev): -43.8442 -43.8442 -43.8441 -43.8441 -19.7659 -19.7659 -19.7208 -19.7208 -10.4733 -10.4733 -10.4244 -10.4244 -7.7207 -7.7202 -7.7017 -7.7013 -5.5019 -5.5004 -5.4445 -5.4438 -2.7467 -2.7356 -2.4312 -2.4257 -1.6346 -1.6111 -1.5435 -1.5110 -0.7794 -0.7399 -0.6145 -0.5686 -0.3629 -0.3248 -0.1419 -0.1191 5.1366 5.1571 5.5246 5.5405 6.1462 6.1569 6.6178 6.6383 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2000 0.5797-0.6022 ( 23351 PWs) bands (ev): -43.8442 -43.8442 -43.8441 -43.8441 -19.7659 -19.7659 -19.7208 -19.7208 -10.4697 -10.4696 -10.4321 -10.4321 -7.7049 -7.7048 -7.6998 -7.6998 -5.5146 -5.5130 -5.4526 -5.4516 -2.7358 -2.7243 -2.4450 -2.4371 -1.6163 -1.5869 -1.5400 -1.5138 -0.7810 -0.7456 -0.6209 -0.5746 -0.3453 -0.3019 -0.1801 -0.1317 4.9816 4.9852 5.3986 5.4096 6.5037 6.5194 6.6859 6.7279 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2000 0.5797-0.3905 ( 23356 PWs) bands (ev): -43.8442 -43.8442 -43.8441 -43.8441 -19.7659 -19.7659 -19.7208 -19.7208 -10.4583 -10.4582 -10.4437 -10.4437 -7.7173 -7.7170 -7.6971 -7.6968 -5.4900 -5.4888 -5.4468 -5.4463 -2.7326 -2.7239 -2.4512 -2.4441 -1.6382 -1.6059 -1.5515 -1.5117 -0.7819 -0.7535 -0.6296 -0.5996 -0.3035 -0.2853 -0.2220 -0.1681 5.1841 5.1968 5.6381 5.6425 6.2765 6.2949 6.6474 6.6584 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4000-0.0000-0.0000 ( 23323 PWs) bands (ev): -43.8442 -43.8442 -43.8442 -43.8442 -19.7576 -19.7576 -19.7399 -19.7399 -10.5752 -10.5752 -10.5255 -10.5255 -7.7150 -7.7148 -7.7115 -7.7113 -5.4061 -5.4059 -5.3829 -5.3828 -2.6726 -2.6708 -2.5288 -2.5287 -1.3185 -1.3152 -1.1770 -1.1640 -0.5020 -0.4603 -0.3304 -0.2839 -0.0605 -0.0166 0.0633 0.1044 5.1187 5.1201 5.4926 5.4929 6.1618 6.1634 6.5843 6.5844 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4000-0.0000 0.2117 ( 23367 PWs) bands (ev): -43.8442 -43.8442 -43.8442 -43.8442 -19.7576 -19.7576 -19.7399 -19.7399 -10.5805 -10.5805 -10.5303 -10.5303 -7.7016 -7.7014 -7.6937 -7.6935 -5.4062 -5.4059 -5.3878 -5.3876 -2.6750 -2.6729 -2.5277 -2.5261 -1.3805 -1.3755 -1.2418 -1.2279 -0.4733 -0.4278 -0.3429 -0.3033 -0.0123 0.0278 0.0972 0.1315 5.1988 5.2095 5.5807 5.5952 6.3313 6.3457 6.5452 6.5648 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4000-0.0000-0.4233 ( 23380 PWs) bands (ev): -43.8442 -43.8442 -43.8442 -43.8442 -19.7575 -19.7575 -19.7399 -19.7399 -10.5857 -10.5857 -10.5352 -10.5352 -7.6868 -7.6867 -7.6770 -7.6770 -5.4053 -5.4046 -5.3942 -5.3934 -2.6764 -2.6762 -2.5262 -2.5238 -1.4373 -1.4332 -1.2991 -1.2886 -0.4440 -0.3912 -0.3656 -0.3217 0.0382 0.0866 0.1092 0.1484 5.3580 5.3588 5.6434 5.6450 6.4794 6.4825 6.5995 6.6052 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4000 0.1932-0.0596 ( 23320 PWs) bands (ev): -43.8442 -43.8442 -43.8442 -43.8442 -19.7565 -19.7565 -19.7389 -19.7389 -10.5530 -10.5530 -10.5071 -10.5071 -7.7176 -7.7172 -7.7117 -7.7113 -5.4201 -5.4191 -5.3968 -5.3962 -2.6801 -2.6653 -2.5356 -2.5235 -1.3884 -1.3504 -1.2146 -1.1869 -0.6003 -0.5567 -0.3492 -0.3118 -0.1938 -0.1716 -0.0082 0.0144 5.2850 5.3147 5.6856 5.7160 6.4678 6.4841 6.7436 6.7693 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4000 0.1932 0.1520 ( 23342 PWs) bands (ev): -43.8442 -43.8442 -43.8442 -43.8442 -19.7565 -19.7565 -19.7389 -19.7389 -10.5564 -10.5564 -10.5089 -10.5089 -7.7077 -7.7072 -7.7007 -7.7002 -5.4300 -5.4291 -5.4058 -5.4052 -2.6796 -2.6660 -2.5344 -2.5220 -1.4012 -1.3617 -1.2383 -1.1993 -0.5911 -0.5595 -0.3481 -0.3300 -0.1673 -0.1458 0.0079 0.0282 5.2947 5.3195 5.7661 5.8033 6.4666 6.4999 6.6339 6.6602 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4000 0.1932-0.4829 ( 23365 PWs) bands (ev): -43.8442 -43.8442 -43.8442 -43.8442 -19.7564 -19.7564 -19.7389 -19.7389 -10.5615 -10.5614 -10.5158 -10.5158 -7.6912 -7.6911 -7.6824 -7.6822 -5.4266 -5.4255 -5.4099 -5.4090 -2.6766 -2.6642 -2.5368 -2.5236 -1.4568 -1.4129 -1.3077 -1.2651 -0.6042 -0.5717 -0.3695 -0.3491 -0.1118 -0.0979 0.0562 0.0657 5.5888 5.6125 5.9463 5.9863 6.5110 6.5332 6.5972 6.6020 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4000 0.1932-0.2713 ( 23352 PWs) bands (ev): -43.8442 -43.8442 -43.8442 -43.8442 -19.7564 -19.7564 -19.7389 -19.7389 -10.5581 -10.5580 -10.5140 -10.5140 -7.7018 -7.7016 -7.6930 -7.6928 -5.4165 -5.4153 -5.4008 -5.4002 -2.6775 -2.6632 -2.5381 -2.5249 -1.4445 -1.4015 -1.2879 -1.2535 -0.6131 -0.5711 -0.3633 -0.3408 -0.1386 -0.1211 0.0454 0.0538 5.5220 5.5557 5.8850 5.9267 6.5375 6.5687 6.7590 6.7764 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4000 0.3864-0.1193 ( 23328 PWs) bands (ev): -43.8442 -43.8442 -43.8441 -43.8441 -19.7540 -19.7540 -19.7366 -19.7366 -10.5002 -10.5002 -10.4666 -10.4666 -7.7227 -7.7220 -7.7137 -7.7131 -5.4494 -5.4481 -5.4288 -5.4280 -2.7000 -2.6790 -2.5658 -2.5470 -1.5147 -1.4943 -1.3331 -1.3097 -0.7784 -0.7291 -0.4611 -0.4325 -0.3131 -0.2935 -0.0957 -0.0766 5.4572 5.4765 5.8535 5.8737 6.6869 6.7080 6.8184 6.8572 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4000 0.3864 0.0924 ( 23327 PWs) bands (ev): -43.8442 -43.8442 -43.8441 -43.8441 -19.7540 -19.7540 -19.7366 -19.7366 -10.5023 -10.5022 -10.4653 -10.4652 -7.7161 -7.7152 -7.7090 -7.7082 -5.4672 -5.4656 -5.4408 -5.4398 -2.6982 -2.6787 -2.5611 -2.5446 -1.5016 -1.4773 -1.3191 -1.2960 -0.7609 -0.7217 -0.4568 -0.4193 -0.3148 -0.3000 -0.0983 -0.0861 5.3090 5.3167 5.7237 5.7414 6.6263 6.6446 6.8772 6.9132 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4000 0.3864-0.5426 ( 23333 PWs) bands (ev): -43.8442 -43.8442 -43.8441 -43.8441 -19.7539 -19.7539 -19.7366 -19.7366 -10.5045 -10.5044 -10.4723 -10.4722 -7.7013 -7.7011 -7.6950 -7.6948 -5.4696 -5.4680 -5.4470 -5.4458 -2.6864 -2.6679 -2.5696 -2.5529 -1.5068 -1.4850 -1.3399 -1.3126 -0.8125 -0.7668 -0.5022 -0.4633 -0.2739 -0.2594 -0.0746 -0.0541 5.6156 5.6288 5.9634 6.0071 6.4405 6.4455 6.6582 6.6778 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4000 0.3864-0.3309 ( 23338 PWs) bands (ev): -43.8442 -43.8442 -43.8441 -43.8441 -19.7539 -19.7539 -19.7366 -19.7366 -10.5022 -10.5022 -10.4739 -10.4738 -7.7083 -7.7081 -7.6996 -7.6994 -5.4512 -5.4497 -5.4353 -5.4345 -2.6881 -2.6681 -2.5743 -2.5556 -1.5194 -1.5032 -1.3537 -1.3274 -0.8270 -0.7739 -0.5082 -0.4734 -0.2711 -0.2557 -0.0662 -0.0504 5.8738 5.9237 6.0860 6.1364 6.4975 6.5133 6.6875 6.7057 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4000 0.5797-0.1789 ( 23330 PWs) bands (ev): -43.8441 -43.8441 -43.8441 -43.8441 -19.7520 -19.7520 -19.7347 -19.7347 -10.4515 -10.4514 -10.4382 -10.4382 -7.7268 -7.7259 -7.7162 -7.7154 -5.4704 -5.4695 -5.4560 -5.4557 -2.7276 -2.7149 -2.6232 -2.6093 -1.5875 -1.5709 -1.5058 -1.4730 -0.7522 -0.7318 -0.6076 -0.5928 -0.2941 -0.2674 -0.1867 -0.1486 5.5501 5.5683 5.9661 5.9803 6.3582 6.3722 6.5394 6.5559 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4000 0.5797 0.0328 ( 23344 PWs) bands (ev): -43.8442 -43.8442 -43.8441 -43.8441 -19.7520 -19.7520 -19.7347 -19.7347 -10.4543 -10.4542 -10.4355 -10.4355 -7.7203 -7.7196 -7.7129 -7.7123 -5.4896 -5.4878 -5.4674 -5.4661 -2.7243 -2.7144 -2.6136 -2.6056 -1.5791 -1.5621 -1.4860 -1.4636 -0.7343 -0.7133 -0.6014 -0.5788 -0.2962 -0.2798 -0.1861 -0.1593 5.3214 5.3352 5.6396 5.6440 6.5217 6.5405 6.7395 6.7732 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4000 0.5797-0.6022 ( 23330 PWs) bands (ev): -43.8442 -43.8442 -43.8441 -43.8441 -19.7519 -19.7519 -19.7347 -19.7347 -10.4540 -10.4540 -10.4396 -10.4396 -7.7091 -7.7089 -7.7065 -7.7064 -5.5011 -5.4990 -5.4773 -5.4755 -2.7154 -2.7031 -2.6179 -2.6074 -1.5662 -1.5425 -1.4883 -1.4617 -0.7503 -0.7320 -0.6042 -0.5790 -0.3086 -0.2747 -0.1902 -0.1535 5.4329 5.4408 5.6008 5.6204 6.4462 6.4535 6.5954 6.6153 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4000 0.5797-0.3905 ( 23340 PWs) bands (ev): -43.8442 -43.8442 -43.8441 -43.8441 -19.7519 -19.7519 -19.7347 -19.7347 -10.4496 -10.4496 -10.4440 -10.4440 -7.7167 -7.7163 -7.7089 -7.7085 -5.4825 -5.4810 -5.4654 -5.4644 -2.7158 -2.7069 -2.6233 -2.6150 -1.5763 -1.5511 -1.5080 -1.4697 -0.7685 -0.7516 -0.6153 -0.5982 -0.2948 -0.2726 -0.1763 -0.1427 5.6084 5.6389 5.8122 5.8256 6.4717 6.4860 6.5702 6.5835 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2000-0.0000-0.2117 ( 23353 PWs) bands (ev): -43.8443 -43.8443 -43.8441 -43.8441 -19.7719 -19.7719 -19.7257 -19.7257 -10.6204 -10.6204 -10.4890 -10.4890 -7.7059 -7.7054 -7.6857 -7.6852 -5.4171 -5.4163 -5.3691 -5.3685 -2.8250 -2.8224 -2.4710 -2.4662 -1.4033 -1.3922 -1.0460 -1.0266 -0.5781 -0.5444 -0.2752 -0.2415 -0.0217 0.0160 0.2030 0.2145 4.7193 4.7265 5.5996 5.6038 6.0164 6.0366 6.5616 6.5736 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2000-0.1932 0.0596 ( 23350 PWs) bands (ev): -43.8443 -43.8443 -43.8441 -43.8441 -19.7708 -19.7708 -19.7247 -19.7247 -10.5904 -10.5904 -10.4702 -10.4701 -7.7187 -7.7183 -7.7042 -7.7040 -5.4339 -5.4328 -5.3750 -5.3746 -2.8225 -2.8104 -2.4461 -2.4400 -1.4274 -1.3762 -1.0491 -1.0166 -0.6557 -0.6137 -0.4353 -0.3790 -0.1059 -0.0767 0.0880 0.1029 4.7059 4.7250 5.7132 5.7218 6.2569 6.2787 6.8842 6.8979 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2000-0.1932-0.1520 ( 23349 PWs) bands (ev): -43.8443 -43.8443 -43.8441 -43.8441 -19.7707 -19.7707 -19.7247 -19.7247 -10.5949 -10.5948 -10.4707 -10.4706 -7.7103 -7.7097 -7.6931 -7.6926 -5.4437 -5.4424 -5.3831 -5.3823 -2.8150 -2.8039 -2.4516 -2.4442 -1.4241 -1.3765 -1.0801 -1.0340 -0.6303 -0.6106 -0.4316 -0.3712 -0.1141 -0.0805 0.0833 0.0914 4.8005 4.8172 5.7970 5.8178 6.1633 6.1791 6.7582 6.7727 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2000-0.1932 0.4829 ( 23358 PWs) bands (ev): -43.8443 -43.8443 -43.8441 -43.8441 -19.7706 -19.7706 -19.7247 -19.7247 -10.5984 -10.5984 -10.4790 -10.4790 -7.6955 -7.6954 -7.6740 -7.6737 -5.4336 -5.4324 -5.3933 -5.3927 -2.7923 -2.7828 -2.4717 -2.4643 -1.4303 -1.3804 -1.1706 -1.1182 -0.6133 -0.5759 -0.4383 -0.4001 -0.1338 -0.0937 0.0574 0.0758 5.3109 5.3273 5.7396 5.7657 6.2878 6.3012 6.7111 6.7219 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2000-0.1932 0.2713 ( 23347 PWs) bands (ev): -43.8443 -43.8443 -43.8441 -43.8441 -19.7707 -19.7707 -19.7247 -19.7247 -10.5940 -10.5939 -10.4786 -10.4786 -7.7054 -7.7051 -7.6841 -7.6838 -5.4236 -5.4224 -5.3855 -5.3850 -2.8014 -2.7899 -2.4663 -2.4577 -1.4367 -1.3836 -1.1394 -1.0976 -0.6412 -0.5800 -0.4403 -0.3946 -0.1376 -0.0990 0.0787 0.0823 5.0775 5.1036 5.9611 6.0202 6.1595 6.2081 6.7786 6.7943 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2000-0.3864 0.1193 ( 23334 PWs) bands (ev): -43.8442 -43.8442 -43.8441 -43.8441 -19.7681 -19.7681 -19.7225 -19.7225 -10.5297 -10.5296 -10.4417 -10.4417 -7.7249 -7.7243 -7.7026 -7.7022 -5.4599 -5.4585 -5.4094 -5.4089 -2.7800 -2.7607 -2.4297 -2.4184 -1.5380 -1.4696 -1.3182 -1.2815 -0.7952 -0.7196 -0.5402 -0.4857 -0.3574 -0.3095 -0.0344 -0.0085 5.1799 5.1925 5.8977 5.9060 6.2631 6.2695 6.7189 6.7589 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2000-0.3864-0.0924 ( 23343 PWs) bands (ev): -43.8442 -43.8442 -43.8441 -43.8441 -19.7681 -19.7681 -19.7225 -19.7225 -10.5342 -10.5341 -10.4376 -10.4375 -7.7168 -7.7161 -7.7002 -7.6997 -5.4820 -5.4803 -5.4163 -5.4154 -2.7801 -2.7613 -2.4258 -2.4160 -1.5269 -1.4563 -1.3050 -1.2686 -0.7778 -0.7125 -0.5491 -0.4766 -0.3474 -0.3049 -0.0265 -0.0039 5.0367 5.0457 5.6398 5.6560 6.4155 6.4385 6.7090 6.7384 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2000-0.3864 0.5426 ( 23352 PWs) bands (ev): -43.8442 -43.8442 -43.8441 -43.8441 -19.7680 -19.7680 -19.7226 -19.7226 -10.5327 -10.5326 -10.4486 -10.4486 -7.7011 -7.7010 -7.6875 -7.6872 -5.4803 -5.4788 -5.4254 -5.4245 -2.7578 -2.7412 -2.4500 -2.4395 -1.5177 -1.4463 -1.3397 -1.2782 -0.8025 -0.7215 -0.5690 -0.4811 -0.3277 -0.2808 -0.0887 -0.0463 5.1732 5.1828 5.6284 5.6526 6.6054 6.6153 6.8364 6.9000 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2000-0.3864 0.3309 ( 23349 PWs) bands (ev): -43.8442 -43.8442 -43.8441 -43.8441 -19.7680 -19.7680 -19.7225 -19.7225 -10.5275 -10.5274 -10.4534 -10.4534 -7.7100 -7.7098 -7.6893 -7.6892 -5.4562 -5.4548 -5.4203 -5.4199 -2.7574 -2.7404 -2.4542 -2.4419 -1.5288 -1.4609 -1.3534 -1.2916 -0.8166 -0.7298 -0.5649 -0.4909 -0.3271 -0.2913 -0.0852 -0.0597 5.3410 5.3619 5.8199 5.8376 6.5515 6.5805 6.7994 6.8526 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2000-0.5797 0.1789 ( 23360 PWs) bands (ev): -43.8442 -43.8442 -43.8441 -43.8441 -19.7659 -19.7659 -19.7208 -19.7208 -10.4663 -10.4662 -10.4317 -10.4317 -7.7297 -7.7291 -7.7021 -7.7016 -5.4759 -5.4750 -5.4402 -5.4400 -2.7454 -2.7340 -2.4413 -2.4280 -1.6489 -1.6242 -1.5596 -1.5156 -0.7877 -0.7504 -0.6154 -0.5886 -0.3560 -0.3182 -0.1692 -0.1298 5.4618 5.4689 5.8096 5.8164 5.9104 5.9292 6.4755 6.4981 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2000-0.5797-0.0328 ( 23367 PWs) bands (ev): -43.8442 -43.8442 -43.8441 -43.8441 -19.7659 -19.7659 -19.7208 -19.7208 -10.4733 -10.4733 -10.4244 -10.4244 -7.7207 -7.7202 -7.7017 -7.7013 -5.5019 -5.5004 -5.4445 -5.4438 -2.7467 -2.7356 -2.4312 -2.4257 -1.6346 -1.6111 -1.5435 -1.5110 -0.7794 -0.7399 -0.6145 -0.5686 -0.3629 -0.3248 -0.1419 -0.1191 5.1366 5.1571 5.5246 5.5405 6.1462 6.1569 6.6178 6.6383 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2000-0.5797 0.6022 ( 23351 PWs) bands (ev): -43.8442 -43.8442 -43.8441 -43.8441 -19.7659 -19.7659 -19.7208 -19.7208 -10.4697 -10.4696 -10.4321 -10.4321 -7.7049 -7.7048 -7.6998 -7.6998 -5.5146 -5.5130 -5.4526 -5.4516 -2.7358 -2.7243 -2.4450 -2.4371 -1.6163 -1.5869 -1.5400 -1.5138 -0.7810 -0.7456 -0.6209 -0.5746 -0.3453 -0.3019 -0.1801 -0.1317 4.9816 4.9852 5.3986 5.4096 6.5037 6.5194 6.6859 6.7279 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2000-0.5797 0.3905 ( 23356 PWs) bands (ev): -43.8442 -43.8442 -43.8441 -43.8441 -19.7659 -19.7659 -19.7208 -19.7208 -10.4583 -10.4582 -10.4437 -10.4437 -7.7173 -7.7170 -7.6971 -7.6968 -5.4900 -5.4888 -5.4468 -5.4463 -2.7326 -2.7239 -2.4512 -2.4441 -1.6382 -1.6059 -1.5515 -1.5117 -0.7819 -0.7535 -0.6296 -0.5996 -0.3035 -0.2853 -0.2220 -0.1681 5.1841 5.1968 5.6381 5.6425 6.2765 6.2949 6.6474 6.6584 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4000-0.0000-0.2117 ( 23367 PWs) bands (ev): -43.8442 -43.8442 -43.8442 -43.8442 -19.7576 -19.7576 -19.7399 -19.7399 -10.5805 -10.5805 -10.5303 -10.5303 -7.7016 -7.7014 -7.6937 -7.6935 -5.4062 -5.4059 -5.3878 -5.3876 -2.6750 -2.6729 -2.5277 -2.5261 -1.3805 -1.3755 -1.2418 -1.2279 -0.4733 -0.4278 -0.3429 -0.3033 -0.0123 0.0278 0.0972 0.1315 5.1988 5.2095 5.5807 5.5952 6.3313 6.3457 6.5452 6.5648 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4000-0.1932 0.0596 ( 23320 PWs) bands (ev): -43.8442 -43.8442 -43.8442 -43.8442 -19.7565 -19.7565 -19.7389 -19.7389 -10.5530 -10.5530 -10.5071 -10.5071 -7.7176 -7.7172 -7.7117 -7.7113 -5.4201 -5.4191 -5.3968 -5.3962 -2.6801 -2.6653 -2.5356 -2.5235 -1.3884 -1.3504 -1.2146 -1.1869 -0.6003 -0.5567 -0.3492 -0.3118 -0.1938 -0.1716 -0.0082 0.0144 5.2850 5.3147 5.6856 5.7160 6.4678 6.4841 6.7436 6.7693 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4000-0.1932-0.1520 ( 23342 PWs) bands (ev): -43.8442 -43.8442 -43.8442 -43.8442 -19.7565 -19.7565 -19.7389 -19.7389 -10.5564 -10.5564 -10.5089 -10.5089 -7.7077 -7.7072 -7.7007 -7.7002 -5.4300 -5.4291 -5.4058 -5.4052 -2.6796 -2.6660 -2.5344 -2.5220 -1.4012 -1.3617 -1.2383 -1.1993 -0.5911 -0.5595 -0.3481 -0.3300 -0.1673 -0.1458 0.0079 0.0282 5.2947 5.3195 5.7661 5.8033 6.4666 6.4999 6.6340 6.6602 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4000-0.1932 0.4829 ( 23365 PWs) bands (ev): -43.8442 -43.8442 -43.8442 -43.8442 -19.7564 -19.7564 -19.7389 -19.7389 -10.5615 -10.5614 -10.5158 -10.5158 -7.6912 -7.6911 -7.6824 -7.6822 -5.4266 -5.4255 -5.4099 -5.4090 -2.6766 -2.6642 -2.5368 -2.5236 -1.4568 -1.4129 -1.3077 -1.2651 -0.6042 -0.5717 -0.3695 -0.3491 -0.1118 -0.0979 0.0562 0.0657 5.5888 5.6125 5.9463 5.9863 6.5110 6.5332 6.5972 6.6020 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4000-0.1932 0.2713 ( 23352 PWs) bands (ev): -43.8442 -43.8442 -43.8442 -43.8442 -19.7564 -19.7564 -19.7389 -19.7389 -10.5581 -10.5580 -10.5140 -10.5140 -7.7018 -7.7016 -7.6930 -7.6928 -5.4165 -5.4153 -5.4008 -5.4002 -2.6775 -2.6632 -2.5381 -2.5249 -1.4445 -1.4015 -1.2879 -1.2535 -0.6131 -0.5711 -0.3633 -0.3408 -0.1386 -0.1211 0.0454 0.0538 5.5220 5.5557 5.8850 5.9267 6.5375 6.5687 6.7590 6.7764 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4000-0.3864 0.1193 ( 23328 PWs) bands (ev): -43.8442 -43.8442 -43.8441 -43.8441 -19.7540 -19.7540 -19.7366 -19.7366 -10.5002 -10.5002 -10.4666 -10.4666 -7.7227 -7.7220 -7.7137 -7.7131 -5.4494 -5.4481 -5.4288 -5.4280 -2.7000 -2.6790 -2.5658 -2.5470 -1.5147 -1.4943 -1.3331 -1.3097 -0.7784 -0.7291 -0.4611 -0.4325 -0.3131 -0.2935 -0.0957 -0.0766 5.4572 5.4765 5.8535 5.8737 6.6869 6.7080 6.8184 6.8572 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4000-0.3864-0.0924 ( 23327 PWs) bands (ev): -43.8442 -43.8442 -43.8441 -43.8441 -19.7540 -19.7540 -19.7366 -19.7366 -10.5023 -10.5022 -10.4653 -10.4652 -7.7161 -7.7152 -7.7090 -7.7082 -5.4672 -5.4656 -5.4408 -5.4398 -2.6982 -2.6787 -2.5611 -2.5446 -1.5016 -1.4774 -1.3191 -1.2960 -0.7609 -0.7217 -0.4568 -0.4193 -0.3148 -0.3000 -0.0983 -0.0861 5.3090 5.3167 5.7237 5.7414 6.6263 6.6446 6.8772 6.9132 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4000-0.3864 0.5426 ( 23333 PWs) bands (ev): -43.8442 -43.8442 -43.8441 -43.8441 -19.7539 -19.7539 -19.7366 -19.7366 -10.5045 -10.5044 -10.4723 -10.4722 -7.7013 -7.7011 -7.6950 -7.6948 -5.4696 -5.4680 -5.4470 -5.4458 -2.6864 -2.6679 -2.5696 -2.5529 -1.5068 -1.4850 -1.3399 -1.3126 -0.8125 -0.7668 -0.5022 -0.4633 -0.2739 -0.2594 -0.0746 -0.0541 5.6156 5.6288 5.9634 6.0071 6.4405 6.4455 6.6582 6.6778 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4000-0.3864 0.3309 ( 23338 PWs) bands (ev): -43.8442 -43.8442 -43.8441 -43.8441 -19.7539 -19.7539 -19.7366 -19.7366 -10.5022 -10.5022 -10.4739 -10.4738 -7.7083 -7.7081 -7.6996 -7.6994 -5.4512 -5.4497 -5.4353 -5.4345 -2.6881 -2.6681 -2.5743 -2.5556 -1.5194 -1.5032 -1.3537 -1.3274 -0.8270 -0.7739 -0.5082 -0.4734 -0.2711 -0.2557 -0.0662 -0.0504 5.8738 5.9237 6.0860 6.1364 6.4975 6.5133 6.6875 6.7057 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4000-0.5797 0.1789 ( 23330 PWs) bands (ev): -43.8441 -43.8441 -43.8441 -43.8441 -19.7520 -19.7520 -19.7347 -19.7347 -10.4515 -10.4514 -10.4382 -10.4382 -7.7268 -7.7259 -7.7162 -7.7154 -5.4704 -5.4695 -5.4560 -5.4557 -2.7276 -2.7149 -2.6232 -2.6093 -1.5875 -1.5709 -1.5058 -1.4730 -0.7522 -0.7318 -0.6076 -0.5928 -0.2941 -0.2674 -0.1867 -0.1486 5.5501 5.5683 5.9661 5.9803 6.3582 6.3722 6.5394 6.5559 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4000-0.5797-0.0328 ( 23344 PWs) bands (ev): -43.8442 -43.8442 -43.8441 -43.8441 -19.7520 -19.7520 -19.7347 -19.7347 -10.4543 -10.4542 -10.4355 -10.4355 -7.7203 -7.7196 -7.7129 -7.7123 -5.4896 -5.4878 -5.4674 -5.4661 -2.7243 -2.7144 -2.6136 -2.6056 -1.5791 -1.5621 -1.4860 -1.4636 -0.7343 -0.7133 -0.6014 -0.5788 -0.2962 -0.2798 -0.1861 -0.1593 5.3214 5.3352 5.6396 5.6440 6.5217 6.5405 6.7395 6.7732 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4000-0.5797 0.6022 ( 23330 PWs) bands (ev): -43.8442 -43.8442 -43.8441 -43.8441 -19.7519 -19.7519 -19.7347 -19.7347 -10.4540 -10.4540 -10.4396 -10.4396 -7.7091 -7.7089 -7.7065 -7.7064 -5.5011 -5.4990 -5.4773 -5.4755 -2.7154 -2.7031 -2.6179 -2.6074 -1.5662 -1.5425 -1.4883 -1.4617 -0.7503 -0.7320 -0.6042 -0.5790 -0.3086 -0.2747 -0.1902 -0.1535 5.4329 5.4408 5.6008 5.6204 6.4462 6.4535 6.5954 6.6153 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4000-0.5797 0.3905 ( 23340 PWs) bands (ev): -43.8442 -43.8442 -43.8441 -43.8441 -19.7519 -19.7519 -19.7347 -19.7347 -10.4496 -10.4496 -10.4440 -10.4440 -7.7167 -7.7163 -7.7089 -7.7085 -5.4825 -5.4810 -5.4654 -5.4644 -2.7158 -2.7069 -2.6233 -2.6150 -1.5763 -1.5511 -1.5080 -1.4697 -0.7685 -0.7516 -0.6153 -0.5982 -0.2948 -0.2726 -0.1763 -0.1427 5.6084 5.6389 5.8122 5.8256 6.4717 6.4860 6.5702 6.5835 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 the Fermi energy is 0.6770 ev ! total energy = -143.87485824 Ry Harris-Foulkes estimate = -143.87485824 Ry estimated scf accuracy < 6.9E-10 Ry The total energy is the sum of the following terms: one-electron contribution = -69.03543467 Ry hartree contribution = 42.69917853 Ry xc contribution = -55.76135445 Ry ewald contribution = -61.77724765 Ry smearing contrib. (-TS) = -0.00000000 Ry convergence has been achieved in 9 iterations Writing output data file LiH3IN.save init_run : 24.61s CPU 13.00s WALL ( 1 calls) electrons : 461.77s CPU 258.80s WALL ( 1 calls) Called by init_run: wfcinit : 22.56s CPU 11.63s WALL ( 1 calls) potinit : 0.45s CPU 0.33s WALL ( 1 calls) Called by electrons: c_bands : 382.47s CPU 217.24s WALL ( 9 calls) sum_band : 76.10s CPU 39.64s WALL ( 9 calls) v_of_rho : 0.22s CPU 0.11s WALL ( 10 calls) v_h : 0.03s CPU 0.01s WALL ( 10 calls) v_xc : 0.20s CPU 0.10s WALL ( 10 calls) newd : 2.81s CPU 1.73s WALL ( 10 calls) mix_rho : 0.25s CPU 0.14s WALL ( 9 calls) Called by c_bands: init_us_2 : 2.98s CPU 1.54s WALL ( 1349 calls) cegterg : 358.50s CPU 204.91s WALL ( 639 calls) Called by sum_band: sum_band:bec : 5.43s CPU 2.75s WALL ( 639 calls) addusdens : 1.77s CPU 1.16s WALL ( 9 calls) Called by *egterg: h_psi : 288.50s CPU 161.76s WALL ( 2682 calls) s_psi : 14.22s CPU 7.66s WALL ( 2682 calls) g_psi : 0.72s CPU 0.41s WALL ( 1972 calls) cdiaghg : 25.97s CPU 16.63s WALL ( 2611 calls) cegterg:over : 14.29s CPU 8.68s WALL ( 1972 calls) cegterg:upda : 14.21s CPU 8.22s WALL ( 1972 calls) cegterg:last : 3.32s CPU 2.47s WALL ( 639 calls) cdiaghg:chol : 1.57s CPU 1.06s WALL ( 2611 calls) cdiaghg:inve : 0.58s CPU 0.44s WALL ( 2611 calls) cdiaghg:para : 1.38s CPU 0.93s WALL ( 5222 calls) Called by h_psi: h_psi:vloc : 256.67s CPU 144.21s WALL ( 2682 calls) h_psi:vnl : 30.64s CPU 16.89s WALL ( 2682 calls) add_vuspsi : 15.48s CPU 8.48s WALL ( 2682 calls) General routines calbec : 20.57s CPU 11.21s WALL ( 3321 calls) fft : 0.54s CPU 0.26s WALL ( 186 calls) fftw : 300.35s CPU 166.29s WALL ( 378668 calls) Parallel routines fft_scatter : 112.22s CPU 62.67s WALL ( 378854 calls) PWSCF : 8m18.21s CPU 4m46.81s WALL This run was terminated on: 2:39:37 12Feb2017 =------------------------------------------------------------------------------= JOB DONE. =------------------------------------------------------------------------------=