Program PWSCF v.5.3.0 (svn rev. 11974) starts on 5Jan2017 at 18:52:29 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 K.rel-pbe-spn-rrkjus_psl.1.0.0.UPF: wavefunction(s) 3S 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 45 25 7 2018 859 137 Max 47 26 8 2021 885 144 Sum 1635 931 277 72671 31525 5049 bravais-lattice index = 14 lattice parameter (alat) = 7.3775 a.u. unit-cell volume = 748.0165 (a.u.)^3 number of atoms/cell = 8 number of atomic types = 3 number of electrons = 32.00 number of Kohn-Sham states= 40 kinetic-energy cutoff = 46.0000 Ry charge density cutoff = 321.0000 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)= 7.377490 celldm(2)= 1.174693 celldm(3)= 1.594006 celldm(4)= 0.101056 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 1.174693 0.000000 ) a(3) = ( 0.000000 0.161084 1.585846 ) reciprocal axes: (cart. coord. in units 2 pi/alat) b(1) = ( 1.000000 -0.000000 -0.000000 ) b(2) = ( 0.000000 0.851287 -0.086471 ) b(3) = ( 0.000000 0.000000 0.630578 ) 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 K read from file: /users/gautes/Pseudo/K.rel-pbe-spn-rrkjus_psl.1.0.0.UPF MD5 check sum: 3dd1b7807415f540a701f2a402ca1bb0 Pseudo is Ultrasoft + core correction, Zval = 9.0 Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9656 Using radial grid of 1165 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. # 3 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) K 9.00 39.09830 K( 1.00) N 5.00 14.00670 N( 1.00) 2 Sym. Ops., with inversion, found (note: 2 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 inversion 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 ) double point group C_i (-1) there are 4 classes and 2 irreducible representations the character table: E -E i -i G_2+ 1.00 -1.00 1.00 -1.00 G_2- 1.00 -1.00 -1.00 1.00 the symmetry operations in each class and the name of the first element: E 1 identity -E -1 identity E i 2 inversion -i -2 inversion E Cartesian axes number of k points= 62 Fermi-Dirac smearing, width (Ry)= 0.0010 cart. coord. in units 2pi/alat k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0083333 k( 2) = ( 0.0000000 0.0000000 0.1576446), wk = 0.0166667 k( 3) = ( 0.0000000 0.0000000 -0.3152891), wk = 0.0083333 k( 4) = ( 0.0000000 0.1702573 -0.0172941), wk = 0.0166667 k( 5) = ( 0.0000000 0.1702573 0.1403505), wk = 0.0166667 k( 6) = ( 0.0000000 0.1702573 -0.3325832), wk = 0.0166667 k( 7) = ( 0.0000000 0.1702573 -0.1749387), wk = 0.0166667 k( 8) = ( 0.0000000 0.3405146 -0.0345882), wk = 0.0166667 k( 9) = ( 0.0000000 0.3405146 0.1230564), wk = 0.0166667 k( 10) = ( 0.0000000 0.3405146 -0.3498773), wk = 0.0166667 k( 11) = ( 0.0000000 0.3405146 -0.1922328), wk = 0.0166667 k( 12) = ( 0.1666667 -0.0000000 -0.0000000), wk = 0.0166667 k( 13) = ( 0.1666667 -0.0000000 0.1576446), wk = 0.0166667 k( 14) = ( 0.1666667 -0.0000000 -0.3152891), wk = 0.0166667 k( 15) = ( 0.1666667 0.1702573 -0.0172941), wk = 0.0166667 k( 16) = ( 0.1666667 0.1702573 0.1403505), wk = 0.0166667 k( 17) = ( 0.1666667 0.1702573 -0.3325832), wk = 0.0166667 k( 18) = ( 0.1666667 0.1702573 -0.1749387), wk = 0.0166667 k( 19) = ( 0.1666667 0.3405146 -0.0345882), wk = 0.0166667 k( 20) = ( 0.1666667 0.3405146 0.1230564), wk = 0.0166667 k( 21) = ( 0.1666667 0.3405146 -0.3498773), wk = 0.0166667 k( 22) = ( 0.1666667 0.3405146 -0.1922328), wk = 0.0166667 k( 23) = ( 0.3333333 -0.0000000 -0.0000000), wk = 0.0166667 k( 24) = ( 0.3333333 -0.0000000 0.1576446), wk = 0.0166667 k( 25) = ( 0.3333333 -0.0000000 -0.3152891), wk = 0.0166667 k( 26) = ( 0.3333333 0.1702573 -0.0172941), wk = 0.0166667 k( 27) = ( 0.3333333 0.1702573 0.1403505), wk = 0.0166667 k( 28) = ( 0.3333333 0.1702573 -0.3325832), wk = 0.0166667 k( 29) = ( 0.3333333 0.1702573 -0.1749387), wk = 0.0166667 k( 30) = ( 0.3333333 0.3405146 -0.0345882), wk = 0.0166667 k( 31) = ( 0.3333333 0.3405146 0.1230564), wk = 0.0166667 k( 32) = ( 0.3333333 0.3405146 -0.3498773), wk = 0.0166667 k( 33) = ( 0.3333333 0.3405146 -0.1922328), wk = 0.0166667 k( 34) = ( -0.5000000 0.0000000 0.0000000), wk = 0.0083333 k( 35) = ( -0.5000000 0.0000000 0.1576446), wk = 0.0166667 k( 36) = ( -0.5000000 0.0000000 -0.3152891), wk = 0.0083333 k( 37) = ( -0.5000000 0.1702573 -0.0172941), wk = 0.0166667 k( 38) = ( -0.5000000 0.1702573 0.1403505), wk = 0.0166667 k( 39) = ( -0.5000000 0.1702573 -0.3325832), wk = 0.0166667 k( 40) = ( -0.5000000 0.1702573 -0.1749387), wk = 0.0166667 k( 41) = ( -0.5000000 0.3405146 -0.0345882), wk = 0.0166667 k( 42) = ( -0.5000000 0.3405146 0.1230564), wk = 0.0166667 k( 43) = ( -0.5000000 0.3405146 -0.3498773), wk = 0.0166667 k( 44) = ( -0.5000000 0.3405146 -0.1922328), wk = 0.0166667 k( 45) = ( 0.1666667 -0.0000000 -0.1576446), wk = 0.0166667 k( 46) = ( 0.1666667 -0.1702573 0.0172941), wk = 0.0166667 k( 47) = ( 0.1666667 -0.1702573 -0.1403505), wk = 0.0166667 k( 48) = ( 0.1666667 -0.1702573 0.3325832), wk = 0.0166667 k( 49) = ( 0.1666667 -0.1702573 0.1749387), wk = 0.0166667 k( 50) = ( 0.1666667 -0.3405146 0.0345882), wk = 0.0166667 k( 51) = ( 0.1666667 -0.3405146 -0.1230564), wk = 0.0166667 k( 52) = ( 0.1666667 -0.3405146 0.3498773), wk = 0.0166667 k( 53) = ( 0.1666667 -0.3405146 0.1922328), wk = 0.0166667 k( 54) = ( 0.3333333 -0.0000000 -0.1576446), wk = 0.0166667 k( 55) = ( 0.3333333 -0.1702573 0.0172941), wk = 0.0166667 k( 56) = ( 0.3333333 -0.1702573 -0.1403505), wk = 0.0166667 k( 57) = ( 0.3333333 -0.1702573 0.3325832), wk = 0.0166667 k( 58) = ( 0.3333333 -0.1702573 0.1749387), wk = 0.0166667 k( 59) = ( 0.3333333 -0.3405146 0.0345882), wk = 0.0166667 k( 60) = ( 0.3333333 -0.3405146 -0.1230564), wk = 0.0166667 k( 61) = ( 0.3333333 -0.3405146 0.3498773), wk = 0.0166667 k( 62) = ( 0.3333333 -0.3405146 0.1922328), wk = 0.0166667 cryst. coord. k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0083333 k( 2) = ( 0.0000000 0.0000000 0.2500000), wk = 0.0166667 k( 3) = ( 0.0000000 0.0000000 -0.5000000), wk = 0.0083333 k( 4) = ( 0.0000000 0.2000000 0.0000000), wk = 0.0166667 k( 5) = ( 0.0000000 0.2000000 0.2500000), wk = 0.0166667 k( 6) = ( 0.0000000 0.2000000 -0.5000000), wk = 0.0166667 k( 7) = ( 0.0000000 0.2000000 -0.2500000), wk = 0.0166667 k( 8) = ( 0.0000000 0.4000000 0.0000000), wk = 0.0166667 k( 9) = ( 0.0000000 0.4000000 0.2500000), wk = 0.0166667 k( 10) = ( 0.0000000 0.4000000 -0.5000000), wk = 0.0166667 k( 11) = ( 0.0000000 0.4000000 -0.2500000), wk = 0.0166667 k( 12) = ( 0.1666667 0.0000000 0.0000000), wk = 0.0166667 k( 13) = ( 0.1666667 0.0000000 0.2500000), wk = 0.0166667 k( 14) = ( 0.1666667 0.0000000 -0.5000000), wk = 0.0166667 k( 15) = ( 0.1666667 0.2000000 0.0000000), wk = 0.0166667 k( 16) = ( 0.1666667 0.2000000 0.2500000), wk = 0.0166667 k( 17) = ( 0.1666667 0.2000000 -0.5000000), wk = 0.0166667 k( 18) = ( 0.1666667 0.2000000 -0.2500000), wk = 0.0166667 k( 19) = ( 0.1666667 0.4000000 0.0000000), wk = 0.0166667 k( 20) = ( 0.1666667 0.4000000 0.2500000), wk = 0.0166667 k( 21) = ( 0.1666667 0.4000000 -0.5000000), wk = 0.0166667 k( 22) = ( 0.1666667 0.4000000 -0.2500000), wk = 0.0166667 k( 23) = ( 0.3333333 0.0000000 0.0000000), wk = 0.0166667 k( 24) = ( 0.3333333 0.0000000 0.2500000), wk = 0.0166667 k( 25) = ( 0.3333333 0.0000000 -0.5000000), wk = 0.0166667 k( 26) = ( 0.3333333 0.2000000 0.0000000), wk = 0.0166667 k( 27) = ( 0.3333333 0.2000000 0.2500000), wk = 0.0166667 k( 28) = ( 0.3333333 0.2000000 -0.5000000), wk = 0.0166667 k( 29) = ( 0.3333333 0.2000000 -0.2500000), wk = 0.0166667 k( 30) = ( 0.3333333 0.4000000 0.0000000), wk = 0.0166667 k( 31) = ( 0.3333333 0.4000000 0.2500000), wk = 0.0166667 k( 32) = ( 0.3333333 0.4000000 -0.5000000), wk = 0.0166667 k( 33) = ( 0.3333333 0.4000000 -0.2500000), wk = 0.0166667 k( 34) = ( -0.5000000 0.0000000 -0.0000000), wk = 0.0083333 k( 35) = ( -0.5000000 0.0000000 0.2500000), wk = 0.0166667 k( 36) = ( -0.5000000 0.0000000 -0.5000000), wk = 0.0083333 k( 37) = ( -0.5000000 0.2000000 0.0000000), wk = 0.0166667 k( 38) = ( -0.5000000 0.2000000 0.2500000), wk = 0.0166667 k( 39) = ( -0.5000000 0.2000000 -0.5000000), wk = 0.0166667 k( 40) = ( -0.5000000 0.2000000 -0.2500000), wk = 0.0166667 k( 41) = ( -0.5000000 0.4000000 0.0000000), wk = 0.0166667 k( 42) = ( -0.5000000 0.4000000 0.2500000), wk = 0.0166667 k( 43) = ( -0.5000000 0.4000000 -0.5000000), wk = 0.0166667 k( 44) = ( -0.5000000 0.4000000 -0.2500000), wk = 0.0166667 k( 45) = ( 0.1666667 -0.0000000 -0.2500000), wk = 0.0166667 k( 46) = ( 0.1666667 -0.2000000 -0.0000000), wk = 0.0166667 k( 47) = ( 0.1666667 -0.2000000 -0.2500000), wk = 0.0166667 k( 48) = ( 0.1666667 -0.2000000 0.5000000), wk = 0.0166667 k( 49) = ( 0.1666667 -0.2000000 0.2500000), wk = 0.0166667 k( 50) = ( 0.1666667 -0.4000000 -0.0000000), wk = 0.0166667 k( 51) = ( 0.1666667 -0.4000000 -0.2500000), wk = 0.0166667 k( 52) = ( 0.1666667 -0.4000000 0.5000000), wk = 0.0166667 k( 53) = ( 0.1666667 -0.4000000 0.2500000), wk = 0.0166667 k( 54) = ( 0.3333333 -0.0000000 -0.2500000), wk = 0.0166667 k( 55) = ( 0.3333333 -0.2000000 -0.0000000), wk = 0.0166667 k( 56) = ( 0.3333333 -0.2000000 -0.2500000), wk = 0.0166667 k( 57) = ( 0.3333333 -0.2000000 0.5000000), wk = 0.0166667 k( 58) = ( 0.3333333 -0.2000000 0.2500000), wk = 0.0166667 k( 59) = ( 0.3333333 -0.4000000 -0.0000000), wk = 0.0166667 k( 60) = ( 0.3333333 -0.4000000 -0.2500000), wk = 0.0166667 k( 61) = ( 0.3333333 -0.4000000 0.5000000), wk = 0.0166667 k( 62) = ( 0.3333333 -0.4000000 0.2500000), wk = 0.0166667 Dense grid: 72671 G-vectors FFT dimensions: ( 45, 50, 72) Smooth grid: 31525 G-vectors FFT dimensions: ( 32, 40, 54) Largest allocated arrays est. size (Mb) dimensions Kohn-Sham Wavefunctions 0.15 Mb ( 240, 40) NL pseudopotentials 0.19 Mb ( 120, 104) Each V/rho on FFT grid 0.07 Mb ( 4500) Each G-vector array 0.02 Mb ( 2021) G-vector shells 0.01 Mb ( 1956) Largest temporary arrays est. size (Mb) dimensions Auxiliary wavefunctions 0.59 Mb ( 240, 160) Each subspace H/S matrix 0.02 Mb ( 40, 40) Each matrix 0.13 Mb ( 104, 2, 40) Arrays for rho mixing 0.55 Mb ( 4500, 8) Check: negative/imaginary core charge= -0.000004 0.000000 Initial potential from superposition of free atoms starting charge 31.96228, renormalised to 32.00000 Starting wfc are 56 randomized atomic wfcs total cpu time spent up to now is 3.2 secs per-process dynamical memory: 34.0 Mb Self-consistent Calculation iteration # 1 ecut= 46.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.00E-02, avg # of iterations = 5.5 total cpu time spent up to now is 8.4 secs total energy = -162.58089097 Ry Harris-Foulkes estimate = -163.80311655 Ry estimated scf accuracy < 1.64316344 Ry iteration # 2 ecut= 46.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 5.13E-03, avg # of iterations = 3.5 total cpu time spent up to now is 13.0 secs total energy = -162.79197454 Ry Harris-Foulkes estimate = -163.97949583 Ry estimated scf accuracy < 2.72507018 Ry iteration # 3 ecut= 46.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 5.13E-03, avg # of iterations = 2.1 total cpu time spent up to now is 16.7 secs total energy = -163.32484724 Ry Harris-Foulkes estimate = -163.33311567 Ry estimated scf accuracy < 0.02396289 Ry iteration # 4 ecut= 46.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 7.49E-05, avg # of iterations = 3.7 total cpu time spent up to now is 21.2 secs total energy = -163.33162834 Ry Harris-Foulkes estimate = -163.33179596 Ry estimated scf accuracy < 0.00046665 Ry iteration # 5 ecut= 46.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.46E-06, avg # of iterations = 4.3 total cpu time spent up to now is 26.7 secs total energy = -163.33176109 Ry Harris-Foulkes estimate = -163.33178174 Ry estimated scf accuracy < 0.00004688 Ry iteration # 6 ecut= 46.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.46E-07, avg # of iterations = 2.0 total cpu time spent up to now is 30.5 secs total energy = -163.33177303 Ry Harris-Foulkes estimate = -163.33177675 Ry estimated scf accuracy < 0.00001364 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 34.2 secs total energy = -163.33177541 Ry Harris-Foulkes estimate = -163.33177528 Ry estimated scf accuracy < 0.00000013 Ry iteration # 8 ecut= 46.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 4.16E-10, avg # of iterations = 3.0 total cpu time spent up to now is 38.9 secs total energy = -163.33177549 Ry Harris-Foulkes estimate = -163.33177550 Ry estimated scf accuracy < 0.00000003 Ry iteration # 9 ecut= 46.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 8.54E-11, avg # of iterations = 2.0 total cpu time spent up to now is 42.5 secs End of self-consistent calculation k = 0.0000 0.0000 0.0000 ( 3929 PWs) bands (ev): -26.7149 -26.7149 -26.6838 -26.6838 -12.1339 -12.1339 -11.7961 -11.7961 -10.4298 -10.4298 -10.3065 -10.3065 -10.1997 -10.1997 -10.0787 -10.0787 -10.0663 -10.0663 -9.9879 -9.9879 -2.8938 -2.8938 -2.5310 -2.5310 0.1540 0.1540 0.8071 0.8071 2.4220 2.4220 2.8418 2.8418 4.8264 4.8264 6.7993 6.7993 8.6854 8.6854 8.9868 8.9868 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.0000 0.1576 ( 3945 PWs) bands (ev): -26.7128 -26.7128 -26.6859 -26.6859 -12.1755 -12.1755 -11.8017 -11.8017 -10.4167 -10.4167 -10.2924 -10.2924 -10.1860 -10.1860 -10.0725 -10.0725 -10.0378 -10.0378 -9.9812 -9.9812 -2.9010 -2.9010 -2.5294 -2.5294 0.1166 0.1166 0.5817 0.5817 2.4160 2.4160 2.8205 2.8205 5.2781 5.2781 6.9258 6.9258 7.9661 7.9661 8.4513 8.4513 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.0000-0.3153 ( 3970 PWs) bands (ev): -26.7103 -26.7103 -26.6884 -26.6884 -12.2131 -12.2131 -11.8103 -11.8103 -10.4019 -10.4019 -10.2823 -10.2823 -10.1732 -10.1732 -10.0600 -10.0600 -10.0328 -10.0328 -9.9550 -9.9550 -2.9081 -2.9081 -2.5279 -2.5279 0.1084 0.1084 0.3471 0.3471 2.4097 2.4097 2.8033 2.8033 5.9387 5.9387 6.8001 6.8001 7.7307 7.7307 7.7614 7.7614 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.1703-0.0173 ( 3928 PWs) bands (ev): -26.7110 -26.7110 -26.6858 -26.6858 -12.1628 -12.1628 -11.8648 -11.8648 -10.4176 -10.4176 -10.2998 -10.2998 -10.1551 -10.1551 -10.0682 -10.0682 -10.0290 -10.0290 -9.9761 -9.9761 -2.9021 -2.9021 -2.5658 -2.5658 0.2119 0.2119 0.7483 0.7483 2.2575 2.2575 2.4253 2.4253 5.4826 5.4826 7.0653 7.0653 8.2902 8.2902 8.9661 8.9662 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.1703 0.1404 ( 3919 PWs) bands (ev): -26.7100 -26.7100 -26.6866 -26.6866 -12.1931 -12.1931 -11.8861 -11.8861 -10.3983 -10.3983 -10.2667 -10.2667 -10.1578 -10.1578 -10.0579 -10.0579 -10.0140 -10.0140 -9.9630 -9.9630 -2.9067 -2.9067 -2.5671 -2.5671 0.1201 0.1201 0.5352 0.5352 2.2776 2.2776 2.5381 2.5381 5.7299 5.7299 7.1043 7.1043 7.9631 7.9631 8.6296 8.6296 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.1703-0.3326 ( 3937 PWs) bands (ev): -26.7073 -26.7073 -26.6893 -26.6893 -12.2351 -12.2351 -11.8896 -11.8896 -10.3711 -10.3711 -10.2546 -10.2546 -10.1380 -10.1380 -10.0469 -10.0469 -10.0070 -10.0070 -9.9599 -9.9599 -2.9147 -2.9147 -2.5650 -2.5650 0.1135 0.1135 0.3089 0.3089 2.2913 2.2913 2.5189 2.5189 6.3372 6.3372 6.9577 6.9577 7.9548 7.9548 8.0952 8.0952 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.1703-0.1749 ( 3938 PWs) bands (ev): -26.7085 -26.7085 -26.6882 -26.6882 -12.2076 -12.2076 -11.8670 -11.8670 -10.3923 -10.3923 -10.2786 -10.2786 -10.1387 -10.1387 -10.0463 -10.0463 -10.0248 -10.0248 -9.9838 -9.9838 -2.9102 -2.9102 -2.5637 -2.5637 0.1802 0.1802 0.5229 0.5229 2.2763 2.2763 2.4215 2.4215 5.9064 5.9064 7.1462 7.1462 8.1431 8.1431 8.5220 8.5220 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.3405-0.0346 ( 3929 PWs) bands (ev): -26.7016 -26.7016 -26.6920 -26.6920 -12.2093 -12.2093 -11.9632 -11.9632 -10.3817 -10.3817 -10.3228 -10.3228 -10.0915 -10.0915 -10.0538 -10.0538 -9.9784 -9.9784 -9.9314 -9.9314 -2.9146 -2.9146 -2.6232 -2.6232 0.3244 0.3244 0.6526 0.6526 1.9743 1.9743 1.9883 1.9883 6.5703 6.5703 7.2132 7.2132 8.3294 8.3294 8.6030 8.6030 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.3405 0.1231 ( 3928 PWs) bands (ev): -26.7023 -26.7023 -26.6912 -26.6912 -12.2300 -12.2300 -11.9969 -11.9969 -10.3501 -10.3501 -10.2783 -10.2783 -10.0873 -10.0873 -10.0318 -10.0318 -9.9945 -9.9945 -9.9267 -9.9267 -2.9171 -2.9171 -2.6269 -2.6269 0.1764 0.1764 0.4612 0.4612 2.0181 2.0181 2.1526 2.1526 6.6653 6.6653 7.2296 7.2296 8.2083 8.2083 8.6358 8.6358 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.3405-0.3499 ( 3922 PWs) bands (ev): -26.7008 -26.7008 -26.6925 -26.6925 -12.2619 -12.2619 -12.0145 -12.0145 -10.3080 -10.3080 -10.2545 -10.2545 -10.0623 -10.0623 -10.0223 -10.0223 -9.9868 -9.9868 -9.9498 -9.9498 -2.9224 -2.9224 -2.6278 -2.6278 0.1050 0.1050 0.2634 0.2634 2.0584 2.0584 2.2184 2.2184 6.9587 6.9587 7.1760 7.1760 8.3320 8.3320 8.4103 8.4103 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.3405-0.1922 ( 3915 PWs) bands (ev): -26.6998 -26.6998 -26.6937 -26.6937 -12.2422 -12.2422 -11.9820 -11.9820 -10.3377 -10.3377 -10.2938 -10.2938 -10.0738 -10.0738 -10.0437 -10.0437 -9.9695 -9.9695 -9.9542 -9.9542 -2.9199 -2.9199 -2.6240 -2.6240 0.2265 0.2265 0.4457 0.4457 2.0124 2.0124 2.0917 2.0917 6.7981 6.7981 7.2382 7.2382 8.3481 8.3481 8.4931 8.4931 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1667-0.0000-0.0000 ( 3942 PWs) bands (ev): -26.7091 -26.7091 -26.6822 -26.6822 -12.0950 -12.0950 -11.8017 -11.8017 -10.4276 -10.4276 -10.3155 -10.3155 -10.1923 -10.1923 -10.0907 -10.0907 -10.0673 -10.0673 -9.9951 -9.9951 -3.1138 -3.1138 -2.8158 -2.8158 0.2609 0.2609 0.8362 0.8362 2.4024 2.4024 2.7630 2.7630 5.3186 5.3186 7.3039 7.3039 8.6927 8.6927 8.8338 8.8338 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1667-0.0000 0.1576 ( 3936 PWs) bands (ev): -26.7073 -26.7073 -26.6839 -26.6839 -12.1355 -12.1355 -11.8109 -11.8109 -10.4107 -10.4107 -10.2981 -10.2981 -10.1774 -10.1774 -10.0803 -10.0803 -10.0508 -10.0508 -9.9863 -9.9863 -3.1247 -3.1247 -2.8158 -2.8158 0.2244 0.2244 0.6361 0.6361 2.3959 2.3959 2.7466 2.7466 5.7273 5.7273 7.4176 7.4176 8.0752 8.0752 8.5881 8.5881 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1667-0.0000-0.3153 ( 3932 PWs) bands (ev): -26.7051 -26.7051 -26.6860 -26.6860 -12.1721 -12.1721 -11.8225 -11.8225 -10.3930 -10.3930 -10.2867 -10.2867 -10.1584 -10.1584 -10.0778 -10.0778 -10.0401 -10.0401 -9.9636 -9.9636 -3.1355 -3.1355 -2.8163 -2.8163 0.2178 0.2178 0.4212 0.4212 2.3889 2.3889 2.7324 2.7324 6.3280 6.3280 7.1962 7.1962 7.9475 7.9475 8.0852 8.0852 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1667 0.1703-0.0173 ( 3942 PWs) bands (ev): -26.7056 -26.7056 -26.6838 -26.6838 -12.1103 -12.1103 -11.8446 -11.8446 -10.4208 -10.4208 -10.3178 -10.3178 -10.1835 -10.1835 -10.0766 -10.0766 -10.0413 -10.0413 -9.9905 -9.9905 -3.1044 -3.1044 -2.8280 -2.8280 0.3144 0.3144 0.7878 0.7878 2.2729 2.2729 2.4828 2.4828 5.8376 5.8376 7.5657 7.5657 8.2666 8.2666 8.6959 8.6959 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1667 0.1703 0.1404 ( 3933 PWs) bands (ev): -26.7048 -26.7048 -26.6845 -26.6845 -12.1402 -12.1402 -11.8676 -11.8676 -10.4002 -10.4002 -10.2898 -10.2898 -10.1716 -10.1716 -10.0617 -10.0617 -10.0445 -10.0445 -9.9739 -9.9739 -3.1097 -3.1097 -2.8312 -2.8312 0.2293 0.2293 0.5971 0.5971 2.2858 2.2858 2.5521 2.5521 6.0967 6.0967 7.5787 7.5787 8.1313 8.1313 8.5810 8.5810 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1667 0.1703-0.3326 ( 3942 PWs) bands (ev): -26.7024 -26.7024 -26.6868 -26.6868 -12.1801 -12.1801 -11.8757 -11.8757 -10.3755 -10.3755 -10.2791 -10.2791 -10.1436 -10.1436 -10.0613 -10.0613 -10.0311 -10.0311 -9.9682 -9.9682 -3.1197 -3.1197 -2.8325 -2.8325 0.2225 0.2225 0.3890 0.3890 2.2945 2.2945 2.5320 2.5320 6.6524 6.6524 7.3621 7.3621 8.1813 8.1813 8.3050 8.3050 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1667 0.1703-0.1749 ( 3950 PWs) bands (ev): -26.7034 -26.7034 -26.6859 -26.6859 -12.1528 -12.1528 -11.8518 -11.8518 -10.3959 -10.3959 -10.2995 -10.2995 -10.1617 -10.1617 -10.0569 -10.0569 -10.0378 -10.0378 -9.9942 -9.9942 -3.1145 -3.1145 -2.8292 -2.8292 0.2817 0.2817 0.5873 0.5873 2.2865 2.2865 2.4698 2.4698 6.2405 6.2405 7.6223 7.6223 8.1785 8.1785 8.4357 8.4357 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1667 0.3405-0.0346 ( 3937 PWs) bands (ev): -26.6973 -26.6973 -26.6890 -26.6890 -12.1349 -12.1349 -11.9114 -11.9114 -10.3880 -10.3880 -10.3395 -10.3395 -10.1453 -10.1453 -10.0826 -10.0826 -10.0123 -10.0123 -9.9721 -9.9721 -3.0879 -3.0879 -2.8481 -2.8481 0.4198 0.4198 0.7019 0.7019 2.0766 2.0766 2.1255 2.1255 6.8466 6.8466 7.5354 7.5354 8.2086 8.2086 8.2427 8.2427 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1667 0.3405 0.1231 ( 3933 PWs) bands (ev): -26.6979 -26.6979 -26.6883 -26.6883 -12.1566 -12.1566 -11.9444 -11.9444 -10.3619 -10.3619 -10.3029 -10.3029 -10.1297 -10.1297 -10.0644 -10.0644 -10.0206 -10.0206 -9.9698 -9.9698 -3.0913 -3.0913 -2.8519 -2.8519 0.2860 0.2860 0.5312 0.5312 2.1062 2.1062 2.2391 2.2391 6.9636 6.9636 7.5726 7.5726 8.2241 8.2241 8.4802 8.4802 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1667 0.3405-0.3499 ( 3943 PWs) bands (ev): -26.6966 -26.6966 -26.6895 -26.6895 -12.1874 -12.1874 -11.9643 -11.9643 -10.3299 -10.3299 -10.2836 -10.2836 -10.0958 -10.0958 -10.0468 -10.0468 -10.0273 -10.0273 -9.9802 -9.9802 -3.0964 -3.0964 -2.8557 -2.8557 0.2178 0.2178 0.3506 0.3506 2.1380 2.1380 2.2772 2.2772 7.2479 7.2479 7.5496 7.5496 8.4195 8.4195 8.4733 8.4733 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1667 0.3405-0.1922 ( 3934 PWs) bands (ev): -26.6957 -26.6957 -26.6904 -26.6904 -12.1667 -12.1667 -11.9325 -11.9325 -10.3523 -10.3523 -10.3153 -10.3153 -10.1167 -10.1167 -10.0726 -10.0726 -10.0131 -10.0131 -9.9818 -9.9818 -3.0930 -3.0930 -2.8518 -2.8518 0.3289 0.3289 0.5177 0.5177 2.1254 2.1254 2.1715 2.1715 7.0821 7.0821 7.5808 7.5808 8.1958 8.1958 8.4306 8.4306 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3333-0.0000-0.0000 ( 3946 PWs) bands (ev): -26.6959 -26.6959 -26.6803 -26.6803 -12.0032 -12.0032 -11.8342 -11.8342 -10.4145 -10.4145 -10.3391 -10.3391 -10.1722 -10.1722 -10.1109 -10.1109 -10.0628 -10.0628 -10.0112 -10.0112 -3.5040 -3.5040 -3.3437 -3.3437 0.5111 0.5111 0.8593 0.8593 2.3772 2.3772 2.5809 2.5809 6.4881 6.4881 7.8556 7.8556 8.0754 8.0754 8.3158 8.3158 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3333-0.0000 0.1576 ( 3958 PWs) bands (ev): -26.6949 -26.6949 -26.6813 -26.6813 -12.0397 -12.0397 -11.8525 -11.8525 -10.3901 -10.3901 -10.3167 -10.3167 -10.1553 -10.1553 -10.0839 -10.0839 -10.0701 -10.0701 -10.0047 -10.0047 -3.5186 -3.5186 -3.3482 -3.3482 0.4622 0.4622 0.7139 0.7139 2.3711 2.3711 2.5726 2.5726 6.7606 6.7606 7.8821 7.8821 8.0848 8.0848 8.3645 8.3645 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3333-0.0000-0.3153 ( 3938 PWs) bands (ev): -26.6935 -26.6935 -26.6825 -26.6825 -12.0732 -12.0732 -11.8715 -11.8715 -10.3676 -10.3676 -10.3015 -10.3015 -10.1227 -10.1227 -10.0905 -10.0905 -10.0570 -10.0570 -9.9932 -9.9932 -3.5329 -3.5329 -3.3532 -3.3532 0.4349 0.4349 0.5556 0.5556 2.3642 2.3642 2.5644 2.5644 7.1029 7.1029 7.7582 7.7582 8.1582 8.1582 8.4260 8.4260 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3333 0.1703-0.0173 ( 3945 PWs) bands (ev): -26.6936 -26.6936 -26.6809 -26.6809 -11.9866 -11.9866 -11.8238 -11.8238 -10.4249 -10.4249 -10.3569 -10.3569 -10.2017 -10.2017 -10.1130 -10.1130 -10.0615 -10.0615 -10.0343 -10.0343 -3.4606 -3.4606 -3.3115 -3.3115 0.5417 0.5417 0.8305 0.8305 2.3306 2.3306 2.5138 2.5138 6.7649 6.7649 7.6775 7.6775 7.8592 7.8592 8.6170 8.6170 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3333 0.1703 0.1404 ( 3947 PWs) bands (ev): -26.6931 -26.6931 -26.6813 -26.6813 -12.0157 -12.0157 -11.8503 -11.8503 -10.4027 -10.4027 -10.3346 -10.3346 -10.1725 -10.1725 -10.1015 -10.1015 -10.0692 -10.0692 -10.0221 -10.0221 -3.4674 -3.4674 -3.3175 -3.3175 0.4632 0.4632 0.6881 0.6881 2.3244 2.3244 2.5230 2.5230 6.9673 6.9673 8.0085 8.0085 8.0384 8.0384 8.5215 8.5215 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3333 0.1703-0.3326 ( 3948 PWs) bands (ev): -26.6917 -26.6917 -26.6826 -26.6826 -12.0503 -12.0503 -11.8687 -11.8687 -10.3825 -10.3825 -10.3241 -10.3241 -10.1421 -10.1421 -10.0901 -10.0901 -10.0689 -10.0689 -10.0065 -10.0065 -3.4795 -3.4795 -3.3242 -3.3242 0.4313 0.4313 0.5340 0.5340 2.3253 2.3253 2.5104 2.5104 7.2912 7.2912 7.9641 7.9641 8.2553 8.2553 8.5257 8.5257 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3333 0.1703-0.1749 ( 3948 PWs) bands (ev): -26.6923 -26.6923 -26.6821 -26.6821 -12.0232 -12.0232 -11.8425 -11.8425 -10.4027 -10.4027 -10.3405 -10.3405 -10.1775 -10.1775 -10.0962 -10.0962 -10.0554 -10.0554 -10.0295 -10.0295 -3.4727 -3.4727 -3.3180 -3.3180 0.4910 0.4910 0.6854 0.6854 2.3350 2.3350 2.5008 2.5008 7.0671 7.0671 7.7879 7.7879 7.8466 7.8466 8.6771 8.6771 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3333 0.3405-0.0346 ( 3943 PWs) bands (ev): -26.6882 -26.6882 -26.6834 -26.6834 -11.9567 -11.9567 -11.8116 -11.8116 -10.4297 -10.4297 -10.3924 -10.3924 -10.2062 -10.2062 -10.1322 -10.1322 -10.1083 -10.1083 -10.0536 -10.0536 -3.3896 -3.3896 -3.2606 -3.2606 0.6057 0.6057 0.7708 0.7708 2.2936 2.2936 2.3749 2.3749 7.2444 7.2444 7.4648 7.4648 7.8038 7.8038 8.7808 8.7808 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3333 0.3405 0.1231 ( 3941 PWs) bands (ev): -26.6885 -26.6885 -26.6830 -26.6830 -11.9814 -11.9814 -11.8430 -11.8430 -10.4135 -10.4135 -10.3703 -10.3703 -10.1754 -10.1754 -10.1321 -10.1321 -10.0870 -10.0870 -10.0544 -10.0544 -3.3938 -3.3938 -3.2644 -3.2644 0.4971 0.4971 0.6397 0.6397 2.2903 2.2903 2.3990 2.3990 7.4642 7.4642 7.7456 7.7456 8.1234 8.1234 8.7972 8.7972 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3333 0.3405-0.3499 ( 3940 PWs) bands (ev): -26.6878 -26.6878 -26.6837 -26.6837 -12.0100 -12.0100 -11.8680 -11.8680 -10.3925 -10.3925 -10.3618 -10.3618 -10.1495 -10.1495 -10.1286 -10.1286 -10.0751 -10.0751 -10.0373 -10.0373 -3.3991 -3.3991 -3.2709 -3.2709 0.4235 0.4235 0.5021 0.5021 2.2964 2.2964 2.3979 2.3979 7.7836 7.7836 8.1752 8.1752 8.4016 8.4016 8.4670 8.4670 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3333 0.3405-0.1922 ( 3948 PWs) bands (ev): -26.6873 -26.6873 -26.6842 -26.6842 -11.9864 -11.9864 -11.8381 -11.8381 -10.4062 -10.4062 -10.3816 -10.3816 -10.1723 -10.1723 -10.1329 -10.1329 -10.0906 -10.0906 -10.0486 -10.0486 -3.3949 -3.3949 -3.2671 -3.2671 0.5185 0.5185 0.6344 0.6344 2.3105 2.3105 2.3707 2.3707 7.4963 7.4963 7.6352 7.6352 8.0583 8.0583 8.9120 8.9120 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.5000 0.0000 0.0000 ( 3980 PWs) bands (ev): -26.6844 -26.6844 -26.6844 -26.6844 -11.9060 -11.9060 -11.9060 -11.9060 -10.3785 -10.3785 -10.3785 -10.3785 -10.1410 -10.1410 -10.1410 -10.1410 -10.0369 -10.0369 -10.0369 -10.0369 -3.6364 -3.6364 -3.6364 -3.6364 0.7551 0.7551 0.7551 0.7551 2.4249 2.4249 2.4249 2.4249 7.4687 7.4687 7.4687 7.4687 8.0377 8.0377 8.0377 8.0377 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.5000 0.0000 0.1576 ( 3960 PWs) bands (ev): -26.6843 -26.6843 -26.6843 -26.6843 -11.9348 -11.9348 -11.9343 -11.9343 -10.3568 -10.3568 -10.3475 -10.3475 -10.1282 -10.1282 -10.1108 -10.1108 -10.0427 -10.0427 -10.0342 -10.0342 -3.6475 -3.6475 -3.6475 -3.6475 0.6668 0.6668 0.6674 0.6674 2.4200 2.4200 2.4202 2.4202 7.5651 7.5651 7.5652 7.5652 8.1430 8.1430 8.1431 8.1431 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.5000 0.0000-0.3153 ( 3924 PWs) bands (ev): -26.6842 -26.6842 -26.6842 -26.6842 -11.9618 -11.9618 -11.9618 -11.9618 -10.3311 -10.3311 -10.3311 -10.3311 -10.0926 -10.0926 -10.0926 -10.0926 -10.0411 -10.0411 -10.0411 -10.0411 -3.6587 -3.6587 -3.6587 -3.6587 0.5823 0.5823 0.5823 0.5823 2.4144 2.4144 2.4144 2.4144 7.6792 7.6792 7.6792 7.6792 8.2224 8.2224 8.2224 8.2224 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.5000 0.1703-0.0173 ( 3952 PWs) bands (ev): -26.6835 -26.6835 -26.6835 -26.6835 -11.8699 -11.8699 -11.8698 -11.8698 -10.4012 -10.4012 -10.3972 -10.3972 -10.1842 -10.1842 -10.1439 -10.1439 -10.0898 -10.0898 -10.0523 -10.0523 -3.5802 -3.5802 -3.5778 -3.5778 0.7505 0.7505 0.7513 0.7513 2.4354 2.4354 2.4360 2.4360 7.3484 7.3484 7.3505 7.3505 8.1291 8.1291 8.1292 8.1292 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.5000 0.1703 0.1404 ( 3950 PWs) bands (ev): -26.6835 -26.6835 -26.6835 -26.6835 -11.8985 -11.8985 -11.8980 -11.8980 -10.3833 -10.3833 -10.3708 -10.3708 -10.1420 -10.1420 -10.1389 -10.1389 -10.0798 -10.0798 -10.0636 -10.0636 -3.5875 -3.5875 -3.5853 -3.5853 0.6542 0.6542 0.6543 0.6543 2.4205 2.4205 2.4209 2.4209 7.5979 7.5979 7.6001 7.6001 8.3063 8.3063 8.3064 8.3064 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.5000 0.1703-0.3326 ( 3936 PWs) bands (ev): -26.6834 -26.6834 -26.6834 -26.6834 -11.9258 -11.9258 -11.9257 -11.9257 -10.3674 -10.3674 -10.3572 -10.3572 -10.1320 -10.1320 -10.1192 -10.1192 -10.0566 -10.0566 -10.0550 -10.0550 -3.5982 -3.5982 -3.5962 -3.5962 0.5672 0.5672 0.5674 0.5674 2.4166 2.4166 2.4171 2.4171 7.8407 7.8407 7.8413 7.8413 8.2709 8.2709 8.2733 8.2733 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.5000 0.1703-0.1749 ( 3944 PWs) bands (ev): -26.6835 -26.6835 -26.6835 -26.6835 -11.8991 -11.8991 -11.8985 -11.8985 -10.3839 -10.3839 -10.3776 -10.3776 -10.1622 -10.1622 -10.1313 -10.1313 -10.0731 -10.0731 -10.0470 -10.0470 -3.5907 -3.5907 -3.5887 -3.5887 0.6601 0.6601 0.6611 0.6611 2.4322 2.4322 2.4330 2.4330 7.4931 7.4931 7.4943 7.4943 8.2133 8.2133 8.2147 8.2147 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.5000 0.3405-0.0346 ( 3958 PWs) bands (ev): -26.6822 -26.6822 -26.6822 -26.6822 -11.8066 -11.8066 -11.8065 -11.8065 -10.4497 -10.4497 -10.4461 -10.4461 -10.2147 -10.2147 -10.1818 -10.1818 -10.1332 -10.1332 -10.1032 -10.1032 -3.4884 -3.4884 -3.4869 -3.4869 0.7461 0.7461 0.7466 0.7466 2.4477 2.4477 2.4482 2.4482 7.1625 7.1625 7.1637 7.1637 8.5166 8.5166 8.5170 8.5170 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.5000 0.3405 0.1231 ( 3936 PWs) bands (ev): -26.6821 -26.6821 -26.6821 -26.6821 -11.8356 -11.8356 -11.8350 -11.8350 -10.4359 -10.4359 -10.4263 -10.4263 -10.1879 -10.1879 -10.1854 -10.1854 -10.1077 -10.1077 -10.0954 -10.0954 -3.4925 -3.4925 -3.4910 -3.4910 0.6415 0.6415 0.6415 0.6415 2.4297 2.4297 2.4299 2.4299 7.5176 7.5176 7.5199 7.5199 8.7977 8.7977 8.8001 8.8001 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.5000 0.3405-0.3499 ( 3926 PWs) bands (ev): -26.6821 -26.6821 -26.6821 -26.6821 -11.8629 -11.8629 -11.8629 -11.8629 -10.4219 -10.4219 -10.4168 -10.4168 -10.1865 -10.1865 -10.1828 -10.1828 -10.0716 -10.0716 -10.0696 -10.0696 -3.4986 -3.4986 -3.4974 -3.4974 0.5444 0.5444 0.5445 0.5445 2.4180 2.4180 2.4183 2.4183 8.1942 8.1942 8.1944 8.1944 8.3566 8.3566 8.3583 8.3583 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.5000 0.3405-0.1922 ( 3946 PWs) bands (ev): -26.6821 -26.6821 -26.6821 -26.6821 -11.8359 -11.8359 -11.8352 -11.8352 -10.4390 -10.4390 -10.4313 -10.4313 -10.1984 -10.1984 -10.1757 -10.1757 -10.1043 -10.1043 -10.0882 -10.0882 -3.4945 -3.4945 -3.4934 -3.4934 0.6452 0.6452 0.6458 0.6458 2.4365 2.4365 2.4371 2.4371 7.4309 7.4309 7.4309 7.4309 8.7525 8.7525 8.7542 8.7542 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1667-0.0000-0.1576 ( 3936 PWs) bands (ev): -26.7073 -26.7073 -26.6839 -26.6839 -12.1355 -12.1355 -11.8109 -11.8109 -10.4107 -10.4107 -10.2981 -10.2981 -10.1774 -10.1774 -10.0803 -10.0803 -10.0508 -10.0508 -9.9863 -9.9863 -3.1247 -3.1247 -2.8158 -2.8158 0.2244 0.2244 0.6361 0.6361 2.3959 2.3959 2.7466 2.7466 5.7273 5.7273 7.4176 7.4176 8.0752 8.0752 8.5881 8.5881 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1667-0.1703 0.0173 ( 3942 PWs) bands (ev): -26.7056 -26.7056 -26.6838 -26.6838 -12.1103 -12.1103 -11.8446 -11.8446 -10.4208 -10.4208 -10.3178 -10.3178 -10.1835 -10.1835 -10.0766 -10.0766 -10.0413 -10.0413 -9.9905 -9.9905 -3.1044 -3.1044 -2.8280 -2.8280 0.3144 0.3144 0.7878 0.7878 2.2729 2.2729 2.4828 2.4828 5.8376 5.8376 7.5657 7.5657 8.2666 8.2666 8.6959 8.6959 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1667-0.1703-0.1404 ( 3933 PWs) bands (ev): -26.7048 -26.7048 -26.6845 -26.6845 -12.1402 -12.1402 -11.8676 -11.8676 -10.4002 -10.4002 -10.2898 -10.2898 -10.1716 -10.1716 -10.0617 -10.0617 -10.0445 -10.0445 -9.9739 -9.9739 -3.1097 -3.1097 -2.8312 -2.8312 0.2293 0.2293 0.5971 0.5971 2.2858 2.2858 2.5521 2.5521 6.0967 6.0967 7.5787 7.5787 8.1313 8.1313 8.5810 8.5810 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1667-0.1703 0.3326 ( 3942 PWs) bands (ev): -26.7024 -26.7024 -26.6868 -26.6868 -12.1801 -12.1801 -11.8757 -11.8757 -10.3755 -10.3755 -10.2791 -10.2791 -10.1436 -10.1436 -10.0613 -10.0613 -10.0311 -10.0311 -9.9682 -9.9682 -3.1197 -3.1197 -2.8325 -2.8325 0.2225 0.2225 0.3890 0.3890 2.2945 2.2945 2.5320 2.5320 6.6524 6.6524 7.3621 7.3621 8.1813 8.1813 8.3050 8.3050 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1667-0.1703 0.1749 ( 3950 PWs) bands (ev): -26.7034 -26.7034 -26.6859 -26.6859 -12.1528 -12.1528 -11.8518 -11.8518 -10.3959 -10.3959 -10.2995 -10.2995 -10.1617 -10.1617 -10.0569 -10.0569 -10.0378 -10.0378 -9.9942 -9.9942 -3.1145 -3.1145 -2.8292 -2.8292 0.2817 0.2817 0.5873 0.5873 2.2865 2.2865 2.4698 2.4698 6.2405 6.2405 7.6223 7.6223 8.1785 8.1785 8.4357 8.4357 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1667-0.3405 0.0346 ( 3937 PWs) bands (ev): -26.6973 -26.6973 -26.6890 -26.6890 -12.1349 -12.1349 -11.9114 -11.9114 -10.3880 -10.3880 -10.3395 -10.3395 -10.1453 -10.1453 -10.0826 -10.0826 -10.0123 -10.0123 -9.9721 -9.9721 -3.0879 -3.0879 -2.8481 -2.8481 0.4198 0.4198 0.7019 0.7019 2.0766 2.0766 2.1255 2.1255 6.8466 6.8466 7.5354 7.5354 8.2086 8.2086 8.2427 8.2427 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1667-0.3405-0.1231 ( 3933 PWs) bands (ev): -26.6979 -26.6979 -26.6883 -26.6883 -12.1566 -12.1566 -11.9444 -11.9444 -10.3619 -10.3619 -10.3029 -10.3029 -10.1297 -10.1297 -10.0644 -10.0644 -10.0206 -10.0206 -9.9698 -9.9698 -3.0913 -3.0913 -2.8519 -2.8519 0.2860 0.2860 0.5312 0.5312 2.1062 2.1062 2.2391 2.2391 6.9636 6.9636 7.5726 7.5726 8.2241 8.2241 8.4802 8.4802 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1667-0.3405 0.3499 ( 3943 PWs) bands (ev): -26.6966 -26.6966 -26.6895 -26.6895 -12.1874 -12.1874 -11.9643 -11.9643 -10.3299 -10.3299 -10.2836 -10.2836 -10.0958 -10.0958 -10.0468 -10.0468 -10.0273 -10.0273 -9.9802 -9.9802 -3.0964 -3.0964 -2.8557 -2.8557 0.2178 0.2178 0.3506 0.3506 2.1380 2.1380 2.2772 2.2772 7.2479 7.2479 7.5496 7.5496 8.4195 8.4195 8.4733 8.4733 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1667-0.3405 0.1922 ( 3934 PWs) bands (ev): -26.6957 -26.6957 -26.6904 -26.6904 -12.1667 -12.1667 -11.9325 -11.9325 -10.3523 -10.3523 -10.3153 -10.3153 -10.1167 -10.1167 -10.0726 -10.0726 -10.0131 -10.0131 -9.9818 -9.9818 -3.0930 -3.0930 -2.8518 -2.8518 0.3289 0.3289 0.5177 0.5177 2.1254 2.1254 2.1715 2.1715 7.0821 7.0821 7.5808 7.5808 8.1958 8.1958 8.4306 8.4306 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3333-0.0000-0.1576 ( 3958 PWs) bands (ev): -26.6949 -26.6949 -26.6813 -26.6813 -12.0397 -12.0397 -11.8525 -11.8525 -10.3901 -10.3901 -10.3167 -10.3167 -10.1553 -10.1553 -10.0839 -10.0839 -10.0701 -10.0701 -10.0047 -10.0047 -3.5186 -3.5186 -3.3482 -3.3482 0.4622 0.4622 0.7139 0.7139 2.3711 2.3711 2.5726 2.5726 6.7606 6.7606 7.8821 7.8821 8.0848 8.0848 8.3645 8.3645 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3333-0.1703 0.0173 ( 3945 PWs) bands (ev): -26.6936 -26.6936 -26.6809 -26.6809 -11.9866 -11.9866 -11.8238 -11.8238 -10.4249 -10.4249 -10.3569 -10.3569 -10.2017 -10.2017 -10.1130 -10.1130 -10.0615 -10.0615 -10.0343 -10.0343 -3.4606 -3.4606 -3.3115 -3.3115 0.5417 0.5417 0.8305 0.8305 2.3306 2.3306 2.5138 2.5138 6.7649 6.7649 7.6775 7.6775 7.8592 7.8592 8.6170 8.6170 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3333-0.1703-0.1404 ( 3947 PWs) bands (ev): -26.6931 -26.6931 -26.6813 -26.6813 -12.0157 -12.0157 -11.8503 -11.8503 -10.4027 -10.4027 -10.3346 -10.3346 -10.1725 -10.1725 -10.1015 -10.1015 -10.0692 -10.0692 -10.0221 -10.0221 -3.4674 -3.4674 -3.3175 -3.3175 0.4632 0.4632 0.6881 0.6881 2.3244 2.3244 2.5230 2.5230 6.9673 6.9673 8.0085 8.0085 8.0384 8.0384 8.5215 8.5215 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3333-0.1703 0.3326 ( 3948 PWs) bands (ev): -26.6917 -26.6917 -26.6826 -26.6826 -12.0503 -12.0503 -11.8687 -11.8687 -10.3825 -10.3825 -10.3241 -10.3241 -10.1421 -10.1421 -10.0901 -10.0901 -10.0689 -10.0689 -10.0065 -10.0065 -3.4795 -3.4795 -3.3242 -3.3242 0.4313 0.4313 0.5340 0.5340 2.3253 2.3253 2.5104 2.5104 7.2913 7.2913 7.9641 7.9641 8.2553 8.2553 8.5257 8.5257 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3333-0.1703 0.1749 ( 3948 PWs) bands (ev): -26.6923 -26.6923 -26.6821 -26.6821 -12.0232 -12.0232 -11.8425 -11.8425 -10.4027 -10.4027 -10.3405 -10.3405 -10.1775 -10.1775 -10.0962 -10.0962 -10.0554 -10.0554 -10.0295 -10.0295 -3.4727 -3.4727 -3.3180 -3.3180 0.4910 0.4910 0.6854 0.6854 2.3350 2.3350 2.5008 2.5008 7.0671 7.0671 7.7879 7.7879 7.8466 7.8466 8.6771 8.6771 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3333-0.3405 0.0346 ( 3943 PWs) bands (ev): -26.6882 -26.6882 -26.6834 -26.6834 -11.9567 -11.9567 -11.8116 -11.8116 -10.4297 -10.4297 -10.3924 -10.3924 -10.2062 -10.2062 -10.1322 -10.1322 -10.1083 -10.1083 -10.0536 -10.0536 -3.3896 -3.3896 -3.2606 -3.2606 0.6057 0.6057 0.7708 0.7708 2.2936 2.2936 2.3749 2.3749 7.2444 7.2444 7.4648 7.4648 7.8038 7.8038 8.7808 8.7808 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3333-0.3405-0.1231 ( 3941 PWs) bands (ev): -26.6885 -26.6885 -26.6830 -26.6830 -11.9814 -11.9814 -11.8430 -11.8430 -10.4135 -10.4135 -10.3703 -10.3703 -10.1754 -10.1754 -10.1321 -10.1321 -10.0870 -10.0870 -10.0544 -10.0544 -3.3938 -3.3938 -3.2644 -3.2644 0.4971 0.4971 0.6397 0.6397 2.2903 2.2903 2.3990 2.3990 7.4642 7.4642 7.7456 7.7456 8.1234 8.1234 8.7972 8.7972 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3333-0.3405 0.3499 ( 3940 PWs) bands (ev): -26.6878 -26.6878 -26.6837 -26.6837 -12.0100 -12.0100 -11.8680 -11.8680 -10.3925 -10.3925 -10.3618 -10.3618 -10.1495 -10.1495 -10.1286 -10.1286 -10.0751 -10.0751 -10.0373 -10.0373 -3.3991 -3.3991 -3.2709 -3.2709 0.4235 0.4235 0.5021 0.5021 2.2964 2.2964 2.3979 2.3979 7.7836 7.7836 8.1752 8.1752 8.4016 8.4016 8.4670 8.4670 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3333-0.3405 0.1922 ( 3948 PWs) bands (ev): -26.6873 -26.6873 -26.6842 -26.6842 -11.9864 -11.9864 -11.8381 -11.8381 -10.4062 -10.4062 -10.3816 -10.3816 -10.1723 -10.1723 -10.1329 -10.1329 -10.0906 -10.0906 -10.0486 -10.0486 -3.3949 -3.3949 -3.2671 -3.2671 0.5185 0.5185 0.6344 0.6344 2.3105 2.3105 2.3707 2.3707 7.4963 7.4963 7.6352 7.6352 8.0583 8.0583 8.9120 8.9120 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 the Fermi energy is 4.5445 ev ! total energy = -163.33177549 Ry Harris-Foulkes estimate = -163.33177549 Ry estimated scf accuracy < 4.2E-09 Ry The total energy is the sum of the following terms: one-electron contribution = -62.60417257 Ry hartree contribution = 41.38282602 Ry xc contribution = -36.97640552 Ry ewald contribution = -105.13402342 Ry smearing contrib. (-TS) = -0.00000000 Ry convergence has been achieved in 9 iterations Writing output data file KH2N.save init_run : 1.64s CPU 1.75s WALL ( 1 calls) electrons : 38.45s CPU 39.38s WALL ( 1 calls) Called by init_run: wfcinit : 1.35s CPU 1.43s WALL ( 1 calls) potinit : 0.05s CPU 0.05s WALL ( 1 calls) Called by electrons: c_bands : 32.68s CPU 33.48s WALL ( 9 calls) sum_band : 5.21s CPU 5.32s WALL ( 9 calls) v_of_rho : 0.04s CPU 0.04s WALL ( 10 calls) v_h : 0.00s CPU 0.00s WALL ( 10 calls) v_xc : 0.03s CPU 0.03s WALL ( 10 calls) newd : 0.51s CPU 0.52s WALL ( 10 calls) mix_rho : 0.03s CPU 0.02s WALL ( 9 calls) Called by c_bands: init_us_2 : 0.10s CPU 0.09s WALL ( 1178 calls) cegterg : 31.08s CPU 31.76s WALL ( 558 calls) Called by sum_band: sum_band:bec : 1.26s CPU 1.25s WALL ( 558 calls) addusdens : 0.35s CPU 0.35s WALL ( 9 calls) Called by *egterg: h_psi : 19.55s CPU 19.97s WALL ( 2367 calls) s_psi : 0.79s CPU 0.97s WALL ( 2367 calls) g_psi : 0.08s CPU 0.06s WALL ( 1747 calls) cdiaghg : 8.75s CPU 9.03s WALL ( 2305 calls) cegterg:over : 0.90s CPU 0.92s WALL ( 1747 calls) cegterg:upda : 0.87s CPU 0.80s WALL ( 1747 calls) cegterg:last : 0.34s CPU 0.29s WALL ( 558 calls) cdiaghg:chol : 0.58s CPU 0.52s WALL ( 2305 calls) cdiaghg:inve : 0.22s CPU 0.25s WALL ( 2305 calls) cdiaghg:para : 0.48s CPU 0.53s WALL ( 4610 calls) Called by h_psi: h_psi:vloc : 17.11s CPU 17.36s WALL ( 2367 calls) h_psi:vnl : 2.39s CPU 2.54s WALL ( 2367 calls) add_vuspsi : 1.30s CPU 1.21s WALL ( 2367 calls) General routines calbec : 1.42s CPU 1.70s WALL ( 2925 calls) fft : 0.07s CPU 0.08s WALL ( 294 calls) ffts : 0.00s CPU 0.01s WALL ( 76 calls) fftw : 18.76s CPU 19.07s WALL ( 298776 calls) interpolate : 0.03s CPU 0.03s WALL ( 76 calls) Parallel routines fft_scatter : 8.57s CPU 8.57s WALL ( 299146 calls) PWSCF : 43.38s CPU 47.45s WALL This run was terminated on: 18:53:16 5Jan2017 =------------------------------------------------------------------------------= JOB DONE. =------------------------------------------------------------------------------=