Program PWSCF v.5.4.0 starts on 3Aug2017 at 20:10:33 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 B.rel-pbe-n-rrkjus_psl.1.0.0.UPF: wavefunction(s) 2S 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 59 59 16 3699 3608 531 Max 60 60 17 3710 3634 537 Sum 2151 2125 595 133387 130359 19215 bravais-lattice index = 14 lattice parameter (alat) = 8.2955 a.u. unit-cell volume = 1348.2674 (a.u.)^3 number of atoms/cell = 23 number of atomic types = 3 number of electrons = 48.00 number of Kohn-Sham states= 58 kinetic-energy cutoff = 80.0000 Ry charge density cutoff = 325.0000 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)= 8.295519 celldm(2)= 1.297098 celldm(3)= 2.055447 celldm(4)= -0.262054 celldm(5)= -0.066448 celldm(6)= -0.360029 crystal axes: (cart. coord. in units of alat) a(1) = ( 1.000000 0.000000 0.000000 ) a(2) = ( -0.466993 1.210116 0.000000 ) a(3) = ( -0.136580 -0.630063 1.951724 ) reciprocal axes: (cart. coord. in units 2 pi/alat) b(1) = ( 1.000000 0.385908 0.194560 ) b(2) = ( 0.000000 0.826367 0.266771 ) b(3) = ( 0.000000 0.000000 0.512367 ) PseudoPot. # 1 for Cr read from file: /users/gautes/Pseudo/Cr.rel-pbe-oncvpsp.UPF MD5 check sum: 05b5af6f30ea3763d55f309fcccb1da3 Pseudo is Norm-conserving, Zval = 14.0 Generated using ONCVPSP code by D. R. Hamann Using radial grid of 1638 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 PseudoPot. # 2 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. # 3 for B read from file: /users/gautes/Pseudo/B.rel-pbe-n-rrkjus_psl.1.0.0.UPF MD5 check sum: e6935728e521ae6844adca162131706c Pseudo is Ultrasoft + core correction, Zval = 3.0 Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9656 Using radial grid of 1059 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 Cr 14.00 51.99610 Cr( 1.00) H 1.00 1.00790 H( 1.00) B 3.00 10.81100 B( 1.00) 2 Sym. Ops., with inversion, found s frac. trans. isym = 1 identity cryst. s( 1) = ( 1 0 0 ) ( 0 1 0 ) ( 0 0 1 ) cart. s( 1) = ( 1.0000000 0.0000000 0.0000000 ) ( 0.0000000 1.0000000 -0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) isym = 2 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= 46 Fermi-Dirac smearing, width (Ry)= 0.0010 cart. coord. in units 2pi/alat k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0111111 k( 2) = ( 0.0000000 0.0000000 0.1707892), wk = 0.0222222 k( 3) = ( 0.0000000 0.1652735 0.0533542), wk = 0.0222222 k( 4) = ( 0.0000000 0.1652735 0.2241434), wk = 0.0222222 k( 5) = ( 0.0000000 0.1652735 -0.1174349), wk = 0.0222222 k( 6) = ( 0.0000000 0.3305469 0.1067085), wk = 0.0222222 k( 7) = ( 0.0000000 0.3305469 0.2774976), wk = 0.0222222 k( 8) = ( 0.0000000 0.3305469 -0.0640807), wk = 0.0222222 k( 9) = ( 0.1666667 0.0643180 0.0324266), wk = 0.0222222 k( 10) = ( 0.1666667 0.0643180 0.2032158), wk = 0.0222222 k( 11) = ( 0.1666667 0.0643180 -0.1383625), wk = 0.0222222 k( 12) = ( 0.1666667 0.2295915 0.0857809), wk = 0.0222222 k( 13) = ( 0.1666667 0.2295915 0.2565700), wk = 0.0222222 k( 14) = ( 0.1666667 0.2295915 -0.0850083), wk = 0.0222222 k( 15) = ( 0.1666667 0.3948649 0.1391351), wk = 0.0222222 k( 16) = ( 0.1666667 0.3948649 0.3099242), wk = 0.0222222 k( 17) = ( 0.1666667 0.3948649 -0.0316541), wk = 0.0222222 k( 18) = ( 0.1666667 -0.2662289 -0.0742818), wk = 0.0222222 k( 19) = ( 0.1666667 -0.2662289 0.0965073), wk = 0.0222222 k( 20) = ( 0.1666667 -0.2662289 -0.2450710), wk = 0.0222222 k( 21) = ( 0.1666667 -0.1009555 -0.0209276), wk = 0.0222222 k( 22) = ( 0.1666667 -0.1009555 0.1498615), wk = 0.0222222 k( 23) = ( 0.1666667 -0.1009555 -0.1917168), wk = 0.0222222 k( 24) = ( 0.3333333 0.1286360 0.0648532), wk = 0.0222222 k( 25) = ( 0.3333333 0.1286360 0.2356424), wk = 0.0222222 k( 26) = ( 0.3333333 0.1286360 -0.1059359), wk = 0.0222222 k( 27) = ( 0.3333333 0.2939095 0.1182075), wk = 0.0222222 k( 28) = ( 0.3333333 0.2939095 0.2889966), wk = 0.0222222 k( 29) = ( 0.3333333 0.2939095 -0.0525817), wk = 0.0222222 k( 30) = ( 0.3333333 0.4591829 0.1715617), wk = 0.0222222 k( 31) = ( 0.3333333 0.4591829 0.3423509), wk = 0.0222222 k( 32) = ( 0.3333333 0.4591829 0.0007725), wk = 0.0222222 k( 33) = ( 0.3333333 -0.2019109 -0.0418552), wk = 0.0222222 k( 34) = ( 0.3333333 -0.2019109 0.1289339), wk = 0.0222222 k( 35) = ( 0.3333333 -0.2019109 -0.2126444), wk = 0.0222222 k( 36) = ( 0.3333333 -0.0366375 0.0114990), wk = 0.0222222 k( 37) = ( 0.3333333 -0.0366375 0.1822882), wk = 0.0222222 k( 38) = ( 0.3333333 -0.0366375 -0.1592902), wk = 0.0222222 k( 39) = ( -0.5000000 -0.1929540 -0.0972799), wk = 0.0111111 k( 40) = ( -0.5000000 -0.1929540 0.0735093), wk = 0.0222222 k( 41) = ( -0.5000000 -0.0276805 -0.0439256), wk = 0.0222222 k( 42) = ( -0.5000000 -0.0276805 0.1268635), wk = 0.0222222 k( 43) = ( -0.5000000 -0.0276805 -0.2147148), wk = 0.0222222 k( 44) = ( -0.5000000 0.1375929 0.0094286), wk = 0.0222222 k( 45) = ( -0.5000000 0.1375929 0.1802178), wk = 0.0222222 k( 46) = ( -0.5000000 0.1375929 -0.1613606), wk = 0.0222222 cryst. coord. k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0111111 k( 2) = ( 0.0000000 0.0000000 0.3333333), wk = 0.0222222 k( 3) = ( 0.0000000 0.2000000 -0.0000000), wk = 0.0222222 k( 4) = ( 0.0000000 0.2000000 0.3333333), wk = 0.0222222 k( 5) = ( 0.0000000 0.2000000 -0.3333333), wk = 0.0222222 k( 6) = ( 0.0000000 0.4000000 -0.0000000), wk = 0.0222222 k( 7) = ( 0.0000000 0.4000000 0.3333333), wk = 0.0222222 k( 8) = ( 0.0000000 0.4000000 -0.3333333), wk = 0.0222222 k( 9) = ( 0.1666667 0.0000000 -0.0000000), wk = 0.0222222 k( 10) = ( 0.1666667 0.0000000 0.3333333), wk = 0.0222222 k( 11) = ( 0.1666667 0.0000000 -0.3333333), wk = 0.0222222 k( 12) = ( 0.1666667 0.2000000 -0.0000000), wk = 0.0222222 k( 13) = ( 0.1666667 0.2000000 0.3333333), wk = 0.0222222 k( 14) = ( 0.1666667 0.2000000 -0.3333333), wk = 0.0222222 k( 15) = ( 0.1666667 0.4000000 0.0000000), wk = 0.0222222 k( 16) = ( 0.1666667 0.4000000 0.3333333), wk = 0.0222222 k( 17) = ( 0.1666667 0.4000000 -0.3333333), wk = 0.0222222 k( 18) = ( 0.1666667 -0.4000000 0.0000000), wk = 0.0222222 k( 19) = ( 0.1666667 -0.4000000 0.3333333), wk = 0.0222222 k( 20) = ( 0.1666667 -0.4000000 -0.3333333), wk = 0.0222222 k( 21) = ( 0.1666667 -0.2000000 -0.0000000), wk = 0.0222222 k( 22) = ( 0.1666667 -0.2000000 0.3333333), wk = 0.0222222 k( 23) = ( 0.1666667 -0.2000000 -0.3333333), wk = 0.0222222 k( 24) = ( 0.3333333 0.0000000 -0.0000000), wk = 0.0222222 k( 25) = ( 0.3333333 0.0000000 0.3333333), wk = 0.0222222 k( 26) = ( 0.3333333 0.0000000 -0.3333333), wk = 0.0222222 k( 27) = ( 0.3333333 0.2000000 0.0000000), wk = 0.0222222 k( 28) = ( 0.3333333 0.2000000 0.3333333), wk = 0.0222222 k( 29) = ( 0.3333333 0.2000000 -0.3333333), wk = 0.0222222 k( 30) = ( 0.3333333 0.4000000 -0.0000000), wk = 0.0222222 k( 31) = ( 0.3333333 0.4000000 0.3333333), wk = 0.0222222 k( 32) = ( 0.3333333 0.4000000 -0.3333333), wk = 0.0222222 k( 33) = ( 0.3333333 -0.4000000 -0.0000000), wk = 0.0222222 k( 34) = ( 0.3333333 -0.4000000 0.3333333), wk = 0.0222222 k( 35) = ( 0.3333333 -0.4000000 -0.3333333), wk = 0.0222222 k( 36) = ( 0.3333333 -0.2000000 -0.0000000), wk = 0.0222222 k( 37) = ( 0.3333333 -0.2000000 0.3333333), wk = 0.0222222 k( 38) = ( 0.3333333 -0.2000000 -0.3333333), wk = 0.0222222 k( 39) = ( -0.5000000 0.0000000 0.0000000), wk = 0.0111111 k( 40) = ( -0.5000000 0.0000000 0.3333333), wk = 0.0222222 k( 41) = ( -0.5000000 0.2000000 0.0000000), wk = 0.0222222 k( 42) = ( -0.5000000 0.2000000 0.3333333), wk = 0.0222222 k( 43) = ( -0.5000000 0.2000000 -0.3333333), wk = 0.0222222 k( 44) = ( -0.5000000 0.4000000 0.0000000), wk = 0.0222222 k( 45) = ( -0.5000000 0.4000000 0.3333333), wk = 0.0222222 k( 46) = ( -0.5000000 0.4000000 -0.3333333), wk = 0.0222222 Dense grid: 133387 G-vectors FFT dimensions: ( 48, 64, 100) Smooth grid: 130359 G-vectors FFT dimensions: ( 48, 64, 100) Largest allocated arrays est. size (Mb) dimensions Kohn-Sham Wavefunctions 0.83 Mb ( 942, 58) NL pseudopotentials 1.08 Mb ( 471, 150) Each V/rho on FFT grid 0.14 Mb ( 9216) Each G-vector array 0.03 Mb ( 3708) G-vector shells 0.03 Mb ( 3662) Largest temporary arrays est. size (Mb) dimensions Auxiliary wavefunctions 3.33 Mb ( 942, 232) Each subspace H/S matrix 0.05 Mb ( 58, 58) Each matrix 0.27 Mb ( 150, 2, 58) Arrays for rho mixing 1.12 Mb ( 9216, 8) Check: negative/imaginary core charge= -0.000001 0.000000 Initial potential from superposition of free atoms starting charge 47.99674, renormalised to 48.00000 Starting wfc are 100 randomized atomic wfcs total cpu time spent up to now is 8.1 secs per-process dynamical memory: 3.8 Mb Self-consistent Calculation iteration # 1 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.00E-02, avg # of iterations = 2.9 total cpu time spent up to now is 23.7 secs total energy = -214.06130113 Ry Harris-Foulkes estimate = -229.10776598 Ry estimated scf accuracy < 18.12204226 Ry iteration # 2 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.00E-02, avg # of iterations = 6.0 total cpu time spent up to now is 45.4 secs total energy = -208.34027454 Ry Harris-Foulkes estimate = -266.06722942 Ry estimated scf accuracy < 216.77035214 Ry iteration # 3 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.00E-02, avg # of iterations = 5.0 total cpu time spent up to now is 66.1 secs total energy = -224.79883765 Ry Harris-Foulkes estimate = -228.60716901 Ry estimated scf accuracy < 21.32973423 Ry iteration # 4 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.00E-02, avg # of iterations = 2.0 total cpu time spent up to now is 77.7 secs total energy = -226.21120078 Ry Harris-Foulkes estimate = -226.46404012 Ry estimated scf accuracy < 0.72975975 Ry iteration # 5 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.52E-03, avg # of iterations = 2.0 total cpu time spent up to now is 90.1 secs total energy = -226.30216008 Ry Harris-Foulkes estimate = -226.34525117 Ry estimated scf accuracy < 0.16396611 Ry iteration # 6 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.42E-04, avg # of iterations = 1.7 total cpu time spent up to now is 101.0 secs total energy = -226.31631684 Ry Harris-Foulkes estimate = -226.34420912 Ry estimated scf accuracy < 0.11711277 Ry iteration # 7 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.44E-04, avg # of iterations = 1.0 total cpu time spent up to now is 111.3 secs total energy = -226.32416129 Ry Harris-Foulkes estimate = -226.33137524 Ry estimated scf accuracy < 0.02419830 Ry iteration # 8 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 5.04E-05, avg # of iterations = 1.8 total cpu time spent up to now is 122.3 secs total energy = -226.32669661 Ry Harris-Foulkes estimate = -226.33104409 Ry estimated scf accuracy < 0.02522439 Ry iteration # 9 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 5.04E-05, avg # of iterations = 1.0 total cpu time spent up to now is 132.6 secs total energy = -226.32808437 Ry Harris-Foulkes estimate = -226.32898766 Ry estimated scf accuracy < 0.00393853 Ry iteration # 10 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 8.21E-06, avg # of iterations = 2.1 total cpu time spent up to now is 143.7 secs total energy = -226.32854635 Ry Harris-Foulkes estimate = -226.32873110 Ry estimated scf accuracy < 0.00162410 Ry iteration # 11 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.38E-06, avg # of iterations = 1.3 total cpu time spent up to now is 154.3 secs total energy = -226.32861567 Ry Harris-Foulkes estimate = -226.32865574 Ry estimated scf accuracy < 0.00029466 Ry iteration # 12 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 6.14E-07, avg # of iterations = 1.3 total cpu time spent up to now is 164.8 secs total energy = -226.32860898 Ry Harris-Foulkes estimate = -226.32863635 Ry estimated scf accuracy < 0.00009155 Ry iteration # 13 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.91E-07, avg # of iterations = 2.1 total cpu time spent up to now is 176.1 secs total energy = -226.32861647 Ry Harris-Foulkes estimate = -226.32864108 Ry estimated scf accuracy < 0.00015518 Ry iteration # 14 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.91E-07, avg # of iterations = 1.1 total cpu time spent up to now is 186.5 secs total energy = -226.32862786 Ry Harris-Foulkes estimate = -226.32862943 Ry estimated scf accuracy < 0.00000446 Ry iteration # 15 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 9.29E-09, avg # of iterations = 2.7 total cpu time spent up to now is 199.8 secs total energy = -226.32862876 Ry Harris-Foulkes estimate = -226.32862888 Ry estimated scf accuracy < 0.00000051 Ry iteration # 16 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.07E-09, avg # of iterations = 2.0 total cpu time spent up to now is 211.3 secs total energy = -226.32862880 Ry Harris-Foulkes estimate = -226.32862885 Ry estimated scf accuracy < 0.00000028 Ry iteration # 17 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 5.81E-10, avg # of iterations = 1.0 total cpu time spent up to now is 221.8 secs total energy = -226.32862882 Ry Harris-Foulkes estimate = -226.32862885 Ry estimated scf accuracy < 0.00000019 Ry iteration # 18 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.88E-10, avg # of iterations = 1.0 total cpu time spent up to now is 232.1 secs total energy = -226.32862883 Ry Harris-Foulkes estimate = -226.32862884 Ry estimated scf accuracy < 0.00000007 Ry iteration # 19 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.56E-10, avg # of iterations = 1.0 total cpu time spent up to now is 242.5 secs End of self-consistent calculation k = 0.0000 0.0000 0.0000 ( 16309 PWs) bands (ev): -70.4474 -70.4474 -42.5420 -42.5420 -41.6226 -41.6226 -41.4604 -41.4604 -11.4816 -11.4816 -11.1944 -11.1944 -8.7334 -8.7334 -8.3778 -8.3778 -6.5978 -6.5978 -5.4321 -5.4321 -5.4244 -5.4244 -4.9596 -4.9596 -4.6944 -4.6944 -4.0915 -4.0915 -3.3636 -3.3636 -2.7458 -2.7458 -2.7185 -2.7185 -1.6253 -1.6253 -1.4555 -1.4555 -0.9887 -0.9887 -0.8199 -0.8199 0.0521 0.0521 0.4738 0.4738 0.6236 0.6236 0.9058 0.9058 1.1846 1.1846 2.3499 2.3499 2.6987 2.6987 2.7149 2.7149 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9992 0.9992 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.0000 0.1708 ( 16305 PWs) bands (ev): -70.4473 -70.4473 -42.5420 -42.5420 -41.6226 -41.6226 -41.4603 -41.4603 -11.4217 -11.4217 -11.2673 -11.2673 -8.7773 -8.7773 -8.2976 -8.2976 -6.3835 -6.3835 -5.8234 -5.8234 -5.3941 -5.3941 -5.0007 -5.0007 -4.6516 -4.6516 -4.1457 -4.1457 -3.3004 -3.3004 -2.8107 -2.8107 -2.4345 -2.4345 -1.6162 -1.6162 -1.3506 -1.3506 -1.1167 -1.1167 -0.6781 -0.6781 -0.2046 -0.2046 0.4654 0.4654 0.6312 0.6312 0.8727 0.8727 1.2312 1.2312 2.2927 2.2927 2.3794 2.3794 3.1561 3.1561 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9987 0.9987 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.1653 0.0534 ( 16306 PWs) bands (ev): -70.4473 -70.4473 -42.5420 -42.5420 -41.6226 -41.6226 -41.4603 -41.4603 -11.4280 -11.4280 -11.1780 -11.1780 -8.8337 -8.8337 -8.4919 -8.4919 -6.5001 -6.5001 -5.4780 -5.4780 -5.3831 -5.3831 -5.0047 -5.0047 -4.7115 -4.7115 -4.1402 -4.1402 -3.3097 -3.3097 -2.8521 -2.8521 -2.4600 -2.4600 -1.6900 -1.6900 -1.3657 -1.3657 -0.9273 -0.9273 -0.6500 -0.6500 -0.0596 -0.0596 0.4816 0.4816 0.6393 0.6393 0.8671 0.8671 1.1208 1.1208 2.3806 2.3806 2.7330 2.7330 2.8210 2.8210 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9976 0.9976 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.1653 0.2241 ( 16285 PWs) bands (ev): -70.4469 -70.4469 -42.5419 -42.5419 -41.6225 -41.6225 -41.4603 -41.4603 -11.3569 -11.3569 -11.2603 -11.2603 -8.8975 -8.8975 -8.3934 -8.3934 -6.1323 -6.1323 -6.0000 -6.0000 -5.4581 -5.4581 -4.9309 -4.9309 -4.7010 -4.7010 -4.1763 -4.1763 -3.2572 -3.2572 -2.7528 -2.7528 -2.3696 -2.3696 -1.6537 -1.6537 -1.2803 -1.2803 -1.0332 -1.0332 -0.5038 -0.5038 -0.2993 -0.2993 0.4666 0.4666 0.6355 0.6355 0.8268 0.8268 1.1767 1.1767 2.3420 2.3420 2.4812 2.4812 3.1209 3.1209 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9982 0.9982 0.0004 0.0004 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.1653-0.1174 ( 16284 PWs) bands (ev): -70.4468 -70.4468 -42.5419 -42.5419 -41.6225 -41.6225 -41.4603 -41.4603 -11.4038 -11.4038 -11.2070 -11.2070 -8.8909 -8.8909 -8.4022 -8.4022 -6.4843 -6.4843 -5.6376 -5.6376 -5.3418 -5.3418 -4.9381 -4.9381 -4.7160 -4.7160 -4.1732 -4.1732 -3.2513 -3.2513 -2.7701 -2.7701 -2.6104 -2.6104 -1.6820 -1.6820 -1.2282 -1.2282 -1.0333 -1.0333 -0.5919 -0.5919 -0.0631 -0.0631 0.4718 0.4718 0.6271 0.6271 0.8620 0.8620 1.1569 1.1569 2.3873 2.3873 2.4269 2.4269 3.1640 3.1640 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9990 0.9990 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.3305 0.1067 ( 16278 PWs) bands (ev): -70.4468 -70.4468 -42.5419 -42.5419 -41.6225 -41.6225 -41.4602 -41.4602 -11.3246 -11.3246 -11.1594 -11.1594 -9.0004 -9.0004 -8.6683 -8.6683 -6.2107 -6.2107 -5.7220 -5.7220 -5.3471 -5.3471 -5.0319 -5.0319 -4.7671 -4.7671 -4.2052 -4.2052 -3.2389 -3.2389 -2.7079 -2.7079 -2.3412 -2.3412 -1.7238 -1.7238 -1.2965 -1.2965 -0.7558 -0.7558 -0.3227 -0.3227 -0.1523 -0.1523 0.4367 0.4367 0.6572 0.6572 0.7267 0.7267 1.0412 1.0412 2.4176 2.4176 2.6874 2.6874 2.9733 2.9733 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9910 0.9910 0.3996 0.3996 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.3305 0.2775 ( 16286 PWs) bands (ev): -70.4469 -70.4469 -42.5419 -42.5419 -41.6225 -41.6225 -41.4603 -41.4603 -11.3013 -11.3013 -11.1839 -11.1839 -9.0819 -9.0819 -8.5571 -8.5571 -6.1665 -6.1665 -5.8272 -5.8272 -5.4634 -5.4634 -4.9034 -4.9034 -4.7510 -4.7510 -4.2000 -4.2000 -3.1890 -3.1890 -2.7552 -2.7552 -2.3916 -2.3916 -1.7585 -1.7585 -1.1527 -1.1527 -0.8638 -0.8638 -0.2188 -0.2188 -0.1522 -0.1522 0.4146 0.4146 0.6432 0.6432 0.7181 0.7181 1.0730 1.0730 2.4116 2.4116 2.6443 2.6443 2.9689 2.9689 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9968 0.9968 0.5558 0.5558 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.3305-0.0641 ( 16274 PWs) bands (ev): -70.4467 -70.4467 -42.5419 -42.5419 -41.6225 -41.6225 -41.4602 -41.4602 -11.3303 -11.3303 -11.1509 -11.1509 -9.0770 -9.0770 -8.5625 -8.5625 -6.3792 -6.3792 -5.6520 -5.6520 -5.3144 -5.3144 -4.9581 -4.9581 -4.7266 -4.7266 -4.2006 -4.2006 -3.1839 -3.1839 -2.8995 -2.8995 -2.4178 -2.4178 -1.7573 -1.7573 -1.1209 -1.1209 -0.8840 -0.8840 -0.2422 -0.2422 -0.0651 -0.0651 0.4337 0.4337 0.6488 0.6488 0.7393 0.7393 1.0568 1.0568 2.4294 2.4294 2.5768 2.5768 3.0528 3.0528 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9951 0.9951 0.2079 0.2079 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1667 0.0643 0.0324 ( 16308 PWs) bands (ev): -70.4473 -70.4473 -42.5420 -42.5420 -41.6227 -41.6227 -41.4604 -41.4604 -11.4316 -11.4316 -11.1711 -11.1711 -8.6883 -8.6883 -8.3933 -8.3933 -6.5094 -6.5094 -5.5781 -5.5781 -5.3733 -5.3733 -5.0233 -5.0233 -4.7352 -4.7352 -4.2906 -4.2906 -3.3083 -3.3083 -2.8003 -2.8003 -2.6955 -2.6955 -1.7459 -1.7459 -1.4376 -1.4376 -1.1709 -1.1709 -0.7058 -0.7058 0.0488 0.0488 0.5491 0.5491 0.6402 0.6402 0.8804 0.8804 1.1583 1.1583 2.1450 2.1450 2.7088 2.7088 2.8669 2.8669 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9974 0.9974 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1667 0.0643 0.2032 ( 16282 PWs) bands (ev): -70.4468 -70.4468 -42.5419 -42.5419 -41.6226 -41.6226 -41.4603 -41.4603 -11.3661 -11.3661 -11.2485 -11.2485 -8.7417 -8.7417 -8.3083 -8.3083 -6.2413 -6.2413 -5.9275 -5.9275 -5.3901 -5.3901 -5.0751 -5.0751 -4.7352 -4.7352 -4.3000 -4.3000 -3.3065 -3.3065 -2.8445 -2.8445 -2.4344 -2.4344 -1.6856 -1.6856 -1.3920 -1.3920 -1.2213 -1.2213 -0.5939 -0.5939 -0.2347 -0.2347 0.5532 0.5532 0.6425 0.6425 0.8566 0.8566 1.2099 1.2099 2.1264 2.1264 2.4785 2.4785 3.1794 3.1794 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9969 0.9969 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1667 0.0643-0.1384 ( 16305 PWs) bands (ev): -70.4472 -70.4472 -42.5420 -42.5420 -41.6226 -41.6226 -41.4604 -41.4604 -11.3911 -11.3911 -11.2199 -11.2199 -8.7397 -8.7397 -8.3176 -8.3176 -6.3845 -6.3845 -5.6533 -5.6533 -5.3902 -5.3902 -5.1152 -5.1152 -4.8306 -4.8306 -4.3320 -4.3320 -3.2434 -3.2434 -2.8793 -2.8793 -2.4582 -2.4582 -1.6490 -1.6490 -1.4591 -1.4591 -1.0907 -1.0907 -0.6397 -0.6397 -0.2004 -0.2004 0.5260 0.5260 0.6303 0.6303 0.8341 0.8341 1.2139 1.2139 2.0800 2.0800 2.5194 2.5194 3.2193 3.2193 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9987 0.9987 0.0002 0.0002 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1667 0.2296 0.0858 ( 16288 PWs) bands (ev): -70.4468 -70.4468 -42.5420 -42.5420 -41.6226 -41.6226 -41.4604 -41.4604 -11.3618 -11.3618 -11.1533 -11.1533 -8.8146 -8.8146 -8.5227 -8.5227 -6.3253 -6.3253 -5.6463 -5.6463 -5.4117 -5.4117 -5.0643 -5.0643 -4.8090 -4.8090 -4.3453 -4.3453 -3.1993 -3.1993 -2.7772 -2.7772 -2.5169 -2.5169 -1.8227 -1.8227 -1.4105 -1.4105 -1.0558 -1.0558 -0.4113 -0.4113 -0.0475 -0.0475 0.5025 0.5025 0.6654 0.6654 0.7997 0.7997 1.0998 1.0998 2.1657 2.1657 2.8382 2.8382 2.9356 2.9356 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9837 0.9837 0.0031 0.0031 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1667 0.2296 0.2566 ( 16280 PWs) bands (ev): -70.4467 -70.4467 -42.5419 -42.5419 -41.6225 -41.6225 -41.4604 -41.4604 -11.3038 -11.3038 -11.2185 -11.2185 -8.8892 -8.8892 -8.4182 -8.4182 -6.0674 -6.0674 -5.9127 -5.9127 -5.4881 -5.4881 -5.0384 -5.0384 -4.8854 -4.8854 -4.3619 -4.3619 -3.1625 -3.1625 -2.8402 -2.8402 -2.3346 -2.3346 -1.7213 -1.7213 -1.2994 -1.2994 -1.1115 -1.1115 -0.3597 -0.3597 -0.2849 -0.2849 0.4785 0.4785 0.6458 0.6458 0.7787 0.7787 1.1751 1.1751 2.1880 2.1880 2.5976 2.5976 3.1488 3.1488 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9961 0.9961 0.0144 0.0144 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1667 0.2296-0.0850 ( 16294 PWs) bands (ev): -70.4470 -70.4470 -42.5420 -42.5420 -41.6226 -41.6226 -41.4604 -41.4604 -11.3543 -11.3543 -11.1616 -11.1616 -8.8743 -8.8743 -8.4414 -8.4414 -6.3858 -6.3858 -5.5587 -5.5587 -5.3856 -5.3856 -5.0622 -5.0622 -4.8946 -4.8946 -4.3878 -4.3878 -3.1266 -3.1266 -2.8387 -2.8387 -2.5444 -2.5444 -1.7881 -1.7881 -1.3365 -1.3365 -1.0059 -1.0059 -0.4652 -0.4652 -0.0272 -0.0272 0.4674 0.4674 0.6467 0.6467 0.7986 0.7986 1.1374 1.1374 2.1242 2.1242 2.6397 2.6397 3.2214 3.2214 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9958 0.9958 0.0034 0.0034 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1667 0.3949 0.1391 ( 16289 PWs) bands (ev): -70.4469 -70.4469 -42.5419 -42.5419 -41.6226 -41.6226 -41.4604 -41.4604 -11.2778 -11.2778 -11.1411 -11.1411 -8.9515 -8.9515 -8.6679 -8.6679 -6.0444 -6.0444 -5.8109 -5.8109 -5.3772 -5.3772 -5.1246 -5.1246 -4.8661 -4.8661 -4.3176 -4.3176 -3.2065 -3.2065 -2.8394 -2.8394 -2.2994 -2.2994 -1.8083 -1.8083 -1.3371 -1.3371 -0.8484 -0.8484 -0.2453 -0.2453 -0.1614 -0.1614 0.4708 0.4708 0.6647 0.6647 0.7145 0.7145 1.0422 1.0422 2.1822 2.1822 2.8638 2.8638 3.0081 3.0081 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9844 0.9844 0.6198 0.6198 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1667 0.3949 0.3099 ( 16278 PWs) bands (ev): -70.4467 -70.4467 -42.5419 -42.5419 -41.6225 -41.6225 -41.4604 -41.4604 -11.2714 -11.2714 -11.1465 -11.1465 -9.0394 -9.0394 -8.5525 -8.5525 -6.1732 -6.1732 -5.7328 -5.7328 -5.3945 -5.3945 -5.0615 -5.0615 -4.8896 -4.8896 -4.3001 -4.3001 -3.1710 -3.1710 -2.9412 -2.9412 -2.3454 -2.3454 -1.7535 -1.7535 -1.1431 -1.1431 -1.0039 -1.0039 -0.2615 -0.2615 -0.1483 -0.1483 0.4910 0.4910 0.6487 0.6487 0.7218 0.7218 1.0882 1.0882 2.2007 2.2007 2.8039 2.8039 3.0024 3.0024 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9951 0.9951 0.4877 0.4877 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1667 0.3949-0.0317 ( 16279 PWs) bands (ev): -70.4467 -70.4467 -42.5419 -42.5419 -41.6225 -41.6225 -41.4603 -41.4603 -11.2870 -11.2870 -11.1288 -11.1288 -9.0237 -9.0237 -8.5768 -8.5768 -6.2275 -6.2275 -5.6598 -5.6598 -5.3892 -5.3892 -5.1018 -5.1018 -4.8222 -4.8222 -4.3186 -4.3186 -3.1396 -3.1396 -2.8508 -2.8508 -2.5147 -2.5147 -1.8505 -1.8505 -1.2464 -1.2464 -0.8464 -0.8464 -0.2409 -0.2409 -0.0485 -0.0485 0.4803 0.4803 0.6593 0.6593 0.7263 0.7263 1.0448 1.0448 2.1555 2.1555 2.8009 2.8009 3.0688 3.0688 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9895 0.9895 0.4071 0.4071 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1667-0.2662-0.0743 ( 16281 PWs) bands (ev): -70.4468 -70.4468 -42.5419 -42.5419 -41.6225 -41.6225 -41.4604 -41.4604 -11.3133 -11.3133 -11.1411 -11.1411 -8.9064 -8.9064 -8.6344 -8.6344 -6.2797 -6.2797 -5.5754 -5.5754 -5.2529 -5.2529 -5.1980 -5.1980 -4.8200 -4.8200 -4.2472 -4.2472 -3.3239 -3.3239 -2.9838 -2.9838 -2.2933 -2.2933 -1.7313 -1.7313 -1.2959 -1.2959 -0.8690 -0.8690 -0.4368 -0.4368 -0.2533 -0.2533 0.5319 0.5319 0.6787 0.6787 0.7969 0.7969 1.0512 1.0512 2.1747 2.1747 2.8945 2.8945 2.9547 2.9547 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9576 0.9576 0.0038 0.0038 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1667-0.2662 0.0965 ( 16262 PWs) bands (ev): -70.4463 -70.4463 -42.5419 -42.5419 -41.6225 -41.6225 -41.4603 -41.4603 -11.3118 -11.3118 -11.1414 -11.1414 -8.9884 -8.9884 -8.5250 -8.5250 -6.3649 -6.3649 -5.6481 -5.6481 -5.2648 -5.2648 -5.0638 -5.0638 -4.7504 -4.7504 -4.2290 -4.2290 -3.3101 -3.3101 -2.9642 -2.9642 -2.5481 -2.5481 -1.7229 -1.7229 -1.1227 -1.1227 -1.0621 -1.0621 -0.4207 -0.4207 -0.0945 -0.0945 0.5520 0.5520 0.6743 0.6743 0.8231 0.8231 1.0662 1.0662 2.1594 2.1594 2.7624 2.7624 3.1096 3.1096 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9690 0.9690 0.0006 0.0006 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1667-0.2662-0.2451 ( 16272 PWs) bands (ev): -70.4466 -70.4466 -42.5419 -42.5419 -41.6225 -41.6225 -41.4603 -41.4603 -11.2791 -11.2791 -11.1780 -11.1780 -8.9837 -8.9837 -8.5374 -8.5374 -6.0338 -6.0338 -5.9177 -5.9177 -5.4061 -5.4061 -5.0455 -5.0455 -4.7948 -4.7948 -4.2310 -4.2310 -3.2758 -3.2758 -2.8663 -2.8663 -2.4400 -2.4400 -1.8045 -1.8045 -1.2342 -1.2342 -0.8644 -0.8644 -0.3838 -0.3838 -0.2416 -0.2416 0.5439 0.5439 0.6776 0.6776 0.7849 0.7849 1.0681 1.0681 2.1512 2.1512 2.7781 2.7781 3.0628 3.0628 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9608 0.9608 0.0091 0.0091 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1667-0.1010-0.0209 ( 16288 PWs) bands (ev): -70.4469 -70.4469 -42.5420 -42.5420 -41.6226 -41.6226 -41.4603 -41.4603 -11.4072 -11.4072 -11.1608 -11.1608 -8.7451 -8.7451 -8.4663 -8.4663 -6.5013 -6.5013 -5.4667 -5.4667 -5.3283 -5.3283 -5.0892 -5.0892 -4.7255 -4.7255 -4.2257 -4.2257 -3.4052 -3.4052 -2.9852 -2.9852 -2.4957 -2.4957 -1.7345 -1.7345 -1.3648 -1.3648 -1.0591 -1.0591 -0.7029 -0.7029 -0.0837 -0.0837 0.5335 0.5335 0.6504 0.6504 0.9088 0.9088 1.1339 1.1339 2.1589 2.1589 2.7598 2.7598 2.9105 2.9105 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9945 0.9945 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1667-0.1010 0.1499 ( 16293 PWs) bands (ev): -70.4471 -70.4471 -42.5420 -42.5420 -41.6226 -41.6226 -41.4603 -41.4603 -11.3706 -11.3706 -11.2043 -11.2043 -8.8062 -8.8062 -8.3748 -8.3748 -6.4050 -6.4050 -5.7619 -5.7619 -5.3071 -5.3071 -5.0138 -5.0138 -4.6741 -4.6741 -4.2147 -4.2147 -3.4136 -3.4136 -2.8437 -2.8437 -2.6428 -2.6428 -1.7099 -1.7099 -1.2588 -1.2588 -1.1926 -1.1926 -0.6714 -0.6714 -0.0920 -0.0920 0.5453 0.5453 0.6540 0.6540 0.9240 0.9240 1.1556 1.1556 2.1187 2.1187 2.5903 2.5903 3.1859 3.1859 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9929 0.9929 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1667-0.1010-0.1917 ( 16281 PWs) bands (ev): -70.4468 -70.4468 -42.5419 -42.5419 -41.6226 -41.6226 -41.4603 -41.4603 -11.3460 -11.3460 -11.2319 -11.2319 -8.8091 -8.8091 -8.3776 -8.3776 -6.2128 -6.2128 -5.8546 -5.8546 -5.3824 -5.3824 -5.0752 -5.0752 -4.7543 -4.7543 -4.2307 -4.2307 -3.3626 -3.3626 -2.9568 -2.9568 -2.2979 -2.2979 -1.7295 -1.7295 -1.3708 -1.3708 -1.0216 -1.0216 -0.5515 -0.5515 -0.3828 -0.3828 0.5299 0.5299 0.6596 0.6596 0.8623 0.8623 1.1791 1.1791 2.1124 2.1124 2.5687 2.5687 3.2069 3.2069 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9893 0.9893 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3333 0.1286 0.0649 ( 16282 PWs) bands (ev): -70.4466 -70.4466 -42.5420 -42.5420 -41.6226 -41.6226 -41.4606 -41.4606 -11.3267 -11.3267 -11.1234 -11.1234 -8.5907 -8.5907 -8.4244 -8.4244 -6.2812 -6.2812 -5.8328 -5.8328 -5.3625 -5.3625 -5.1412 -5.1412 -4.8684 -4.8684 -4.5766 -4.5766 -3.4614 -3.4614 -2.7480 -2.7480 -2.5620 -2.5620 -1.9731 -1.9731 -1.5487 -1.5487 -1.3006 -1.3006 -0.4318 -0.4318 -0.0152 -0.0152 0.5255 0.5255 0.7032 0.7032 0.8157 0.8157 1.1405 1.1405 1.9088 1.9088 2.6593 2.6593 3.1729 3.1729 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.7894 0.7894 0.0010 0.0010 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3333 0.1286 0.2356 ( 16301 PWs) bands (ev): -70.4470 -70.4470 -42.5421 -42.5421 -41.6227 -41.6227 -41.4607 -41.4607 -11.2769 -11.2769 -11.1798 -11.1798 -8.6602 -8.6602 -8.3379 -8.3379 -6.0948 -6.0948 -5.8942 -5.8942 -5.3739 -5.3739 -5.2836 -5.2836 -4.9595 -4.9595 -4.6013 -4.6013 -3.5021 -3.5021 -2.7284 -2.7284 -2.3937 -2.3937 -1.8257 -1.8257 -1.5653 -1.5653 -1.2244 -1.2244 -0.3874 -0.3874 -0.3249 -0.3249 0.5077 0.5077 0.7007 0.7007 0.7964 0.7964 1.2151 1.2151 1.8892 1.8892 2.7009 2.7009 3.2047 3.2047 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.8177 0.8177 0.0040 0.0040 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3333 0.1286-0.1059 ( 16312 PWs) bands (ev): -70.4473 -70.4473 -42.5421 -42.5421 -41.6228 -41.6228 -41.4607 -41.4607 -11.3007 -11.3007 -11.1535 -11.1535 -8.6514 -8.6514 -8.3518 -8.3518 -6.2187 -6.2187 -5.6608 -5.6608 -5.4497 -5.4497 -5.2477 -5.2477 -5.0094 -5.0094 -4.6659 -4.6659 -3.4277 -3.4277 -2.7582 -2.7582 -2.4027 -2.4027 -1.7914 -1.7914 -1.4912 -1.4912 -1.2772 -1.2772 -0.5675 -0.5675 -0.1359 -0.1359 0.4739 0.4739 0.6904 0.6904 0.7842 0.7842 1.2120 1.2120 1.8534 1.8534 2.6545 2.6545 3.3216 3.3216 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9056 0.9056 0.0096 0.0096 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3333 0.2939 0.1182 ( 16279 PWs) bands (ev): -70.4465 -70.4465 -42.5420 -42.5420 -41.6226 -41.6226 -41.4606 -41.4606 -11.2701 -11.2701 -11.1106 -11.1106 -8.7009 -8.7009 -8.5264 -8.5264 -6.0740 -6.0740 -5.8594 -5.8594 -5.4604 -5.4604 -5.1259 -5.1259 -4.9803 -4.9803 -4.5585 -4.5585 -3.4447 -3.4447 -2.7649 -2.7649 -2.4078 -2.4078 -1.9885 -1.9885 -1.5209 -1.5209 -1.1539 -1.1539 -0.2230 -0.2230 -0.1304 -0.1304 0.4515 0.4515 0.7107 0.7107 0.7722 0.7722 1.1109 1.1109 1.9104 1.9104 2.7930 2.7930 3.2286 3.2286 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.6826 0.6826 0.0228 0.0228 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3333 0.2939 0.2890 ( 16281 PWs) bands (ev): -70.4466 -70.4466 -42.5420 -42.5420 -41.6226 -41.6226 -41.4606 -41.4606 -11.2328 -11.2328 -11.1515 -11.1515 -8.7836 -8.7836 -8.4259 -8.4259 -5.9760 -5.9760 -5.7649 -5.7649 -5.5327 -5.5327 -5.2520 -5.2520 -5.1007 -5.1007 -4.5859 -4.5859 -3.4081 -3.4081 -2.8349 -2.8349 -2.2472 -2.2472 -1.7890 -1.7890 -1.4216 -1.4216 -1.1952 -1.1952 -0.4377 -0.4377 -0.2096 -0.2096 0.4285 0.4285 0.7054 0.7054 0.7652 0.7652 1.2006 1.2006 1.9127 1.9127 2.7914 2.7914 3.2224 3.2224 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 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.7612 0.7612 0.0377 0.0377 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3333 0.2939-0.0526 ( 16277 PWs) bands (ev): -70.4464 -70.4464 -42.5420 -42.5420 -41.6226 -41.6226 -41.4605 -41.4605 -11.2679 -11.2679 -11.1126 -11.1126 -8.7598 -8.7598 -8.4574 -8.4574 -6.1397 -6.1397 -5.7174 -5.7174 -5.4848 -5.4848 -5.1972 -5.1972 -4.9803 -4.9803 -4.6139 -4.6139 -3.3684 -3.3684 -2.7360 -2.7360 -2.5139 -2.5139 -1.9303 -1.9303 -1.4423 -1.4423 -1.1459 -1.1459 -0.3808 -0.3808 -0.0512 -0.0512 0.4460 0.4460 0.7012 0.7012 0.7733 0.7733 1.1524 1.1524 1.8649 1.8649 2.8453 2.8453 3.2708 3.2708 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.8120 0.8120 0.0211 0.0211 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3333 0.4592 0.1716 ( 16302 PWs) bands (ev): -70.4471 -70.4471 -42.5421 -42.5421 -41.6227 -41.6227 -41.4606 -41.4606 -11.2138 -11.2138 -11.1066 -11.1066 -8.7992 -8.7992 -8.6391 -8.6391 -5.9517 -5.9517 -5.7457 -5.7457 -5.5627 -5.5627 -5.0950 -5.0950 -4.9985 -4.9985 -4.4511 -4.4511 -3.5812 -3.5812 -2.9491 -2.9491 -2.2453 -2.2453 -1.8674 -1.8674 -1.3651 -1.3651 -1.0418 -1.0418 -0.3481 -0.3481 -0.2220 -0.2220 0.5304 0.5304 0.6941 0.6941 0.7311 0.7311 1.0726 1.0726 1.9290 1.9290 2.9561 2.9561 3.1342 3.1342 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.8792 0.8792 0.3252 0.3252 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3333 0.4592 0.3424 ( 16301 PWs) bands (ev): -70.4471 -70.4471 -42.5421 -42.5421 -41.6227 -41.6227 -41.4607 -41.4607 -11.2136 -11.2136 -11.1055 -11.1055 -8.8919 -8.8919 -8.5307 -8.5307 -6.0455 -6.0455 -5.6929 -5.6929 -5.4919 -5.4919 -5.1719 -5.1719 -4.9892 -4.9892 -4.4375 -4.4375 -3.5760 -3.5760 -2.9150 -2.9150 -2.3695 -2.3695 -1.8089 -1.8089 -1.2082 -1.2082 -1.1398 -1.1398 -0.4366 -0.4366 -0.1750 -0.1750 0.5431 0.5431 0.7010 0.7010 0.7347 0.7347 1.1171 1.1171 1.9211 1.9211 2.9643 2.9643 3.1167 3.1167 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.8141 0.8141 0.2698 0.2698 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3333 0.4592 0.0008 ( 16293 PWs) bands (ev): -70.4469 -70.4469 -42.5421 -42.5421 -41.6227 -41.6227 -41.4606 -41.4606 -11.2217 -11.2217 -11.0965 -11.0965 -8.8678 -8.8678 -8.5645 -8.5645 -6.0309 -6.0309 -5.7428 -5.7428 -5.4318 -5.4318 -5.2497 -5.2497 -4.8977 -4.8977 -4.4348 -4.4348 -3.5552 -3.5552 -2.7601 -2.7601 -2.5629 -2.5629 -1.9991 -1.9991 -1.2945 -1.2945 -0.9701 -0.9701 -0.4008 -0.4008 -0.0795 -0.0795 0.5653 0.5653 0.6994 0.6994 0.7371 0.7371 1.0747 1.0747 1.9005 1.9005 3.0311 3.0311 3.0933 3.0933 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.8317 0.8317 0.2364 0.2364 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3333-0.2019-0.0419 ( 16316 PWs) bands (ev): -70.4475 -70.4475 -42.5422 -42.5422 -41.6228 -41.6228 -41.4607 -41.4607 -11.2495 -11.2495 -11.1069 -11.1069 -8.7487 -8.7487 -8.6133 -8.6133 -6.1860 -6.1860 -5.5857 -5.5857 -5.4538 -5.4538 -5.1337 -5.1337 -4.8095 -4.8095 -4.4130 -4.4130 -3.7649 -3.7649 -3.0504 -3.0504 -2.2318 -2.2318 -1.8389 -1.8389 -1.3236 -1.3236 -1.1159 -1.1159 -0.4583 -0.4583 -0.2762 -0.2762 0.5267 0.5267 0.6772 0.6772 0.8325 0.8325 1.0880 1.0880 1.9354 1.9354 2.9339 2.9339 3.1064 3.1064 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9618 0.9618 0.0003 0.0003 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3333-0.2019 0.1289 ( 16306 PWs) bands (ev): -70.4473 -70.4473 -42.5421 -42.5421 -41.6228 -41.6228 -41.4606 -41.4606 -11.2467 -11.2467 -11.1086 -11.1086 -8.8400 -8.8400 -8.5080 -8.5080 -6.2140 -6.2140 -5.7315 -5.7315 -5.3041 -5.3041 -5.1634 -5.1634 -4.7349 -4.7349 -4.3548 -4.3548 -3.8206 -3.8206 -2.8872 -2.8872 -2.5640 -2.5640 -1.8980 -1.8980 -1.2167 -1.2167 -1.1395 -1.1395 -0.5161 -0.5161 -0.1072 -0.1072 0.5370 0.5370 0.6892 0.6892 0.8761 0.8761 1.0985 1.0985 1.9145 1.9145 2.9668 2.9668 3.1370 3.1370 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9125 0.9125 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3333-0.2019-0.2126 ( 16291 PWs) bands (ev): -70.4469 -70.4469 -42.5421 -42.5421 -41.6227 -41.6227 -41.4606 -41.4606 -11.2220 -11.2220 -11.1359 -11.1359 -8.8291 -8.8291 -8.5266 -8.5266 -5.9424 -5.9424 -5.8856 -5.8856 -5.3844 -5.3844 -5.2216 -5.2216 -4.8170 -4.8170 -4.3571 -4.3571 -3.7830 -3.7830 -2.8907 -2.8907 -2.3746 -2.3746 -1.9660 -1.9660 -1.2501 -1.2501 -1.0050 -1.0050 -0.5088 -0.5088 -0.2547 -0.2547 0.5510 0.5510 0.6920 0.6920 0.8391 0.8391 1.1032 1.1032 1.9189 1.9189 2.8688 2.8688 3.1949 3.1949 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.8948 0.8948 0.0002 0.0002 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3333-0.0366 0.0115 ( 16299 PWs) bands (ev): -70.4470 -70.4470 -42.5421 -42.5421 -41.6227 -41.6227 -41.4606 -41.4606 -11.3172 -11.3172 -11.1185 -11.1185 -8.6218 -8.6218 -8.4806 -8.4806 -6.3421 -6.3421 -5.6736 -5.6736 -5.3158 -5.3158 -5.1723 -5.1723 -4.7503 -4.7503 -4.5140 -4.5140 -3.6670 -3.6670 -2.9299 -2.9299 -2.4326 -2.4326 -1.8807 -1.8807 -1.3914 -1.3914 -1.3323 -1.3323 -0.5795 -0.5795 -0.1077 -0.1077 0.5539 0.5539 0.6769 0.6769 0.8790 0.8790 1.1262 1.1262 1.9189 1.9189 2.7346 2.7346 3.1529 3.1529 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9629 0.9629 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3333-0.0366 0.1823 ( 16310 PWs) bands (ev): -70.4473 -70.4473 -42.5422 -42.5422 -41.6228 -41.6228 -41.4606 -41.4606 -11.2853 -11.2853 -11.1547 -11.1547 -8.6976 -8.6976 -8.3891 -8.3891 -6.2266 -6.2266 -5.8524 -5.8524 -5.3132 -5.3132 -5.1698 -5.1698 -4.7554 -4.7554 -4.4402 -4.4402 -3.7510 -3.7510 -2.7165 -2.7165 -2.6151 -2.6151 -1.9283 -1.9283 -1.4387 -1.4387 -1.1796 -1.1796 -0.5842 -0.5842 -0.1537 -0.1537 0.5684 0.5684 0.6860 0.6860 0.8949 0.8949 1.1490 1.1490 1.8869 1.8869 2.8006 2.8006 3.2054 3.2054 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9300 0.9300 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3333-0.0366-0.1593 ( 16301 PWs) bands (ev): -70.4471 -70.4471 -42.5421 -42.5421 -41.6227 -41.6227 -41.4606 -41.4606 -11.2741 -11.2741 -11.1673 -11.1673 -8.6967 -8.6967 -8.3950 -8.3950 -6.1570 -6.1570 -5.6994 -5.6994 -5.3969 -5.3969 -5.3069 -5.3069 -4.8508 -4.8508 -4.5034 -4.5034 -3.6994 -3.6994 -2.8425 -2.8425 -2.2833 -2.2833 -1.8571 -1.8571 -1.4018 -1.4018 -1.1813 -1.1813 -0.4942 -0.4942 -0.4205 -0.4205 0.5514 0.5514 0.6734 0.6734 0.8386 0.8386 1.1735 1.1735 1.8879 1.8879 2.6657 2.6657 3.3252 3.3252 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9709 0.9709 0.0002 0.0002 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.5000-0.1930-0.0973 ( 16252 PWs) bands (ev): -70.4458 -70.4458 -42.5420 -42.5420 -41.6226 -41.6226 -41.4605 -41.4605 -11.2714 -11.2714 -11.0989 -11.0989 -8.5333 -8.5333 -8.4440 -8.4440 -6.0775 -6.0775 -6.0273 -6.0273 -5.3689 -5.3689 -5.2158 -5.2158 -4.9466 -4.9466 -4.6847 -4.6847 -3.6010 -3.6010 -2.7018 -2.7018 -2.4468 -2.4468 -2.0902 -2.0902 -1.6751 -1.6751 -1.2525 -1.2525 -0.1679 -0.1679 -0.1464 -0.1464 0.4292 0.4292 0.7143 0.7143 0.7856 0.7856 1.1474 1.1474 1.8453 1.8453 2.6112 2.6112 3.3789 3.3789 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.6234 0.6234 0.0087 0.0087 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.5000-0.1930 0.0735 ( 16282 PWs) bands (ev): -70.4465 -70.4465 -42.5421 -42.5421 -41.6226 -41.6226 -41.4607 -41.4607 -11.2411 -11.2411 -11.1331 -11.1331 -8.6054 -8.6054 -8.3622 -8.3622 -5.9783 -5.9783 -5.9254 -5.9254 -5.4464 -5.4464 -5.3114 -5.3114 -5.0525 -5.0525 -4.7765 -4.7765 -3.5807 -3.5807 -2.6800 -2.6800 -2.3495 -2.3495 -1.8731 -1.8731 -1.5496 -1.5496 -1.3275 -1.3275 -0.4548 -0.4548 -0.1441 -0.1441 0.3883 0.3883 0.7103 0.7103 0.7659 0.7659 1.2343 1.2343 1.7971 1.7971 2.7698 2.7698 3.3046 3.3046 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.6894 0.6894 0.0360 0.0360 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.5000-0.0277-0.0439 ( 16312 PWs) bands (ev): -70.4473 -70.4473 -42.5422 -42.5422 -41.6228 -41.6228 -41.4608 -41.4608 -11.2459 -11.2459 -11.0934 -11.0934 -8.5921 -8.5921 -8.5140 -8.5140 -6.1177 -6.1177 -5.8515 -5.8515 -5.4256 -5.4256 -5.1950 -5.1950 -4.9069 -4.9069 -4.6283 -4.6283 -3.7068 -3.7068 -2.8046 -2.8046 -2.3834 -2.3834 -2.0141 -2.0141 -1.5465 -1.5465 -1.2347 -1.2347 -0.3502 -0.3502 -0.1625 -0.1625 0.4983 0.4983 0.7066 0.7066 0.7856 0.7856 1.1247 1.1247 1.8403 1.8403 2.7331 2.7331 3.3463 3.3463 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.7450 0.7450 0.0087 0.0087 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.5000-0.0277 0.1269 ( 16307 PWs) bands (ev): -70.4471 -70.4471 -42.5422 -42.5422 -41.6228 -41.6228 -41.4608 -41.4608 -11.2124 -11.2124 -11.1301 -11.1301 -8.6778 -8.6778 -8.4190 -8.4190 -5.9609 -5.9609 -5.7805 -5.7805 -5.5474 -5.5474 -5.2966 -5.2966 -5.0189 -5.0189 -4.6752 -4.6752 -3.7090 -3.7090 -2.7443 -2.7443 -2.3014 -2.3014 -1.8305 -1.8305 -1.3764 -1.3764 -1.3360 -1.3360 -0.4821 -0.4821 -0.3016 -0.3016 0.4680 0.4680 0.7045 0.7045 0.7703 0.7703 1.1981 1.1981 1.8131 1.8131 2.7732 2.7732 3.3597 3.3597 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.7725 0.7725 0.0263 0.0263 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.5000-0.0277-0.2147 ( 16300 PWs) bands (ev): -70.4470 -70.4470 -42.5421 -42.5421 -41.6227 -41.6227 -41.4608 -41.4608 -11.2318 -11.2318 -11.1086 -11.1086 -8.6642 -8.6642 -8.4352 -8.4352 -6.0598 -6.0598 -5.8798 -5.8798 -5.4672 -5.4672 -5.1735 -5.1735 -4.9345 -4.9345 -4.6356 -4.6356 -3.7318 -3.7318 -2.6258 -2.6258 -2.5569 -2.5569 -2.0338 -2.0338 -1.4776 -1.4776 -1.1899 -1.1899 -0.4128 -0.4128 -0.1748 -0.1748 0.5057 0.5057 0.7080 0.7080 0.7868 0.7868 1.1614 1.1614 1.8010 1.8010 2.9568 2.9568 3.2271 3.2271 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.7240 0.7240 0.0080 0.0080 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.5000 0.1376 0.0094 ( 16304 PWs) bands (ev): -70.4471 -70.4471 -42.5422 -42.5422 -41.6228 -41.6228 -41.4607 -41.4607 -11.1953 -11.1953 -11.0921 -11.0921 -8.6800 -8.6800 -8.6290 -8.6290 -5.9917 -5.9917 -5.7133 -5.7133 -5.6130 -5.6130 -5.1293 -5.1293 -4.7640 -4.7640 -4.5329 -4.5329 -3.9650 -3.9650 -2.9921 -2.9921 -2.2035 -2.2035 -1.9241 -1.9241 -1.3460 -1.3460 -1.1896 -1.1896 -0.4327 -0.4327 -0.2595 -0.2595 0.5151 0.5151 0.6790 0.6790 0.7858 0.7858 1.1061 1.1061 1.8583 1.8583 2.9286 2.9286 3.2163 3.2163 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9567 0.9567 0.0086 0.0086 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.5000 0.1376 0.1802 ( 16292 PWs) bands (ev): -70.4469 -70.4469 -42.5421 -42.5421 -41.6227 -41.6227 -41.4607 -41.4607 -11.1851 -11.1851 -11.1019 -11.1019 -8.7771 -8.7771 -8.5271 -8.5271 -5.8949 -5.8949 -5.8376 -5.8376 -5.5578 -5.5578 -5.1599 -5.1599 -4.8075 -4.8075 -4.4816 -4.4816 -4.0202 -4.0202 -2.8506 -2.8506 -2.3528 -2.3528 -1.9938 -1.9938 -1.2221 -1.2221 -1.1471 -1.1471 -0.5233 -0.5233 -0.2160 -0.2160 0.5383 0.5383 0.6832 0.6832 0.7943 0.7943 1.1311 1.1311 1.8387 1.8387 2.9247 2.9247 3.2631 3.2631 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9421 0.9421 0.0046 0.0046 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.5000 0.1376-0.1614 ( 16311 PWs) bands (ev): -70.4473 -70.4473 -42.5422 -42.5422 -41.6228 -41.6228 -41.4608 -41.4608 -11.1995 -11.1995 -11.0861 -11.0861 -8.7687 -8.7687 -8.5374 -8.5374 -6.0483 -6.0483 -5.7878 -5.7878 -5.4693 -5.4693 -5.1294 -5.1294 -4.7808 -4.7808 -4.4493 -4.4493 -4.0116 -4.0116 -2.7999 -2.7999 -2.5386 -2.5386 -2.0691 -2.0691 -1.2584 -1.2584 -1.0990 -1.0990 -0.5082 -0.5082 -0.1076 -0.1076 0.5348 0.5348 0.6886 0.6886 0.8204 0.8204 1.1129 1.1129 1.8329 1.8329 3.0751 3.0751 3.1497 3.1497 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9161 0.9161 0.0007 0.0007 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 the Fermi energy is 0.7211 ev ! total energy = -226.32862884 Ry Harris-Foulkes estimate = -226.32862884 Ry estimated scf accuracy < 7.6E-09 Ry The total energy is the sum of the following terms: one-electron contribution = -201.63001095 Ry hartree contribution = 109.57298574 Ry xc contribution = -49.25557443 Ry ewald contribution = -85.01527904 Ry smearing contrib. (-TS) = -0.00075015 Ry convergence has been achieved in 19 iterations Writing output data file CrxB3H8x2.save init_run : 13.89s CPU 7.41s WALL ( 1 calls) electrons : 435.12s CPU 234.75s WALL ( 1 calls) Called by init_run: wfcinit : 12.80s CPU 6.73s WALL ( 1 calls) potinit : 0.46s CPU 0.25s WALL ( 1 calls) Called by electrons: c_bands : 373.26s CPU 202.18s WALL ( 19 calls) sum_band : 59.27s CPU 30.94s WALL ( 19 calls) v_of_rho : 0.23s CPU 0.12s WALL ( 20 calls) v_h : 0.01s CPU 0.01s WALL ( 20 calls) v_xc : 0.21s CPU 0.12s WALL ( 20 calls) newd : 1.53s CPU 0.85s WALL ( 20 calls) mix_rho : 0.38s CPU 0.19s WALL ( 19 calls) Called by c_bands: init_us_2 : 2.96s CPU 1.56s WALL ( 1794 calls) cegterg : 353.93s CPU 192.32s WALL ( 874 calls) Called by sum_band: sum_band:bec : 2.18s CPU 1.11s WALL ( 874 calls) addusdens : 0.46s CPU 0.29s WALL ( 19 calls) Called by *egterg: h_psi : 244.91s CPU 132.08s WALL ( 2706 calls) s_psi : 16.06s CPU 8.49s WALL ( 2706 calls) g_psi : 0.75s CPU 0.43s WALL ( 1786 calls) cdiaghg : 37.91s CPU 21.44s WALL ( 2660 calls) cegterg:over : 18.70s CPU 10.28s WALL ( 1786 calls) cegterg:upda : 15.74s CPU 8.50s WALL ( 1786 calls) cegterg:last : 7.65s CPU 4.87s WALL ( 966 calls) cdiaghg:chol : 2.16s CPU 1.27s WALL ( 2660 calls) cdiaghg:inve : 1.21s CPU 0.68s WALL ( 2660 calls) cdiaghg:para : 1.94s CPU 1.17s WALL ( 5320 calls) Called by h_psi: h_psi:vloc : 204.92s CPU 110.89s WALL ( 2706 calls) h_psi:vnl : 38.74s CPU 20.51s WALL ( 2706 calls) add_vuspsi : 19.41s CPU 10.19s WALL ( 2706 calls) General routines calbec : 27.28s CPU 14.42s WALL ( 3580 calls) fft : 0.49s CPU 0.27s WALL ( 604 calls) ffts : 0.11s CPU 0.06s WALL ( 156 calls) fftw : 228.71s CPU 123.12s WALL ( 603160 calls) interpolate : 0.22s CPU 0.12s WALL ( 156 calls) Parallel routines fft_scatter : 107.28s CPU 58.01s WALL ( 603920 calls) PWSCF : 7m36.12s CPU 4m21.28s WALL This run was terminated on: 20:14:55 3Aug2017 =------------------------------------------------------------------------------= JOB DONE. =------------------------------------------------------------------------------=