Program PWSCF v.5.3.0 (svn rev. 11974) starts on 5Jan2017 at 20:55:34 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 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 72 42 12 3046 1336 205 Max 73 43 13 3048 1356 209 Sum 2607 1515 435 109693 48481 7471 bravais-lattice index = 14 lattice parameter (alat) = 9.0140 a.u. unit-cell volume = 1113.7265 (a.u.)^3 number of atoms/cell = 12 number of atomic types = 2 number of electrons = 68.00 number of Kohn-Sham states= 82 kinetic-energy cutoff = 47.0000 Ry charge density cutoff = 324.0000 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)= 9.013993 celldm(2)= 1.243187 celldm(3)= 1.375262 celldm(4)= 0.457098 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 1.243187 0.000000 ) a(3) = ( 0.000000 0.628629 1.223181 ) reciprocal axes: (cart. coord. in units 2 pi/alat) b(1) = ( 1.000000 -0.000000 -0.000000 ) b(2) = ( 0.000000 0.804384 -0.413397 ) b(3) = ( 0.000000 0.000000 0.817541 ) PseudoPot. # 1 for O read from file: /users/gautes/Pseudo/O.rel-pbe-n-rrkjus_psl.1.0.0.UPF MD5 check sum: e551570ea340e0688630c94d366e26e3 Pseudo is Ultrasoft + core correction, Zval = 6.0 Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9656 Using radial grid of 1095 points, 6 beta functions with: l(1) = 0 l(2) = 0 l(3) = 1 l(4) = 1 l(5) = 1 l(6) = 1 Q(r) pseudized with 0 coefficients PseudoPot. # 2 for 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 O 6.00 15.99940 O( 1.00) N 5.00 14.00670 N( 1.00) 4 Sym. Ops., with inversion, found ( 2 have fractional translation) s frac. trans. isym = 1 identity cryst. s( 1) = ( 1 0 0 ) ( 0 1 0 ) ( 0 0 1 ) cart. s( 1) = ( 1.0000000 -0.0000000 0.0000000 ) ( 0.0000000 1.0000000 -0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) isym = 2 180 deg rotation - cart. axis [1,0,0] cryst. s( 2) = ( 1 0 0 ) f =( -0.5000000 ) ( 0 -1 0 ) ( 0.0000000 ) ( 0 0 -1 ) ( 0.5000000 ) cart. s( 2) = ( 1.0000000 -0.0000000 -0.0000000 ) f =( -0.5000000 ) ( 0.0000000 -1.0000000 0.0000000 ) ( 0.3143147 ) ( 0.0000000 0.0000000 -1.0000000 ) ( 0.6115903 ) isym = 3 inversion cryst. s( 3) = ( -1 0 0 ) ( 0 -1 0 ) ( 0 0 -1 ) cart. s( 3) = ( -1.0000000 0.0000000 -0.0000000 ) ( 0.0000000 -1.0000000 0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) isym = 4 inv. 180 deg rotation - cart. axis [1,0,0] cryst. s( 4) = ( -1 0 0 ) f =( 0.5000000 ) ( 0 1 0 ) ( 0.0000000 ) ( 0 0 1 ) ( -0.5000000 ) cart. s( 4) = ( -1.0000000 0.0000000 0.0000000 ) f =( 0.5000000 ) ( 0.0000000 1.0000000 -0.0000000 ) ( -0.3143147 ) ( 0.0000000 0.0000000 1.0000000 ) ( -0.6115903 ) double point group C_2h (2/m) there are 8 classes and 4 irreducible representations the character table: E -E C2 -C2 i -i s_h -s_h G_3+ 1.00 -1.00 0.00 0.00 1.00 -1.00 0.00 0.00 G_4+ 1.00 -1.00 0.00 0.00 1.00 -1.00 0.00 0.00 G_3- 1.00 -1.00 0.00 0.00 -1.00 1.00 0.00 0.00 G_4- 1.00 -1.00 0.00 0.00 -1.00 1.00 0.00 0.00 imaginary part E -E C2 -C2 i -i s_h -s_h G_3+ 0.00 0.00 1.00 -1.00 0.00 0.00 1.00 -1.00 G_4+ 0.00 0.00 -1.00 1.00 0.00 0.00 -1.00 1.00 G_3- 0.00 0.00 1.00 -1.00 0.00 0.00 -1.00 1.00 G_4- 0.00 0.00 -1.00 1.00 0.00 0.00 1.00 -1.00 the symmetry operations in each class and the name of the first element: E 1 identity -E -1 identity E C2 2 180 deg rotation - cart. axis [1,0,0] -C2 -2 180 deg rotation - cart. axis [1,0,0] E i 3 inversion -i -3 inversion E s_h 4 inv. 180 deg rotation - cart. axis [1,0,0] -s_h -4 inv. 180 deg rotation - cart. axis [1,0,0] E Cartesian axes number of k points= 30 Fermi-Dirac smearing, width (Ry)= 0.0010 cart. coord. in units 2pi/alat k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0125000 k( 2) = ( 0.0000000 0.0000000 0.2043852), wk = 0.0250000 k( 3) = ( 0.0000000 0.0000000 -0.4087704), wk = 0.0125000 k( 4) = ( 0.0000000 0.2010961 -0.1033494), wk = 0.0250000 k( 5) = ( 0.0000000 0.2010961 0.1010358), wk = 0.0250000 k( 6) = ( 0.0000000 0.2010961 -0.5121198), wk = 0.0250000 k( 7) = ( 0.0000000 0.2010961 -0.3077346), wk = 0.0250000 k( 8) = ( 0.0000000 -0.4021922 0.2066987), wk = 0.0125000 k( 9) = ( 0.0000000 -0.4021922 0.4110839), wk = 0.0250000 k( 10) = ( 0.0000000 -0.4021922 -0.2020716), wk = 0.0125000 k( 11) = ( 0.2000000 -0.0000000 -0.0000000), wk = 0.0250000 k( 12) = ( 0.2000000 -0.0000000 0.2043852), wk = 0.0500000 k( 13) = ( 0.2000000 -0.0000000 -0.4087704), wk = 0.0250000 k( 14) = ( 0.2000000 0.2010961 -0.1033494), wk = 0.0500000 k( 15) = ( 0.2000000 0.2010961 0.1010358), wk = 0.0500000 k( 16) = ( 0.2000000 0.2010961 -0.5121198), wk = 0.0500000 k( 17) = ( 0.2000000 0.2010961 -0.3077346), wk = 0.0500000 k( 18) = ( 0.2000000 -0.4021922 0.2066987), wk = 0.0250000 k( 19) = ( 0.2000000 -0.4021922 0.4110839), wk = 0.0500000 k( 20) = ( 0.2000000 -0.4021922 -0.2020716), wk = 0.0250000 k( 21) = ( 0.4000000 -0.0000000 -0.0000000), wk = 0.0250000 k( 22) = ( 0.4000000 -0.0000000 0.2043852), wk = 0.0500000 k( 23) = ( 0.4000000 -0.0000000 -0.4087704), wk = 0.0250000 k( 24) = ( 0.4000000 0.2010961 -0.1033494), wk = 0.0500000 k( 25) = ( 0.4000000 0.2010961 0.1010358), wk = 0.0500000 k( 26) = ( 0.4000000 0.2010961 -0.5121198), wk = 0.0500000 k( 27) = ( 0.4000000 0.2010961 -0.3077346), wk = 0.0500000 k( 28) = ( 0.4000000 -0.4021922 0.2066987), wk = 0.0250000 k( 29) = ( 0.4000000 -0.4021922 0.4110839), wk = 0.0500000 k( 30) = ( 0.4000000 -0.4021922 -0.2020716), wk = 0.0250000 cryst. coord. k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0125000 k( 2) = ( 0.0000000 0.0000000 0.2500000), wk = 0.0250000 k( 3) = ( 0.0000000 0.0000000 -0.5000000), wk = 0.0125000 k( 4) = ( 0.0000000 0.2500000 0.0000000), wk = 0.0250000 k( 5) = ( 0.0000000 0.2500000 0.2500000), wk = 0.0250000 k( 6) = ( 0.0000000 0.2500000 -0.5000000), wk = 0.0250000 k( 7) = ( 0.0000000 0.2500000 -0.2500000), wk = 0.0250000 k( 8) = ( 0.0000000 -0.5000000 -0.0000000), wk = 0.0125000 k( 9) = ( 0.0000000 -0.5000000 0.2500000), wk = 0.0250000 k( 10) = ( 0.0000000 -0.5000000 -0.5000000), wk = 0.0125000 k( 11) = ( 0.2000000 -0.0000000 -0.0000000), wk = 0.0250000 k( 12) = ( 0.2000000 -0.0000000 0.2500000), wk = 0.0500000 k( 13) = ( 0.2000000 -0.0000000 -0.5000000), wk = 0.0250000 k( 14) = ( 0.2000000 0.2500000 -0.0000000), wk = 0.0500000 k( 15) = ( 0.2000000 0.2500000 0.2500000), wk = 0.0500000 k( 16) = ( 0.2000000 0.2500000 -0.5000000), wk = 0.0500000 k( 17) = ( 0.2000000 0.2500000 -0.2500000), wk = 0.0500000 k( 18) = ( 0.2000000 -0.5000000 -0.0000000), wk = 0.0250000 k( 19) = ( 0.2000000 -0.5000000 0.2500000), wk = 0.0500000 k( 20) = ( 0.2000000 -0.5000000 -0.5000000), wk = 0.0250000 k( 21) = ( 0.4000000 -0.0000000 -0.0000000), wk = 0.0250000 k( 22) = ( 0.4000000 -0.0000000 0.2500000), wk = 0.0500000 k( 23) = ( 0.4000000 -0.0000000 -0.5000000), wk = 0.0250000 k( 24) = ( 0.4000000 0.2500000 -0.0000000), wk = 0.0500000 k( 25) = ( 0.4000000 0.2500000 0.2500000), wk = 0.0500000 k( 26) = ( 0.4000000 0.2500000 -0.5000000), wk = 0.0500000 k( 27) = ( 0.4000000 0.2500000 -0.2500000), wk = 0.0500000 k( 28) = ( 0.4000000 -0.5000000 0.0000000), wk = 0.0250000 k( 29) = ( 0.4000000 -0.5000000 0.2500000), wk = 0.0500000 k( 30) = ( 0.4000000 -0.5000000 -0.5000000), wk = 0.0250000 Dense grid: 109693 G-vectors FFT dimensions: ( 54, 72, 72) Smooth grid: 48481 G-vectors FFT dimensions: ( 40, 50, 60) Largest allocated arrays est. size (Mb) dimensions Kohn-Sham Wavefunctions 0.43 Mb ( 346, 82) NL pseudopotentials 0.44 Mb ( 173, 168) Each V/rho on FFT grid 0.12 Mb ( 7776) Each G-vector array 0.02 Mb ( 3048) G-vector shells 0.02 Mb ( 3048) Largest temporary arrays est. size (Mb) dimensions Auxiliary wavefunctions 1.73 Mb ( 346, 328) Each subspace H/S matrix 0.10 Mb ( 82, 82) Each matrix 0.42 Mb ( 168, 2, 82) Arrays for rho mixing 0.95 Mb ( 7776, 8) Check: negative/imaginary core charge= -0.000006 0.000000 Initial potential from superposition of free atoms starting charge 67.99996, renormalised to 68.00000 Starting wfc are 96 randomized atomic wfcs total cpu time spent up to now is 2.9 secs per-process dynamical memory: 26.3 Mb Self-consistent Calculation iteration # 1 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.00E-02, avg # of iterations = 5.2 total cpu time spent up to now is 11.5 secs total energy = -339.21079834 Ry Harris-Foulkes estimate = -340.42490994 Ry estimated scf accuracy < 1.64052836 Ry iteration # 2 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.41E-03, avg # of iterations = 3.7 total cpu time spent up to now is 20.5 secs total energy = -339.26716493 Ry Harris-Foulkes estimate = -341.13411376 Ry estimated scf accuracy < 4.77215633 Ry iteration # 3 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.41E-03, avg # of iterations = 3.9 total cpu time spent up to now is 26.7 secs total energy = -340.00141581 Ry Harris-Foulkes estimate = -340.01908801 Ry estimated scf accuracy < 0.03940074 Ry iteration # 4 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 5.79E-05, avg # of iterations = 4.3 total cpu time spent up to now is 36.7 secs total energy = -340.09686441 Ry Harris-Foulkes estimate = -340.10797406 Ry estimated scf accuracy < 0.03347323 Ry iteration # 5 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 4.92E-05, avg # of iterations = 1.0 total cpu time spent up to now is 41.1 secs total energy = -340.09777657 Ry Harris-Foulkes estimate = -340.10186386 Ry estimated scf accuracy < 0.01454584 Ry iteration # 6 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.14E-05, avg # of iterations = 2.1 total cpu time spent up to now is 46.0 secs total energy = -340.09811937 Ry Harris-Foulkes estimate = -340.09942865 Ry estimated scf accuracy < 0.00356554 Ry iteration # 7 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 5.24E-06, avg # of iterations = 3.2 total cpu time spent up to now is 54.1 secs total energy = -340.10013809 Ry Harris-Foulkes estimate = -340.10028757 Ry estimated scf accuracy < 0.00057682 Ry iteration # 8 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 8.48E-07, avg # of iterations = 1.1 total cpu time spent up to now is 58.6 secs total energy = -340.10007152 Ry Harris-Foulkes estimate = -340.10015641 Ry estimated scf accuracy < 0.00020972 Ry iteration # 9 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.08E-07, avg # of iterations = 3.0 total cpu time spent up to now is 66.0 secs total energy = -340.10014091 Ry Harris-Foulkes estimate = -340.10014349 Ry estimated scf accuracy < 0.00001012 Ry iteration # 10 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.49E-08, avg # of iterations = 1.1 total cpu time spent up to now is 70.5 secs total energy = -340.10013958 Ry Harris-Foulkes estimate = -340.10014126 Ry estimated scf accuracy < 0.00000400 Ry iteration # 11 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 5.89E-09, avg # of iterations = 3.0 total cpu time spent up to now is 77.5 secs total energy = -340.10014089 Ry Harris-Foulkes estimate = -340.10014093 Ry estimated scf accuracy < 0.00000012 Ry iteration # 12 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.82E-10, avg # of iterations = 3.5 total cpu time spent up to now is 84.1 secs total energy = -340.10014090 Ry Harris-Foulkes estimate = -340.10014092 Ry estimated scf accuracy < 0.00000005 Ry iteration # 13 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 7.58E-11, avg # of iterations = 3.0 total cpu time spent up to now is 89.7 secs End of self-consistent calculation k = 0.0000 0.0000 0.0000 ( 6055 PWs) bands (ev): -25.6572 -25.6572 -25.5596 -25.5596 -24.7944 -24.7944 -24.7787 -24.7787 -21.5744 -21.5744 -21.5666 -21.5666 -21.1279 -21.1279 -21.1176 -21.1176 -11.6221 -11.6221 -11.6025 -11.6025 -8.8576 -8.8576 -8.7640 -8.7640 -8.2676 -8.2676 -8.1018 -8.1018 -7.9479 -7.9479 -7.5599 -7.5599 -6.7300 -6.7300 -6.7204 -6.7204 -6.6945 -6.6945 -6.4508 -6.4508 -6.3914 -6.3914 -6.3478 -6.3478 -4.3260 -4.3260 -4.1661 -4.1661 -2.7730 -2.7730 -2.1138 -2.1138 -2.0902 -2.0902 -2.0301 -2.0301 -1.9886 -1.9886 -1.9659 -1.9659 -0.8218 -0.8218 -0.8007 -0.8007 -0.7500 -0.7500 -0.4548 -0.4548 2.7033 2.7033 2.9945 2.9945 4.0655 4.0655 4.2266 4.2266 4.5821 4.5821 4.6384 4.6384 7.1966 7.1966 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.0000 0.2044 ( 6068 PWs) bands (ev): -25.6431 -25.6431 -25.5741 -25.5741 -24.7922 -24.7922 -24.7811 -24.7811 -21.5730 -21.5730 -21.5675 -21.5675 -21.1262 -21.1262 -21.1189 -21.1189 -11.6229 -11.6229 -11.6091 -11.6091 -8.8439 -8.8439 -8.7700 -8.7700 -8.3296 -8.3296 -8.2636 -8.2636 -7.6822 -7.6822 -7.4423 -7.4423 -6.8318 -6.8318 -6.8171 -6.8171 -6.6225 -6.6225 -6.4326 -6.4326 -6.4226 -6.4226 -6.3585 -6.3585 -4.3020 -4.3020 -4.1886 -4.1886 -2.6672 -2.6672 -2.1707 -2.1707 -2.0969 -2.0969 -2.0450 -2.0450 -2.0410 -2.0410 -1.9830 -1.9830 -0.8184 -0.8184 -0.8057 -0.8057 -0.7208 -0.7208 -0.5145 -0.5145 2.7422 2.7422 2.9516 2.9516 4.1000 4.1000 4.2153 4.2153 4.5998 4.5998 4.6400 4.6400 7.5456 7.5456 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.0000-0.4088 ( 6032 PWs) bands (ev): -25.6088 -25.6088 -25.6088 -25.6088 -24.7867 -24.7867 -24.7867 -24.7867 -21.5700 -21.5700 -21.5700 -21.5700 -21.1224 -21.1224 -21.1224 -21.1224 -11.6197 -11.6197 -11.6197 -11.6197 -8.8046 -8.8046 -8.8046 -8.8046 -8.3580 -8.3580 -8.3580 -8.3580 -7.3922 -7.3922 -7.3922 -7.3922 -6.9327 -6.9327 -6.9327 -6.9327 -6.5268 -6.5268 -6.5268 -6.5268 -6.3855 -6.3855 -6.3855 -6.3855 -4.2446 -4.2446 -4.2446 -4.2446 -2.4117 -2.4117 -2.4117 -2.4117 -2.0668 -2.0668 -2.0668 -2.0668 -2.0441 -2.0441 -2.0441 -2.0441 -0.8138 -0.8138 -0.8138 -0.8138 -0.6322 -0.6322 -0.6322 -0.6322 2.8455 2.8455 2.8455 2.8455 4.1689 4.1689 4.1689 4.1689 4.6299 4.6299 4.6299 4.6299 8.5075 8.5075 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.2011-0.1033 ( 6064 PWs) bands (ev): -25.6442 -25.6442 -25.5631 -25.5631 -24.8114 -24.8114 -24.7743 -24.7743 -21.5746 -21.5746 -21.5581 -21.5581 -21.1283 -21.1283 -21.1268 -21.1268 -11.6276 -11.6276 -11.5130 -11.5130 -8.8819 -8.8819 -8.8802 -8.8802 -8.2766 -8.2766 -8.0753 -8.0753 -7.8570 -7.8570 -7.5158 -7.5158 -6.8132 -6.8132 -6.7450 -6.7450 -6.6896 -6.6896 -6.5238 -6.5238 -6.3298 -6.3298 -6.3235 -6.3235 -4.4113 -4.4113 -4.3046 -4.3046 -2.6923 -2.6923 -2.1818 -2.1818 -2.1159 -2.1159 -2.0108 -2.0108 -1.9802 -1.9802 -1.8956 -1.8956 -0.8947 -0.8947 -0.8563 -0.8563 -0.3920 -0.3920 -0.3814 -0.3814 2.6914 2.6914 3.0359 3.0359 4.0720 4.0720 4.1486 4.1486 4.2694 4.2694 4.5964 4.5964 7.5334 7.5334 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.2011 0.1010 ( 6070 PWs) bands (ev): -25.6387 -25.6387 -25.5692 -25.5692 -24.7980 -24.7980 -24.7873 -24.7873 -21.5688 -21.5688 -21.5633 -21.5633 -21.1313 -21.1313 -21.1241 -21.1241 -11.5781 -11.5781 -11.5642 -11.5642 -8.9025 -8.9025 -8.8415 -8.8415 -8.2853 -8.2853 -8.2234 -8.2234 -7.7354 -7.7354 -7.4898 -7.4898 -6.7640 -6.7640 -6.7289 -6.7289 -6.6475 -6.6475 -6.4649 -6.4649 -6.4284 -6.4284 -6.3939 -6.3939 -4.4105 -4.4105 -4.3099 -4.3099 -2.6779 -2.6779 -2.1778 -2.1778 -2.0672 -2.0672 -2.0430 -2.0430 -2.0140 -2.0140 -1.9121 -1.9121 -0.8867 -0.8867 -0.8667 -0.8667 -0.4815 -0.4815 -0.2813 -0.2813 2.7501 2.7501 2.9692 2.9692 4.0745 4.0745 4.1487 4.1487 4.4154 4.4154 4.4359 4.4359 7.6093 7.6093 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.2011-0.5121 ( 6047 PWs) bands (ev): -25.6126 -25.6126 -25.5955 -25.5955 -24.8039 -24.8039 -24.7819 -24.7819 -21.5701 -21.5701 -21.5614 -21.5614 -21.1319 -21.1319 -21.1232 -21.1232 -11.6213 -11.6213 -11.5266 -11.5266 -8.9109 -8.9109 -8.8361 -8.8361 -8.3626 -8.3626 -8.2783 -8.2783 -7.4695 -7.4695 -7.4210 -7.4210 -6.8806 -6.8806 -6.8224 -6.8224 -6.6025 -6.6025 -6.5028 -6.5028 -6.4452 -6.4452 -6.3574 -6.3574 -4.3780 -4.3780 -4.3415 -4.3415 -2.4865 -2.4865 -2.3010 -2.3010 -2.1998 -2.1998 -2.0254 -2.0254 -1.9714 -1.9714 -1.9470 -1.9470 -0.8848 -0.8848 -0.8754 -0.8754 -0.5278 -0.5278 -0.2595 -0.2595 2.8375 2.8375 2.8703 2.8703 4.1147 4.1147 4.1600 4.1600 4.2713 4.2713 4.5885 4.5885 8.2642 8.2643 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.2011-0.3077 ( 6036 PWs) bands (ev): -25.6263 -25.6263 -25.5811 -25.5811 -24.8140 -24.8140 -24.7722 -24.7722 -21.5750 -21.5750 -21.5572 -21.5572 -21.1300 -21.1300 -21.1249 -21.1249 -11.6470 -11.6470 -11.4992 -11.4992 -8.9060 -8.9060 -8.8599 -8.8599 -8.3508 -8.3508 -8.1860 -8.1860 -7.5899 -7.5899 -7.4016 -7.4016 -6.8965 -6.8965 -6.8394 -6.8394 -6.6877 -6.6877 -6.5275 -6.5275 -6.3402 -6.3402 -6.3095 -6.3095 -4.3824 -4.3824 -4.3326 -4.3326 -2.5213 -2.5213 -2.2555 -2.2555 -2.2392 -2.2392 -1.9993 -1.9993 -1.9951 -1.9951 -1.9052 -1.9052 -0.8954 -0.8954 -0.8626 -0.8626 -0.4905 -0.4905 -0.3070 -0.3070 2.7226 2.7226 2.9928 2.9928 4.1296 4.1296 4.1448 4.1448 4.2076 4.2076 4.6641 4.6641 8.0409 8.0409 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000-0.4022 0.2067 ( 6058 PWs) bands (ev): -25.6306 -25.6306 -25.5665 -25.5665 -24.8289 -24.8289 -24.7700 -24.7700 -21.5748 -21.5748 -21.5492 -21.5492 -21.1364 -21.1364 -21.1288 -21.1288 -11.6330 -11.6330 -11.4152 -11.4152 -9.0083 -9.0083 -8.9053 -8.9053 -8.2848 -8.2848 -8.0397 -8.0397 -7.7559 -7.7559 -7.4704 -7.4704 -6.8976 -6.8976 -6.7104 -6.7104 -6.6796 -6.6796 -6.6750 -6.6750 -6.2990 -6.2990 -6.2700 -6.2700 -4.4995 -4.4995 -4.4233 -4.4233 -2.5399 -2.5399 -2.3599 -2.3599 -2.1415 -2.1415 -1.9457 -1.9457 -1.9281 -1.9281 -1.8541 -1.8541 -0.9916 -0.9916 -0.9221 -0.9221 -0.3002 -0.3002 -0.0074 -0.0074 2.6794 2.6794 3.0485 3.0485 3.8821 3.8821 4.0973 4.0973 4.1303 4.1303 4.5729 4.5729 7.9164 7.9164 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000-0.4022 0.4111 ( 6061 PWs) bands (ev): -25.6217 -25.6217 -25.5763 -25.5763 -24.8200 -24.8200 -24.7783 -24.7783 -21.5708 -21.5708 -21.5527 -21.5527 -21.1354 -21.1354 -21.1300 -21.1300 -11.6032 -11.6032 -11.4493 -11.4493 -8.9804 -8.9804 -8.9119 -8.9119 -8.3104 -8.3104 -8.1507 -8.1507 -7.6521 -7.6521 -7.4538 -7.4538 -6.8036 -6.8036 -6.7287 -6.7287 -6.7169 -6.7169 -6.6031 -6.6031 -6.3415 -6.3415 -6.3353 -6.3353 -4.4896 -4.4896 -4.4362 -4.4362 -2.5443 -2.5443 -2.2519 -2.2519 -2.2260 -2.2260 -1.9511 -1.9511 -1.9429 -1.9429 -1.8733 -1.8733 -0.9814 -0.9814 -0.9322 -0.9322 -0.2549 -0.2549 -0.0483 -0.0483 2.7344 2.7344 2.9929 2.9929 3.9458 3.9458 4.1159 4.1159 4.1280 4.1280 4.4763 4.4763 8.0777 8.0777 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000-0.4022-0.2021 ( 6056 PWs) bands (ev): -25.5995 -25.5995 -25.5995 -25.5995 -24.7988 -24.7988 -24.7988 -24.7988 -21.5615 -21.5615 -21.5615 -21.5615 -21.1328 -21.1328 -21.1328 -21.1328 -11.5285 -11.5285 -11.5285 -11.5285 -8.9332 -8.9332 -8.9332 -8.9332 -8.2917 -8.2917 -8.2917 -8.2917 -7.4949 -7.4949 -7.4949 -7.4949 -6.7810 -6.7810 -6.7810 -6.7810 -6.5579 -6.5579 -6.5579 -6.5579 -6.4316 -6.4316 -6.4316 -6.4316 -4.4644 -4.4644 -4.4644 -4.4644 -2.4397 -2.4397 -2.4397 -2.4397 -2.0250 -2.0250 -2.0250 -2.0250 -1.9403 -1.9403 -1.9403 -1.9403 -0.9566 -0.9566 -0.9566 -0.9566 -0.1494 -0.1494 -0.1494 -0.1494 2.8629 2.8629 2.8629 2.8629 4.0634 4.0634 4.0634 4.0634 4.2616 4.2616 4.2616 4.2616 8.5612 8.5612 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2000-0.0000-0.0000 ( 6054 PWs) bands (ev): -25.6452 -25.6452 -25.5661 -25.5661 -24.7904 -24.7904 -24.7776 -24.7776 -21.5801 -21.5801 -21.5741 -21.5741 -21.1326 -21.1326 -21.1244 -21.1244 -11.6123 -11.6123 -11.5987 -11.5987 -8.8023 -8.8023 -8.7318 -8.7318 -8.3467 -8.3467 -8.1084 -8.1084 -7.7451 -7.7451 -7.5801 -7.5801 -6.8499 -6.8499 -6.8320 -6.8320 -6.6300 -6.6300 -6.4993 -6.4993 -6.4269 -6.4269 -6.4084 -6.4084 -4.3051 -4.3051 -4.1744 -4.1744 -2.6171 -2.6171 -2.1194 -2.1194 -2.0849 -2.0849 -1.9924 -1.9924 -1.9513 -1.9513 -1.9141 -1.9141 -0.8245 -0.8245 -0.8175 -0.8175 -0.7045 -0.7045 -0.4588 -0.4588 2.6466 2.6466 2.8693 2.8693 4.0017 4.0017 4.1382 4.1382 4.6098 4.6098 4.6448 4.6448 7.5518 7.5518 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2000-0.0000 0.2044 ( 6061 PWs) bands (ev): -25.6337 -25.6337 -25.5778 -25.5778 -24.7886 -24.7886 -24.7796 -24.7796 -21.5793 -21.5793 -21.5750 -21.5750 -21.1313 -21.1313 -21.1255 -21.1255 -11.6109 -11.6109 -11.6011 -11.6011 -8.7973 -8.7973 -8.7398 -8.7398 -8.3652 -8.3652 -8.1381 -8.1381 -7.7766 -7.7766 -7.4036 -7.4036 -6.9864 -6.9864 -6.7524 -6.7524 -6.6284 -6.6284 -6.4877 -6.4877 -6.4625 -6.4625 -6.4089 -6.4089 -4.2859 -4.2859 -4.1934 -4.1934 -2.5418 -2.5418 -2.1560 -2.1560 -2.1242 -2.1242 -2.0125 -2.0125 -1.9697 -1.9697 -1.9146 -1.9146 -0.8246 -0.8246 -0.8170 -0.8170 -0.6764 -0.6764 -0.4990 -0.4990 2.6728 2.6728 2.8340 2.8340 4.0274 4.0274 4.1285 4.1285 4.6191 4.6191 4.6444 4.6444 7.8671 7.8671 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2000-0.0000-0.4088 ( 6058 PWs) bands (ev): -25.6058 -25.6058 -25.6058 -25.6058 -24.7842 -24.7842 -24.7842 -24.7842 -21.5772 -21.5772 -21.5772 -21.5772 -21.1283 -21.1283 -21.1283 -21.1283 -11.6065 -11.6065 -11.6065 -11.6065 -8.7720 -8.7720 -8.7719 -8.7719 -8.2965 -8.2965 -8.2963 -8.2963 -7.5298 -7.5298 -7.5294 -7.5294 -6.8831 -6.8831 -6.8827 -6.8827 -6.5465 -6.5465 -6.5462 -6.5462 -6.4396 -6.4396 -6.4391 -6.4391 -4.2396 -4.2396 -4.2395 -4.2395 -2.3485 -2.3485 -2.3479 -2.3479 -2.1049 -2.1049 -2.0937 -2.0937 -1.9381 -1.9381 -1.9259 -1.9259 -0.8205 -0.8205 -0.8205 -0.8205 -0.5939 -0.5939 -0.5934 -0.5934 2.7488 2.7488 2.7491 2.7491 4.0857 4.0857 4.0859 4.0859 4.6362 4.6362 4.6368 4.6368 8.7402 8.7403 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2000 0.2011-0.1033 ( 6069 PWs) bands (ev): -25.6337 -25.6337 -25.5680 -25.5680 -24.8054 -24.8054 -24.7753 -24.7753 -21.5795 -21.5795 -21.5664 -21.5664 -21.1341 -21.1341 -21.1330 -21.1330 -11.6092 -11.6092 -11.5182 -11.5182 -8.8404 -8.8404 -8.8302 -8.8302 -8.3185 -8.3185 -8.0742 -8.0742 -7.7378 -7.7378 -7.5336 -7.5336 -6.9084 -6.9084 -6.7528 -6.7528 -6.6999 -6.6999 -6.5609 -6.5609 -6.4477 -6.4477 -6.3302 -6.3302 -4.3942 -4.3942 -4.3068 -4.3068 -2.5559 -2.5559 -2.1195 -2.1195 -2.0557 -2.0557 -2.0398 -2.0398 -1.9755 -1.9755 -1.8488 -1.8488 -0.9063 -0.9063 -0.8788 -0.8788 -0.3777 -0.3777 -0.3489 -0.3489 2.6376 2.6376 2.9107 2.9107 4.0038 4.0038 4.0707 4.0707 4.3240 4.3240 4.5908 4.5908 7.8807 7.8807 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2000 0.2011 0.1010 ( 6068 PWs) bands (ev): -25.6292 -25.6292 -25.5729 -25.5729 -24.7945 -24.7945 -24.7858 -24.7858 -21.5749 -21.5749 -21.5706 -21.5706 -21.1365 -21.1365 -21.1307 -21.1307 -11.5684 -11.5684 -11.5587 -11.5587 -8.8552 -8.8552 -8.8137 -8.8137 -8.3206 -8.3206 -8.1096 -8.1096 -7.7382 -7.7382 -7.4798 -7.4798 -6.8753 -6.8753 -6.8029 -6.8029 -6.6724 -6.6724 -6.5731 -6.5731 -6.4442 -6.4442 -6.3512 -6.3512 -4.3939 -4.3939 -4.3111 -4.3111 -2.5390 -2.5390 -2.1412 -2.1412 -2.0354 -2.0354 -2.0245 -2.0245 -1.9739 -1.9739 -1.8821 -1.8821 -0.8962 -0.8962 -0.8840 -0.8840 -0.4435 -0.4435 -0.2783 -0.2783 2.6897 2.6897 2.8575 2.8575 3.9910 3.9910 4.0726 4.0726 4.4463 4.4463 4.4596 4.4596 7.9194 7.9194 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2000 0.2011-0.5121 ( 6039 PWs) bands (ev): -25.6080 -25.6080 -25.5941 -25.5941 -24.7992 -24.7992 -24.7814 -24.7814 -21.5763 -21.5763 -21.5693 -21.5693 -21.1371 -21.1371 -21.1300 -21.1300 -11.6021 -11.6021 -11.5247 -11.5247 -8.8756 -8.8756 -8.8033 -8.8033 -8.2922 -8.2922 -8.2192 -8.2192 -7.5923 -7.5923 -7.4698 -7.4698 -6.9305 -6.9305 -6.8073 -6.8073 -6.6460 -6.6460 -6.5640 -6.5640 -6.4608 -6.4608 -6.3621 -6.3621 -4.3674 -4.3674 -4.3377 -4.3377 -2.3869 -2.3869 -2.2697 -2.2697 -2.1304 -2.1304 -1.9953 -1.9953 -1.9788 -1.9788 -1.8725 -1.8725 -0.8974 -0.8974 -0.8855 -0.8855 -0.4758 -0.4758 -0.2542 -0.2542 2.7484 2.7484 2.7855 2.7855 4.0156 4.0156 4.0768 4.0768 4.3283 4.3283 4.5831 4.5831 8.5090 8.5090 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2000 0.2011-0.3077 ( 6043 PWs) bands (ev): -25.6192 -25.6192 -25.5825 -25.5825 -24.8074 -24.8074 -24.7736 -24.7736 -21.5801 -21.5801 -21.5659 -21.5659 -21.1355 -21.1355 -21.1313 -21.1313 -11.6231 -11.6231 -11.5039 -11.5039 -8.8700 -8.8700 -8.8085 -8.8085 -8.3400 -8.3400 -8.1142 -8.1142 -7.6915 -7.6915 -7.4437 -7.4437 -6.9102 -6.9102 -6.8159 -6.8159 -6.6771 -6.6771 -6.5818 -6.5818 -6.4145 -6.4145 -6.3540 -6.3540 -4.3709 -4.3709 -4.3302 -4.3302 -2.4374 -2.4374 -2.2045 -2.2045 -2.1354 -2.1354 -2.0426 -2.0426 -1.9737 -1.9737 -1.8393 -1.8393 -0.9075 -0.9075 -0.8802 -0.8802 -0.4418 -0.4418 -0.2927 -0.2927 2.6572 2.6572 2.8782 2.8782 4.0360 4.0360 4.0668 4.0668 4.2761 4.2761 4.6440 4.6440 8.3692 8.3692 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2000-0.4022 0.2067 ( 6046 PWs) bands (ev): -25.6218 -25.6218 -25.5698 -25.5698 -24.8208 -24.8208 -24.7730 -24.7730 -21.5789 -21.5789 -21.5584 -21.5584 -21.1418 -21.1418 -21.1355 -21.1355 -11.6059 -11.6059 -11.4312 -11.4312 -8.9529 -8.9529 -8.8607 -8.8607 -8.2927 -8.2927 -8.0417 -8.0417 -7.6734 -7.6734 -7.5534 -7.5534 -6.8074 -6.8074 -6.8060 -6.8060 -6.7355 -6.7355 -6.6902 -6.6902 -6.3847 -6.3847 -6.3155 -6.3155 -4.4837 -4.4837 -4.4218 -4.4218 -2.4446 -2.4446 -2.2403 -2.2403 -2.0804 -2.0804 -1.9823 -1.9823 -1.9266 -1.9266 -1.8158 -1.8158 -1.0055 -1.0055 -0.9504 -0.9504 -0.2502 -0.2502 -0.0167 -0.0167 2.6294 2.6294 2.9336 2.9336 3.9572 3.9572 4.0182 4.0182 4.0653 4.0653 4.5497 4.5497 8.3024 8.3024 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2000-0.4022 0.4111 ( 6052 PWs) bands (ev): -25.6145 -25.6145 -25.5778 -25.5778 -24.8135 -24.8135 -24.7798 -24.7798 -21.5757 -21.5757 -21.5613 -21.5613 -21.1410 -21.1410 -21.1365 -21.1365 -11.5811 -11.5811 -11.4574 -11.4574 -8.9403 -8.9403 -8.8639 -8.8639 -8.3049 -8.3049 -8.0840 -8.0840 -7.6471 -7.6471 -7.5083 -7.5083 -6.8523 -6.8523 -6.8250 -6.8250 -6.7364 -6.7364 -6.5698 -6.5698 -6.4819 -6.4819 -6.3006 -6.3006 -4.4764 -4.4764 -4.4322 -4.4322 -2.4363 -2.4363 -2.1868 -2.1868 -2.1300 -2.1300 -1.9785 -1.9785 -1.9354 -1.9354 -1.8273 -1.8273 -0.9952 -0.9952 -0.9542 -0.9542 -0.2156 -0.2156 -0.0501 -0.0501 2.6752 2.6752 2.8900 2.8900 3.9632 3.9632 4.0158 4.0158 4.1190 4.1190 4.4707 4.4707 8.3970 8.3971 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2000-0.4022-0.2021 ( 6046 PWs) bands (ev): -25.5964 -25.5964 -25.5964 -25.5964 -24.7964 -24.7964 -24.7964 -24.7964 -21.5683 -21.5683 -21.5683 -21.5683 -21.1388 -21.1388 -21.1388 -21.1388 -11.5200 -11.5200 -11.5199 -11.5199 -8.9005 -8.9005 -8.9002 -8.9002 -8.2226 -8.2226 -8.2223 -8.2223 -7.5460 -7.5460 -7.5455 -7.5455 -6.8042 -6.8042 -6.8039 -6.8039 -6.7130 -6.7130 -6.7123 -6.7123 -6.3726 -6.3726 -6.3721 -6.3721 -4.4561 -4.4561 -4.4556 -4.4556 -2.3451 -2.3451 -2.3415 -2.3415 -1.9926 -1.9926 -1.9917 -1.9917 -1.9158 -1.9158 -1.9123 -1.9123 -0.9714 -0.9714 -0.9710 -0.9710 -0.1324 -0.1324 -0.1321 -0.1321 2.7832 2.7832 2.7835 2.7835 3.9879 3.9879 3.9881 3.9881 4.2858 4.2858 4.2859 4.2859 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 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4000-0.0000-0.0000 ( 6070 PWs) bands (ev): -25.6165 -25.6165 -25.5862 -25.5862 -24.7823 -24.7823 -24.7774 -24.7774 -21.5889 -21.5889 -21.5868 -21.5868 -21.1395 -21.1395 -21.1364 -21.1364 -11.5963 -11.5963 -11.5924 -11.5924 -8.7009 -8.7009 -8.6786 -8.6786 -8.3481 -8.3481 -8.2178 -8.2178 -7.4919 -7.4919 -7.4577 -7.4577 -7.0762 -7.0762 -7.0115 -7.0115 -6.5928 -6.5928 -6.5828 -6.5828 -6.5332 -6.5332 -6.4650 -6.4650 -4.2553 -4.2553 -4.2045 -4.2045 -2.3326 -2.3326 -2.1977 -2.1977 -2.0619 -2.0619 -1.9684 -1.9684 -1.8347 -1.8347 -1.8100 -1.8100 -0.8444 -0.8444 -0.8418 -0.8418 -0.5956 -0.5956 -0.4994 -0.4994 2.5660 2.5660 2.6433 2.6433 3.9244 3.9244 3.9794 3.9794 4.6456 4.6456 4.6539 4.6539 8.4916 8.4916 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4000-0.0000 0.2044 ( 6070 PWs) bands (ev): -25.6119 -25.6119 -25.5905 -25.5905 -24.7817 -24.7817 -24.7782 -24.7782 -21.5891 -21.5891 -21.5875 -21.5875 -21.1390 -21.1390 -21.1368 -21.1368 -11.5911 -11.5911 -11.5882 -11.5882 -8.7120 -8.7120 -8.6920 -8.6920 -8.2945 -8.2945 -8.1216 -8.1216 -7.7742 -7.7742 -7.5139 -7.5139 -7.0001 -7.0001 -6.8532 -6.8532 -6.6289 -6.6289 -6.5953 -6.5953 -6.5070 -6.5070 -6.4553 -6.4553 -4.2489 -4.2489 -4.2132 -4.2132 -2.3127 -2.3127 -2.1999 -2.1999 -2.0897 -2.0897 -2.0235 -2.0235 -1.8206 -1.8206 -1.7986 -1.7986 -0.8427 -0.8427 -0.8394 -0.8394 -0.5736 -0.5736 -0.5014 -0.5014 2.5695 2.5695 2.6266 2.6266 3.9303 3.9303 3.9729 3.9729 4.6449 4.6449 4.6509 4.6509 8.7195 8.7195 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4000-0.0000-0.4088 ( 6056 PWs) bands (ev): -25.6010 -25.6010 -25.6010 -25.6010 -24.7800 -24.7800 -24.7800 -24.7800 -21.5888 -21.5888 -21.5888 -21.5888 -21.1379 -21.1379 -21.1379 -21.1379 -11.5849 -11.5849 -11.5849 -11.5849 -8.7141 -8.7141 -8.7138 -8.7138 -8.1253 -8.1253 -8.1251 -8.1251 -7.8057 -7.8057 -7.8050 -7.8050 -6.8124 -6.8124 -6.8118 -6.8118 -6.6480 -6.6480 -6.6470 -6.6470 -6.4662 -6.4662 -6.4651 -6.4651 -4.2321 -4.2321 -4.2320 -4.2320 -2.2506 -2.2506 -2.2440 -2.2440 -2.0965 -2.0965 -2.0941 -2.0941 -1.8043 -1.8043 -1.7947 -1.7947 -0.8393 -0.8393 -0.8390 -0.8390 -0.5282 -0.5282 -0.5270 -0.5270 2.5914 2.5914 2.5919 2.5919 3.9511 3.9511 3.9512 3.9512 4.6457 4.6457 4.6470 4.6470 9.3544 9.3544 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4000 0.2011-0.1033 ( 6065 PWs) bands (ev): -25.6090 -25.6090 -25.5838 -25.5838 -24.7920 -24.7920 -24.7805 -24.7805 -21.5860 -21.5860 -21.5812 -21.5812 -21.1433 -21.1433 -21.1430 -21.1430 -11.5696 -11.5696 -11.5359 -11.5359 -8.7573 -8.7573 -8.7447 -8.7447 -8.3084 -8.3084 -8.1826 -8.1826 -7.5732 -7.5732 -7.4714 -7.4714 -7.0121 -7.0121 -6.8990 -6.8990 -6.7062 -6.7062 -6.6344 -6.6344 -6.5206 -6.5206 -6.4132 -6.4132 -4.3559 -4.3559 -4.3218 -4.3218 -2.3136 -2.3136 -2.1728 -2.1728 -2.0181 -2.0181 -1.9670 -1.9670 -1.8609 -1.8609 -1.7914 -1.7914 -0.9280 -0.9280 -0.9197 -0.9197 -0.3345 -0.3345 -0.3188 -0.3188 2.5735 2.5735 2.6755 2.6755 3.9038 3.9038 3.9354 3.9354 4.4411 4.4411 4.5461 4.5461 8.8099 8.8099 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4000 0.2011 0.1010 ( 6062 PWs) bands (ev): -25.6073 -25.6073 -25.5857 -25.5857 -24.7878 -24.7878 -24.7845 -24.7845 -21.5844 -21.5844 -21.5829 -21.5829 -21.1443 -21.1443 -21.1421 -21.1421 -11.5525 -11.5525 -11.5497 -11.5497 -8.7741 -8.7741 -8.7650 -8.7650 -8.2481 -8.2481 -8.1079 -8.1079 -7.6547 -7.6547 -7.4732 -7.4732 -7.0272 -7.0272 -6.9709 -6.9709 -6.7261 -6.7261 -6.7154 -6.7154 -6.4103 -6.4103 -6.3640 -6.3640 -4.3568 -4.3568 -4.3242 -4.3242 -2.2754 -2.2754 -2.1402 -2.1402 -2.0330 -2.0330 -2.0130 -2.0130 -1.8345 -1.8345 -1.8086 -1.8086 -0.9170 -0.9170 -0.9148 -0.9148 -0.3613 -0.3613 -0.2963 -0.2963 2.6002 2.6002 2.6592 2.6592 3.8893 3.8893 3.9267 3.9267 4.4876 4.4876 4.4946 4.4946 8.7660 8.7660 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4000 0.2011-0.5121 ( 6072 PWs) bands (ev): -25.5990 -25.5990 -25.5936 -25.5936 -24.7897 -24.7897 -24.7828 -24.7828 -21.5855 -21.5855 -21.5828 -21.5828 -21.1446 -21.1446 -21.1418 -21.1418 -11.5612 -11.5612 -11.5311 -11.5311 -8.7960 -8.7960 -8.7599 -8.7599 -8.1184 -8.1184 -8.0702 -8.0702 -7.7935 -7.7935 -7.6967 -7.6967 -6.9282 -6.9282 -6.8360 -6.8360 -6.7210 -6.7210 -6.7153 -6.7153 -6.4151 -6.4151 -6.3791 -6.3791 -4.3471 -4.3471 -4.3358 -4.3358 -2.2029 -2.2029 -2.1907 -2.1907 -2.1040 -2.1040 -2.0190 -2.0190 -1.8426 -1.8426 -1.7826 -1.7826 -0.9189 -0.9189 -0.9120 -0.9120 -0.3619 -0.3619 -0.2746 -0.2746 2.6144 2.6144 2.6344 2.6344 3.8933 3.8933 3.9196 3.9196 4.4410 4.4410 4.5379 4.5379 9.1662 9.1662 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4000 0.2011-0.3077 ( 6064 PWs) bands (ev): -25.6033 -25.6033 -25.5892 -25.5892 -24.7928 -24.7928 -24.7799 -24.7799 -21.5868 -21.5868 -21.5815 -21.5815 -21.1439 -21.1439 -21.1422 -21.1422 -11.5704 -11.5704 -11.5251 -11.5251 -8.7805 -8.7805 -8.7404 -8.7404 -8.2534 -8.2534 -8.0789 -8.0789 -7.7935 -7.7935 -7.5970 -7.5970 -6.8837 -6.8837 -6.8000 -6.8000 -6.6950 -6.6950 -6.6003 -6.6003 -6.5509 -6.5509 -6.4421 -6.4421 -4.3477 -4.3477 -4.3318 -4.3318 -2.2899 -2.2899 -2.1793 -2.1793 -2.0528 -2.0528 -2.0145 -2.0145 -1.8521 -1.8521 -1.7724 -1.7724 -0.9285 -0.9285 -0.9181 -0.9181 -0.3445 -0.3445 -0.2877 -0.2877 2.5758 2.5758 2.6628 2.6628 3.9072 3.9072 3.9285 3.9285 4.4207 4.4207 4.5634 4.5634 9.2285 9.2285 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4000-0.4022 0.2067 ( 6070 PWs) bands (ev): -25.6013 -25.6013 -25.5814 -25.5814 -24.8018 -24.8018 -24.7836 -24.7836 -21.5832 -21.5832 -21.5755 -21.5755 -21.1497 -21.1497 -21.1472 -21.1472 -11.5423 -11.5423 -11.4764 -11.4764 -8.8322 -8.8322 -8.7880 -8.7880 -8.2712 -8.2712 -8.1504 -8.1504 -7.5748 -7.5748 -7.5638 -7.5638 -6.9132 -6.9132 -6.8696 -6.8696 -6.7026 -6.7026 -6.6436 -6.6436 -6.5465 -6.5465 -6.4388 -6.4388 -4.4509 -4.4509 -4.4270 -4.4270 -2.2775 -2.2775 -2.1582 -2.1582 -1.9996 -1.9996 -1.9280 -1.9280 -1.8800 -1.8800 -1.7784 -1.7784 -1.0268 -1.0268 -1.0067 -1.0067 -0.1446 -0.1446 -0.0578 -0.0578 2.5819 2.5819 2.7023 2.7023 3.8899 3.8899 3.8909 3.8909 4.2214 4.2214 4.4369 4.4369 9.3488 9.3488 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4000-0.4022 0.4111 ( 6080 PWs) bands (ev): -25.5985 -25.5985 -25.5844 -25.5844 -24.7991 -24.7991 -24.7861 -24.7861 -21.5821 -21.5821 -21.5767 -21.5767 -21.1494 -21.1494 -21.1476 -21.1476 -11.5311 -11.5311 -11.4844 -11.4844 -8.8481 -8.8481 -8.8029 -8.8029 -8.2144 -8.2144 -8.0676 -8.0676 -7.6729 -7.6729 -7.5706 -7.5706 -6.9009 -6.9009 -6.8835 -6.8835 -6.8082 -6.8082 -6.7453 -6.7453 -6.4424 -6.4424 -6.3513 -6.3513 -4.4496 -4.4496 -4.4320 -4.4320 -2.2474 -2.2474 -2.1158 -2.1158 -2.0375 -2.0375 -1.9510 -1.9510 -1.8741 -1.8741 -1.7775 -1.7775 -1.0168 -1.0168 -1.0008 -1.0008 -0.1339 -0.1339 -0.0718 -0.0718 2.6038 2.6038 2.6899 2.6899 3.8752 3.8752 3.8800 3.8800 4.2522 4.2522 4.4032 4.4032 9.2656 9.2656 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4000-0.4022-0.2021 ( 6064 PWs) bands (ev): -25.5915 -25.5915 -25.5915 -25.5915 -24.7925 -24.7925 -24.7925 -24.7925 -21.5794 -21.5794 -21.5794 -21.5794 -21.1486 -21.1486 -21.1486 -21.1486 -11.5062 -11.5062 -11.5061 -11.5061 -8.8409 -8.8409 -8.8402 -8.8402 -8.0697 -8.0697 -8.0690 -8.0690 -7.6731 -7.6731 -7.6721 -7.6721 -6.9339 -6.9339 -6.9332 -6.9332 -6.8085 -6.8085 -6.8082 -6.8082 -6.3365 -6.3365 -6.3360 -6.3360 -4.4429 -4.4429 -4.4423 -4.4423 -2.1601 -2.1601 -2.1546 -2.1546 -2.0205 -2.0205 -2.0180 -2.0180 -1.8205 -1.8205 -1.8115 -1.8115 -1.0013 -1.0013 -1.0006 -1.0006 -0.1047 -0.1047 -0.1041 -0.1041 2.6515 2.6515 2.6519 2.6519 3.8651 3.8651 3.8654 3.8654 4.3256 4.3256 4.3261 4.3261 9.4216 9.4223 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 the Fermi energy is 0.6660 ev ! total energy = -340.10014090 Ry Harris-Foulkes estimate = -340.10014091 Ry estimated scf accuracy < 5.3E-09 Ry The total energy is the sum of the following terms: one-electron contribution = -231.46173881 Ry hartree contribution = 141.58484641 Ry xc contribution = -81.25782964 Ry ewald contribution = -168.96541886 Ry smearing contrib. (-TS) = 0.00000000 Ry convergence has been achieved in 13 iterations Writing output data file NO2.save init_run : 2.07s CPU 2.13s WALL ( 1 calls) electrons : 85.60s CPU 86.87s WALL ( 1 calls) Called by init_run: wfcinit : 1.88s CPU 1.91s WALL ( 1 calls) potinit : 0.05s CPU 0.05s WALL ( 1 calls) Called by electrons: c_bands : 75.43s CPU 76.55s WALL ( 13 calls) sum_band : 9.76s CPU 9.86s WALL ( 13 calls) v_of_rho : 0.06s CPU 0.07s WALL ( 14 calls) v_h : 0.01s CPU 0.01s WALL ( 14 calls) v_xc : 0.06s CPU 0.07s WALL ( 14 calls) newd : 0.25s CPU 0.25s WALL ( 14 calls) mix_rho : 0.05s CPU 0.06s WALL ( 13 calls) Called by c_bands: init_us_2 : 0.22s CPU 0.22s WALL ( 810 calls) cegterg : 73.83s CPU 74.80s WALL ( 390 calls) Called by sum_band: sum_band:bec : 0.43s CPU 0.45s WALL ( 390 calls) addusdens : 0.21s CPU 0.21s WALL ( 13 calls) Called by *egterg: h_psi : 45.46s CPU 46.08s WALL ( 1563 calls) s_psi : 2.46s CPU 2.47s WALL ( 1563 calls) g_psi : 0.10s CPU 0.12s WALL ( 1143 calls) cdiaghg : 17.97s CPU 18.04s WALL ( 1533 calls) cegterg:over : 3.49s CPU 3.46s WALL ( 1143 calls) cegterg:upda : 2.47s CPU 2.59s WALL ( 1143 calls) cegterg:last : 0.88s CPU 0.97s WALL ( 397 calls) cdiaghg:chol : 1.11s CPU 1.07s WALL ( 1533 calls) cdiaghg:inve : 0.74s CPU 0.74s WALL ( 1533 calls) cdiaghg:para : 1.38s CPU 1.36s WALL ( 3066 calls) Called by h_psi: h_psi:vloc : 39.42s CPU 40.05s WALL ( 1563 calls) h_psi:vnl : 5.81s CPU 5.80s WALL ( 1563 calls) add_vuspsi : 2.52s CPU 2.57s WALL ( 1563 calls) General routines calbec : 4.42s CPU 4.35s WALL ( 1953 calls) fft : 0.16s CPU 0.14s WALL ( 418 calls) ffts : 0.02s CPU 0.03s WALL ( 108 calls) fftw : 43.63s CPU 44.31s WALL ( 421720 calls) interpolate : 0.06s CPU 0.07s WALL ( 108 calls) Parallel routines fft_scatter : 15.78s CPU 16.43s WALL ( 422246 calls) PWSCF : 1m30.81s CPU 1m33.27s WALL This run was terminated on: 20:57: 7 5Jan2017 =------------------------------------------------------------------------------= JOB DONE. =------------------------------------------------------------------------------=