Program PWSCF v.5.1.1 starts on 22May2015 at 19:47:20 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 48 processors R & G space division: proc/nbgrp/npool/nimage = 48 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: a serial algorithm will be used Parallelization info -------------------- sticks: dense smooth PW G-vecs: dense smooth PW Min 47 27 7 1786 779 118 Max 48 28 8 1789 798 124 Sum 2275 1313 379 85785 37879 5841 bravais-lattice index = 14 lattice parameter (alat) = 9.5507 a.u. unit-cell volume = 870.4306 (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 = 0.3000 number of iterations used = 8 plain mixing Exchange-correlation = PBE ( 1 4 3 4 0 0) Non magnetic calculation with spin-orbit celldm(1)= 9.550675 celldm(2)= 0.965538 celldm(3)= 1.053621 celldm(4)= 0.188093 celldm(5)= 0.000000 celldm(6)= 0.000000 crystal axes: (cart. coord. in units of alat) a(1) = ( 1.000000 0.000000 0.000000 ) a(2) = ( 0.000000 0.965538 0.000000 ) a(3) = ( 0.000000 0.198179 1.034815 ) reciprocal axes: (cart. coord. in units 2 pi/alat) b(1) = ( 1.000000 -0.000000 -0.000000 ) b(2) = ( 0.000000 1.035692 -0.198347 ) b(3) = ( 0.000000 0.000000 0.966356 ) PseudoPot. # 1 for O read from file: /home/autes/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: /home/autes/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 ) ( 0.0000000 ) cart. s( 2) = ( 1.0000000 -0.0000000 -0.0000000 ) f =( 0.5000000 ) ( 0.0000000 -1.0000000 0.0000000 ) ( 0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) ( 0.0000000 ) isym = 3 inversion cryst. s( 3) = ( -1 0 0 ) ( 0 -1 0 ) ( 0 0 -1 ) cart. s( 3) = ( -1.0000000 0.0000000 -0.0000000 ) ( 0.0000000 -1.0000000 0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) isym = 4 inv. 180 deg rotation - cart. axis [1,0,0] cryst. s( 4) = ( -1 0 0 ) f =( 0.5000000 ) ( 0 1 0 ) ( 0.0000000 ) ( 0 0 1 ) ( 0.0000000 ) cart. s( 4) = ( -1.0000000 0.0000000 0.0000000 ) f =( 0.5000000 ) ( 0.0000000 1.0000000 0.0000000 ) ( 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) ( 0.0000000 ) double point group C_2h (2/m) there are 8 classes and 4 irreducible representations the character table: E -E C2 -C2 s_h -s_h i -i G_3+ 1.00 -1.00 0.00 0.00 0.00 0.00 1.00 -1.00 G_4+ 1.00 -1.00 0.00 0.00 0.00 0.00 1.00 -1.00 G_3- 1.00 -1.00 0.00 0.00 0.00 0.00 -1.00 1.00 G_4- 1.00 -1.00 0.00 0.00 0.00 0.00 -1.00 1.00 imaginary part E -E C2 -C2 s_h -s_h i -i G_3+ 0.00 0.00 1.00 -1.00 1.00 -1.00 0.00 0.00 G_4+ 0.00 0.00 -1.00 1.00 -1.00 1.00 0.00 0.00 G_3- 0.00 0.00 1.00 -1.00 -1.00 1.00 0.00 0.00 G_4- 0.00 0.00 -1.00 1.00 1.00 -1.00 0.00 0.00 the symmetry operations in each class: E 1 C2 2 i 3 s_h 4 -E -1 -C2 -2 -i -3 -s_h -4 Cartesian axes number of k points= 39 Fermi-Dirac smearing, width (Ry)= 0.0010 cart. coord. in units 2pi/alat k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0080000 k( 2) = ( 0.0000000 0.0000000 0.1932712), wk = 0.0160000 k( 3) = ( 0.0000000 0.0000000 0.3865425), wk = 0.0160000 k( 4) = ( 0.0000000 0.2071385 -0.0396693), wk = 0.0160000 k( 5) = ( 0.0000000 0.2071385 0.1536019), wk = 0.0160000 k( 6) = ( 0.0000000 0.2071385 0.3468732), wk = 0.0160000 k( 7) = ( 0.0000000 0.2071385 -0.4262118), wk = 0.0160000 k( 8) = ( 0.0000000 0.2071385 -0.2329406), wk = 0.0160000 k( 9) = ( 0.0000000 0.4142770 -0.0793386), wk = 0.0160000 k( 10) = ( 0.0000000 0.4142770 0.1139326), wk = 0.0160000 k( 11) = ( 0.0000000 0.4142770 0.3072039), wk = 0.0160000 k( 12) = ( 0.0000000 0.4142770 -0.4658811), wk = 0.0160000 k( 13) = ( 0.0000000 0.4142770 -0.2726099), wk = 0.0160000 k( 14) = ( 0.2000000 -0.0000000 -0.0000000), wk = 0.0160000 k( 15) = ( 0.2000000 -0.0000000 0.1932712), wk = 0.0320000 k( 16) = ( 0.2000000 -0.0000000 0.3865425), wk = 0.0320000 k( 17) = ( 0.2000000 0.2071385 -0.0396693), wk = 0.0320000 k( 18) = ( 0.2000000 0.2071385 0.1536019), wk = 0.0320000 k( 19) = ( 0.2000000 0.2071385 0.3468732), wk = 0.0320000 k( 20) = ( 0.2000000 0.2071385 -0.4262118), wk = 0.0320000 k( 21) = ( 0.2000000 0.2071385 -0.2329406), wk = 0.0320000 k( 22) = ( 0.2000000 0.4142770 -0.0793386), wk = 0.0320000 k( 23) = ( 0.2000000 0.4142770 0.1139326), wk = 0.0320000 k( 24) = ( 0.2000000 0.4142770 0.3072039), wk = 0.0320000 k( 25) = ( 0.2000000 0.4142770 -0.4658811), wk = 0.0320000 k( 26) = ( 0.2000000 0.4142770 -0.2726099), wk = 0.0320000 k( 27) = ( 0.4000000 -0.0000000 -0.0000000), wk = 0.0160000 k( 28) = ( 0.4000000 -0.0000000 0.1932712), wk = 0.0320000 k( 29) = ( 0.4000000 -0.0000000 0.3865425), wk = 0.0320000 k( 30) = ( 0.4000000 0.2071385 -0.0396693), wk = 0.0320000 k( 31) = ( 0.4000000 0.2071385 0.1536019), wk = 0.0320000 k( 32) = ( 0.4000000 0.2071385 0.3468732), wk = 0.0320000 k( 33) = ( 0.4000000 0.2071385 -0.4262118), wk = 0.0320000 k( 34) = ( 0.4000000 0.2071385 -0.2329406), wk = 0.0320000 k( 35) = ( 0.4000000 0.4142770 -0.0793386), wk = 0.0320000 k( 36) = ( 0.4000000 0.4142770 0.1139326), wk = 0.0320000 k( 37) = ( 0.4000000 0.4142770 0.3072039), wk = 0.0320000 k( 38) = ( 0.4000000 0.4142770 -0.4658811), wk = 0.0320000 k( 39) = ( 0.4000000 0.4142770 -0.2726099), wk = 0.0320000 cryst. coord. k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0080000 k( 2) = ( 0.0000000 0.0000000 0.2000000), wk = 0.0160000 k( 3) = ( 0.0000000 0.0000000 0.4000000), wk = 0.0160000 k( 4) = ( 0.0000000 0.2000000 0.0000000), wk = 0.0160000 k( 5) = ( 0.0000000 0.2000000 0.2000000), wk = 0.0160000 k( 6) = ( 0.0000000 0.2000000 0.4000000), wk = 0.0160000 k( 7) = ( 0.0000000 0.2000000 -0.4000000), wk = 0.0160000 k( 8) = ( 0.0000000 0.2000000 -0.2000000), wk = 0.0160000 k( 9) = ( 0.0000000 0.4000000 0.0000000), wk = 0.0160000 k( 10) = ( 0.0000000 0.4000000 0.2000000), wk = 0.0160000 k( 11) = ( 0.0000000 0.4000000 0.4000000), wk = 0.0160000 k( 12) = ( 0.0000000 0.4000000 -0.4000000), wk = 0.0160000 k( 13) = ( 0.0000000 0.4000000 -0.2000000), wk = 0.0160000 k( 14) = ( 0.2000000 0.0000000 0.0000000), wk = 0.0160000 k( 15) = ( 0.2000000 0.0000000 0.2000000), wk = 0.0320000 k( 16) = ( 0.2000000 0.0000000 0.4000000), wk = 0.0320000 k( 17) = ( 0.2000000 0.2000000 0.0000000), wk = 0.0320000 k( 18) = ( 0.2000000 0.2000000 0.2000000), wk = 0.0320000 k( 19) = ( 0.2000000 0.2000000 0.4000000), wk = 0.0320000 k( 20) = ( 0.2000000 0.2000000 -0.4000000), wk = 0.0320000 k( 21) = ( 0.2000000 0.2000000 -0.2000000), wk = 0.0320000 k( 22) = ( 0.2000000 0.4000000 0.0000000), wk = 0.0320000 k( 23) = ( 0.2000000 0.4000000 0.2000000), wk = 0.0320000 k( 24) = ( 0.2000000 0.4000000 0.4000000), wk = 0.0320000 k( 25) = ( 0.2000000 0.4000000 -0.4000000), wk = 0.0320000 k( 26) = ( 0.2000000 0.4000000 -0.2000000), wk = 0.0320000 k( 27) = ( 0.4000000 0.0000000 0.0000000), wk = 0.0160000 k( 28) = ( 0.4000000 0.0000000 0.2000000), wk = 0.0320000 k( 29) = ( 0.4000000 0.0000000 0.4000000), wk = 0.0320000 k( 30) = ( 0.4000000 0.2000000 0.0000000), wk = 0.0320000 k( 31) = ( 0.4000000 0.2000000 0.2000000), wk = 0.0320000 k( 32) = ( 0.4000000 0.2000000 0.4000000), wk = 0.0320000 k( 33) = ( 0.4000000 0.2000000 -0.4000000), wk = 0.0320000 k( 34) = ( 0.4000000 0.2000000 -0.2000000), wk = 0.0320000 k( 35) = ( 0.4000000 0.4000000 0.0000000), wk = 0.0320000 k( 36) = ( 0.4000000 0.4000000 0.2000000), wk = 0.0320000 k( 37) = ( 0.4000000 0.4000000 0.4000000), wk = 0.0320000 k( 38) = ( 0.4000000 0.4000000 -0.4000000), wk = 0.0320000 k( 39) = ( 0.4000000 0.4000000 -0.2000000), wk = 0.0320000 Dense grid: 85785 G-vectors FFT dimensions: ( 60, 54, 60) Smooth grid: 37879 G-vectors FFT dimensions: ( 45, 45, 45) Largest allocated arrays est. size (Mb) dimensions Kohn-Sham Wavefunctions 0.25 Mb ( 202, 82) NL pseudopotentials 0.26 Mb ( 101, 168) Each V/rho on FFT grid 0.10 Mb ( 6480) Each G-vector array 0.01 Mb ( 1787) G-vector shells 0.01 Mb ( 1717) Largest temporary arrays est. size (Mb) dimensions Auxiliary wavefunctions 1.01 Mb ( 202, 328) Each subspace H/S matrix 1.64 Mb ( 328, 328) Each matrix 0.42 Mb ( 168, 2, 82) Arrays for rho mixing 0.79 Mb ( 6480, 8) Check: negative/imaginary core charge= -0.000007 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 59.1 secs per-process dynamical memory: 33.0 Mb Self-consistent Calculation iteration # 1 ecut= 47.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 1.00E-02, avg # of iterations = 4.0 total cpu time spent up to now is 86.5 secs total energy = -339.56291740 Ry Harris-Foulkes estimate = -340.33672459 Ry estimated scf accuracy < 1.87147483 Ry iteration # 2 ecut= 47.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 2.75E-03, avg # of iterations = 2.0 total cpu time spent up to now is 100.9 secs total energy = -339.77410535 Ry Harris-Foulkes estimate = -339.83722711 Ry estimated scf accuracy < 0.19062509 Ry iteration # 3 ecut= 47.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 2.80E-04, avg # of iterations = 4.6 total cpu time spent up to now is 134.0 secs total energy = -339.90758999 Ry Harris-Foulkes estimate = -339.94000783 Ry estimated scf accuracy < 0.14269787 Ry iteration # 4 ecut= 47.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 2.10E-04, avg # of iterations = 1.1 total cpu time spent up to now is 146.0 secs total energy = -339.88310363 Ry Harris-Foulkes estimate = -339.91248987 Ry estimated scf accuracy < 0.05834940 Ry iteration # 5 ecut= 47.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 8.58E-05, avg # of iterations = 3.8 total cpu time spent up to now is 172.1 secs total energy = -339.90296438 Ry Harris-Foulkes estimate = -339.92178975 Ry estimated scf accuracy < 0.06289073 Ry iteration # 6 ecut= 47.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 8.58E-05, avg # of iterations = 1.0 total cpu time spent up to now is 184.1 secs total energy = -339.89872405 Ry Harris-Foulkes estimate = -339.90593327 Ry estimated scf accuracy < 0.01834102 Ry iteration # 7 ecut= 47.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 2.70E-05, avg # of iterations = 3.5 total cpu time spent up to now is 206.7 secs total energy = -339.90550623 Ry Harris-Foulkes estimate = -339.90552313 Ry estimated scf accuracy < 0.00073232 Ry iteration # 8 ecut= 47.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 1.08E-06, avg # of iterations = 2.0 total cpu time spent up to now is 220.2 secs total energy = -339.90529853 Ry Harris-Foulkes estimate = -339.90553482 Ry estimated scf accuracy < 0.00058028 Ry iteration # 9 ecut= 47.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 8.53E-07, avg # of iterations = 2.5 total cpu time spent up to now is 235.2 secs total energy = -339.90537620 Ry Harris-Foulkes estimate = -339.90538147 Ry estimated scf accuracy < 0.00002420 Ry iteration # 10 ecut= 47.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 3.56E-08, avg # of iterations = 4.2 total cpu time spent up to now is 267.4 secs total energy = -339.90539920 Ry Harris-Foulkes estimate = -339.90540020 Ry estimated scf accuracy < 0.00000417 Ry iteration # 11 ecut= 47.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 6.13E-09, avg # of iterations = 1.0 total cpu time spent up to now is 279.4 secs total energy = -339.90539911 Ry Harris-Foulkes estimate = -339.90539958 Ry estimated scf accuracy < 0.00000127 Ry iteration # 12 ecut= 47.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 1.86E-09, avg # of iterations = 3.1 total cpu time spent up to now is 300.3 secs total energy = -339.90539951 Ry Harris-Foulkes estimate = -339.90539955 Ry estimated scf accuracy < 0.00000028 Ry iteration # 13 ecut= 47.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 4.11E-10, avg # of iterations = 1.2 total cpu time spent up to now is 312.6 secs total energy = -339.90539953 Ry Harris-Foulkes estimate = -339.90539954 Ry estimated scf accuracy < 0.00000005 Ry iteration # 14 ecut= 47.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 7.90E-11, avg # of iterations = 3.0 total cpu time spent up to now is 337.3 secs total energy = -339.90539956 Ry Harris-Foulkes estimate = -339.90539958 Ry estimated scf accuracy < 0.00000005 Ry iteration # 15 ecut= 47.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 7.90E-11, avg # of iterations = 1.0 total cpu time spent up to now is 349.3 secs End of self-consistent calculation k = 0.0000 0.0000 0.0000 ( 4723 PWs) bands (ev): -24.1847 -24.1847 -23.9920 -23.9920 -23.1397 -23.1397 -23.1130 -23.1130 -18.5243 -18.5243 -18.4812 -18.4812 -18.0167 -18.0167 -17.8152 -17.8152 -9.3081 -9.3081 -8.7861 -8.7861 -7.2834 -7.2834 -6.8562 -6.8562 -6.2119 -6.2119 -5.4524 -5.4524 -5.4092 -5.4092 -4.9917 -4.9917 -4.9821 -4.9821 -4.8748 -4.8748 -4.5275 -4.5275 -4.2098 -4.2098 -4.1180 -4.1180 -4.1168 -4.1168 -3.5359 -3.5359 -3.1220 -3.1220 0.0748 0.0748 0.1153 0.1153 0.5164 0.5164 0.6683 0.6683 0.8561 0.8561 0.8725 0.8725 0.9159 0.9159 1.2444 1.2444 2.1725 2.1725 2.2406 2.2406 3.7842 3.7842 4.2530 4.2530 4.3641 4.3641 4.7010 4.7010 6.2843 6.2843 6.7707 6.7707 10.3293 10.3293 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 0.1933 ( 4740 PWs) bands (ev): -24.1666 -24.1666 -24.0040 -24.0040 -23.1455 -23.1455 -23.1169 -23.1169 -18.5222 -18.5222 -18.4763 -18.4763 -18.0013 -18.0013 -17.8312 -17.8312 -9.3167 -9.3167 -8.8610 -8.8610 -7.2061 -7.2061 -6.8749 -6.8749 -6.1365 -6.1365 -5.5035 -5.5035 -5.4533 -5.4533 -5.0182 -5.0182 -4.9719 -4.9719 -4.7988 -4.7988 -4.4658 -4.4658 -4.1948 -4.1948 -4.1146 -4.1146 -4.0715 -4.0715 -3.6066 -3.6066 -3.2121 -3.2121 0.1748 0.1748 0.1795 0.1795 0.4671 0.4671 0.6792 0.6792 0.8180 0.8180 0.8871 0.8871 0.9510 0.9510 1.2101 1.2101 2.1423 2.1423 2.1922 2.1922 3.8410 3.8410 4.2465 4.2465 4.3218 4.3218 4.6864 4.6864 6.3027 6.3027 6.6971 6.6971 10.5251 10.5251 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 0.3865 ( 4744 PWs) bands (ev): -24.1270 -24.1270 -24.0340 -24.0340 -23.1549 -23.1549 -23.1234 -23.1234 -18.5183 -18.5183 -18.4689 -18.4689 -17.9670 -17.9670 -17.8663 -17.8663 -9.3269 -9.3269 -8.9727 -8.9727 -7.0673 -7.0673 -6.9464 -6.9464 -5.9368 -5.9368 -5.6869 -5.6869 -5.4518 -5.4518 -5.0541 -5.0541 -4.9529 -4.9529 -4.7360 -4.7360 -4.2722 -4.2722 -4.2062 -4.2062 -4.1036 -4.1036 -3.9976 -3.9976 -3.7318 -3.7318 -3.3974 -3.3974 0.3224 0.3224 0.3751 0.3751 0.4989 0.4989 0.6260 0.6260 0.7074 0.7074 0.8594 0.8594 0.9318 0.9318 1.2188 1.2188 2.0902 2.0902 2.1145 2.1145 3.9290 3.9290 4.2396 4.2396 4.2564 4.2564 4.6621 4.6621 6.3499 6.3499 6.5621 6.5621 11.0207 11.0207 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 0.2071-0.0397 ( 4736 PWs) bands (ev): -24.1691 -24.1691 -23.9920 -23.9920 -23.1619 -23.1619 -23.1080 -23.1080 -18.5254 -18.5254 -18.4847 -18.4847 -18.0128 -18.0128 -17.8173 -17.8173 -9.3502 -9.3502 -8.7954 -8.7954 -7.2932 -7.2932 -6.7304 -6.7304 -6.1786 -6.1786 -5.6890 -5.6890 -5.4286 -5.4286 -5.0856 -5.0856 -4.7934 -4.7934 -4.7826 -4.7826 -4.5143 -4.5143 -4.2850 -4.2850 -4.1025 -4.1025 -3.8734 -3.8734 -3.6432 -3.6432 -3.1841 -3.1841 0.1095 0.1095 0.1950 0.1950 0.4906 0.4906 0.5069 0.5069 0.8460 0.8460 0.8825 0.8825 1.0098 1.0098 1.1970 1.1970 2.0757 2.0757 2.3056 2.3056 3.8987 3.8987 4.0601 4.0601 4.4774 4.4774 4.7051 4.7051 6.2319 6.2319 6.7451 6.7451 10.4733 10.4733 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.2071 0.1536 ( 4731 PWs) bands (ev): -24.1611 -24.1611 -24.0037 -24.0037 -23.1574 -23.1574 -23.1055 -23.1055 -18.5357 -18.5357 -18.4846 -18.4846 -17.9990 -17.9990 -17.8316 -17.8316 -9.2837 -9.2837 -8.8206 -8.8206 -7.2255 -7.2255 -6.9389 -6.9389 -6.1234 -6.1234 -5.6352 -5.6352 -5.4734 -5.4734 -5.0639 -5.0639 -4.8172 -4.8172 -4.7105 -4.7105 -4.4099 -4.4099 -4.3727 -4.3727 -4.1680 -4.1680 -3.8312 -3.8312 -3.7085 -3.7085 -3.1343 -3.1343 0.1803 0.1803 0.2676 0.2676 0.4323 0.4323 0.4489 0.4489 0.8713 0.8713 0.8991 0.8991 0.9785 0.9785 1.2123 1.2123 2.0581 2.0581 2.3277 2.3277 3.8654 3.8654 4.0815 4.0815 4.4665 4.4665 4.6904 4.6904 6.2478 6.2478 6.6354 6.6354 10.5556 10.5556 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 0.2071 0.3469 ( 4734 PWs) bands (ev): -24.1262 -24.1262 -24.0317 -24.0317 -23.1643 -23.1643 -23.1093 -23.1093 -18.5355 -18.5355 -18.4788 -18.4788 -17.9650 -17.9650 -17.8665 -17.8665 -9.2800 -9.2800 -8.9130 -8.9130 -7.1408 -7.1408 -6.9848 -6.9848 -5.9808 -5.9808 -5.6125 -5.6125 -5.6059 -5.6059 -5.0795 -5.0795 -4.8073 -4.8073 -4.6142 -4.6142 -4.4349 -4.4349 -4.2435 -4.2435 -4.0893 -4.0893 -3.8762 -3.8762 -3.8301 -3.8301 -3.2563 -3.2563 0.3159 0.3159 0.3797 0.3797 0.4195 0.4195 0.4577 0.4577 0.8516 0.8516 0.8625 0.8625 0.9789 0.9789 1.2001 1.2001 1.9888 1.9888 2.2992 2.2992 3.9228 3.9228 4.0367 4.0367 4.4326 4.4326 4.6650 4.6650 6.2998 6.2998 6.4970 6.4970 11.0260 11.0260 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 0.2071-0.4262 ( 4766 PWs) bands (ev): -24.1120 -24.1120 -24.0379 -24.0379 -23.1730 -23.1730 -23.1144 -23.1144 -18.5258 -18.5258 -18.4747 -18.4747 -17.9621 -17.9621 -17.8694 -17.8694 -9.3517 -9.3517 -8.9333 -8.9333 -7.2034 -7.2034 -6.7866 -6.7866 -5.8446 -5.8446 -5.7356 -5.7356 -5.6563 -5.6563 -5.1113 -5.1113 -4.7674 -4.7674 -4.6276 -4.6276 -4.3819 -4.3819 -4.2939 -4.2939 -3.9000 -3.9000 -3.8726 -3.8726 -3.8666 -3.8666 -3.4508 -3.4508 0.2881 0.2881 0.3360 0.3360 0.4920 0.4920 0.5749 0.5749 0.8319 0.8319 0.8516 0.8516 1.0088 1.0088 1.1388 1.1388 1.9658 1.9658 2.2604 2.2604 3.9807 3.9807 3.9953 3.9953 4.4253 4.4253 4.6633 4.6633 6.2834 6.2834 6.5524 6.5524 11.3432 11.3433 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 0.2071-0.2329 ( 4738 PWs) bands (ev): -24.1459 -24.1459 -24.0061 -24.0061 -23.1714 -23.1714 -23.1137 -23.1137 -18.5194 -18.5194 -18.4785 -18.4785 -17.9963 -17.9963 -17.8343 -17.8343 -9.3902 -9.3902 -8.8704 -8.8704 -7.2540 -7.2540 -6.6451 -6.6451 -6.0682 -6.0682 -5.7004 -5.7004 -5.5940 -5.5940 -5.0746 -5.0746 -4.7545 -4.7545 -4.7032 -4.7032 -4.4910 -4.4910 -4.2882 -4.2882 -3.9376 -3.9376 -3.8981 -3.8981 -3.7140 -3.7140 -3.3879 -3.3879 0.1838 0.1838 0.2244 0.2244 0.4645 0.4645 0.6093 0.6093 0.8691 0.8691 0.9097 0.9097 1.0052 1.0052 1.1122 1.1122 2.0240 2.0240 2.2640 2.2640 3.9721 3.9721 4.0068 4.0068 4.4462 4.4462 4.6889 4.6889 6.2506 6.2506 6.6941 6.6941 10.8065 10.8065 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 0.4143-0.0793 ( 4732 PWs) bands (ev): -24.1421 -24.1421 -23.9929 -23.9929 -23.1941 -23.1941 -23.1047 -23.1047 -18.5265 -18.5265 -18.4911 -18.4911 -18.0064 -18.0064 -17.8207 -17.8207 -9.4133 -9.4133 -8.8109 -8.8109 -7.2923 -7.2923 -6.5510 -6.5510 -6.0950 -6.0950 -5.9160 -5.9160 -5.5561 -5.5561 -5.0980 -5.0980 -4.6802 -4.6802 -4.6723 -4.6723 -4.5063 -4.5063 -4.2612 -4.2612 -4.0431 -4.0431 -3.6945 -3.6945 -3.6488 -3.6488 -3.3837 -3.3837 0.0178 0.0178 0.1854 0.1854 0.4902 0.4902 0.5721 0.5721 0.6912 0.6912 0.9919 0.9919 1.1265 1.1265 1.1318 1.1318 2.0129 2.0129 2.3538 2.3538 3.8539 3.8539 4.0623 4.0623 4.4800 4.4800 4.7077 4.7077 6.1914 6.1914 6.7036 6.7036 10.7212 10.7212 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 0.4143 0.1139 ( 4737 PWs) bands (ev): -24.1361 -24.1361 -24.0061 -24.0061 -23.1841 -23.1841 -23.1020 -23.1020 -18.5415 -18.5415 -18.4915 -18.4915 -17.9924 -17.9924 -17.8352 -17.8352 -9.3373 -9.3373 -8.8127 -8.8127 -7.2749 -7.2749 -6.7843 -6.7843 -6.0065 -6.0065 -5.8658 -5.8658 -5.4749 -5.4749 -5.1659 -5.1659 -4.7430 -4.7430 -4.6454 -4.6454 -4.4439 -4.4439 -4.2988 -4.2988 -4.0622 -4.0622 -3.7821 -3.7821 -3.6754 -3.6754 -3.2364 -3.2364 0.1112 0.1112 0.2397 0.2397 0.4055 0.4055 0.5037 0.5037 0.8062 0.8062 0.9901 0.9901 1.0575 1.0575 1.1286 1.1286 2.0059 2.0059 2.3688 2.3688 3.9002 3.9002 4.0225 4.0225 4.4929 4.4929 4.6884 4.6884 6.1800 6.1800 6.5970 6.5970 10.8423 10.8423 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 0.4143 0.3072 ( 4735 PWs) bands (ev): -24.1092 -24.1092 -24.0362 -24.0362 -23.1778 -23.1778 -23.1018 -23.1018 -18.5535 -18.5535 -18.4908 -18.4908 -17.9585 -17.9585 -17.8698 -17.8698 -9.2638 -9.2638 -8.8618 -8.8618 -7.2070 -7.2070 -6.9601 -6.9601 -5.9103 -5.9103 -5.8050 -5.8050 -5.5878 -5.5878 -5.0537 -5.0537 -4.8127 -4.8127 -4.5772 -4.5772 -4.3521 -4.3521 -4.3446 -4.3446 -4.1019 -4.1019 -3.9030 -3.9030 -3.6618 -3.6618 -3.2188 -3.2188 0.1849 0.1849 0.3275 0.3275 0.4173 0.4173 0.5116 0.5116 0.8350 0.8350 0.9736 0.9736 1.0038 1.0038 1.1140 1.1140 1.9740 1.9740 2.3720 2.3720 3.9231 3.9231 4.0098 4.0098 4.4714 4.4714 4.6572 4.6572 6.1987 6.1987 6.4475 6.4475 11.3208 11.3208 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 0.4143-0.4659 ( 4753 PWs) bands (ev): -24.0995 -24.0995 -24.0407 -24.0407 -23.1846 -23.1846 -23.1037 -23.1037 -18.5476 -18.5476 -18.4882 -18.4882 -17.9566 -17.9566 -17.8718 -17.8718 -9.3113 -9.3113 -8.8692 -8.8692 -7.2485 -7.2485 -6.8447 -6.8447 -5.8350 -5.8350 -5.8264 -5.8264 -5.6342 -5.6342 -5.1110 -5.1110 -4.7787 -4.7787 -4.5411 -4.5411 -4.3641 -4.3641 -4.3425 -4.3425 -4.0873 -4.0873 -3.8560 -3.8560 -3.6711 -3.6711 -3.3203 -3.3203 0.1317 0.1317 0.3348 0.3348 0.4430 0.4430 0.5626 0.5626 0.8417 0.8417 0.9841 0.9841 1.0465 1.0465 1.0678 1.0678 1.9521 1.9521 2.3628 2.3628 3.8771 3.8771 4.0429 4.0429 4.4614 4.4614 4.6569 4.6569 6.2021 6.2021 6.4783 6.4783 11.5732 11.5732 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 0.4143-0.2726 ( 4755 PWs) bands (ev): -24.1259 -24.1259 -24.0079 -24.0079 -23.1946 -23.1946 -23.1056 -23.1056 -18.5313 -18.5313 -18.4880 -18.4880 -17.9907 -17.9907 -17.8370 -17.8370 -9.4014 -9.4014 -8.8402 -8.8402 -7.2832 -7.2832 -6.6164 -6.6164 -5.9624 -5.9624 -5.8951 -5.8951 -5.6103 -5.6103 -5.1277 -5.1277 -4.6956 -4.6956 -4.5707 -4.5707 -4.4864 -4.4864 -4.2919 -4.2919 -4.0523 -4.0523 -3.6915 -3.6915 -3.6416 -3.6416 -3.4763 -3.4763 0.0292 0.0292 0.2707 0.2707 0.4269 0.4269 0.6106 0.6106 0.7953 0.7953 0.9906 0.9906 1.0721 1.0721 1.1173 1.1173 1.9789 1.9789 2.3507 2.3507 3.8357 3.8357 4.0742 4.0742 4.4651 4.4651 4.6889 4.6889 6.1992 6.1992 6.6316 6.6316 11.0296 11.0296 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 ( 4719 PWs) bands (ev): -24.1627 -24.1627 -24.0058 -24.0058 -23.1414 -23.1414 -23.1189 -23.1189 -18.5166 -18.5166 -18.4816 -18.4816 -18.0092 -18.0092 -17.8467 -17.8467 -9.2715 -9.2715 -8.8501 -8.8501 -7.1989 -7.1989 -6.8266 -6.8266 -6.1447 -6.1447 -5.5976 -5.5976 -5.4797 -5.4797 -5.1238 -5.1238 -4.8110 -4.8110 -4.8065 -4.8065 -4.4695 -4.4695 -4.1803 -4.1803 -4.0775 -4.0775 -4.0605 -4.0605 -3.5247 -3.5247 -3.1680 -3.1680 0.0776 0.0776 0.2026 0.2026 0.4513 0.4513 0.4691 0.4691 0.7961 0.7961 0.9004 0.9004 0.9380 0.9380 1.1254 1.1254 2.1042 2.1042 2.1502 2.1502 3.7738 3.7738 4.2368 4.2368 4.4450 4.4450 4.6448 4.6448 6.3769 6.3769 6.7634 6.7634 10.6735 10.6735 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 0.1933 ( 4731 PWs) bands (ev): -24.1470 -24.1470 -24.0146 -24.0146 -23.1474 -23.1474 -23.1234 -23.1234 -18.5145 -18.5145 -18.4769 -18.4769 -17.9970 -17.9970 -17.8596 -17.8596 -9.2853 -9.2853 -8.9165 -8.9165 -7.1195 -7.1195 -6.8213 -6.8213 -6.0997 -6.0997 -5.5805 -5.5805 -5.5458 -5.5458 -5.1931 -5.1931 -4.8026 -4.8026 -4.7484 -4.7484 -4.4007 -4.4007 -4.1504 -4.1504 -4.0688 -4.0688 -4.0155 -4.0155 -3.5981 -3.5981 -3.2560 -3.2560 0.1491 0.1491 0.2423 0.2423 0.3693 0.3693 0.5324 0.5324 0.8289 0.8289 0.8463 0.8463 0.9584 0.9584 1.1288 1.1288 2.0700 2.0700 2.1032 2.1032 3.8153 3.8153 4.2310 4.2310 4.4137 4.4137 4.6327 4.6327 6.3984 6.3984 6.7135 6.7135 10.8287 10.8287 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 0.3865 ( 4742 PWs) bands (ev): -24.1131 -24.1131 -24.0373 -24.0373 -23.1569 -23.1569 -23.1309 -23.1309 -18.5107 -18.5107 -18.4698 -18.4698 -17.9699 -17.9699 -17.8878 -17.8878 -9.3042 -9.3042 -9.0163 -9.0163 -6.9743 -6.9743 -6.8622 -6.8622 -5.9506 -5.9506 -5.7120 -5.7120 -5.5191 -5.5191 -5.2936 -5.2936 -4.7879 -4.7879 -4.7021 -4.7021 -4.2010 -4.2010 -4.1296 -4.1296 -4.0561 -4.0561 -3.9257 -3.9257 -3.7497 -3.7497 -3.4379 -3.4379 0.2187 0.2187 0.3514 0.3514 0.3944 0.3944 0.6230 0.6230 0.6784 0.6784 0.8070 0.8070 0.9650 0.9650 1.1770 1.1770 2.0029 2.0029 2.0368 2.0368 3.8758 3.8758 4.2242 4.2242 4.3686 4.3686 4.6125 4.6125 6.4468 6.4468 6.6185 6.6185 11.2364 11.2364 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 0.2071-0.0397 ( 4734 PWs) bands (ev): -24.1491 -24.1491 -24.0052 -24.0052 -23.1593 -23.1593 -23.1155 -23.1155 -18.5186 -18.5186 -18.4856 -18.4856 -18.0071 -18.0071 -17.8493 -17.8493 -9.3034 -9.3034 -8.8543 -8.8543 -7.1870 -7.1870 -6.6841 -6.6841 -6.1533 -6.1533 -5.6922 -5.6922 -5.5135 -5.5135 -5.2131 -5.2131 -4.7927 -4.7927 -4.7166 -4.7166 -4.4691 -4.4691 -4.2222 -4.2222 -4.0594 -4.0594 -3.9210 -3.9210 -3.5716 -3.5716 -3.2204 -3.2204 0.1264 0.1264 0.1981 0.1981 0.4694 0.4694 0.4931 0.4931 0.7419 0.7419 0.9087 0.9087 0.9813 0.9813 1.0904 1.0904 2.0205 2.0205 2.2144 2.2144 3.8743 3.8743 4.1356 4.1356 4.4270 4.4270 4.6548 4.6548 6.3315 6.3315 6.7388 6.7388 10.8080 10.8080 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 0.2071 0.1536 ( 4745 PWs) bands (ev): -24.1428 -24.1428 -24.0148 -24.0148 -23.1552 -23.1552 -23.1127 -23.1127 -18.5283 -18.5283 -18.4864 -18.4864 -17.9963 -17.9963 -17.8609 -17.8609 -9.2430 -9.2430 -8.8666 -8.8666 -7.1349 -7.1349 -6.8543 -6.8543 -6.1622 -6.1622 -5.6516 -5.6516 -5.5291 -5.5291 -5.0948 -5.0948 -4.8987 -4.8987 -4.6622 -4.6622 -4.4087 -4.4087 -4.2653 -4.2653 -4.1133 -4.1133 -3.8761 -3.8761 -3.6236 -3.6236 -3.1693 -3.1693 0.1586 0.1586 0.2888 0.2888 0.3643 0.3643 0.4694 0.4694 0.7903 0.7903 0.8748 0.8748 0.9705 0.9705 1.1213 1.1213 2.0140 2.0140 2.2401 2.2401 3.8432 3.8432 4.1598 4.1598 4.4014 4.4014 4.6476 4.6476 6.3430 6.3430 6.6563 6.6563 10.8608 10.8608 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 0.2071 0.3469 ( 4745 PWs) bands (ev): -24.1132 -24.1132 -24.0362 -24.0362 -23.1623 -23.1623 -23.1174 -23.1174 -18.5279 -18.5279 -18.4811 -18.4811 -17.9694 -17.9694 -17.8889 -17.8889 -9.2473 -9.2473 -8.9492 -8.9492 -7.0260 -7.0260 -6.9016 -6.9016 -6.0372 -6.0372 -5.7115 -5.7115 -5.5725 -5.5725 -5.0810 -5.0810 -4.9401 -4.9401 -4.6136 -4.6136 -4.3622 -4.3622 -4.1628 -4.1628 -4.0462 -4.0462 -3.8674 -3.8674 -3.7702 -3.7702 -3.2833 -3.2833 0.2187 0.2187 0.2996 0.2996 0.4119 0.4119 0.5416 0.5416 0.7144 0.7144 0.8596 0.8596 0.9977 0.9977 1.1518 1.1518 1.9430 1.9430 2.2105 2.2105 3.8756 3.8756 4.1485 4.1485 4.3634 4.3634 4.6215 4.6215 6.3924 6.3924 6.5574 6.5574 11.2549 11.2549 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 0.2071-0.4262 ( 4742 PWs) bands (ev): -24.1007 -24.1007 -24.0404 -24.0404 -23.1708 -23.1708 -23.1232 -23.1232 -18.5187 -18.5187 -18.4765 -18.4765 -17.9669 -17.9669 -17.8914 -17.8914 -9.3158 -9.3158 -8.9771 -8.9771 -7.0760 -7.0760 -6.7103 -6.7103 -5.8879 -5.8879 -5.7704 -5.7704 -5.6513 -5.6513 -5.2388 -5.2388 -4.8274 -4.8274 -4.6280 -4.6280 -4.3419 -4.3419 -4.0963 -4.0963 -3.9853 -3.9853 -3.8559 -3.8559 -3.7721 -3.7721 -3.4703 -3.4703 0.1558 0.1558 0.3711 0.3711 0.4173 0.4173 0.6186 0.6186 0.7303 0.7303 0.8368 0.8368 1.0088 1.0088 1.1275 1.1275 1.9058 1.9058 2.1672 2.1672 3.9130 3.9130 4.1271 4.1271 4.3667 4.3667 4.6147 4.6147 6.3887 6.3887 6.6003 6.6003 11.5531 11.5531 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 0.2071-0.2329 ( 4736 PWs) bands (ev): -24.1288 -24.1288 -24.0152 -24.0152 -23.1688 -23.1688 -23.1221 -23.1221 -18.5128 -18.5128 -18.4794 -18.4794 -17.9939 -17.9939 -17.8632 -17.8632 -9.3465 -9.3465 -8.9263 -8.9263 -7.1323 -7.1323 -6.5988 -6.5988 -6.0139 -6.0139 -5.7305 -5.7305 -5.6461 -5.6461 -5.2506 -5.2506 -4.7599 -4.7599 -4.6905 -4.6905 -4.4072 -4.4072 -4.1753 -4.1753 -3.9978 -3.9978 -3.8685 -3.8685 -3.6432 -3.6432 -3.4187 -3.4187 0.1381 0.1381 0.2375 0.2375 0.4237 0.4237 0.6231 0.6231 0.7698 0.7698 0.9047 0.9047 0.9870 0.9870 1.0637 1.0637 1.9587 1.9587 2.1690 2.1690 3.9173 3.9173 4.1170 4.1170 4.3996 4.3996 4.6367 4.6367 6.3565 6.3565 6.7060 6.7060 11.1014 11.1014 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 0.4143-0.0793 ( 4736 PWs) bands (ev): -24.1258 -24.1258 -24.0047 -24.0047 -23.1859 -23.1859 -23.1134 -23.1134 -18.5213 -18.5213 -18.4926 -18.4926 -18.0036 -18.0036 -17.8538 -17.8538 -9.3503 -9.3503 -8.8608 -8.8608 -7.1541 -7.1541 -6.4750 -6.4750 -6.1152 -6.1152 -5.8144 -5.8144 -5.7027 -5.7027 -5.1949 -5.1949 -4.7351 -4.7351 -4.6641 -4.6641 -4.5286 -4.5286 -4.2266 -4.2266 -4.0288 -4.0288 -3.7209 -3.7209 -3.5674 -3.5674 -3.4003 -3.4003 0.0632 0.0632 0.2231 0.2231 0.4385 0.4385 0.6216 0.6216 0.6761 0.6761 0.9684 0.9684 1.0240 1.0240 1.0986 1.0986 1.9570 1.9570 2.2584 2.2584 3.9334 3.9334 4.0510 4.0510 4.4340 4.4340 4.5948 4.5948 6.2857 6.2857 6.6977 6.6977 11.0464 11.0464 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 0.4143 0.1139 ( 4736 PWs) bands (ev): -24.1214 -24.1214 -24.0160 -24.0160 -23.1766 -23.1766 -23.1100 -23.1100 -18.5353 -18.5353 -18.4943 -18.4943 -17.9926 -17.9926 -17.8655 -17.8655 -9.2787 -9.2787 -8.8514 -8.8514 -7.1490 -7.1490 -6.6815 -6.6815 -6.1142 -6.1142 -5.7638 -5.7638 -5.5679 -5.5679 -5.2431 -5.2431 -4.7690 -4.7690 -4.6293 -4.6293 -4.5648 -4.5648 -4.2164 -4.2164 -4.0425 -4.0425 -3.7892 -3.7892 -3.6002 -3.6002 -3.2566 -3.2566 0.1475 0.1475 0.2440 0.2440 0.3772 0.3772 0.5314 0.5314 0.7748 0.7748 0.9687 0.9687 1.0034 1.0034 1.0809 1.0809 1.9629 1.9629 2.2800 2.2800 3.9545 3.9545 4.0263 4.0263 4.4347 4.4347 4.5819 4.5819 6.2768 6.2768 6.6143 6.6143 11.1423 11.1423 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 0.4143 0.3072 ( 4748 PWs) bands (ev): -24.0996 -24.0996 -24.0403 -24.0403 -23.1711 -23.1711 -23.1094 -23.1094 -18.5465 -18.5465 -18.4948 -18.4948 -17.9658 -17.9658 -17.8934 -17.8934 -9.2128 -9.2128 -8.8861 -8.8861 -7.0806 -7.0806 -6.8561 -6.8561 -6.0213 -6.0213 -5.8072 -5.8072 -5.5704 -5.5704 -5.0713 -5.0713 -4.9281 -4.9281 -4.6441 -4.6441 -4.4919 -4.4919 -4.1578 -4.1578 -4.1120 -4.1120 -3.7688 -3.7688 -3.6717 -3.6717 -3.2357 -3.2357 0.2095 0.2095 0.3133 0.3133 0.3396 0.3396 0.5669 0.5669 0.7177 0.7177 0.9672 0.9672 1.0038 1.0038 1.1088 1.1088 1.9405 1.9405 2.2858 2.2858 3.9518 3.9518 4.0302 4.0302 4.4089 4.4089 4.5563 4.5563 6.2957 6.2957 6.4993 6.4993 11.5628 11.5628 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 0.4143-0.4659 ( 4750 PWs) bands (ev): -24.0911 -24.0911 -24.0434 -24.0434 -23.1775 -23.1775 -23.1120 -23.1120 -18.5409 -18.5409 -18.4919 -18.4919 -17.9642 -17.9642 -17.8951 -17.8951 -9.2585 -9.2585 -8.8997 -8.8997 -7.1109 -7.1109 -6.7451 -6.7451 -5.9186 -5.9186 -5.8590 -5.8590 -5.6070 -5.6070 -5.1661 -5.1661 -4.8509 -4.8509 -4.6663 -4.6663 -4.4650 -4.4650 -4.1777 -4.1777 -4.0275 -4.0275 -3.7756 -3.7756 -3.6775 -3.6775 -3.3300 -3.3300 0.1416 0.1416 0.3371 0.3371 0.3726 0.3726 0.5923 0.5923 0.7306 0.7306 0.9663 0.9663 1.0535 1.0535 1.0836 1.0836 1.9097 1.9097 2.2718 2.2718 3.9469 3.9469 4.0308 4.0308 4.4076 4.4076 4.5499 4.5499 6.3020 6.3020 6.5242 6.5242 11.8174 11.8174 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 0.4143-0.2726 ( 4730 PWs) bands (ev): -24.1122 -24.1122 -24.0165 -24.0165 -23.1866 -23.1866 -23.1145 -23.1145 -18.5257 -18.5257 -18.4902 -18.4902 -17.9911 -17.9911 -17.8670 -17.8670 -9.3414 -9.3414 -8.8857 -8.8857 -7.1406 -7.1406 -6.5312 -6.5312 -5.9957 -5.9957 -5.8146 -5.8146 -5.7223 -5.7223 -5.2254 -5.2254 -4.7439 -4.7439 -4.6466 -4.6466 -4.5066 -4.5066 -4.1986 -4.1986 -4.0326 -4.0326 -3.6539 -3.6539 -3.6349 -3.6349 -3.4763 -3.4763 0.0614 0.0614 0.2900 0.2900 0.3868 0.3868 0.6163 0.6163 0.7820 0.7820 0.9667 0.9667 1.0079 1.0079 1.0964 1.0964 1.9226 1.9226 2.2541 2.2541 3.9211 3.9211 4.0597 4.0597 4.4175 4.4175 4.5774 4.5774 6.2965 6.2965 6.6440 6.6440 11.3305 11.3305 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 ( 4713 PWs) bands (ev): -24.1080 -24.1080 -24.0475 -24.0475 -23.1408 -23.1408 -23.1316 -23.1316 -18.4995 -18.4995 -18.4861 -18.4861 -17.9786 -17.9786 -17.9168 -17.9168 -9.1630 -9.1630 -9.0028 -9.0028 -7.0068 -7.0068 -6.8460 -6.8460 -5.9623 -5.9623 -5.7314 -5.7314 -5.5900 -5.5900 -5.3980 -5.3980 -4.6665 -4.6665 -4.6378 -4.6378 -4.2875 -4.2875 -4.1461 -4.1461 -4.0461 -4.0461 -4.0414 -4.0414 -3.4473 -3.4473 -3.2955 -3.2955 0.0424 0.0424 0.1515 0.1515 0.3281 0.3281 0.5928 0.5928 0.6231 0.6231 0.8678 0.8678 0.9213 0.9213 0.9486 0.9486 1.9937 1.9937 2.0068 2.0068 3.8776 3.8776 4.0959 4.0959 4.5439 4.5439 4.5842 4.5842 6.5661 6.5661 6.7097 6.7097 11.4762 11.4762 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 0.1933 ( 4717 PWs) bands (ev): -24.0990 -24.0990 -24.0479 -24.0479 -23.1469 -23.1469 -23.1373 -23.1373 -18.4970 -18.4970 -18.4823 -18.4823 -17.9743 -17.9743 -17.9219 -17.9219 -9.1910 -9.1910 -9.0502 -9.0502 -6.9269 -6.9269 -6.7889 -6.7889 -5.9703 -5.9703 -5.7436 -5.7436 -5.6100 -5.6100 -5.4499 -5.4499 -4.6639 -4.6639 -4.6395 -4.6395 -4.2149 -4.2149 -4.0733 -4.0733 -4.0413 -4.0413 -4.0003 -4.0003 -3.5241 -3.5241 -3.3778 -3.3778 0.0783 0.0783 0.1602 0.1602 0.3051 0.3051 0.4976 0.4976 0.7133 0.7133 0.8013 0.8013 0.9745 0.9745 1.0252 1.0252 1.9531 1.9531 1.9648 1.9648 3.8989 3.8989 4.0994 4.0994 4.5224 4.5224 4.5704 4.5704 6.5856 6.5856 6.7037 6.7037 11.5234 11.5234 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 0.3865 ( 4716 PWs) bands (ev): -24.0811 -24.0811 -24.0518 -24.0518 -23.1569 -23.1569 -23.1466 -23.1466 -18.4927 -18.4927 -18.4764 -18.4764 -17.9646 -17.9646 -17.9328 -17.9328 -9.2328 -9.2328 -9.1221 -9.1221 -6.7851 -6.7851 -6.7259 -6.7259 -5.9400 -5.9400 -5.7900 -5.7900 -5.6220 -5.6220 -5.5552 -5.5552 -4.6472 -4.6472 -4.6319 -4.6319 -4.0522 -4.0522 -4.0095 -4.0095 -3.9943 -3.9943 -3.8823 -3.8823 -3.7156 -3.7156 -3.5576 -3.5576 0.1177 0.1177 0.1869 0.1869 0.3012 0.3012 0.4292 0.4292 0.7304 0.7304 0.7926 0.7926 1.0305 1.0305 1.1031 1.1031 1.8793 1.8793 1.9027 1.9027 3.9308 3.9308 4.1055 4.1055 4.4897 4.4897 4.5477 4.5477 6.6220 6.6220 6.6878 6.6878 11.6705 11.6706 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 0.2071-0.0397 ( 4727 PWs) bands (ev): -24.0994 -24.0994 -24.0440 -24.0440 -23.1499 -23.1499 -23.1330 -23.1330 -18.5033 -18.5033 -18.4906 -18.4906 -17.9799 -17.9799 -17.9199 -17.9199 -9.1750 -9.1750 -9.0034 -9.0034 -6.9352 -6.9352 -6.7090 -6.7090 -6.0203 -6.0203 -5.7558 -5.7558 -5.6156 -5.6156 -5.4379 -5.4379 -4.6647 -4.6647 -4.6271 -4.6271 -4.4428 -4.4428 -4.3216 -4.3216 -3.9400 -3.9400 -3.8841 -3.8841 -3.4602 -3.4602 -3.3235 -3.3235 0.0670 0.0670 0.1785 0.1785 0.3973 0.3973 0.6127 0.6127 0.6553 0.6553 0.8717 0.8717 0.9098 0.9098 0.9397 0.9397 1.9729 1.9729 2.0528 2.0528 3.9307 3.9307 4.1027 4.1027 4.4234 4.4234 4.5521 4.5521 6.5328 6.5328 6.6840 6.6840 11.5832 11.5832 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 0.2071 0.1536 ( 4730 PWs) bands (ev): -24.0977 -24.0977 -24.0484 -24.0484 -23.1463 -23.1463 -23.1298 -23.1298 -18.5106 -18.5106 -18.4943 -18.4943 -17.9762 -17.9762 -17.9245 -17.9245 -9.1326 -9.1326 -8.9879 -8.9879 -6.9268 -6.9268 -6.7720 -6.7720 -6.1230 -6.1230 -5.8441 -5.8441 -5.5107 -5.5107 -5.3344 -5.3344 -4.7502 -4.7502 -4.6165 -4.6165 -4.3727 -4.3727 -4.2671 -4.2671 -4.0127 -4.0127 -3.8960 -3.8960 -3.4583 -3.4583 -3.2791 -3.2791 0.0809 0.0809 0.1865 0.1865 0.3830 0.3830 0.5002 0.5002 0.7515 0.7515 0.7739 0.7739 0.9530 0.9530 0.9912 0.9912 1.9874 1.9874 2.0788 2.0788 3.9084 3.9084 4.1042 4.1042 4.4079 4.4079 4.5486 4.5486 6.5308 6.5308 6.6503 6.6503 11.5579 11.5579 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 0.2071 0.3469 ( 4726 PWs) bands (ev): -24.0827 -24.0827 -24.0530 -24.0530 -23.1535 -23.1535 -23.1361 -23.1361 -18.5093 -18.5093 -18.4907 -18.4907 -17.9667 -17.9667 -17.9354 -17.9354 -9.1592 -9.1592 -9.0446 -9.0446 -6.7968 -6.7968 -6.7418 -6.7418 -6.0982 -6.0982 -5.9287 -5.9287 -5.5083 -5.5083 -5.3417 -5.3417 -4.8001 -4.8001 -4.6434 -4.6434 -4.2592 -4.2592 -4.1673 -4.1673 -3.9788 -3.9788 -3.8557 -3.8557 -3.5768 -3.5768 -3.3811 -3.3811 0.1415 0.1415 0.2078 0.2078 0.3111 0.3111 0.4359 0.4359 0.7322 0.7322 0.8200 0.8200 1.0165 1.0165 1.0765 1.0765 1.9280 1.9280 2.0399 2.0399 3.9268 3.9268 4.1141 4.1141 4.3720 4.3720 4.5203 4.5203 6.5619 6.5619 6.6283 6.6283 11.7301 11.7301 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 0.2071-0.4262 ( 4724 PWs) bands (ev): -24.0748 -24.0748 -24.0516 -24.0516 -23.1615 -23.1615 -23.1432 -23.1432 -18.5014 -18.5014 -18.4847 -18.4847 -17.9656 -17.9656 -17.9363 -17.9363 -9.2180 -9.2180 -9.0886 -9.0886 -6.7825 -6.7825 -6.6088 -6.6088 -5.9739 -5.9739 -5.8915 -5.8915 -5.6106 -5.6106 -5.4747 -5.4747 -4.7576 -4.7576 -4.6486 -4.6486 -4.2487 -4.2487 -4.1572 -4.1572 -3.8322 -3.8322 -3.7533 -3.7533 -3.7186 -3.7186 -3.5480 -3.5480 0.0994 0.0994 0.2391 0.2391 0.3308 0.3308 0.4375 0.4375 0.7753 0.7753 0.8405 0.8405 1.0289 1.0289 1.0822 1.0822 1.8744 1.8744 1.9892 1.9892 3.9558 3.9558 4.1191 4.1191 4.3665 4.3665 4.5095 4.5095 6.5762 6.5762 6.6543 6.6543 11.9288 11.9292 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 0.2071-0.2329 ( 4724 PWs) bands (ev): -24.0875 -24.0875 -24.0437 -24.0437 -23.1592 -23.1592 -23.1413 -23.1413 -18.4977 -18.4977 -18.4847 -18.4847 -17.9752 -17.9752 -17.9254 -17.9254 -9.2267 -9.2267 -9.0664 -9.0664 -6.8436 -6.8436 -6.6037 -6.6037 -5.8906 -5.8906 -5.8185 -5.8185 -5.6844 -5.6844 -5.5262 -5.5262 -4.7007 -4.7007 -4.6444 -4.6444 -4.3445 -4.3445 -4.2523 -4.2523 -3.8598 -3.8598 -3.7929 -3.7929 -3.5791 -3.5791 -3.5007 -3.5007 0.0780 0.0780 0.2039 0.2039 0.3496 0.3496 0.5400 0.5400 0.7533 0.7533 0.8714 0.8714 0.9632 0.9632 1.0039 1.0039 1.9050 1.9050 1.9973 1.9973 3.9576 3.9576 4.1085 4.1085 4.3995 4.3995 4.5311 4.5311 6.5592 6.5592 6.6877 6.6877 11.7582 11.7582 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 0.4143-0.0793 ( 4726 PWs) bands (ev): -24.0849 -24.0849 -24.0385 -24.0385 -23.1640 -23.1640 -23.1362 -23.1362 -18.5091 -18.5091 -18.4982 -18.4982 -17.9819 -17.9819 -17.9249 -17.9249 -9.1905 -9.1905 -9.0025 -9.0025 -6.8018 -6.8018 -6.4563 -6.4563 -6.0907 -6.0907 -5.9579 -5.9579 -5.6186 -5.6186 -5.4032 -5.4032 -4.7364 -4.7364 -4.6075 -4.6075 -4.5611 -4.5611 -4.5165 -4.5165 -3.7870 -3.7870 -3.7054 -3.7054 -3.5124 -3.5124 -3.4485 -3.4485 0.1304 0.1304 0.2030 0.2030 0.4825 0.4825 0.5878 0.5878 0.7167 0.7167 0.8457 0.8457 0.9341 0.9341 1.0073 1.0073 1.9635 1.9635 2.0945 2.0945 4.0330 4.0330 4.1451 4.1451 4.2684 4.2684 4.4004 4.4004 6.4842 6.4842 6.6403 6.6403 11.7984 11.7984 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 0.4143 0.1139 ( 4745 PWs) bands (ev): -24.0851 -24.0851 -24.0447 -24.0447 -23.1565 -23.1565 -23.1310 -23.1310 -18.5198 -18.5198 -18.5038 -18.5038 -17.9782 -17.9782 -17.9297 -17.9297 -9.1330 -9.1330 -8.9684 -8.9684 -6.8329 -6.8329 -6.5537 -6.5537 -6.1919 -6.1919 -5.9187 -5.9187 -5.5339 -5.5339 -5.3900 -5.3900 -4.7642 -4.7642 -4.6817 -4.6817 -4.5437 -4.5437 -4.3981 -4.3981 -3.8839 -3.8839 -3.7834 -3.7834 -3.4599 -3.4599 -3.3243 -3.3243 0.1549 0.1549 0.1951 0.1951 0.4581 0.4581 0.5498 0.5498 0.7225 0.7225 0.8309 0.8309 0.9615 0.9615 1.0057 1.0057 1.9958 1.9958 2.1271 2.1271 4.0019 4.0019 4.1623 4.1623 4.2404 4.2404 4.4036 4.4036 6.4714 6.4714 6.6004 6.6004 11.8181 11.8181 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 0.4143 0.3072 ( 4752 PWs) bands (ev): -24.0769 -24.0769 -24.0541 -24.0541 -23.1528 -23.1528 -23.1292 -23.1292 -18.5282 -18.5282 -18.5078 -18.5078 -17.9688 -17.9688 -17.9407 -17.9407 -9.0922 -9.0922 -8.9667 -8.9667 -6.7805 -6.7805 -6.6451 -6.6451 -6.1803 -6.1803 -6.0214 -6.0214 -5.4537 -5.4537 -5.2750 -5.2750 -4.9271 -4.9271 -4.7779 -4.7779 -4.4144 -4.4144 -4.2866 -4.2866 -3.9482 -3.9482 -3.7939 -3.7939 -3.4720 -3.4720 -3.3037 -3.3037 0.2118 0.2118 0.2377 0.2377 0.3634 0.3634 0.4659 0.4659 0.7084 0.7084 0.8591 0.8591 1.0181 1.0181 1.0595 1.0595 1.9989 1.9989 2.1373 2.1373 3.9787 3.9787 4.1757 4.1757 4.2025 4.2025 4.3922 4.3922 6.4759 6.4759 6.5552 6.5552 12.0463 12.0463 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 0.4143-0.4659 ( 4742 PWs) bands (ev): -24.0718 -24.0718 -24.0535 -24.0535 -23.1583 -23.1583 -23.1331 -23.1331 -18.5234 -18.5234 -18.5041 -18.5041 -17.9681 -17.9681 -17.9413 -17.9413 -9.1313 -9.1313 -8.9937 -8.9937 -6.7674 -6.7674 -6.5595 -6.5595 -6.1137 -6.1137 -6.0328 -6.0328 -5.4967 -5.4967 -5.3352 -5.3352 -4.8988 -4.8988 -4.7812 -4.7812 -4.4025 -4.4025 -4.2924 -4.2924 -3.8819 -3.8819 -3.7592 -3.7592 -3.5309 -3.5309 -3.3809 -3.3809 0.1671 0.1671 0.2769 0.2769 0.3461 0.3461 0.4649 0.4649 0.7379 0.7379 0.8787 0.8787 1.0513 1.0513 1.0595 1.0595 1.9623 1.9623 2.1125 2.1125 4.0054 4.0054 4.1787 4.1787 4.1933 4.1933 4.3756 4.3756 6.4868 6.4868 6.5714 6.5714 12.2608 12.2609 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 0.4143-0.2726 ( 4730 PWs) bands (ev): -24.0786 -24.0786 -24.0419 -24.0419 -23.1651 -23.1651 -23.1375 -23.1375 -18.5118 -18.5118 -18.4979 -18.4979 -17.9775 -17.9775 -17.9303 -17.9303 -9.1906 -9.1906 -9.0158 -9.0158 -6.7754 -6.7754 -6.4415 -6.4415 -6.0695 -6.0695 -5.9838 -5.9838 -5.6068 -5.6068 -5.4171 -5.4171 -4.7909 -4.7909 -4.6936 -4.6936 -4.4841 -4.4841 -4.4074 -4.4074 -3.7741 -3.7741 -3.6656 -3.6656 -3.5753 -3.5753 -3.5028 -3.5028 0.1198 0.1198 0.2250 0.2250 0.4247 0.4247 0.5533 0.5533 0.7567 0.7567 0.8905 0.8905 0.9704 0.9704 1.0330 1.0330 1.9411 1.9411 2.0856 2.0856 4.0334 4.0334 4.1574 4.1574 4.2373 4.2373 4.3847 4.3847 6.4917 6.4917 6.6233 6.6233 12.0035 12.0035 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 3.1631 ev ! total energy = -339.90539957 Ry Harris-Foulkes estimate = -339.90539957 Ry estimated scf accuracy < 9.5E-09 Ry The total energy is the sum of the following terms: one-electron contribution = -164.57633985 Ry hartree contribution = 113.72560279 Ry xc contribution = -81.18748726 Ry ewald contribution = -207.86717525 Ry smearing contrib. (-TS) = 0.00000000 Ry convergence has been achieved in 15 iterations Writing output data file NO2.save init_run : 7.59s CPU 26.86s WALL ( 1 calls) electrons : 281.46s CPU 290.39s WALL ( 1 calls) Called by init_run: wfcinit : 5.01s CPU 8.70s WALL ( 1 calls) potinit : 0.47s CPU 2.80s WALL ( 1 calls) Called by electrons: c_bands : 252.53s CPU 258.48s WALL ( 15 calls) sum_band : 26.59s CPU 27.52s WALL ( 15 calls) v_of_rho : 0.29s CPU 1.55s WALL ( 16 calls) v_h : 0.01s CPU 0.02s WALL ( 16 calls) v_xc : 0.27s CPU 0.93s WALL ( 16 calls) newd : 1.53s CPU 1.99s WALL ( 16 calls) mix_rho : 0.47s CPU 1.57s WALL ( 15 calls) Called by c_bands: init_us_2 : 0.25s CPU 0.43s WALL ( 1209 calls) cegterg : 248.26s CPU 253.77s WALL ( 585 calls) Called by sum_band: sum_band:bec : 1.99s CPU 2.15s WALL ( 585 calls) addusdens : 0.63s CPU 0.71s WALL ( 15 calls) Called by *egterg: h_psi : 106.39s CPU 109.25s WALL ( 2102 calls) s_psi : 10.63s CPU 10.87s WALL ( 2102 calls) g_psi : 0.24s CPU 0.35s WALL ( 1478 calls) cdiaghg : 85.39s CPU 85.23s WALL ( 2063 calls) cegterg:over : 23.25s CPU 23.05s WALL ( 1478 calls) cegterg:upda : 4.95s CPU 5.35s WALL ( 1478 calls) cegterg:last : 2.52s CPU 2.66s WALL ( 585 calls) Called by h_psi: h_psi:vloc : 79.44s CPU 80.90s WALL ( 2102 calls) h_psi:vnl : 26.81s CPU 28.07s WALL ( 2102 calls) add_vuspsi : 8.51s CPU 9.26s WALL ( 2102 calls) General routines calbec : 24.87s CPU 25.14s WALL ( 2687 calls) fft : 0.94s CPU 2.28s WALL ( 480 calls) ffts : 0.04s CPU 0.07s WALL ( 124 calls) fftw : 89.25s CPU 90.10s WALL ( 610644 calls) interpolate : 0.24s CPU 0.28s WALL ( 124 calls) Parallel routines fft_scatter : 55.56s CPU 56.86s WALL ( 611248 calls) PWSCF : 4m59.10s CPU 6m10.87s WALL This run was terminated on: 19:53:29 22May2015 =------------------------------------------------------------------------------= JOB DONE. =------------------------------------------------------------------------------=