Program PWSCF v.5.3.0 (svn rev. 11974) starts on 31Jan2017 at 4:24:37 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 72 processors R & G space division: proc/nbgrp/npool/nimage = 72 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: 6* 6 procs) Parallelization info -------------------- sticks: dense smooth PW G-vecs: dense smooth PW Min 38 20 5 2652 1038 149 Max 39 21 6 2665 1059 162 Sum 2805 1507 425 191571 75693 11331 bravais-lattice index = 14 lattice parameter (alat) = 10.6127 a.u. unit-cell volume = 1918.1577 (a.u.)^3 number of atoms/cell = 20 number of atomic types = 2 number of electrons = 92.00 number of Kohn-Sham states= 110 kinetic-energy cutoff = 44.0000 Ry charge density cutoff = 327.0000 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)= 10.612653 celldm(2)= 1.000000 celldm(3)= 1.678836 celldm(4)= 0.000000 celldm(5)= 0.000000 celldm(6)= -0.293752 crystal axes: (cart. coord. in units of alat) a(1) = ( 1.000000 0.000000 0.000000 ) a(2) = ( -0.293752 0.955882 0.000000 ) a(3) = ( 0.000000 0.000000 1.678836 ) reciprocal axes: (cart. coord. in units 2 pi/alat) b(1) = ( 1.000000 0.307310 -0.000000 ) b(2) = ( 0.000000 1.046155 -0.000000 ) b(3) = ( 0.000000 0.000000 0.595651 ) PseudoPot. # 1 for C read from file: /users/gautes/Pseudo/C.rel-pbe-n-rrkjus_psl.1.0.0.UPF MD5 check sum: de79cff2a1a990998107dfc0a7a38bf3 Pseudo is Ultrasoft + core correction, Zval = 4.0 Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9656 Using radial grid of 1073 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 C 4.00 12.01070 C( 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 [0,0,1] cryst. s( 2) = ( -1 0 0 ) f =( 0.5000000 ) ( 0 -1 0 ) ( 0.5000000 ) ( 0 0 1 ) ( 0.5000000 ) cart. s( 2) = ( -1.0000000 0.0000000 0.0000000 ) f =( 0.3531240 ) ( 0.0000000 -1.0000000 0.0000000 ) ( 0.4779408 ) ( 0.0000000 0.0000000 1.0000000 ) ( 0.8394180 ) 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 [0,0,1] cryst. s( 4) = ( 1 0 0 ) f =( 0.5000000 ) ( 0 1 0 ) ( 0.5000000 ) ( 0 0 -1 ) ( 0.5000000 ) cart. s( 4) = ( 1.0000000 0.0000000 -0.0000000 ) f =( 0.3531240 ) ( 0.0000000 1.0000000 -0.0000000 ) ( 0.4779408 ) ( 0.0000000 0.0000000 -1.0000000 ) ( 0.8394180 ) 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 [0,0,1] -C2 -2 180 deg rotation - cart. axis [0,0,1] E i 3 inversion -i -3 inversion E s_h 4 inv. 180 deg rotation - cart. axis [0,0,1] -s_h -4 inv. 180 deg rotation - cart. axis [0,0,1] E Cartesian axes number of k points= 26 Fermi-Dirac smearing, width (Ry)= 0.0010 cart. coord. in units 2pi/alat k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0133333 k( 2) = ( 0.0000000 0.0000000 0.1985503), wk = 0.0266667 k( 3) = ( 0.0000000 0.2092309 -0.0000000), wk = 0.0266667 k( 4) = ( 0.0000000 0.2092309 0.1985503), wk = 0.0533333 k( 5) = ( 0.0000000 0.4184618 -0.0000000), wk = 0.0266667 k( 6) = ( 0.0000000 0.4184618 0.1985503), wk = 0.0533333 k( 7) = ( 0.2000000 0.0614620 -0.0000000), wk = 0.0266667 k( 8) = ( 0.2000000 0.0614620 0.1985503), wk = 0.0533333 k( 9) = ( 0.2000000 0.2706929 -0.0000000), wk = 0.0266667 k( 10) = ( 0.2000000 0.2706929 0.1985503), wk = 0.0533333 k( 11) = ( 0.2000000 0.4799239 -0.0000000), wk = 0.0266667 k( 12) = ( 0.2000000 0.4799239 0.1985503), wk = 0.0533333 k( 13) = ( 0.2000000 -0.3569998 0.0000000), wk = 0.0266667 k( 14) = ( 0.2000000 -0.3569998 0.1985503), wk = 0.0533333 k( 15) = ( 0.2000000 -0.1477689 -0.0000000), wk = 0.0266667 k( 16) = ( 0.2000000 -0.1477689 0.1985503), wk = 0.0533333 k( 17) = ( 0.4000000 0.1229240 -0.0000000), wk = 0.0266667 k( 18) = ( 0.4000000 0.1229240 0.1985503), wk = 0.0533333 k( 19) = ( 0.4000000 0.3321549 -0.0000000), wk = 0.0266667 k( 20) = ( 0.4000000 0.3321549 0.1985503), wk = 0.0533333 k( 21) = ( 0.4000000 0.5413859 -0.0000000), wk = 0.0266667 k( 22) = ( 0.4000000 0.5413859 0.1985503), wk = 0.0533333 k( 23) = ( 0.4000000 -0.2955378 -0.0000000), wk = 0.0266667 k( 24) = ( 0.4000000 -0.2955378 0.1985503), wk = 0.0533333 k( 25) = ( 0.4000000 -0.0863069 -0.0000000), wk = 0.0266667 k( 26) = ( 0.4000000 -0.0863069 0.1985503), wk = 0.0533333 cryst. coord. k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0133333 k( 2) = ( 0.0000000 0.0000000 0.3333333), wk = 0.0266667 k( 3) = ( 0.0000000 0.2000000 -0.0000000), wk = 0.0266667 k( 4) = ( 0.0000000 0.2000000 0.3333333), wk = 0.0533333 k( 5) = ( 0.0000000 0.4000000 -0.0000000), wk = 0.0266667 k( 6) = ( 0.0000000 0.4000000 0.3333333), wk = 0.0533333 k( 7) = ( 0.2000000 -0.0000000 -0.0000000), wk = 0.0266667 k( 8) = ( 0.2000000 -0.0000000 0.3333333), wk = 0.0533333 k( 9) = ( 0.2000000 0.2000000 0.0000000), wk = 0.0266667 k( 10) = ( 0.2000000 0.2000000 0.3333333), wk = 0.0533333 k( 11) = ( 0.2000000 0.4000000 0.0000000), wk = 0.0266667 k( 12) = ( 0.2000000 0.4000000 0.3333333), wk = 0.0533333 k( 13) = ( 0.2000000 -0.4000000 -0.0000000), wk = 0.0266667 k( 14) = ( 0.2000000 -0.4000000 0.3333333), wk = 0.0533333 k( 15) = ( 0.2000000 -0.2000000 -0.0000000), wk = 0.0266667 k( 16) = ( 0.2000000 -0.2000000 0.3333333), wk = 0.0533333 k( 17) = ( 0.4000000 -0.0000000 -0.0000000), wk = 0.0266667 k( 18) = ( 0.4000000 -0.0000000 0.3333333), wk = 0.0533333 k( 19) = ( 0.4000000 0.2000000 0.0000000), wk = 0.0266667 k( 20) = ( 0.4000000 0.2000000 0.3333333), wk = 0.0533333 k( 21) = ( 0.4000000 0.4000000 0.0000000), wk = 0.0266667 k( 22) = ( 0.4000000 0.4000000 0.3333333), wk = 0.0533333 k( 23) = ( 0.4000000 -0.4000000 -0.0000000), wk = 0.0266667 k( 24) = ( 0.4000000 -0.4000000 0.3333333), wk = 0.0533333 k( 25) = ( 0.4000000 -0.2000000 -0.0000000), wk = 0.0266667 k( 26) = ( 0.4000000 -0.2000000 0.3333333), wk = 0.0533333 Dense grid: 191571 G-vectors FFT dimensions: ( 64, 64, 108) Smooth grid: 75693 G-vectors FFT dimensions: ( 45, 45, 75) Largest allocated arrays est. size (Mb) dimensions Kohn-Sham Wavefunctions 0.47 Mb ( 280, 110) NL pseudopotentials 0.60 Mb ( 140, 280) Each V/rho on FFT grid 0.12 Mb ( 8192) Each G-vector array 0.02 Mb ( 2659) G-vector shells 0.01 Mb ( 1349) Largest temporary arrays est. size (Mb) dimensions Auxiliary wavefunctions 1.88 Mb ( 280, 440) Each subspace H/S matrix 0.08 Mb ( 73, 73) Each matrix 0.94 Mb ( 280, 2, 110) Arrays for rho mixing 1.00 Mb ( 8192, 8) Check: negative/imaginary core charge= -0.000009 0.000000 Initial potential from superposition of free atoms starting charge 91.99958, renormalised to 92.00000 Starting wfc are 160 randomized atomic wfcs total cpu time spent up to now is 6.9 secs per-process dynamical memory: 33.6 Mb Self-consistent Calculation iteration # 1 ecut= 44.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.00E-02, avg # of iterations = 2.0 total cpu time spent up to now is 19.2 secs total energy = -343.30391475 Ry Harris-Foulkes estimate = -344.73446308 Ry estimated scf accuracy < 2.27415733 Ry iteration # 2 ecut= 44.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.47E-03, avg # of iterations = 3.0 total cpu time spent up to now is 32.1 secs total energy = -343.31115945 Ry Harris-Foulkes estimate = -344.33937343 Ry estimated scf accuracy < 1.99644468 Ry iteration # 3 ecut= 44.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.17E-03, avg # of iterations = 3.0 total cpu time spent up to now is 43.5 secs total energy = -343.81175382 Ry Harris-Foulkes estimate = -344.03383738 Ry estimated scf accuracy < 0.59577385 Ry iteration # 4 ecut= 44.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 6.48E-04, avg # of iterations = 2.2 total cpu time spent up to now is 53.5 secs total energy = -343.90830498 Ry Harris-Foulkes estimate = -343.91357450 Ry estimated scf accuracy < 0.01020223 Ry iteration # 5 ecut= 44.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.11E-05, avg # of iterations = 3.7 total cpu time spent up to now is 67.9 secs total energy = -343.91120022 Ry Harris-Foulkes estimate = -343.91194644 Ry estimated scf accuracy < 0.00143528 Ry iteration # 6 ecut= 44.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.56E-06, avg # of iterations = 3.9 total cpu time spent up to now is 81.8 secs total energy = -343.91155418 Ry Harris-Foulkes estimate = -343.91165705 Ry estimated scf accuracy < 0.00020748 Ry iteration # 7 ecut= 44.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.26E-07, avg # of iterations = 2.0 total cpu time spent up to now is 92.9 secs total energy = -343.91159822 Ry Harris-Foulkes estimate = -343.91159946 Ry estimated scf accuracy < 0.00000406 Ry iteration # 8 ecut= 44.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 4.42E-09, avg # of iterations = 3.0 total cpu time spent up to now is 106.3 secs total energy = -343.91159947 Ry Harris-Foulkes estimate = -343.91159968 Ry estimated scf accuracy < 0.00000059 Ry iteration # 9 ecut= 44.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 6.46E-10, avg # of iterations = 2.0 total cpu time spent up to now is 117.2 secs total energy = -343.91159957 Ry Harris-Foulkes estimate = -343.91159957 Ry estimated scf accuracy < 0.00000002 Ry iteration # 10 ecut= 44.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.51E-11, avg # of iterations = 3.0 total cpu time spent up to now is 130.6 secs End of self-consistent calculation k = 0.0000 0.0000 0.0000 ( 9427 PWs) bands (ev): -21.4904 -21.4904 -21.4811 -21.4811 -19.2376 -19.2376 -19.2338 -19.2338 -17.1285 -17.1285 -17.0306 -17.0306 -16.8078 -16.8078 -16.7043 -16.7043 -16.0891 -16.0891 -16.0733 -16.0733 -13.0400 -13.0400 -13.0198 -13.0198 -12.7006 -12.7006 -12.6789 -12.6789 -8.9346 -8.9346 -8.9136 -8.9136 -8.7176 -8.7176 -8.7076 -8.7076 -8.3150 -8.3150 -8.2588 -8.2588 -6.2482 -6.2482 -6.0863 -6.0863 -4.0832 -4.0832 -3.7196 -3.7196 -3.7148 -3.7148 -3.4299 -3.4299 -3.4046 -3.4046 -3.1295 -3.1295 -3.0007 -3.0007 -2.8327 -2.8327 -2.7833 -2.7833 -2.7496 -2.7496 -2.4829 -2.4829 -2.4747 -2.4747 -2.4508 -2.4508 -2.3534 -2.3534 -2.3461 -2.3461 -2.3042 -2.3042 -2.0930 -2.0930 -1.8828 -1.8828 -1.7082 -1.7082 -1.4872 -1.4872 -1.4780 -1.4780 -1.2307 -1.2307 0.5805 0.5805 0.6422 0.6422 2.3275 2.3275 2.5300 2.5300 2.7732 2.7732 2.7888 2.7888 5.2640 5.2640 5.5288 5.5288 5.6003 5.6003 5.6110 5.6110 6.0128 6.0128 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 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.0000 0.1986 ( 9452 PWs) bands (ev): -21.4881 -21.4881 -21.4834 -21.4834 -19.2366 -19.2366 -19.2348 -19.2348 -17.1081 -17.1081 -17.0606 -17.0606 -16.7771 -16.7771 -16.7268 -16.7268 -16.0844 -16.0844 -16.0765 -16.0765 -13.0350 -13.0350 -13.0249 -13.0249 -12.6954 -12.6954 -12.6846 -12.6846 -8.9293 -8.9293 -8.9188 -8.9188 -8.7133 -8.7133 -8.7083 -8.7083 -8.3015 -8.3015 -8.2733 -8.2733 -6.2162 -6.2162 -6.1359 -6.1359 -4.0055 -4.0055 -3.8231 -3.8231 -3.6560 -3.6560 -3.5177 -3.5177 -3.2838 -3.2838 -3.1050 -3.1050 -2.9338 -2.9338 -2.8157 -2.8157 -2.8059 -2.8059 -2.7687 -2.7687 -2.7192 -2.7192 -2.6266 -2.6266 -2.4391 -2.4391 -2.3821 -2.3821 -2.1903 -2.1903 -2.1848 -2.1848 -2.0231 -2.0231 -1.9224 -1.9224 -1.6292 -1.6292 -1.5073 -1.5073 -1.4549 -1.4549 -1.3394 -1.3394 0.5948 0.5948 0.6256 0.6256 2.3776 2.3776 2.4787 2.4787 2.7877 2.7877 2.7941 2.7941 5.3086 5.3086 5.4624 5.4624 5.5289 5.5289 5.5563 5.5563 6.1389 6.1390 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 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.2092-0.0000 ( 9437 PWs) bands (ev): -21.4865 -21.4865 -21.4790 -21.4790 -19.2404 -19.2404 -19.2375 -19.2375 -17.1224 -17.1224 -17.0444 -17.0444 -16.8010 -16.8010 -16.7164 -16.7164 -16.0897 -16.0897 -16.0768 -16.0768 -13.0292 -13.0292 -13.0131 -13.0131 -12.6965 -12.6965 -12.6789 -12.6789 -8.9350 -8.9350 -8.9185 -8.9185 -8.7091 -8.7091 -8.7018 -8.7018 -8.2924 -8.2924 -8.2478 -8.2478 -6.2694 -6.2694 -6.1370 -6.1370 -4.0378 -4.0378 -3.7480 -3.7480 -3.6709 -3.6709 -3.4316 -3.4316 -3.3437 -3.3437 -3.1370 -3.1370 -2.9715 -2.9715 -2.8758 -2.8758 -2.7547 -2.7547 -2.7155 -2.7155 -2.6060 -2.6060 -2.5611 -2.5611 -2.5148 -2.5148 -2.3107 -2.3107 -2.2569 -2.2569 -2.2175 -2.2175 -2.1500 -2.1500 -1.9100 -1.9100 -1.6502 -1.6502 -1.4973 -1.4973 -1.4779 -1.4779 -1.2498 -1.2498 0.5642 0.5642 0.6266 0.6266 2.2984 2.2984 2.4616 2.4616 2.7638 2.7638 2.7672 2.7672 5.3131 5.3131 5.4421 5.4421 5.5031 5.5031 5.5933 5.5933 6.0544 6.0544 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 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.2092 0.1986 ( 9446 PWs) bands (ev): -21.4846 -21.4846 -21.4809 -21.4809 -19.2397 -19.2397 -19.2382 -19.2382 -17.1058 -17.1058 -17.0676 -17.0676 -16.7764 -16.7764 -16.7349 -16.7349 -16.0862 -16.0862 -16.0797 -16.0797 -13.0252 -13.0252 -13.0172 -13.0172 -12.6921 -12.6921 -12.6833 -12.6833 -8.9309 -8.9309 -8.9227 -8.9227 -8.7072 -8.7072 -8.7029 -8.7029 -8.2811 -8.2811 -8.2588 -8.2588 -6.2405 -6.2405 -6.1743 -6.1743 -3.9699 -3.9699 -3.8253 -3.8253 -3.6198 -3.6198 -3.5060 -3.5060 -3.2984 -3.2984 -3.1422 -3.1422 -2.9469 -2.9469 -2.8779 -2.8779 -2.7456 -2.7456 -2.7288 -2.7288 -2.6943 -2.6943 -2.5607 -2.5607 -2.4759 -2.4759 -2.3747 -2.3747 -2.2586 -2.2586 -2.1665 -2.1665 -2.0525 -2.0525 -1.9476 -1.9476 -1.5842 -1.5842 -1.5095 -1.5095 -1.4596 -1.4596 -1.3422 -1.3422 0.5795 0.5795 0.6107 0.6107 2.3380 2.3380 2.4198 2.4198 2.7664 2.7664 2.7747 2.7747 5.3476 5.3476 5.4268 5.4268 5.4916 5.4916 5.5312 5.5312 6.1217 6.1222 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 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.4185-0.0000 ( 9476 PWs) bands (ev): -21.4793 -21.4793 -21.4765 -21.4765 -19.2448 -19.2448 -19.2437 -19.2437 -17.1038 -17.1038 -17.0747 -17.0747 -16.7797 -16.7797 -16.7469 -16.7469 -16.0889 -16.0889 -16.0839 -16.0839 -13.0106 -13.0106 -13.0046 -13.0046 -12.6873 -12.6873 -12.6805 -12.6805 -8.9342 -8.9342 -8.9282 -8.9282 -8.6948 -8.6948 -8.6925 -8.6925 -8.2507 -8.2507 -8.2342 -8.2342 -6.2865 -6.2865 -6.2352 -6.2352 -3.9435 -3.9435 -3.8456 -3.8456 -3.5265 -3.5265 -3.4072 -3.4072 -3.1802 -3.1802 -3.1439 -3.1439 -2.9421 -2.9421 -2.9395 -2.9395 -2.8987 -2.8987 -2.7964 -2.7964 -2.6588 -2.6588 -2.5939 -2.5939 -2.5292 -2.5292 -2.3701 -2.3701 -2.2291 -2.2291 -2.1823 -2.1823 -2.0358 -2.0358 -1.9331 -1.9331 -1.5207 -1.5207 -1.5015 -1.5015 -1.4921 -1.4921 -1.3436 -1.3436 0.5629 0.5629 0.5937 0.5937 2.2650 2.2650 2.3264 2.3264 2.7401 2.7401 2.7462 2.7462 5.3171 5.3171 5.3182 5.3182 5.4577 5.4577 5.5371 5.5371 6.1375 6.1377 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 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.4185 0.1986 ( 9462 PWs) bands (ev): -21.4786 -21.4786 -21.4772 -21.4772 -19.2445 -19.2445 -19.2440 -19.2440 -17.0975 -17.0975 -17.0830 -17.0830 -16.7700 -16.7700 -16.7537 -16.7537 -16.0882 -16.0882 -16.0856 -16.0856 -13.0091 -13.0091 -13.0061 -13.0061 -12.6853 -12.6853 -12.6819 -12.6819 -8.9326 -8.9326 -8.9297 -8.9297 -8.6966 -8.6966 -8.6947 -8.6947 -8.2452 -8.2452 -8.2370 -8.2370 -6.2707 -6.2707 -6.2447 -6.2447 -3.9187 -3.9187 -3.8730 -3.8730 -3.4973 -3.4973 -3.4396 -3.4396 -3.2466 -3.2466 -3.1868 -3.1868 -3.0100 -3.0100 -2.9679 -2.9679 -2.7926 -2.7926 -2.7586 -2.7586 -2.6058 -2.6058 -2.5388 -2.5388 -2.4462 -2.4462 -2.3532 -2.3532 -2.3155 -2.3155 -2.2197 -2.2197 -2.0169 -2.0169 -1.9608 -1.9608 -1.5063 -1.5063 -1.5033 -1.5033 -1.4714 -1.4714 -1.3885 -1.3885 0.5707 0.5707 0.5862 0.5862 2.2765 2.2765 2.3073 2.3073 2.7385 2.7385 2.7447 2.7447 5.3210 5.3210 5.3230 5.3230 5.5081 5.5081 5.5544 5.5544 6.1131 6.1149 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 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.0000 0.0000 0.0000 0.0000 k = 0.2000 0.0615-0.0000 ( 9437 PWs) bands (ev): -21.4865 -21.4865 -21.4790 -21.4790 -19.2404 -19.2404 -19.2375 -19.2375 -17.1224 -17.1224 -17.0444 -17.0444 -16.8010 -16.8010 -16.7164 -16.7164 -16.0897 -16.0897 -16.0768 -16.0768 -13.0292 -13.0292 -13.0131 -13.0131 -12.6965 -12.6965 -12.6789 -12.6789 -8.9350 -8.9350 -8.9185 -8.9185 -8.7091 -8.7091 -8.7018 -8.7018 -8.2924 -8.2924 -8.2478 -8.2478 -6.2694 -6.2694 -6.1370 -6.1370 -4.0378 -4.0378 -3.7480 -3.7480 -3.6709 -3.6709 -3.4316 -3.4316 -3.3437 -3.3437 -3.1370 -3.1370 -2.9715 -2.9715 -2.8758 -2.8758 -2.7547 -2.7547 -2.7155 -2.7155 -2.6060 -2.6060 -2.5611 -2.5611 -2.5148 -2.5148 -2.3107 -2.3107 -2.2569 -2.2569 -2.2175 -2.2175 -2.1500 -2.1500 -1.9100 -1.9100 -1.6502 -1.6502 -1.4973 -1.4973 -1.4779 -1.4779 -1.2498 -1.2498 0.5642 0.5642 0.6266 0.6266 2.2984 2.2984 2.4616 2.4616 2.7638 2.7638 2.7672 2.7672 5.3131 5.3131 5.4421 5.4421 5.5031 5.5031 5.5933 5.5933 6.0544 6.0545 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 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.0000 0.0000 0.0000 0.0000 k = 0.2000 0.0615 0.1986 ( 9446 PWs) bands (ev): -21.4846 -21.4846 -21.4809 -21.4809 -19.2397 -19.2397 -19.2382 -19.2382 -17.1058 -17.1058 -17.0676 -17.0676 -16.7764 -16.7764 -16.7349 -16.7349 -16.0862 -16.0862 -16.0797 -16.0797 -13.0252 -13.0252 -13.0172 -13.0172 -12.6921 -12.6921 -12.6833 -12.6833 -8.9309 -8.9309 -8.9227 -8.9227 -8.7072 -8.7072 -8.7029 -8.7029 -8.2811 -8.2811 -8.2588 -8.2588 -6.2405 -6.2405 -6.1743 -6.1743 -3.9699 -3.9699 -3.8253 -3.8253 -3.6198 -3.6198 -3.5060 -3.5060 -3.2984 -3.2984 -3.1422 -3.1422 -2.9469 -2.9469 -2.8779 -2.8779 -2.7456 -2.7456 -2.7288 -2.7288 -2.6943 -2.6943 -2.5607 -2.5607 -2.4759 -2.4759 -2.3747 -2.3747 -2.2586 -2.2586 -2.1665 -2.1665 -2.0525 -2.0525 -1.9476 -1.9476 -1.5842 -1.5842 -1.5095 -1.5095 -1.4596 -1.4596 -1.3422 -1.3422 0.5795 0.5795 0.6107 0.6107 2.3380 2.3380 2.4198 2.4198 2.7664 2.7664 2.7747 2.7747 5.3476 5.3476 5.4268 5.4268 5.4916 5.4916 5.5312 5.5312 6.1216 6.1221 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 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.0000 0.0000 0.0000 0.0000 k = 0.2000 0.2707-0.0000 ( 9425 PWs) bands (ev): -21.4823 -21.4823 -21.4767 -21.4767 -19.2431 -19.2431 -19.2424 -19.2424 -17.1065 -17.1065 -17.0693 -17.0693 -16.7769 -16.7769 -16.7434 -16.7434 -16.0874 -16.0874 -16.0845 -16.0845 -13.0152 -13.0152 -13.0096 -13.0096 -12.6972 -12.6972 -12.6726 -12.6726 -8.9327 -8.9327 -8.9289 -8.9289 -8.7061 -8.7061 -8.6947 -8.6947 -8.2679 -8.2679 -8.2254 -8.2254 -6.2818 -6.2818 -6.1843 -6.1843 -4.1007 -4.1007 -3.6568 -3.6568 -3.5604 -3.5604 -3.5094 -3.5094 -3.3962 -3.3962 -3.1838 -3.1838 -2.9120 -2.9120 -2.8602 -2.8602 -2.7160 -2.7160 -2.6359 -2.6359 -2.5066 -2.5066 -2.4667 -2.4667 -2.4471 -2.4471 -2.4300 -2.4300 -2.3328 -2.3328 -2.3169 -2.3169 -2.1595 -2.1595 -2.0289 -2.0289 -1.6742 -1.6742 -1.4972 -1.4972 -1.4722 -1.4722 -1.2004 -1.2004 0.5329 0.5329 0.5841 0.5841 2.2973 2.2973 2.3714 2.3714 2.7275 2.7275 2.7556 2.7556 5.3722 5.3722 5.4164 5.4164 5.4444 5.4444 5.5591 5.5591 6.1246 6.1247 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 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.0000 0.0000 0.0000 0.0000 k = 0.2000 0.2707 0.1986 ( 9440 PWs) bands (ev): -21.4809 -21.4809 -21.4781 -21.4781 -19.2429 -19.2429 -19.2426 -19.2426 -17.0972 -17.0972 -17.0786 -17.0786 -16.7691 -16.7691 -16.7523 -16.7523 -16.0860 -16.0860 -16.0846 -16.0846 -13.0139 -13.0139 -13.0111 -13.0111 -12.6913 -12.6913 -12.6790 -12.6790 -8.9317 -8.9317 -8.9299 -8.9299 -8.7008 -8.7008 -8.6952 -8.6952 -8.2588 -8.2588 -8.2375 -8.2375 -6.2626 -6.2626 -6.2140 -6.2140 -4.0108 -4.0108 -3.7989 -3.7989 -3.5498 -3.5498 -3.5281 -3.5281 -3.2657 -3.2657 -3.1273 -3.1273 -2.9566 -2.9566 -2.9501 -2.9501 -2.6691 -2.6691 -2.6410 -2.6410 -2.5904 -2.5904 -2.5377 -2.5377 -2.5069 -2.5069 -2.4736 -2.4736 -2.2407 -2.2407 -2.2352 -2.2352 -2.0873 -2.0873 -2.0336 -2.0336 -1.5641 -1.5641 -1.4929 -1.4929 -1.4783 -1.4783 -1.3228 -1.3228 0.5463 0.5463 0.5719 0.5719 2.3133 2.3133 2.3509 2.3509 2.7445 2.7445 2.7574 2.7574 5.3356 5.3356 5.3757 5.3757 5.4640 5.4640 5.5251 5.5251 6.1679 6.1680 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 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.0000 0.0000 0.0000 0.0000 k = 0.2000 0.4799-0.0000 ( 9460 PWs) bands (ev): -21.4760 -21.4760 -21.4745 -21.4745 -19.2473 -19.2473 -19.2455 -19.2455 -17.1032 -17.1032 -17.0854 -17.0854 -16.7790 -16.7790 -16.7496 -16.7496 -16.0982 -16.0982 -16.0800 -16.0800 -13.0010 -13.0010 -12.9943 -12.9943 -12.6940 -12.6940 -12.6718 -12.6718 -8.9369 -8.9369 -8.9275 -8.9275 -8.6951 -8.6951 -8.6843 -8.6843 -8.2407 -8.2407 -8.2208 -8.2208 -6.3022 -6.3022 -6.2721 -6.2721 -4.0359 -4.0359 -3.7021 -3.7021 -3.5127 -3.5127 -3.4437 -3.4437 -3.3255 -3.3255 -3.1753 -3.1753 -2.9887 -2.9887 -2.9031 -2.9031 -2.7681 -2.7681 -2.6714 -2.6714 -2.6023 -2.6023 -2.5496 -2.5496 -2.4610 -2.4610 -2.3838 -2.3838 -2.3012 -2.3012 -2.2592 -2.2592 -2.0094 -2.0094 -1.9478 -1.9478 -1.6369 -1.6369 -1.5224 -1.5224 -1.5119 -1.5119 -1.2376 -1.2376 0.5920 0.5920 0.5949 0.5949 2.2377 2.2377 2.2782 2.2782 2.6820 2.6820 2.7278 2.7278 5.2361 5.2361 5.3342 5.3342 5.5017 5.5017 5.5496 5.5496 6.0888 6.2145 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 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.0000 0.0000 0.0000 0.0000 k = 0.2000 0.4799 0.1986 ( 9454 PWs) bands (ev): -21.4756 -21.4756 -21.4749 -21.4749 -19.2469 -19.2469 -19.2460 -19.2460 -17.0988 -17.0988 -17.0899 -17.0899 -16.7719 -16.7719 -16.7571 -16.7571 -16.0934 -16.0934 -16.0843 -16.0843 -12.9994 -12.9994 -12.9960 -12.9960 -12.6885 -12.6885 -12.6774 -12.6774 -8.9346 -8.9346 -8.9299 -8.9299 -8.6917 -8.6917 -8.6856 -8.6856 -8.2369 -8.2369 -8.2266 -8.2266 -6.2949 -6.2949 -6.2795 -6.2795 -3.9600 -3.9600 -3.7919 -3.7919 -3.5389 -3.5389 -3.4745 -3.4745 -3.2497 -3.2497 -3.1226 -3.1226 -3.0535 -3.0535 -2.9624 -2.9624 -2.7630 -2.7630 -2.6985 -2.6985 -2.5664 -2.5664 -2.5184 -2.5184 -2.4448 -2.4448 -2.3921 -2.3921 -2.3112 -2.3112 -2.2451 -2.2451 -1.9913 -1.9913 -1.9538 -1.9538 -1.5585 -1.5585 -1.5186 -1.5186 -1.4993 -1.4993 -1.3337 -1.3337 0.5922 0.5922 0.5936 0.5936 2.2459 2.2459 2.2655 2.2655 2.6973 2.6973 2.7204 2.7204 5.2453 5.2453 5.2941 5.2941 5.5067 5.5067 5.5470 5.5470 6.1253 6.1253 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 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.0000 0.0000 0.0000 0.0000 k = 0.2000-0.3570 0.0000 ( 9465 PWs) bands (ev): -21.4774 -21.4774 -21.4743 -21.4743 -19.2466 -19.2466 -19.2431 -19.2431 -17.1259 -17.1259 -17.0618 -17.0618 -16.8067 -16.8067 -16.7238 -16.7238 -16.1016 -16.1016 -16.0753 -16.0753 -13.0051 -13.0051 -12.9887 -12.9887 -12.6903 -12.6903 -12.6791 -12.6791 -8.9382 -8.9382 -8.9196 -8.9196 -8.6920 -8.6920 -8.6842 -8.6842 -8.2478 -8.2478 -8.2421 -8.2421 -6.3181 -6.3181 -6.2628 -6.2628 -3.9231 -3.9231 -3.7661 -3.7661 -3.6081 -3.6081 -3.3733 -3.3733 -3.2329 -3.2329 -3.1391 -3.1391 -3.1198 -3.1198 -2.8714 -2.8714 -2.8132 -2.8132 -2.7926 -2.7926 -2.6581 -2.6581 -2.6417 -2.6417 -2.5234 -2.5234 -2.2640 -2.2640 -2.2554 -2.2554 -2.1308 -2.1308 -2.0431 -2.0431 -1.8018 -1.8018 -1.5624 -1.5624 -1.5261 -1.5261 -1.4752 -1.4752 -1.3749 -1.3749 0.6153 0.6153 0.6759 0.6759 2.1889 2.1889 2.3331 2.3331 2.6757 2.6757 2.7325 2.7325 5.2333 5.2333 5.3032 5.3032 5.4128 5.4128 5.6202 5.6202 6.0530 6.0530 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 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.0000 0.0000 0.0000 0.0000 k = 0.2000-0.3570 0.1986 ( 9452 PWs) bands (ev): -21.4766 -21.4766 -21.4751 -21.4751 -19.2457 -19.2457 -19.2440 -19.2440 -17.1128 -17.1128 -17.0815 -17.0815 -16.7822 -16.7822 -16.7414 -16.7414 -16.0953 -16.0953 -16.0821 -16.0821 -13.0010 -13.0010 -12.9928 -12.9928 -12.6872 -12.6872 -12.6816 -12.6816 -8.9335 -8.9335 -8.9242 -8.9242 -8.6922 -8.6922 -8.6878 -8.6878 -8.2458 -8.2458 -8.2422 -8.2422 -6.3003 -6.3003 -6.2726 -6.2726 -3.8840 -3.8840 -3.7930 -3.7930 -3.5987 -3.5987 -3.4847 -3.4847 -3.2331 -3.2331 -3.1741 -3.1741 -3.0886 -3.0886 -2.9570 -2.9570 -2.7984 -2.7984 -2.7384 -2.7384 -2.5495 -2.5495 -2.5310 -2.5310 -2.4760 -2.4760 -2.3448 -2.3448 -2.2759 -2.2759 -2.2286 -2.2286 -1.9442 -1.9442 -1.8407 -1.8407 -1.5803 -1.5803 -1.5448 -1.5448 -1.4405 -1.4405 -1.3929 -1.3929 0.6291 0.6291 0.6593 0.6593 2.2248 2.2248 2.2964 2.2964 2.6850 2.6850 2.7136 2.7136 5.2571 5.2571 5.2960 5.2960 5.4778 5.4778 5.5897 5.5897 6.0878 6.0879 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 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.0000 0.0000 0.0000 0.0000 k = 0.2000-0.1478-0.0000 ( 9426 PWs) bands (ev): -21.4838 -21.4838 -21.4772 -21.4772 -19.2422 -19.2422 -19.2382 -19.2382 -17.1308 -17.1308 -17.0436 -17.0436 -16.8139 -16.8139 -16.7094 -16.7094 -16.0969 -16.0969 -16.0729 -16.0729 -13.0213 -13.0213 -13.0012 -13.0012 -12.6898 -12.6898 -12.6858 -12.6858 -8.9366 -8.9366 -8.9147 -8.9147 -8.6984 -8.6984 -8.6974 -8.6974 -8.2829 -8.2829 -8.2552 -8.2552 -6.2989 -6.2989 -6.1786 -6.1786 -3.8600 -3.8600 -3.8257 -3.8257 -3.7408 -3.7408 -3.4033 -3.4033 -3.2151 -3.2151 -3.1482 -3.1482 -3.0533 -3.0533 -2.8636 -2.8636 -2.8098 -2.8098 -2.7891 -2.7891 -2.7173 -2.7173 -2.6241 -2.6241 -2.5223 -2.5223 -2.2383 -2.2383 -2.2041 -2.2041 -2.1559 -2.1559 -2.0820 -2.0820 -1.8002 -1.8002 -1.5634 -1.5634 -1.5154 -1.5154 -1.5053 -1.5053 -1.3427 -1.3427 0.6089 0.6089 0.6799 0.6799 2.2416 2.2416 2.4363 2.4363 2.7235 2.7235 2.7553 2.7553 5.3246 5.3246 5.3752 5.3752 5.3888 5.3888 5.6200 5.6200 6.0319 6.0319 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 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.0000 0.0000 0.0000 0.0000 k = 0.2000-0.1478 0.1986 ( 9475 PWs) bands (ev): -21.4821 -21.4821 -21.4788 -21.4788 -19.2412 -19.2412 -19.2392 -19.2392 -17.1136 -17.1136 -17.0715 -17.0715 -16.7816 -16.7816 -16.7308 -16.7308 -16.0911 -16.0911 -16.0791 -16.0791 -13.0163 -13.0163 -13.0062 -13.0062 -12.6885 -12.6885 -12.6866 -12.6866 -8.9311 -8.9311 -8.9202 -8.9202 -8.7006 -8.7006 -8.6996 -8.6996 -8.2743 -8.2743 -8.2606 -8.2606 -6.2678 -6.2678 -6.2071 -6.2071 -3.8396 -3.8396 -3.8253 -3.8253 -3.6808 -3.6808 -3.5251 -3.5251 -3.2768 -3.2768 -3.2324 -3.2324 -2.9740 -2.9740 -2.8947 -2.8947 -2.7619 -2.7619 -2.7428 -2.7428 -2.6719 -2.6719 -2.5279 -2.5279 -2.4481 -2.4481 -2.3238 -2.3238 -2.3124 -2.3124 -2.1972 -2.1972 -1.9551 -1.9551 -1.8435 -1.8435 -1.5743 -1.5743 -1.5582 -1.5582 -1.4445 -1.4445 -1.3727 -1.3727 0.6252 0.6252 0.6606 0.6606 2.2913 2.2913 2.3884 2.3884 2.7258 2.7258 2.7436 2.7436 5.3910 5.3910 5.3987 5.3987 5.4019 5.4019 5.5530 5.5530 6.0875 6.0876 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 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.0000 0.0000 0.0000 0.0000 k = 0.4000 0.1229-0.0000 ( 9476 PWs) bands (ev): -21.4793 -21.4793 -21.4765 -21.4765 -19.2448 -19.2448 -19.2437 -19.2437 -17.1038 -17.1038 -17.0747 -17.0747 -16.7797 -16.7797 -16.7469 -16.7469 -16.0889 -16.0889 -16.0839 -16.0839 -13.0106 -13.0106 -13.0046 -13.0046 -12.6873 -12.6873 -12.6805 -12.6805 -8.9342 -8.9342 -8.9282 -8.9282 -8.6948 -8.6948 -8.6925 -8.6925 -8.2507 -8.2507 -8.2342 -8.2342 -6.2865 -6.2865 -6.2352 -6.2352 -3.9435 -3.9435 -3.8456 -3.8456 -3.5265 -3.5265 -3.4072 -3.4072 -3.1802 -3.1802 -3.1439 -3.1439 -2.9421 -2.9421 -2.9395 -2.9395 -2.8987 -2.8987 -2.7964 -2.7964 -2.6588 -2.6588 -2.5939 -2.5939 -2.5292 -2.5292 -2.3701 -2.3701 -2.2291 -2.2291 -2.1823 -2.1823 -2.0358 -2.0358 -1.9331 -1.9331 -1.5207 -1.5207 -1.5015 -1.5015 -1.4921 -1.4921 -1.3436 -1.3436 0.5629 0.5629 0.5937 0.5937 2.2650 2.2650 2.3264 2.3264 2.7401 2.7401 2.7462 2.7462 5.3171 5.3171 5.3182 5.3182 5.4577 5.4577 5.5371 5.5371 6.1376 6.1380 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 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.0000 0.0000 0.0000 0.0000 k = 0.4000 0.1229 0.1986 ( 9462 PWs) bands (ev): -21.4786 -21.4786 -21.4772 -21.4772 -19.2445 -19.2445 -19.2440 -19.2440 -17.0975 -17.0975 -17.0830 -17.0830 -16.7700 -16.7700 -16.7537 -16.7537 -16.0882 -16.0882 -16.0856 -16.0856 -13.0091 -13.0091 -13.0061 -13.0061 -12.6853 -12.6853 -12.6819 -12.6819 -8.9326 -8.9326 -8.9297 -8.9297 -8.6966 -8.6966 -8.6947 -8.6947 -8.2452 -8.2452 -8.2370 -8.2370 -6.2707 -6.2707 -6.2447 -6.2447 -3.9187 -3.9187 -3.8730 -3.8730 -3.4973 -3.4973 -3.4396 -3.4396 -3.2466 -3.2466 -3.1868 -3.1868 -3.0100 -3.0100 -2.9679 -2.9679 -2.7926 -2.7926 -2.7586 -2.7586 -2.6058 -2.6058 -2.5388 -2.5388 -2.4462 -2.4462 -2.3532 -2.3532 -2.3155 -2.3155 -2.2197 -2.2197 -2.0169 -2.0169 -1.9608 -1.9608 -1.5063 -1.5063 -1.5033 -1.5033 -1.4714 -1.4714 -1.3885 -1.3885 0.5707 0.5707 0.5862 0.5862 2.2765 2.2765 2.3073 2.3073 2.7385 2.7385 2.7447 2.7447 5.3210 5.3210 5.3230 5.3230 5.5081 5.5081 5.5544 5.5544 6.1134 6.1153 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 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.0000 0.0000 0.0000 0.0000 k = 0.4000 0.3322-0.0000 ( 9460 PWs) bands (ev): -21.4760 -21.4760 -21.4745 -21.4745 -19.2473 -19.2473 -19.2455 -19.2455 -17.1032 -17.1032 -17.0854 -17.0854 -16.7790 -16.7790 -16.7496 -16.7496 -16.0982 -16.0982 -16.0800 -16.0800 -13.0010 -13.0010 -12.9943 -12.9943 -12.6940 -12.6940 -12.6718 -12.6718 -8.9369 -8.9369 -8.9275 -8.9275 -8.6951 -8.6951 -8.6843 -8.6843 -8.2407 -8.2407 -8.2208 -8.2208 -6.3022 -6.3022 -6.2721 -6.2721 -4.0359 -4.0359 -3.7021 -3.7021 -3.5127 -3.5127 -3.4437 -3.4437 -3.3255 -3.3255 -3.1753 -3.1753 -2.9887 -2.9887 -2.9031 -2.9031 -2.7681 -2.7681 -2.6714 -2.6714 -2.6023 -2.6023 -2.5496 -2.5496 -2.4610 -2.4610 -2.3838 -2.3838 -2.3012 -2.3012 -2.2592 -2.2592 -2.0094 -2.0094 -1.9478 -1.9478 -1.6369 -1.6369 -1.5224 -1.5224 -1.5119 -1.5119 -1.2376 -1.2376 0.5920 0.5920 0.5949 0.5949 2.2377 2.2377 2.2782 2.2782 2.6820 2.6820 2.7278 2.7278 5.2361 5.2361 5.3342 5.3342 5.5017 5.5017 5.5496 5.5496 6.0888 6.0888 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 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.0000 0.0000 0.0000 0.0000 k = 0.4000 0.3322 0.1986 ( 9454 PWs) bands (ev): -21.4756 -21.4756 -21.4749 -21.4749 -19.2469 -19.2469 -19.2460 -19.2460 -17.0988 -17.0988 -17.0899 -17.0899 -16.7719 -16.7719 -16.7571 -16.7571 -16.0934 -16.0934 -16.0843 -16.0843 -12.9994 -12.9994 -12.9960 -12.9960 -12.6885 -12.6885 -12.6774 -12.6774 -8.9346 -8.9346 -8.9299 -8.9299 -8.6917 -8.6917 -8.6856 -8.6856 -8.2369 -8.2369 -8.2266 -8.2266 -6.2949 -6.2949 -6.2795 -6.2795 -3.9600 -3.9600 -3.7919 -3.7919 -3.5389 -3.5389 -3.4745 -3.4745 -3.2497 -3.2497 -3.1226 -3.1226 -3.0535 -3.0535 -2.9624 -2.9624 -2.7630 -2.7630 -2.6985 -2.6985 -2.5664 -2.5664 -2.5184 -2.5184 -2.4448 -2.4448 -2.3921 -2.3921 -2.3112 -2.3112 -2.2451 -2.2451 -1.9913 -1.9913 -1.9538 -1.9538 -1.5585 -1.5585 -1.5186 -1.5186 -1.4993 -1.4993 -1.3337 -1.3337 0.5922 0.5922 0.5936 0.5936 2.2459 2.2459 2.2655 2.2655 2.6973 2.6973 2.7204 2.7204 5.2453 5.2453 5.2941 5.2941 5.5067 5.5067 5.5470 5.5470 6.1253 6.1253 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 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.0000 0.0000 0.0000 0.0000 k = 0.4000 0.5414-0.0000 ( 9444 PWs) bands (ev): -21.4718 -21.4718 -21.4714 -21.4714 -19.2504 -19.2504 -19.2465 -19.2465 -17.1309 -17.1309 -17.0725 -17.0725 -16.8063 -16.8063 -16.7279 -16.7279 -16.1104 -16.1104 -16.0750 -16.0750 -12.9897 -12.9897 -12.9730 -12.9730 -12.6973 -12.6973 -12.6681 -12.6681 -8.9400 -8.9400 -8.9205 -8.9205 -8.6888 -8.6888 -8.6747 -8.6747 -8.2302 -8.2302 -8.2219 -8.2219 -6.3357 -6.3357 -6.3311 -6.3311 -4.0015 -4.0015 -3.6687 -3.6687 -3.5585 -3.5585 -3.4223 -3.4223 -3.3702 -3.3702 -3.2373 -3.2373 -3.0098 -3.0098 -2.8409 -2.8409 -2.7502 -2.7502 -2.6682 -2.6682 -2.5406 -2.5406 -2.4658 -2.4658 -2.4371 -2.4371 -2.4187 -2.4187 -2.3892 -2.3892 -2.1868 -2.1868 -2.0265 -2.0265 -1.7593 -1.7593 -1.7022 -1.7022 -1.6116 -1.6116 -1.5306 -1.5306 -1.1985 -1.1985 0.6463 0.6463 0.7068 0.7068 2.1291 2.1291 2.2594 2.2594 2.6086 2.6086 2.6833 2.6833 5.1104 5.1104 5.2778 5.2778 5.4832 5.4832 5.6928 5.6928 6.0076 6.0076 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 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.0000 0.0000 0.0000 0.0000 k = 0.4000 0.5414 0.1986 ( 9458 PWs) bands (ev): -21.4717 -21.4717 -21.4715 -21.4715 -19.2494 -19.2494 -19.2475 -19.2475 -17.1179 -17.1179 -17.0890 -17.0890 -16.7858 -16.7858 -16.7470 -16.7470 -16.1004 -16.1004 -16.0828 -16.0828 -12.9855 -12.9855 -12.9772 -12.9772 -12.6903 -12.6903 -12.6757 -12.6757 -8.9352 -8.9352 -8.9254 -8.9254 -8.6821 -8.6821 -8.6751 -8.6751 -8.2312 -8.2312 -8.2270 -8.2270 -6.3350 -6.3350 -6.3327 -6.3327 -3.9137 -3.9137 -3.7009 -3.7009 -3.6351 -3.6351 -3.5388 -3.5388 -3.2063 -3.2063 -3.1698 -3.1698 -3.0346 -3.0346 -2.9845 -2.9845 -2.7782 -2.7782 -2.6720 -2.6720 -2.5371 -2.5371 -2.4602 -2.4602 -2.4538 -2.4538 -2.3408 -2.3408 -2.3150 -2.3150 -2.3046 -2.3046 -1.9070 -1.9070 -1.7967 -1.7967 -1.6415 -1.6415 -1.5636 -1.5636 -1.5271 -1.5271 -1.3102 -1.3102 0.6595 0.6595 0.6896 0.6896 2.1625 2.1625 2.2271 2.2271 2.6335 2.6335 2.6706 2.6706 5.1325 5.1325 5.2151 5.2151 5.5004 5.5004 5.5859 5.5859 6.1408 6.1408 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 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.0000 0.0000 0.0000 0.0000 k = 0.4000-0.2955-0.0000 ( 9466 PWs) bands (ev): -21.4730 -21.4730 -21.4709 -21.4709 -19.2497 -19.2497 -19.2452 -19.2452 -17.1393 -17.1393 -17.0637 -17.0637 -16.8173 -16.8173 -16.7182 -16.7182 -16.1115 -16.1115 -16.0730 -16.0730 -12.9910 -12.9910 -12.9708 -12.9708 -12.6963 -12.6963 -12.6714 -12.6714 -8.9395 -8.9395 -8.9167 -8.9167 -8.6874 -8.6874 -8.6741 -8.6741 -8.2354 -8.2354 -8.2347 -8.2347 -6.3500 -6.3500 -6.3207 -6.3207 -3.9493 -3.9493 -3.7269 -3.7269 -3.5502 -3.5502 -3.3794 -3.3794 -3.3442 -3.3442 -3.2057 -3.2057 -3.1297 -3.1297 -2.8184 -2.8184 -2.7499 -2.7499 -2.6935 -2.6935 -2.6213 -2.6213 -2.5928 -2.5928 -2.4489 -2.4489 -2.3468 -2.3468 -2.3222 -2.3222 -2.1068 -2.1068 -2.0227 -2.0227 -1.6913 -1.6913 -1.6399 -1.6399 -1.6371 -1.6371 -1.5283 -1.5283 -1.2541 -1.2541 0.6649 0.6649 0.7512 0.7512 2.1105 2.1105 2.2827 2.2827 2.6050 2.6050 2.6856 2.6856 5.1075 5.1075 5.2595 5.2595 5.4438 5.4438 5.7201 5.7201 5.9998 5.9998 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 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.0000 0.0000 0.0000 0.0000 k = 0.4000-0.2955 0.1986 ( 9459 PWs) bands (ev): -21.4725 -21.4725 -21.4714 -21.4714 -19.2486 -19.2486 -19.2463 -19.2463 -17.1236 -17.1236 -17.0867 -17.0867 -16.7891 -16.7891 -16.7404 -16.7404 -16.1011 -16.1011 -16.0819 -16.0819 -12.9860 -12.9860 -12.9758 -12.9758 -12.6902 -12.6902 -12.6777 -12.6777 -8.9338 -8.9338 -8.9224 -8.9224 -8.6831 -8.6831 -8.6757 -8.6757 -8.2383 -8.2383 -8.2353 -8.2353 -6.3407 -6.3407 -6.3260 -6.3260 -3.8745 -3.8745 -3.6842 -3.6842 -3.6805 -3.6805 -3.5504 -3.5504 -3.1761 -3.1761 -3.1543 -3.1543 -3.1147 -3.1147 -2.9593 -2.9593 -2.8142 -2.8142 -2.7124 -2.7124 -2.5361 -2.5361 -2.4804 -2.4804 -2.4154 -2.4154 -2.3496 -2.3496 -2.3053 -2.3053 -2.2756 -2.2756 -1.8621 -1.8621 -1.7348 -1.7348 -1.6579 -1.6579 -1.5775 -1.5775 -1.5076 -1.5076 -1.3370 -1.3370 0.6842 0.6842 0.7272 0.7272 2.1557 2.1557 2.2415 2.2415 2.6253 2.6253 2.6663 2.6663 5.1355 5.1355 5.2140 5.2140 5.4869 5.4869 5.6138 5.6138 6.1180 6.1181 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 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.0000 0.0000 0.0000 0.0000 k = 0.4000-0.0863-0.0000 ( 9465 PWs) bands (ev): -21.4774 -21.4774 -21.4743 -21.4743 -19.2466 -19.2466 -19.2431 -19.2431 -17.1259 -17.1259 -17.0618 -17.0618 -16.8067 -16.8067 -16.7238 -16.7238 -16.1016 -16.1016 -16.0753 -16.0753 -13.0051 -13.0051 -12.9887 -12.9887 -12.6903 -12.6903 -12.6791 -12.6791 -8.9382 -8.9382 -8.9196 -8.9196 -8.6920 -8.6920 -8.6842 -8.6842 -8.2478 -8.2478 -8.2421 -8.2421 -6.3181 -6.3181 -6.2628 -6.2628 -3.9231 -3.9231 -3.7661 -3.7661 -3.6081 -3.6081 -3.3733 -3.3733 -3.2329 -3.2329 -3.1391 -3.1391 -3.1198 -3.1198 -2.8714 -2.8714 -2.8132 -2.8132 -2.7926 -2.7926 -2.6581 -2.6581 -2.6417 -2.6417 -2.5234 -2.5234 -2.2640 -2.2640 -2.2554 -2.2554 -2.1308 -2.1308 -2.0431 -2.0431 -1.8018 -1.8018 -1.5624 -1.5624 -1.5261 -1.5261 -1.4752 -1.4752 -1.3749 -1.3749 0.6153 0.6153 0.6759 0.6759 2.1889 2.1889 2.3331 2.3331 2.6757 2.6757 2.7325 2.7325 5.2333 5.2333 5.3032 5.3032 5.4128 5.4128 5.6202 5.6202 6.0530 6.0530 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 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.0000 0.0000 0.0000 0.0000 k = 0.4000-0.0863 0.1986 ( 9452 PWs) bands (ev): -21.4766 -21.4766 -21.4751 -21.4751 -19.2457 -19.2457 -19.2440 -19.2440 -17.1128 -17.1128 -17.0815 -17.0815 -16.7822 -16.7822 -16.7414 -16.7414 -16.0953 -16.0953 -16.0821 -16.0821 -13.0010 -13.0010 -12.9928 -12.9928 -12.6872 -12.6872 -12.6816 -12.6816 -8.9335 -8.9335 -8.9242 -8.9242 -8.6922 -8.6922 -8.6878 -8.6878 -8.2458 -8.2458 -8.2422 -8.2422 -6.3003 -6.3003 -6.2726 -6.2726 -3.8840 -3.8840 -3.7930 -3.7930 -3.5987 -3.5987 -3.4847 -3.4847 -3.2331 -3.2331 -3.1741 -3.1741 -3.0886 -3.0886 -2.9570 -2.9570 -2.7984 -2.7984 -2.7384 -2.7384 -2.5495 -2.5495 -2.5310 -2.5310 -2.4760 -2.4760 -2.3448 -2.3448 -2.2759 -2.2759 -2.2286 -2.2286 -1.9442 -1.9442 -1.8407 -1.8407 -1.5803 -1.5803 -1.5448 -1.5448 -1.4405 -1.4405 -1.3929 -1.3929 0.6291 0.6291 0.6593 0.6593 2.2248 2.2248 2.2964 2.2964 2.6850 2.6850 2.7136 2.7136 5.2571 5.2571 5.2960 5.2960 5.4778 5.4778 5.5897 5.5897 6.0878 6.0885 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 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.0000 0.0000 0.0000 0.0000 the Fermi energy is 1.0368 ev ! total energy = -343.91159957 Ry Harris-Foulkes estimate = -343.91159958 Ry estimated scf accuracy < 2.9E-09 Ry The total energy is the sum of the following terms: one-electron contribution = -234.69162087 Ry hartree contribution = 149.34436395 Ry xc contribution = -104.41423132 Ry ewald contribution = -154.15011134 Ry smearing contrib. (-TS) = -0.00000000 Ry convergence has been achieved in 10 iterations Writing output data file C2N3.save init_run : 4.74s CPU 4.95s WALL ( 1 calls) electrons : 122.24s CPU 123.74s WALL ( 1 calls) Called by init_run: wfcinit : 4.54s CPU 4.67s WALL ( 1 calls) potinit : 0.04s CPU 0.04s WALL ( 1 calls) Called by electrons: c_bands : 107.57s CPU 108.81s WALL ( 10 calls) sum_band : 14.27s CPU 14.50s WALL ( 10 calls) v_of_rho : 0.09s CPU 0.09s WALL ( 11 calls) v_h : 0.01s CPU 0.01s WALL ( 11 calls) v_xc : 0.08s CPU 0.08s WALL ( 11 calls) newd : 0.20s CPU 0.20s WALL ( 11 calls) mix_rho : 0.06s CPU 0.06s WALL ( 10 calls) Called by c_bands: init_us_2 : 0.18s CPU 0.22s WALL ( 546 calls) cegterg : 106.08s CPU 107.19s WALL ( 260 calls) Called by sum_band: sum_band:bec : 0.55s CPU 0.54s WALL ( 260 calls) addusdens : 0.13s CPU 0.13s WALL ( 10 calls) Called by *egterg: h_psi : 72.03s CPU 73.11s WALL ( 1008 calls) s_psi : 3.66s CPU 3.78s WALL ( 1008 calls) g_psi : 0.12s CPU 0.08s WALL ( 722 calls) cdiaghg : 23.96s CPU 24.01s WALL ( 982 calls) cegterg:over : 4.39s CPU 4.38s WALL ( 722 calls) cegterg:upda : 2.48s CPU 2.49s WALL ( 722 calls) cegterg:last : 1.02s CPU 1.02s WALL ( 260 calls) cdiaghg:chol : 1.12s CPU 1.02s WALL ( 982 calls) cdiaghg:inve : 0.66s CPU 0.73s WALL ( 982 calls) cdiaghg:para : 1.50s CPU 1.58s WALL ( 1964 calls) Called by h_psi: h_psi:vloc : 63.23s CPU 64.26s WALL ( 1008 calls) h_psi:vnl : 8.63s CPU 8.69s WALL ( 1008 calls) add_vuspsi : 3.77s CPU 3.80s WALL ( 1008 calls) General routines calbec : 6.49s CPU 6.59s WALL ( 1268 calls) fft : 0.20s CPU 0.20s WALL ( 325 calls) ffts : 0.04s CPU 0.03s WALL ( 84 calls) fftw : 71.41s CPU 72.71s WALL ( 384152 calls) interpolate : 0.08s CPU 0.08s WALL ( 84 calls) Parallel routines fft_scatter : 44.85s CPU 45.73s WALL ( 384561 calls) PWSCF : 2m14.31s CPU 2m19.07s WALL This run was terminated on: 4:26:57 31Jan2017 =------------------------------------------------------------------------------= JOB DONE. =------------------------------------------------------------------------------=