Program PWSCF v.5.3.0 (svn rev. 11974) starts on 5Jan2017 at 16:51:13 This program is part of the open-source Quantum ESPRESSO suite for quantum simulation of materials; please cite "P. Giannozzi et al., J. Phys.:Condens. Matter 21 395502 (2009); URL http://www.quantum-espresso.org", in publications or presentations arising from this work. More details at http://www.quantum-espresso.org/quote Parallel version (MPI), running on 36 processors R & G space division: proc/nbgrp/npool/nimage = 36 Waiting for input... Reading input from standard input Current dimensions of program PWSCF are: Max number of different atomic species (ntypx) = 10 Max number of k-points (npk) = 40000 Max angular momentum in pseudopotentials (lmaxx) = 3 Subspace diagonalization in iterative solution of the eigenvalue problem: one sub-group per k-point group (pool) will be used scalapack distributed-memory algorithm (size of sub-group: 4* 4 procs) Parallelization info -------------------- sticks: dense smooth PW G-vecs: dense smooth PW Min 36 36 10 1010 978 150 Max 37 37 11 1015 999 153 Sum 1329 1305 373 36449 35513 5449 bravais-lattice index = 14 lattice parameter (alat) = 7.1621 a.u. unit-cell volume = 367.3788 (a.u.)^3 number of atoms/cell = 5 number of atomic types = 3 number of electrons = 68.00 number of Kohn-Sham states= 82 kinetic-energy cutoff = 80.0000 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)= 7.162061 celldm(2)= 1.000000 celldm(3)= 1.000000 celldm(4)= 0.000000 celldm(5)= 0.000000 celldm(6)= 0.000000 crystal axes: (cart. coord. in units of alat) a(1) = ( 1.000000 0.000000 0.000000 ) a(2) = ( 0.000000 1.000000 0.000000 ) a(3) = ( 0.000000 0.000000 1.000000 ) reciprocal axes: (cart. coord. in units 2 pi/alat) b(1) = ( 1.000000 -0.000000 -0.000000 ) b(2) = ( 0.000000 1.000000 -0.000000 ) b(3) = ( 0.000000 0.000000 1.000000 ) PseudoPot. # 1 for Mn read from file: /users/gautes/Pseudo/Mn.rel-pbe-oncvpsp.UPF MD5 check sum: d838f0974ec4eb0180564ac5264e0bcc Pseudo is Norm-conserving, Zval = 15.0 Generated using ONCVPSP code by D. R. Hamann Using radial grid of 1464 points, 10 beta functions with: l(1) = 0 l(2) = 0 l(3) = 1 l(4) = 1 l(5) = 1 l(6) = 1 l(7) = 2 l(8) = 2 l(9) = 2 l(10) = 2 PseudoPot. # 2 for Co read from file: /users/gautes/Pseudo/Co.rel-pbe-oncvpsp.UPF MD5 check sum: 638ceb3e57836b9ea4bada7149e48805 Pseudo is Norm-conserving, Zval = 17.0 Generated using ONCVPSP code by D. R. Hamann Using radial grid of 1388 points, 10 beta functions with: l(1) = 0 l(2) = 0 l(3) = 1 l(4) = 1 l(5) = 1 l(6) = 1 l(7) = 2 l(8) = 2 l(9) = 2 l(10) = 2 PseudoPot. # 3 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 atomic species valence mass pseudopotential Mn 15.00 54.93800 Mn( 1.00) Co 17.00 58.93320 Co( 1.00) C 4.00 12.01070 C( 1.00) 16 Sym. Ops., with inversion, found s frac. trans. isym = 1 identity cryst. s( 1) = ( 1 0 0 ) ( 0 1 0 ) ( 0 0 1 ) cart. s( 1) = ( 1.0000000 0.0000000 0.0000000 ) ( 0.0000000 1.0000000 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) isym = 2 180 deg rotation - cart. axis [0,0,1] cryst. s( 2) = ( -1 0 0 ) ( 0 -1 0 ) ( 0 0 1 ) cart. s( 2) = ( -1.0000000 0.0000000 0.0000000 ) ( 0.0000000 -1.0000000 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) isym = 3 180 deg rotation - cart. axis [0,1,0] 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 = 4 180 deg rotation - cart. axis [1,0,0] cryst. s( 4) = ( 1 0 0 ) ( 0 -1 0 ) ( 0 0 -1 ) cart. s( 4) = ( 1.0000000 -0.0000000 -0.0000000 ) ( 0.0000000 -1.0000000 0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) isym = 5 180 deg rotation - cart. axis [0,1,1] cryst. s( 5) = ( -1 0 0 ) ( 0 0 1 ) ( 0 1 0 ) cart. s( 5) = ( -1.0000000 0.0000000 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) ( 0.0000000 1.0000000 -0.0000000 ) isym = 6 180 deg rotation - cart. axis [0,1,-1] cryst. s( 6) = ( -1 0 0 ) ( 0 0 -1 ) ( 0 -1 0 ) cart. s( 6) = ( -1.0000000 0.0000000 0.0000000 ) ( 0.0000000 -0.0000000 -1.0000000 ) ( 0.0000000 -1.0000000 0.0000000 ) isym = 7 90 deg rotation - cart. axis [-1,0,0] cryst. s( 7) = ( 1 0 0 ) ( 0 0 -1 ) ( 0 1 0 ) cart. s( 7) = ( 1.0000000 -0.0000000 0.0000000 ) ( 0.0000000 -0.0000000 1.0000000 ) ( 0.0000000 -1.0000000 0.0000000 ) isym = 8 90 deg rotation - cart. axis [1,0,0] cryst. s( 8) = ( 1 0 0 ) ( 0 0 1 ) ( 0 -1 0 ) cart. s( 8) = ( 1.0000000 0.0000000 -0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) ( 0.0000000 1.0000000 -0.0000000 ) isym = 9 inversion cryst. s( 9) = ( -1 0 0 ) ( 0 -1 0 ) ( 0 0 -1 ) cart. s( 9) = ( -1.0000000 0.0000000 0.0000000 ) ( 0.0000000 -1.0000000 0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) isym = 10 inv. 180 deg rotation - cart. axis [0,0,1] cryst. s(10) = ( 1 0 0 ) ( 0 1 0 ) ( 0 0 -1 ) cart. s(10) = ( 1.0000000 0.0000000 -0.0000000 ) ( 0.0000000 1.0000000 -0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) isym = 11 inv. 180 deg rotation - cart. axis [0,1,0] cryst. s(11) = ( 1 0 0 ) ( 0 -1 0 ) ( 0 0 1 ) cart. s(11) = ( 1.0000000 -0.0000000 0.0000000 ) ( 0.0000000 -1.0000000 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) isym = 12 inv. 180 deg rotation - cart. axis [1,0,0] cryst. s(12) = ( -1 0 0 ) ( 0 1 0 ) ( 0 0 1 ) cart. s(12) = ( -1.0000000 0.0000000 0.0000000 ) ( 0.0000000 1.0000000 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) isym = 13 inv. 180 deg rotation - cart. axis [0,1,1] cryst. s(13) = ( 1 0 0 ) ( 0 0 -1 ) ( 0 -1 0 ) cart. s(13) = ( 1.0000000 -0.0000000 -0.0000000 ) ( 0.0000000 -0.0000000 -1.0000000 ) ( 0.0000000 -1.0000000 0.0000000 ) isym = 14 inv. 180 deg rotation - cart. axis [0,1,-1] cryst. s(14) = ( 1 0 0 ) ( 0 0 1 ) ( 0 1 0 ) cart. s(14) = ( 1.0000000 0.0000000 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) ( 0.0000000 1.0000000 -0.0000000 ) isym = 15 inv. 90 deg rotation - cart. axis [-1,0,0] cryst. s(15) = ( -1 0 0 ) ( 0 0 1 ) ( 0 -1 0 ) cart. s(15) = ( -1.0000000 0.0000000 -0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) ( 0.0000000 1.0000000 -0.0000000 ) isym = 16 inv. 90 deg rotation - cart. axis [1,0,0] cryst. s(16) = ( -1 0 0 ) ( 0 0 -1 ) ( 0 1 0 ) cart. s(16) = ( -1.0000000 0.0000000 0.0000000 ) ( 0.0000000 -0.0000000 1.0000000 ) ( 0.0000000 -1.0000000 0.0000000 ) double point group D_4h(4/mmm) there are 14 classes and 4 irreducible representations the character table: E -E 2C4 -2C4 C2 2C2' 2C2'' i -i 2S4 -2S4 s_h -C2 -2C2' -2C2' -s_h G_6+ 2.00 -2.00 1.41 -1.41 0.00 0.00 0.00 2.00 -2.00 1.41 -1.41 0.00 G_7+ 2.00 -2.00 -1.41 1.41 0.00 0.00 0.00 2.00 -2.00 -1.41 1.41 0.00 G_6- 2.00 -2.00 1.41 -1.41 0.00 0.00 0.00 -2.00 2.00 -1.41 1.41 0.00 G_7- 2.00 -2.00 -1.41 1.41 0.00 0.00 0.00 -2.00 2.00 1.41 -1.41 0.00 2s_v 2s_d -2s_v -2s_d G_6+ 0.00 0.00 G_7+ 0.00 0.00 G_6- 0.00 0.00 G_7- 0.00 0.00 the symmetry operations in each class and the name of the first element: E 1 identity -E -1 identity E 2C4 7 8 90 deg rotation - cart. axis [-1,0,0] -2C4 -7 -8 90 deg rotation - cart. axis [-1,0,0] E C2 -C2 4 -4 180 deg rotation - cart. axis [1,0,0] 2C2'-2C2' 2 -2 3 -3 180 deg rotation - cart. axis [0,0,1] 2C2''-2C2' 5 6 -6 -5 180 deg rotation - cart. axis [0,1,1] i 9 inversion -i -9 inversion E 2S4 15 16 inv. 90 deg rotation - cart. axis [-1,0,0] -2S4 -15 -16 inv. 90 deg rotation - cart. axis [-1,0,0] E s_h -s_h 12 -12 inv. 180 deg rotation - cart. axis [1,0,0] 2s_v-2s_v 10 -10 11 -11 inv. 180 deg rotation - cart. axis [0,0,1] 2s_d-2s_d 13 14 -14 -13 inv. 180 deg rotation - cart. axis [0,1,1] Cartesian axes number of k points= 40 Fermi-Dirac smearing, width (Ry)= 0.0010 cart. coord. in units 2pi/alat k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0029155 k( 2) = ( 0.0000000 0.0000000 0.1428571), wk = 0.0116618 k( 3) = ( 0.0000000 0.0000000 0.2857143), wk = 0.0116618 k( 4) = ( 0.0000000 0.0000000 0.4285714), wk = 0.0116618 k( 5) = ( 0.0000000 0.1428571 0.1428571), wk = 0.0116618 k( 6) = ( 0.0000000 0.1428571 0.2857143), wk = 0.0233236 k( 7) = ( 0.0000000 0.1428571 0.4285714), wk = 0.0233236 k( 8) = ( 0.0000000 0.2857143 0.2857143), wk = 0.0116618 k( 9) = ( 0.0000000 0.2857143 0.4285714), wk = 0.0233236 k( 10) = ( 0.0000000 0.4285714 0.4285714), wk = 0.0116618 k( 11) = ( 0.1428571 0.1428571 0.1428571), wk = 0.0233236 k( 12) = ( 0.1428571 0.1428571 0.2857143), wk = 0.0466472 k( 13) = ( 0.1428571 0.1428571 0.4285714), wk = 0.0466472 k( 14) = ( 0.1428571 0.2857143 0.2857143), wk = 0.0233236 k( 15) = ( 0.1428571 0.2857143 0.4285714), wk = 0.0466472 k( 16) = ( 0.1428571 0.4285714 0.4285714), wk = 0.0233236 k( 17) = ( 0.2857143 0.2857143 0.2857143), wk = 0.0233236 k( 18) = ( 0.2857143 0.2857143 0.4285714), wk = 0.0466472 k( 19) = ( 0.2857143 0.4285714 0.4285714), wk = 0.0233236 k( 20) = ( 0.4285714 0.4285714 0.4285714), wk = 0.0233236 k( 21) = ( 0.1428571 -0.0000000 -0.0000000), wk = 0.0058309 k( 22) = ( 0.2857143 -0.0000000 -0.0000000), wk = 0.0058309 k( 23) = ( 0.4285714 -0.0000000 -0.0000000), wk = 0.0058309 k( 24) = ( 0.1428571 0.1428571 -0.0000000), wk = 0.0233236 k( 25) = ( 0.1428571 0.2857143 -0.0000000), wk = 0.0233236 k( 26) = ( 0.2857143 -0.0000000 0.1428571), wk = 0.0233236 k( 27) = ( 0.1428571 0.4285714 -0.0000000), wk = 0.0233236 k( 28) = ( 0.4285714 -0.0000000 0.1428571), wk = 0.0233236 k( 29) = ( 0.2857143 0.2857143 -0.0000000), wk = 0.0233236 k( 30) = ( 0.2857143 0.4285714 -0.0000000), wk = 0.0233236 k( 31) = ( 0.4285714 -0.0000000 0.2857143), wk = 0.0233236 k( 32) = ( 0.4285714 0.4285714 -0.0000000), wk = 0.0233236 k( 33) = ( 0.2857143 0.1428571 0.1428571), wk = 0.0233236 k( 34) = ( 0.4285714 0.1428571 0.1428571), wk = 0.0233236 k( 35) = ( 0.2857143 0.2857143 0.1428571), wk = 0.0466472 k( 36) = ( 0.2857143 0.4285714 0.1428571), wk = 0.0466472 k( 37) = ( 0.4285714 0.1428571 0.2857143), wk = 0.0466472 k( 38) = ( 0.4285714 0.4285714 0.1428571), wk = 0.0466472 k( 39) = ( 0.4285714 0.2857143 0.2857143), wk = 0.0233236 k( 40) = ( 0.4285714 0.4285714 0.2857143), wk = 0.0466472 cryst. coord. k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0029155 k( 2) = ( 0.0000000 0.0000000 0.1428571), wk = 0.0116618 k( 3) = ( 0.0000000 0.0000000 0.2857143), wk = 0.0116618 k( 4) = ( 0.0000000 0.0000000 0.4285714), wk = 0.0116618 k( 5) = ( 0.0000000 0.1428571 0.1428571), wk = 0.0116618 k( 6) = ( 0.0000000 0.1428571 0.2857143), wk = 0.0233236 k( 7) = ( 0.0000000 0.1428571 0.4285714), wk = 0.0233236 k( 8) = ( 0.0000000 0.2857143 0.2857143), wk = 0.0116618 k( 9) = ( 0.0000000 0.2857143 0.4285714), wk = 0.0233236 k( 10) = ( 0.0000000 0.4285714 0.4285714), wk = 0.0116618 k( 11) = ( 0.1428571 0.1428571 0.1428571), wk = 0.0233236 k( 12) = ( 0.1428571 0.1428571 0.2857143), wk = 0.0466472 k( 13) = ( 0.1428571 0.1428571 0.4285714), wk = 0.0466472 k( 14) = ( 0.1428571 0.2857143 0.2857143), wk = 0.0233236 k( 15) = ( 0.1428571 0.2857143 0.4285714), wk = 0.0466472 k( 16) = ( 0.1428571 0.4285714 0.4285714), wk = 0.0233236 k( 17) = ( 0.2857143 0.2857143 0.2857143), wk = 0.0233236 k( 18) = ( 0.2857143 0.2857143 0.4285714), wk = 0.0466472 k( 19) = ( 0.2857143 0.4285714 0.4285714), wk = 0.0233236 k( 20) = ( 0.4285714 0.4285714 0.4285714), wk = 0.0233236 k( 21) = ( 0.1428571 0.0000000 0.0000000), wk = 0.0058309 k( 22) = ( 0.2857143 0.0000000 0.0000000), wk = 0.0058309 k( 23) = ( 0.4285714 0.0000000 0.0000000), wk = 0.0058309 k( 24) = ( 0.1428571 0.1428571 0.0000000), wk = 0.0233236 k( 25) = ( 0.1428571 0.2857143 0.0000000), wk = 0.0233236 k( 26) = ( 0.2857143 0.0000000 0.1428571), wk = 0.0233236 k( 27) = ( 0.1428571 0.4285714 0.0000000), wk = 0.0233236 k( 28) = ( 0.4285714 0.0000000 0.1428571), wk = 0.0233236 k( 29) = ( 0.2857143 0.2857143 0.0000000), wk = 0.0233236 k( 30) = ( 0.2857143 0.4285714 0.0000000), wk = 0.0233236 k( 31) = ( 0.4285714 0.0000000 0.2857143), wk = 0.0233236 k( 32) = ( 0.4285714 0.4285714 0.0000000), wk = 0.0233236 k( 33) = ( 0.2857143 0.1428571 0.1428571), wk = 0.0233236 k( 34) = ( 0.4285714 0.1428571 0.1428571), wk = 0.0233236 k( 35) = ( 0.2857143 0.2857143 0.1428571), wk = 0.0466472 k( 36) = ( 0.2857143 0.4285714 0.1428571), wk = 0.0466472 k( 37) = ( 0.4285714 0.1428571 0.2857143), wk = 0.0466472 k( 38) = ( 0.4285714 0.4285714 0.1428571), wk = 0.0466472 k( 39) = ( 0.4285714 0.2857143 0.2857143), wk = 0.0233236 k( 40) = ( 0.4285714 0.4285714 0.2857143), wk = 0.0466472 Dense grid: 36449 G-vectors FFT dimensions: ( 45, 45, 45) Smooth grid: 35513 G-vectors FFT dimensions: ( 45, 45, 45) Largest allocated arrays est. size (Mb) dimensions Kohn-Sham Wavefunctions 0.34 Mb ( 268, 82) NL pseudopotentials 0.31 Mb ( 134, 150) Each V/rho on FFT grid 0.06 Mb ( 4050) Each G-vector array 0.01 Mb ( 1013) G-vector shells 0.00 Mb ( 275) Largest temporary arrays est. size (Mb) dimensions Auxiliary wavefunctions 1.34 Mb ( 268, 328) Each subspace H/S matrix 0.10 Mb ( 82, 82) Each matrix 0.38 Mb ( 150, 2, 82) Arrays for rho mixing 0.49 Mb ( 4050, 8) Check: negative/imaginary core charge= -0.000006 0.000000 Initial potential from superposition of free atoms starting charge 67.99834, renormalised to 68.00000 Starting wfc are 88 randomized atomic wfcs total cpu time spent up to now is 3.4 secs per-process dynamical memory: 36.2 Mb Self-consistent Calculation iteration # 1 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.00E-02, avg # of iterations = 3.1 total cpu time spent up to now is 12.5 secs total energy = -981.22568208 Ry Harris-Foulkes estimate = -984.79357405 Ry estimated scf accuracy < 4.27806489 Ry iteration # 2 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 6.29E-03, avg # of iterations = 3.2 total cpu time spent up to now is 21.8 secs total energy = -978.88690497 Ry Harris-Foulkes estimate = -994.40830993 Ry estimated scf accuracy < 71.81337632 Ry iteration # 3 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 6.29E-03, avg # of iterations = 3.2 total cpu time spent up to now is 30.5 secs total energy = -981.61208042 Ry Harris-Foulkes estimate = -986.79545402 Ry estimated scf accuracy < 30.51144767 Ry iteration # 4 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 6.29E-03, avg # of iterations = 2.9 total cpu time spent up to now is 37.8 secs total energy = -982.76982766 Ry Harris-Foulkes estimate = -985.69118879 Ry estimated scf accuracy < 23.25894926 Ry iteration # 5 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 6.29E-03, avg # of iterations = 2.1 total cpu time spent up to now is 44.3 secs total energy = -983.92443390 Ry Harris-Foulkes estimate = -984.15996056 Ry estimated scf accuracy < 3.37267490 Ry iteration # 6 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 4.96E-03, avg # of iterations = 1.0 total cpu time spent up to now is 49.7 secs total energy = -984.04415113 Ry Harris-Foulkes estimate = -984.06209170 Ry estimated scf accuracy < 0.26391484 Ry iteration # 7 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.88E-04, avg # of iterations = 1.1 total cpu time spent up to now is 55.2 secs total energy = -984.05143324 Ry Harris-Foulkes estimate = -984.05366660 Ry estimated scf accuracy < 0.00874293 Ry iteration # 8 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.29E-05, avg # of iterations = 3.5 total cpu time spent up to now is 62.5 secs total energy = -984.05262309 Ry Harris-Foulkes estimate = -984.05306611 Ry estimated scf accuracy < 0.00196734 Ry iteration # 9 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.89E-06, avg # of iterations = 1.9 total cpu time spent up to now is 68.5 secs total energy = -984.05253219 Ry Harris-Foulkes estimate = -984.05348377 Ry estimated scf accuracy < 0.02008405 Ry iteration # 10 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.89E-06, avg # of iterations = 1.1 total cpu time spent up to now is 74.0 secs total energy = -984.05296566 Ry Harris-Foulkes estimate = -984.05297931 Ry estimated scf accuracy < 0.00007667 Ry iteration # 11 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.13E-07, avg # of iterations = 2.4 total cpu time spent up to now is 80.3 secs total energy = -984.05297189 Ry Harris-Foulkes estimate = -984.05298328 Ry estimated scf accuracy < 0.00025903 Ry iteration # 12 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.13E-07, avg # of iterations = 1.0 total cpu time spent up to now is 85.6 secs total energy = -984.05297658 Ry Harris-Foulkes estimate = -984.05297699 Ry estimated scf accuracy < 0.00000401 Ry iteration # 13 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 5.90E-09, avg # of iterations = 1.9 total cpu time spent up to now is 91.5 secs total energy = -984.05297673 Ry Harris-Foulkes estimate = -984.05297691 Ry estimated scf accuracy < 0.00000207 Ry iteration # 14 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.05E-09, avg # of iterations = 1.0 total cpu time spent up to now is 96.9 secs total energy = -984.05297683 Ry Harris-Foulkes estimate = -984.05297685 Ry estimated scf accuracy < 0.00000024 Ry iteration # 15 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.51E-10, avg # of iterations = 1.4 total cpu time spent up to now is 102.5 secs total energy = -984.05297684 Ry Harris-Foulkes estimate = -984.05297684 Ry estimated scf accuracy < 0.00000003 Ry iteration # 16 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 4.62E-11, avg # of iterations = 1.9 total cpu time spent up to now is 108.3 secs End of self-consistent calculation k = 0.0000 0.0000 0.0000 ( 4385 PWs) bands (ev): -75.2085 -75.2085 -75.1939 -75.1939 -62.0229 -62.0229 -61.8148 -61.8148 -40.9365 -40.9365 -40.8844 -40.8844 -39.3031 -39.3031 -39.2407 -39.2407 -39.0090 -39.0090 -38.9937 -38.9937 -31.8318 -31.8318 -31.5708 -31.5708 -30.6869 -30.6869 -30.5260 -30.5260 -30.3695 -30.3695 -30.3132 -30.3132 3.3539 3.3539 10.8405 10.8405 13.1228 13.1228 13.2072 13.2072 13.3413 13.3413 13.3486 13.3486 13.3599 13.3599 13.7936 13.7936 13.8259 13.8259 14.0980 14.0980 15.2708 15.2708 15.3218 15.3218 15.4982 15.4982 15.7237 15.7237 16.2040 16.2040 16.7530 16.7530 17.0582 17.0582 17.3756 17.3756 17.3936 17.3936 17.4249 17.4249 17.7013 17.7013 17.7217 17.7217 17.7961 17.7961 18.2944 18.2944 21.8319 21.8319 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 0.0002 0.0002 0.0000 0.0000 0.0000 0.0000 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 0.1429 ( 4449 PWs) bands (ev): -75.2101 -75.2101 -75.1955 -75.1955 -62.0300 -62.0300 -61.8215 -61.8215 -40.9341 -40.9341 -40.8876 -40.8876 -39.3000 -39.3000 -39.2438 -39.2438 -39.0091 -39.0091 -38.9952 -38.9952 -31.8307 -31.8307 -31.5718 -31.5718 -30.6876 -30.6876 -30.5194 -30.5194 -30.3705 -30.3705 -30.3211 -30.3211 3.4834 3.4834 10.9413 10.9413 12.8415 12.8415 13.0689 13.0689 13.1491 13.1491 13.3117 13.3117 13.4199 13.4199 13.4282 13.4282 14.0287 14.0287 14.2172 14.2172 15.1883 15.1883 15.4289 15.4289 15.5620 15.5620 15.8964 15.8964 16.3012 16.3012 16.8785 16.8785 17.0301 17.0301 17.3525 17.3525 17.3668 17.3668 17.3933 17.3933 17.5511 17.5511 17.6176 17.6176 17.7079 17.7079 18.0157 18.0157 21.7579 21.7579 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 0.9927 0.9927 0.0020 0.0020 0.0000 0.0000 0.0000 0.0000 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 0.2857 ( 4440 PWs) bands (ev): -75.2080 -75.2080 -75.1971 -75.1971 -62.0286 -62.0286 -61.8209 -61.8209 -40.9266 -40.9266 -40.8947 -40.8947 -39.2905 -39.2905 -39.2516 -39.2516 -39.0078 -39.0078 -38.9983 -38.9983 -31.8280 -31.8280 -31.5737 -31.5737 -30.6889 -30.6889 -30.5020 -30.5020 -30.3724 -30.3724 -30.3405 -30.3405 3.8110 3.8110 10.8089 10.8089 12.2308 12.2308 12.7159 12.7159 12.8465 12.8465 13.4457 13.4457 13.6348 13.6348 13.6631 13.6631 14.2769 14.2769 14.4045 14.4045 14.9414 14.9414 15.7159 15.7159 15.7869 15.7869 15.8938 15.8938 16.3016 16.3016 16.9460 16.9460 16.9896 16.9896 17.0905 17.0905 17.2326 17.2326 17.2701 17.2701 17.3688 17.3688 17.5849 17.5849 17.6292 17.6292 17.7079 17.7079 21.6976 21.6976 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 0.4870 0.4870 0.0372 0.0372 0.0000 0.0000 0.0000 0.0000 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 0.4286 ( 4428 PWs) bands (ev): -75.2044 -75.2044 -75.2003 -75.2003 -62.0269 -62.0269 -61.8206 -61.8206 -40.9162 -40.9162 -40.9048 -40.9048 -39.2773 -39.2773 -39.2634 -39.2634 -39.0055 -39.0055 -39.0021 -39.0021 -31.8257 -31.8257 -31.5752 -31.5752 -30.6900 -30.6900 -30.4842 -30.4842 -30.3739 -30.3739 -30.3597 -30.3597 4.1230 4.1230 10.1772 10.1772 12.5064 12.5064 12.6453 12.6453 12.6822 12.6822 13.2931 13.2931 13.9015 13.9015 14.0038 14.0038 14.4046 14.4046 14.5265 14.5265 14.6486 14.6486 15.6765 15.6765 16.0717 16.0717 16.1615 16.1615 16.2577 16.2577 16.5224 16.5224 16.6737 16.6737 16.7861 16.7861 16.8787 16.8787 17.1111 17.1111 17.3673 17.3673 17.6630 17.6630 17.7016 17.7016 17.7984 17.7984 21.8359 21.8359 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 0.9926 0.9926 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 0.1429 0.1429 ( 4435 PWs) bands (ev): -75.2099 -75.2099 -75.1950 -75.1950 -62.0288 -62.0288 -61.8196 -61.8196 -40.9316 -40.9316 -40.8899 -40.8899 -39.2972 -39.2972 -39.2458 -39.2458 -39.0107 -39.0107 -38.9941 -38.9941 -31.8298 -31.8298 -31.5727 -31.5727 -30.6887 -30.6887 -30.5138 -30.5138 -30.3713 -30.3713 -30.3263 -30.3263 3.6134 3.6134 11.0504 11.0504 12.5469 12.5469 12.7224 12.7224 12.9790 12.9790 13.4403 13.4403 13.4507 13.4507 13.5285 13.5285 14.0604 14.0604 14.3014 14.3014 15.2614 15.2614 15.3886 15.3886 15.6218 15.6218 15.8689 15.8689 16.3456 16.3456 16.9578 16.9578 17.1296 17.1296 17.2114 17.2114 17.2216 17.2216 17.4503 17.4503 17.5327 17.5327 17.5834 17.5834 17.6646 17.6646 18.0102 18.0102 21.6719 21.6719 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 0.2853 0.2853 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 0.1429 0.2857 ( 4430 PWs) bands (ev): -75.2077 -75.2077 -75.1969 -75.1969 -62.0277 -62.0277 -61.8198 -61.8198 -40.9256 -40.9256 -40.8958 -40.8958 -39.2901 -39.2901 -39.2514 -39.2514 -39.0136 -39.0136 -38.9925 -38.9925 -31.8280 -31.8280 -31.5749 -31.5749 -30.6912 -30.6912 -30.5006 -30.5006 -30.3722 -30.3722 -30.3399 -30.3399 3.9406 3.9406 10.8866 10.8866 12.0015 12.0015 12.4609 12.4609 12.7035 12.7035 13.5568 13.5568 13.7517 13.7517 13.7678 13.7678 14.2946 14.2946 14.4490 14.4490 15.0169 15.0169 15.6309 15.6309 15.6951 15.6951 15.7802 15.7802 16.3006 16.3006 16.8193 16.8193 16.9246 16.9246 16.9825 16.9825 17.1414 17.1414 17.2365 17.2365 17.4728 17.4728 17.5612 17.5612 17.8988 17.8988 17.9255 17.9255 21.4491 21.4491 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 0.9999 0.9999 0.8209 0.8209 0.0609 0.0609 0.0000 0.0000 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 0.1429 0.4286 ( 4432 PWs) bands (ev): -75.2041 -75.2041 -75.2008 -75.2008 -62.0273 -62.0273 -61.8211 -61.8211 -40.9183 -40.9183 -40.9031 -40.9031 -39.2824 -39.2824 -39.2582 -39.2582 -39.0157 -39.0157 -38.9915 -38.9915 -31.8265 -31.8265 -31.5766 -31.5766 -30.6932 -30.6932 -30.4887 -30.4887 -30.3696 -30.3696 -30.3555 -30.3555 4.2529 4.2529 10.2111 10.2111 12.0222 12.0222 12.5260 12.5260 12.7486 12.7486 13.4294 13.4294 14.0405 14.0405 14.1033 14.1033 14.4635 14.4635 14.5483 14.5483 14.6884 14.6884 15.5029 15.5029 15.7294 15.7294 16.0476 16.0476 16.1587 16.1587 16.4846 16.4846 16.7328 16.7328 16.8619 16.8619 16.9625 16.9625 17.1629 17.1629 17.2486 17.2486 17.5577 17.5577 17.9514 17.9514 18.0926 18.0926 21.3838 21.3838 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 0.9978 0.9978 0.2199 0.2199 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 0.2857 0.2857 ( 4452 PWs) bands (ev): -75.2072 -75.2072 -75.1987 -75.1987 -62.0301 -62.0301 -61.8227 -61.8227 -40.9237 -40.9237 -40.8985 -40.8985 -39.2897 -39.2897 -39.2513 -39.2513 -39.0209 -39.0209 -38.9857 -38.9857 -31.8282 -31.8282 -31.5776 -31.5776 -30.6963 -30.6963 -30.4986 -30.4986 -30.3685 -30.3685 -30.3414 -30.3414 4.2679 4.2679 10.9460 10.9460 11.1290 11.1290 12.4559 12.4559 12.5225 12.5225 13.8169 13.8169 13.9748 13.9748 14.0123 14.0123 14.4190 14.4190 14.5362 14.5362 15.0290 15.0290 15.4143 15.4143 15.5647 15.5647 15.6731 15.6731 16.0254 16.0254 16.7030 16.7030 16.8400 16.8400 16.9282 16.9282 16.9662 16.9662 17.1302 17.1302 17.3162 17.3162 17.6518 17.6518 18.1571 18.1571 18.2608 18.2608 20.7198 20.7198 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 0.9996 0.9996 0.7786 0.7786 0.1769 0.1769 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 0.2857 0.4286 ( 4440 PWs) bands (ev): -75.2039 -75.2039 -75.2016 -75.2016 -62.0284 -62.0284 -61.8222 -61.8222 -40.9218 -40.9218 -40.9006 -40.9006 -39.2893 -39.2893 -39.2510 -39.2510 -39.0249 -39.0249 -38.9818 -38.9818 -31.8283 -31.8283 -31.5797 -31.5797 -30.7001 -30.7001 -30.4979 -30.4979 -30.3592 -30.3592 -30.3479 -30.3479 4.5821 4.5821 10.2671 10.2671 11.0522 11.0522 12.3010 12.3010 12.9646 12.9646 13.7693 13.7693 14.2630 14.2630 14.3240 14.3240 14.5939 14.5939 14.6056 14.6056 14.7720 14.7720 15.1923 15.1923 15.3350 15.3350 15.8434 15.8434 15.9521 15.9521 16.3467 16.3467 16.7377 16.7377 16.8101 16.8101 17.0277 17.0277 17.1675 17.1675 17.2699 17.2699 17.5014 17.5014 18.2267 18.2267 18.5129 18.5129 20.2578 20.2578 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 0.0023 0.0023 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 0.4286 0.4286 ( 4442 PWs) bands (ev): -75.2035 -75.2035 -75.2021 -75.2021 -62.0287 -62.0287 -61.8226 -61.8226 -40.9240 -40.9240 -40.8991 -40.8991 -39.2932 -39.2932 -39.2468 -39.2468 -39.0298 -39.0298 -38.9763 -38.9763 -31.8298 -31.8298 -31.5822 -31.5822 -30.7054 -30.7054 -30.5044 -30.5044 -30.3489 -30.3489 -30.3447 -30.3447 4.9006 4.9006 10.2809 10.2809 10.3010 10.3010 12.1539 12.1539 13.3466 13.3466 14.1297 14.1297 14.1661 14.1661 14.6003 14.6003 14.6480 14.6480 14.7754 14.7754 14.7925 14.7925 15.0083 15.0083 15.1532 15.1532 15.5752 15.5752 15.8551 15.8551 16.2041 16.2041 16.6236 16.6236 16.7013 16.7013 17.0068 17.0068 17.0401 17.0401 17.4049 17.4049 17.5563 17.5563 18.3082 18.3082 18.7890 18.7890 19.5120 19.5120 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 0.0107 0.0107 0.0009 0.0009 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1429 0.1429 0.1429 ( 4440 PWs) bands (ev): -75.2094 -75.2094 -75.1958 -75.1958 -62.0291 -62.0291 -61.8206 -61.8206 -40.9318 -40.9318 -40.8898 -40.8898 -39.2971 -39.2971 -39.2460 -39.2460 -39.0106 -39.0106 -38.9943 -38.9943 -31.8300 -31.8300 -31.5730 -31.5730 -30.6890 -30.6890 -30.5139 -30.5139 -30.3719 -30.3719 -30.3263 -30.3263 3.7608 3.7608 11.1819 11.1819 12.3312 12.3312 12.4740 12.4740 12.7197 12.7197 13.5144 13.5144 13.5587 13.5587 13.8092 13.8092 13.8745 13.8745 14.3708 14.3708 15.2562 15.2562 15.4130 15.4130 15.6183 15.6183 15.8310 15.8310 16.1796 16.1796 16.7027 16.7027 16.9145 16.9145 17.0831 17.0831 17.3076 17.3076 17.3405 17.3405 17.5943 17.5943 17.6860 17.6860 17.8384 17.8384 18.2657 18.2657 21.8055 21.8055 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 0.9060 0.9060 0.0000 0.0000 0.0000 0.0000 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 = 0.1429 0.1429 0.2857 ( 4444 PWs) bands (ev): -75.2076 -75.2076 -75.1978 -75.1978 -62.0291 -62.0291 -61.8218 -61.8218 -40.9259 -40.9259 -40.8958 -40.8958 -39.2903 -39.2903 -39.2517 -39.2517 -39.0138 -39.0138 -38.9927 -38.9927 -31.8281 -31.8281 -31.5750 -31.5750 -30.6914 -30.6914 -30.5006 -30.5006 -30.3727 -30.3727 -30.3399 -30.3399 4.0884 4.0884 10.9273 10.9273 11.9126 11.9126 12.1499 12.1499 12.5631 12.5631 13.6756 13.6756 13.8651 13.8651 13.9025 13.9025 14.2810 14.2810 14.4313 14.4313 15.0368 15.0368 15.5293 15.5293 15.6791 15.6791 15.7874 15.7874 16.1576 16.1576 16.5098 16.5098 16.8159 16.8159 16.9956 16.9956 17.0568 17.0568 17.2286 17.2286 17.4434 17.4434 17.5670 17.5670 17.8642 17.8642 18.5273 18.5273 21.5222 21.5222 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 0.9999 0.9999 0.0242 0.0242 0.0003 0.0003 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 = 0.1429 0.1429 0.4286 ( 4427 PWs) bands (ev): -75.2041 -75.2041 -75.2006 -75.2006 -62.0269 -62.0269 -61.8206 -61.8206 -40.9183 -40.9183 -40.9032 -40.9032 -39.2825 -39.2825 -39.2582 -39.2582 -39.0159 -39.0159 -38.9916 -38.9916 -31.8265 -31.8265 -31.5767 -31.5767 -30.6932 -30.6932 -30.4886 -30.4886 -30.3698 -30.3698 -30.3555 -30.3555 4.4022 4.4022 10.2055 10.2055 11.8873 11.8873 12.1168 12.1168 12.8208 12.8208 13.5673 13.5673 14.1576 14.1576 14.2140 14.2140 14.4135 14.4135 14.5988 14.5988 14.7481 14.7481 15.3469 15.3469 15.6191 15.6191 16.0103 16.0103 16.1714 16.1714 16.3031 16.3031 16.6890 16.6890 16.8628 16.8628 17.0937 17.0937 17.1037 17.1037 17.2629 17.2629 17.5111 17.5111 17.6427 17.6427 18.7469 18.7469 21.4470 21.4470 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 0.9977 0.9977 0.0000 0.0000 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 = 0.1429 0.2857 0.2857 ( 4427 PWs) bands (ev): -75.2061 -75.2061 -75.1987 -75.1987 -62.0273 -62.0273 -61.8204 -61.8204 -40.9237 -40.9237 -40.8983 -40.8983 -39.2897 -39.2897 -39.2513 -39.2513 -39.0209 -39.0209 -38.9857 -38.9857 -31.8281 -31.8281 -31.5776 -31.5776 -30.6962 -30.6962 -30.4984 -30.4984 -30.3686 -30.3686 -30.3413 -30.3413 4.4179 4.4179 10.9460 10.9460 11.0118 11.0118 11.9993 11.9993 12.6386 12.6386 13.9241 13.9241 14.0992 14.0992 14.1872 14.1872 14.3691 14.3691 14.5097 14.5097 15.1071 15.1071 15.3080 15.3080 15.5026 15.5026 15.7197 15.7197 16.0463 16.0463 16.3147 16.3147 16.8572 16.8572 16.9424 16.9424 17.0264 17.0264 17.0565 17.0565 17.3893 17.3893 17.5789 17.5789 17.9466 17.9466 18.9788 18.9788 20.9051 20.9051 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 0.9985 0.9985 0.5533 0.5533 0.0026 0.0026 0.0003 0.0003 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1429 0.2857 0.4286 ( 4439 PWs) bands (ev): -75.2038 -75.2038 -75.2016 -75.2016 -62.0283 -62.0283 -61.8221 -61.8221 -40.9219 -40.9219 -40.9007 -40.9007 -39.2895 -39.2895 -39.2511 -39.2511 -39.0251 -39.0251 -38.9818 -38.9818 -31.8282 -31.8282 -31.5797 -31.5797 -30.7000 -30.7000 -30.4977 -30.4977 -30.3593 -30.3593 -30.3479 -30.3479 4.7354 4.7354 10.2129 10.2129 10.9507 10.9507 11.9138 11.9138 13.0205 13.0205 13.8708 13.8708 14.2685 14.2685 14.4884 14.4884 14.5248 14.5248 14.7581 14.7581 14.8935 14.8935 15.1127 15.1127 15.2901 15.2901 15.8387 15.8387 15.9063 15.9063 16.1013 16.1013 16.8412 16.8412 16.9449 16.9449 17.0773 17.0773 17.1140 17.1140 17.2782 17.2782 17.5519 17.5519 17.6586 17.6586 19.2819 19.2819 20.3522 20.3522 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 0.9995 0.9995 0.5067 0.5067 0.0001 0.0001 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 = 0.1429 0.4286 0.4286 ( 4435 PWs) bands (ev): -75.2032 -75.2032 -75.2020 -75.2020 -62.0279 -62.0279 -61.8217 -61.8217 -40.9241 -40.9241 -40.8991 -40.8991 -39.2934 -39.2934 -39.2468 -39.2468 -39.0300 -39.0300 -38.9763 -38.9763 -31.8295 -31.8295 -31.5821 -31.5821 -30.7052 -30.7052 -30.5042 -30.5042 -30.3489 -30.3489 -30.3446 -30.3446 5.0604 5.0604 10.1924 10.1924 10.2157 10.2157 11.7775 11.7775 13.3147 13.3147 14.1323 14.1323 14.1502 14.1502 14.7288 14.7288 14.8267 14.8267 14.8662 14.8662 14.9923 14.9923 15.0362 15.0362 15.1323 15.1323 15.6091 15.6091 15.7105 15.7105 15.9913 15.9913 16.7997 16.7997 16.9053 16.9053 17.0757 17.0757 17.1359 17.1359 17.3736 17.3736 17.5699 17.5699 17.6342 17.6342 19.3994 19.3994 19.6375 19.6375 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 0.9498 0.9498 0.0001 0.0001 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 = 0.2857 0.2857 0.2857 ( 4416 PWs) bands (ev): -75.2051 -75.2051 -75.1991 -75.1991 -62.0261 -62.0261 -61.8195 -61.8195 -40.9240 -40.9240 -40.8982 -40.8982 -39.2900 -39.2900 -39.2514 -39.2514 -39.0212 -39.0212 -38.9858 -38.9858 -31.8280 -31.8280 -31.5777 -31.5777 -30.6962 -30.6962 -30.4981 -30.4981 -30.3691 -30.3691 -30.3411 -30.3411 4.8030 4.8030 10.7755 10.7755 10.8729 10.8729 11.1355 11.1355 12.8503 12.8503 14.1846 14.1846 14.1987 14.1987 14.3185 14.3185 14.5771 14.5771 14.6007 14.6007 15.1405 15.1405 15.1827 15.1827 15.3552 15.3552 15.6972 15.6972 15.9034 15.9034 16.0437 16.0437 16.7558 16.7558 16.8991 16.8991 16.9544 16.9544 17.0500 17.0500 17.5037 17.5037 17.5519 17.5519 18.5848 18.5848 18.9559 18.9559 21.3766 21.3766 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 0.9676 0.9676 0.3381 0.3381 0.0005 0.0005 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2857 0.2857 0.4286 ( 4441 PWs) bands (ev): -75.2040 -75.2040 -75.2015 -75.2015 -62.0286 -62.0286 -61.8224 -61.8224 -40.9222 -40.9222 -40.9009 -40.9009 -39.2899 -39.2899 -39.2513 -39.2513 -39.0256 -39.0256 -38.9821 -38.9821 -31.8278 -31.8278 -31.5797 -31.5797 -30.6998 -30.6998 -30.4973 -30.4973 -30.3595 -30.3595 -30.3479 -30.3479 5.1331 5.1331 10.0899 10.0899 10.7130 10.7130 11.0698 11.0698 13.1425 13.1425 14.0571 14.0571 14.1982 14.1982 14.6085 14.6085 14.8590 14.8590 14.9109 14.9109 15.0314 15.0314 15.2007 15.2007 15.2408 15.2408 15.6901 15.6901 15.7649 15.7649 15.9432 15.9432 16.8851 16.8851 16.9220 16.9220 17.0086 17.0086 17.1836 17.1836 17.3860 17.3860 17.5023 17.5023 17.9347 17.9347 19.5187 19.5187 20.3974 20.3974 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 0.9882 0.9882 0.8469 0.8469 0.0094 0.0094 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 = 0.2857 0.4286 0.4286 ( 4463 PWs) bands (ev): -75.2037 -75.2037 -75.2029 -75.2029 -62.0309 -62.0309 -61.8248 -61.8248 -40.9247 -40.9247 -40.8995 -40.8995 -39.2942 -39.2942 -39.2472 -39.2472 -39.0308 -39.0308 -38.9768 -38.9768 -31.8289 -31.8289 -31.5819 -31.5819 -30.7048 -30.7048 -30.5037 -30.5037 -30.3491 -30.3491 -30.3446 -30.3446 5.4798 5.4798 10.0042 10.0042 10.0425 10.0425 10.8975 10.8975 13.2228 13.2228 14.1106 14.1106 14.1680 14.1680 14.5624 14.5624 15.0549 15.0549 15.1151 15.1151 15.3091 15.3091 15.4277 15.4277 15.5109 15.5109 15.5559 15.5559 15.6992 15.6992 15.7228 15.7228 17.0067 17.0067 17.0921 17.0921 17.1375 17.1375 17.1749 17.1749 17.3074 17.3074 17.4572 17.4572 17.7368 17.7368 19.0099 19.0099 20.2695 20.2695 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 0.0109 0.0109 0.0000 0.0000 0.0000 0.0000 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 = 0.4286 0.4286 0.4286 ( 4446 PWs) bands (ev): -75.2033 -75.2033 -75.2023 -75.2023 -62.0288 -62.0288 -61.8225 -61.8225 -40.9248 -40.9248 -40.8995 -40.8995 -39.2945 -39.2945 -39.2472 -39.2472 -39.0312 -39.0312 -38.9769 -38.9769 -31.8284 -31.8284 -31.5818 -31.5818 -30.7044 -30.7044 -30.5032 -30.5032 -30.3492 -30.3492 -30.3444 -30.3444 5.9166 5.9166 9.8690 9.8690 9.9238 9.9238 10.1075 10.1075 13.1510 13.1510 14.1004 14.1004 14.1704 14.1704 14.3974 14.3974 15.1318 15.1318 15.1633 15.1633 15.2816 15.2816 15.5311 15.5311 15.7591 15.7591 15.9968 15.9968 16.1030 16.1030 16.2784 16.2784 16.8972 16.8972 17.0281 17.0281 17.0671 17.0671 17.3365 17.3365 17.4365 17.4365 17.5552 17.5552 17.9518 17.9518 18.1527 18.1527 20.4087 20.4087 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 0.9716 0.9716 0.0023 0.0023 0.0001 0.0001 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 = 0.1429-0.0000-0.0000 ( 4449 PWs) bands (ev): -75.2104 -75.2104 -75.1952 -75.1952 -62.0300 -62.0300 -61.8215 -61.8215 -40.9368 -40.9368 -40.8849 -40.8849 -39.3032 -39.3032 -39.2413 -39.2413 -39.0093 -39.0093 -38.9942 -38.9942 -31.8322 -31.8322 -31.5713 -31.5713 -30.6875 -30.6875 -30.5262 -30.5262 -30.3704 -30.3704 -30.3135 -30.3135 3.5011 3.5011 10.9652 10.9652 13.0188 13.0188 13.0538 13.0538 13.0764 13.0764 13.2647 13.2647 13.4166 13.4166 13.5847 13.5847 13.9850 13.9850 14.0182 14.0182 15.3265 15.3265 15.3393 15.3393 15.4197 15.4197 15.7199 15.7199 16.2474 16.2474 16.7509 16.7509 16.9284 16.9284 17.3810 17.3810 17.4571 17.4571 17.5033 17.5033 17.5878 17.5878 17.5882 17.5882 17.7410 17.7410 18.2758 18.2758 21.9892 21.9892 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 0.7757 0.7757 0.0000 0.0000 0.0000 0.0000 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 = 0.2857-0.0000-0.0000 ( 4440 PWs) bands (ev): -75.2105 -75.2105 -75.1946 -75.1946 -62.0293 -62.0293 -61.8202 -61.8202 -40.9367 -40.9367 -40.8849 -40.8849 -39.3030 -39.3030 -39.2413 -39.2413 -39.0091 -39.0091 -38.9942 -38.9942 -31.8328 -31.8328 -31.5722 -31.5722 -30.6882 -30.6882 -30.5264 -30.5264 -30.3717 -30.3717 -30.3137 -30.3137 3.8762 3.8762 10.9753 10.9753 12.3053 12.3053 12.6802 12.6802 12.7039 12.7039 13.5248 13.5248 13.6148 13.6148 13.6328 13.6328 14.1908 14.1908 14.2273 14.2273 15.1198 15.1198 15.4904 15.4904 15.5600 15.5600 15.7202 15.7202 15.9726 15.9726 16.5983 16.5983 16.7538 16.7538 16.9879 16.9879 17.0415 17.0415 17.1635 17.1635 17.6828 17.6828 18.0918 18.0918 18.1052 18.1052 18.2885 18.2885 21.5360 21.5360 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 0.0418 0.0418 0.0008 0.0008 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 = 0.4286-0.0000-0.0000 ( 4428 PWs) bands (ev): -75.2103 -75.2103 -75.1943 -75.1943 -62.0284 -62.0284 -61.8193 -61.8193 -40.9366 -40.9366 -40.8848 -40.8848 -39.3028 -39.3028 -39.2414 -39.2414 -39.0089 -39.0089 -38.9942 -38.9942 -31.8333 -31.8333 -31.5728 -31.5728 -30.6889 -30.6889 -30.5265 -30.5265 -30.3728 -30.3728 -30.3137 -30.3137 4.2384 4.2384 10.3607 10.3607 12.4550 12.4550 12.4794 12.4794 12.7044 12.7044 13.3279 13.3279 13.8387 13.8387 14.0364 14.0364 14.2954 14.2954 14.3360 14.3360 14.8596 14.8596 15.5424 15.5424 15.6459 15.6459 15.7659 15.7659 15.8061 15.8061 16.2879 16.2879 16.5415 16.5415 16.5951 16.5951 16.7570 16.7570 16.8555 16.8555 17.6464 17.6464 18.2894 18.2894 18.5359 18.5359 18.5596 18.5596 21.2757 21.2757 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 0.9986 0.9986 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1429 0.1429-0.0000 ( 4435 PWs) bands (ev): -75.2096 -75.2096 -75.1953 -75.1953 -62.0284 -62.0284 -61.8200 -61.8200 -40.9340 -40.9340 -40.8875 -40.8875 -39.2997 -39.2997 -39.2439 -39.2439 -39.0089 -39.0089 -38.9953 -38.9953 -31.8309 -31.8309 -31.5721 -31.5721 -30.6879 -30.6879 -30.5194 -30.5194 -30.3711 -30.3711 -30.3211 -30.3211 3.6310 3.6310 11.0720 11.0720 12.6115 12.6115 12.8186 12.8186 12.8691 12.8691 13.4018 13.4018 13.5108 13.5108 13.5202 13.5202 14.1154 14.1154 14.1393 14.1393 15.2000 15.2000 15.4591 15.4591 15.5434 15.5434 15.8626 15.8626 16.1932 16.1932 16.7972 16.7972 16.8400 16.8400 17.1821 17.1821 17.4235 17.4235 17.4849 17.4849 17.6505 17.6505 17.6727 17.6727 17.8303 17.8303 18.0634 18.0634 21.8663 21.8663 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 0.9996 0.9996 0.0000 0.0000 0.0000 0.0000 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 = 0.1429 0.2857-0.0000 ( 4430 PWs) bands (ev): -75.2076 -75.2076 -75.1971 -75.1971 -62.0275 -62.0275 -61.8200 -61.8200 -40.9266 -40.9266 -40.8946 -40.8946 -39.2904 -39.2904 -39.2517 -39.2517 -39.0078 -39.0078 -38.9984 -38.9984 -31.8281 -31.8281 -31.5739 -31.5739 -30.6891 -30.6891 -30.5019 -30.5019 -30.3728 -30.3728 -30.3405 -30.3405 3.9586 3.9586 10.8783 10.8783 12.0930 12.0930 12.5386 12.5386 12.5668 12.5668 13.5628 13.5628 13.7342 13.7342 13.7669 13.7669 14.3381 14.3381 14.3744 14.3744 14.9463 14.9463 15.6698 15.6698 15.7958 15.7958 15.8182 15.8182 16.0781 16.0781 16.6311 16.6311 16.8619 16.8619 17.0243 17.0243 17.1932 17.1932 17.3192 17.3192 17.4553 17.4553 17.5920 17.5920 17.9471 17.9471 17.9657 17.9657 21.4992 21.4992 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 0.9978 0.9978 0.0030 0.0030 0.0000 0.0000 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 = 0.2857-0.0000 0.1429 ( 4430 PWs) bands (ev): -75.2097 -75.2097 -75.1950 -75.1950 -62.0282 -62.0282 -61.8194 -61.8194 -40.9340 -40.9340 -40.8875 -40.8875 -39.2995 -39.2995 -39.2440 -39.2440 -39.0088 -39.0088 -38.9954 -38.9954 -31.8314 -31.8314 -31.5728 -31.5728 -30.6886 -30.6886 -30.5194 -30.5194 -30.3724 -30.3724 -30.3212 -30.3212 4.0059 4.0059 11.0603 11.0603 12.0177 12.0177 12.4529 12.4529 12.5468 12.5468 13.6124 13.6124 13.7210 13.7210 13.7506 13.7506 14.2603 14.2603 14.2970 14.2970 15.0668 15.0668 15.5190 15.5190 15.6288 15.6288 15.7271 15.7271 15.8684 15.8684 16.5307 16.5307 16.7104 16.7104 16.8891 16.8891 17.0298 17.0298 17.2905 17.2905 17.6621 17.6621 18.0205 18.0205 18.2010 18.2010 18.2705 18.2705 21.7991 21.7991 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 0.9842 0.9842 0.0020 0.0020 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 = 0.1429 0.4286-0.0000 ( 4432 PWs) bands (ev): -75.2045 -75.2045 -75.2004 -75.2004 -62.0274 -62.0274 -61.8211 -61.8211 -40.9163 -40.9163 -40.9049 -40.9049 -39.2774 -39.2774 -39.2635 -39.2635 -39.0056 -39.0056 -39.0022 -39.0022 -31.8258 -31.8258 -31.5754 -31.5754 -30.6901 -30.6901 -30.4841 -30.4841 -30.3743 -30.3743 -30.3597 -30.3597 4.2715 4.2715 10.1942 10.1942 12.1963 12.1963 12.3731 12.3731 12.7534 12.7534 13.4344 13.4344 14.0050 14.0050 14.1069 14.1069 14.4291 14.4291 14.5352 14.5352 14.6770 14.6770 15.4761 15.4761 15.9117 15.9117 16.0685 16.0685 16.1746 16.1746 16.4491 16.4491 16.6549 16.6549 16.8804 16.8804 16.9264 16.9264 17.0291 17.0291 17.2124 17.2124 17.5407 17.5407 17.9298 17.9298 18.1670 18.1670 21.4371 21.4371 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 0.9916 0.9916 0.8003 0.8003 0.0021 0.0021 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4286-0.0000 0.1429 ( 4432 PWs) bands (ev): -75.2099 -75.2099 -75.1950 -75.1950 -62.0287 -62.0287 -61.8198 -61.8198 -40.9340 -40.9340 -40.8875 -40.8875 -39.2994 -39.2994 -39.2442 -39.2442 -39.0087 -39.0087 -38.9956 -38.9956 -31.8319 -31.8319 -31.5734 -31.5734 -30.6892 -30.6892 -30.5195 -30.5195 -30.3734 -30.3734 -30.3213 -30.3213 4.3687 4.3687 10.3884 10.3884 11.9615 11.9615 12.3403 12.3403 12.7833 12.7833 13.4393 13.4393 13.9585 13.9585 14.1558 14.1558 14.3460 14.3460 14.4159 14.4159 14.8577 14.8577 15.3846 15.3846 15.4905 15.4905 15.7561 15.7561 15.8404 15.8404 16.2487 16.2487 16.5567 16.5567 16.7063 16.7063 16.7561 16.7561 16.9735 16.9735 17.5975 17.5975 18.0559 18.0559 18.4962 18.4962 18.6848 18.6848 21.6800 21.6800 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 0.1119 0.1119 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2857 0.2857-0.0000 ( 4452 PWs) bands (ev): -75.2079 -75.2079 -75.1981 -75.1981 -62.0300 -62.0300 -61.8228 -61.8228 -40.9270 -40.9270 -40.8947 -40.8947 -39.2905 -39.2905 -39.2520 -39.2520 -39.0079 -39.0079 -38.9988 -38.9988 -31.8284 -31.8284 -31.5744 -31.5744 -30.6896 -30.6896 -30.5019 -30.5019 -30.3740 -30.3740 -30.3405 -30.3405 4.3343 4.3343 10.9576 10.9576 11.2600 11.2600 12.2909 12.2909 12.5272 12.5272 13.8751 13.8751 13.9363 13.9363 13.9589 13.9589 14.4295 14.4295 14.4472 14.4472 14.9046 14.9046 15.3632 15.3632 15.6192 15.6192 15.8095 15.8095 15.8653 15.8653 16.3522 16.3522 16.6227 16.6227 16.9241 16.9241 17.0023 17.0023 17.1658 17.1658 17.5167 17.5167 17.6789 17.6789 18.2110 18.2110 18.5492 18.5492 20.7637 20.7637 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 0.8261 0.8261 0.0150 0.0150 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 = 0.2857 0.4286-0.0000 ( 4440 PWs) bands (ev): -75.2045 -75.2045 -75.2010 -75.2010 -62.0285 -62.0285 -61.8222 -61.8222 -40.9166 -40.9166 -40.9050 -40.9050 -39.2776 -39.2776 -39.2638 -39.2638 -39.0059 -39.0059 -39.0025 -39.0025 -31.8258 -31.8258 -31.5757 -31.5757 -30.6903 -30.6903 -30.4839 -30.4839 -30.3752 -30.3752 -30.3596 -30.3596 4.6511 4.6511 10.2095 10.2095 11.2295 11.2295 12.1281 12.1281 12.9822 12.9822 13.8033 13.8033 14.2003 14.2003 14.2666 14.2666 14.4795 14.4795 14.5929 14.5929 14.7462 14.7462 15.1099 15.1099 15.5362 15.5362 15.8650 15.8650 16.2114 16.2114 16.2315 16.2315 16.5384 16.5384 16.7909 16.7909 16.8354 16.8354 17.1639 17.1639 17.2095 17.2095 17.6036 17.6036 18.0316 18.0316 18.8068 18.8068 20.2208 20.2208 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 0.9997 0.9997 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 = 0.4286-0.0000 0.2857 ( 4440 PWs) bands (ev): -75.2077 -75.2077 -75.1977 -75.1977 -62.0291 -62.0291 -61.8217 -61.8217 -40.9270 -40.9270 -40.8947 -40.8947 -39.2905 -39.2905 -39.2521 -39.2521 -39.0079 -39.0079 -38.9989 -38.9989 -31.8286 -31.8286 -31.5748 -31.5748 -30.6900 -30.6900 -30.5018 -30.5018 -30.3748 -30.3748 -30.3404 -30.3404 4.7009 4.7009 10.4234 10.4234 10.9691 10.9691 12.1142 12.1142 13.0112 13.0112 13.7538 13.7538 14.1831 14.1831 14.3434 14.3434 14.4368 14.4368 14.6001 14.6001 14.8358 14.8358 15.0332 15.0332 15.3586 15.3586 15.6997 15.6997 16.0193 16.0193 16.1046 16.1046 16.4589 16.4589 16.6809 16.6809 16.8865 16.8865 17.1802 17.1802 17.5229 17.5229 17.6636 17.6636 18.3931 18.3931 18.9996 18.9996 20.2256 20.2256 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 0.9869 0.9869 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 = 0.4286 0.4286-0.0000 ( 4442 PWs) bands (ev): -75.2045 -75.2045 -75.2011 -75.2011 -62.0289 -62.0289 -61.8226 -61.8226 -40.9167 -40.9167 -40.9051 -40.9051 -39.2777 -39.2777 -39.2640 -39.2640 -39.0061 -39.0061 -39.0027 -39.0027 -31.8259 -31.8259 -31.5759 -31.5759 -30.6906 -30.6906 -30.4837 -30.4837 -30.3759 -30.3759 -30.3595 -30.3595 5.0249 5.0249 10.1990 10.1990 10.4263 10.4263 11.9642 11.9642 13.3835 13.3835 14.1205 14.1205 14.2902 14.2902 14.3717 14.3717 14.4769 14.4769 14.6907 14.6907 14.8058 14.8058 14.9769 14.9769 15.3421 15.3421 15.5693 15.5693 15.9284 15.9284 16.2834 16.2834 16.4211 16.4211 16.6770 16.6770 16.7287 16.7287 16.9496 16.9496 17.4175 17.4175 17.8789 17.8789 18.2190 18.2190 19.1415 19.1415 19.2576 19.2576 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 0.4211 0.4211 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2857 0.1429 0.1429 ( 4444 PWs) bands (ev): -75.2094 -75.2094 -75.1961 -75.1961 -62.0296 -62.0296 -61.8213 -61.8213 -40.9320 -40.9320 -40.8898 -40.8898 -39.2971 -39.2971 -39.2462 -39.2462 -39.0106 -39.0106 -38.9945 -38.9945 -31.8305 -31.8305 -31.5736 -31.5736 -30.6896 -30.6896 -30.5139 -30.5139 -30.3731 -30.3731 -30.3264 -30.3264 4.1358 4.1358 11.1216 11.1216 11.8895 11.8895 11.9940 11.9940 12.5345 12.5345 13.7118 13.7118 13.8591 13.8591 13.8939 13.8939 14.1925 14.1925 14.3989 14.3989 15.0890 15.0890 15.4178 15.4178 15.6495 15.6495 15.7425 15.7425 15.8577 15.8577 16.3661 16.3661 16.7683 16.7683 16.8089 16.8089 17.0587 17.0587 17.2232 17.2232 17.6042 17.6042 17.8119 17.8119 18.3513 18.3513 18.4755 18.4755 22.0256 22.0256 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 0.0002 0.0002 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 = 0.4286 0.1429 0.1429 ( 4427 PWs) bands (ev): -75.2089 -75.2089 -75.1958 -75.1958 -62.0279 -62.0279 -61.8197 -61.8197 -40.9319 -40.9319 -40.8896 -40.8896 -39.2969 -39.2969 -39.2462 -39.2462 -39.0106 -39.0106 -38.9946 -38.9946 -31.8308 -31.8308 -31.5741 -31.5741 -30.6901 -30.6901 -30.5139 -30.5139 -30.3740 -30.3740 -30.3263 -30.3263 4.5000 4.5000 10.3926 10.3926 11.7839 11.7839 11.9453 11.9453 12.8554 12.8554 13.5547 13.5547 14.0953 14.0953 14.2742 14.2742 14.3893 14.3893 14.4680 14.4680 14.8776 14.8776 15.2407 15.2407 15.3859 15.3859 15.7469 15.7469 15.8849 15.8849 16.1189 16.1189 16.5978 16.5978 16.7239 16.7239 16.9039 16.9039 17.0083 17.0083 17.5604 17.5604 17.8906 17.8906 18.3426 18.3426 18.9941 18.9941 21.9844 21.9844 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 0.9545 0.9545 0.0097 0.0097 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2857 0.2857 0.1429 ( 4427 PWs) bands (ev): -75.2069 -75.2069 -75.1978 -75.1978 -62.0274 -62.0274 -61.8203 -61.8203 -40.9260 -40.9260 -40.8957 -40.8957 -39.2903 -39.2903 -39.2518 -39.2518 -39.0139 -39.0139 -38.9928 -38.9928 -31.8282 -31.8282 -31.5754 -31.5754 -30.6917 -30.6917 -30.5004 -30.5004 -30.3735 -30.3735 -30.3398 -30.3398 4.4662 4.4662 10.9393 10.9393 11.1858 11.1858 11.8011 11.8011 12.6410 12.6410 13.9805 13.9805 14.0619 14.0619 14.1383 14.1383 14.3959 14.3959 14.4432 14.4432 14.9972 14.9972 15.3128 15.3128 15.4867 15.4867 15.7713 15.7713 16.0059 16.0059 16.1532 16.1532 16.7030 16.7030 16.8834 16.8834 16.9998 16.9998 17.0659 17.0659 17.5435 17.5435 17.5907 17.5907 18.3767 18.3767 18.8147 18.8147 21.0365 21.0365 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 0.9896 0.9896 0.0179 0.0179 0.0001 0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2857 0.4286 0.1429 ( 4439 PWs) bands (ev): -75.2043 -75.2043 -75.2011 -75.2011 -62.0284 -62.0284 -61.8221 -61.8221 -40.9186 -40.9186 -40.9034 -40.9034 -39.2828 -39.2828 -39.2585 -39.2585 -39.0163 -39.0163 -38.9919 -38.9919 -31.8264 -31.8264 -31.5769 -31.5769 -30.6933 -30.6933 -30.4883 -30.4883 -30.3705 -30.3705 -30.3554 -30.3554 4.7858 4.7858 10.1735 10.1735 11.1292 11.1292 11.7222 11.7222 13.0334 13.0334 13.9008 13.9008 14.2524 14.2524 14.4051 14.4051 14.5204 14.5204 14.6809 14.6809 14.8580 14.8580 15.0694 15.0694 15.3951 15.3951 15.8186 15.8186 15.9885 15.9885 16.2166 16.2166 16.6181 16.6181 16.8215 16.8215 16.9040 16.9040 17.1524 17.1524 17.3825 17.3825 17.5128 17.5128 17.9323 17.9323 19.2166 19.2166 20.3596 20.3596 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 0.9999 0.9999 0.9541 0.9541 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 = 0.4286 0.1429 0.2857 ( 4439 PWs) bands (ev): -75.2072 -75.2072 -75.1981 -75.1981 -62.0289 -62.0289 -61.8217 -61.8217 -40.9262 -40.9262 -40.8958 -40.8958 -39.2904 -39.2904 -39.2520 -39.2520 -39.0141 -39.0141 -38.9930 -38.9930 -31.8284 -31.8284 -31.5757 -31.5757 -30.6920 -30.6920 -30.5003 -30.5003 -30.3742 -30.3742 -30.3398 -30.3398 4.8359 4.8359 10.3785 10.3785 10.8841 10.8841 11.6989 11.6989 13.0615 13.0615 13.8349 13.8349 14.3101 14.3101 14.4199 14.4199 14.5574 14.5574 14.6325 14.6325 14.8909 14.8909 15.0130 15.0130 15.2721 15.2721 15.6726 15.6726 15.8887 15.8887 16.0519 16.0519 16.6075 16.6075 16.7327 16.7327 16.9126 16.9126 17.1502 17.1502 17.4908 17.4908 17.6581 17.6581 18.3070 18.3070 19.2858 19.2858 20.3989 20.3989 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 0.9170 0.9170 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 = 0.4286 0.4286 0.1429 ( 4435 PWs) bands (ev): -75.2043 -75.2043 -75.2009 -75.2009 -62.0280 -62.0280 -61.8217 -61.8217 -40.9187 -40.9187 -40.9035 -40.9035 -39.2830 -39.2830 -39.2586 -39.2586 -39.0165 -39.0165 -38.9920 -38.9920 -31.8264 -31.8264 -31.5771 -31.5771 -30.6934 -30.6934 -30.4881 -30.4881 -30.3710 -30.3710 -30.3554 -30.3554 5.1659 5.1659 10.1327 10.1327 10.3511 10.3511 11.5636 11.5636 13.3422 13.3422 14.1028 14.1028 14.2791 14.2791 14.5544 14.5544 14.6520 14.6520 14.7560 14.7560 14.9642 14.9642 15.0699 15.0699 15.2809 15.2809 15.5401 15.5401 15.7223 15.7223 16.2392 16.2392 16.5152 16.5152 16.7234 16.7234 16.7812 16.7812 17.2244 17.2244 17.3383 17.3383 17.8193 17.8193 18.2041 18.2041 19.0793 19.0793 19.6080 19.6080 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 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 = 0.4286 0.2857 0.2857 ( 4441 PWs) bands (ev): -75.2061 -75.2061 -75.1994 -75.1994 -62.0289 -62.0289 -61.8221 -61.8221 -40.9243 -40.9243 -40.8985 -40.8985 -39.2904 -39.2904 -39.2516 -39.2516 -39.0217 -39.0217 -38.9861 -38.9861 -31.8279 -31.8279 -31.5779 -31.5779 -30.6963 -30.6963 -30.4979 -30.4979 -30.3696 -30.3696 -30.3412 -30.3412 5.1852 5.1852 10.2732 10.2732 10.6169 10.6169 10.9101 10.9101 13.1643 13.1643 13.9761 13.9761 14.3763 14.3763 14.4924 14.4924 14.8245 14.8245 14.9431 14.9431 15.0058 15.0058 15.1042 15.1042 15.2789 15.2789 15.5955 15.5955 15.6529 15.6529 16.0118 16.0118 16.7706 16.7706 16.8113 16.8113 16.9065 16.9065 17.2289 17.2289 17.4600 17.4600 17.6390 17.6390 18.2903 18.2903 19.4147 19.4147 20.4284 20.4284 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 0.9999 0.9999 0.9453 0.9453 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 = 0.4286 0.4286 0.2857 ( 4463 PWs) bands (ev): -75.2046 -75.2046 -75.2021 -75.2021 -62.0310 -62.0310 -61.8247 -61.8247 -40.9226 -40.9226 -40.9012 -40.9012 -39.2904 -39.2904 -39.2515 -39.2515 -39.0261 -39.0261 -38.9824 -38.9824 -31.8275 -31.8275 -31.5797 -31.5797 -30.6997 -30.6997 -30.4970 -30.4970 -30.3599 -30.3599 -30.3479 -30.3479 5.5352 5.5352 9.9913 9.9913 10.1913 10.1913 10.6798 10.6798 13.2333 13.2333 14.0942 14.0942 14.2678 14.2678 14.4451 14.4451 15.0465 15.0465 15.1266 15.1266 15.2612 15.2612 15.3335 15.3335 15.4758 15.4758 15.5463 15.5463 15.5992 15.5992 15.9703 15.9703 16.7524 16.7524 16.9014 16.9014 16.9417 16.9417 17.3411 17.3411 17.4684 17.4684 17.6685 17.6685 18.1479 18.1479 18.7980 18.7980 20.0796 20.0796 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 0.9617 0.9617 0.5666 0.5666 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 16.9453 ev ! total energy = -984.05297684 Ry Harris-Foulkes estimate = -984.05297684 Ry estimated scf accuracy < 6.7E-10 Ry The total energy is the sum of the following terms: one-electron contribution = -462.11240150 Ry hartree contribution = 267.69434140 Ry xc contribution = -107.82606785 Ry ewald contribution = -681.80822078 Ry smearing contrib. (-TS) = -0.00062811 Ry convergence has been achieved in 16 iterations Writing output data file Mn2Co2C.save init_run : 2.14s CPU 2.66s WALL ( 1 calls) electrons : 101.81s CPU 105.13s WALL ( 1 calls) Called by init_run: wfcinit : 2.04s CPU 2.20s WALL ( 1 calls) potinit : 0.02s CPU 0.02s WALL ( 1 calls) Called by electrons: c_bands : 87.98s CPU 90.78s WALL ( 16 calls) sum_band : 13.10s CPU 13.26s WALL ( 16 calls) v_of_rho : 0.04s CPU 0.05s WALL ( 17 calls) v_h : 0.00s CPU 0.00s WALL ( 17 calls) v_xc : 0.04s CPU 0.04s WALL ( 17 calls) newd : 0.63s CPU 0.63s WALL ( 17 calls) mix_rho : 0.04s CPU 0.04s WALL ( 16 calls) Called by c_bands: init_us_2 : 0.26s CPU 0.32s WALL ( 1320 calls) cegterg : 83.94s CPU 85.14s WALL ( 640 calls) Called by sum_band: sum_band:bec : 0.15s CPU 0.14s WALL ( 640 calls) addusdens : 0.04s CPU 0.03s WALL ( 16 calls) Called by *egterg: h_psi : 59.04s CPU 59.94s WALL ( 1987 calls) s_psi : 1.30s CPU 1.36s WALL ( 1987 calls) g_psi : 0.08s CPU 0.11s WALL ( 1307 calls) cdiaghg : 17.58s CPU 17.51s WALL ( 1947 calls) cegterg:over : 2.88s CPU 2.92s WALL ( 1307 calls) cegterg:upda : 1.88s CPU 1.98s WALL ( 1307 calls) cegterg:last : 0.88s CPU 0.99s WALL ( 640 calls) cdiaghg:chol : 1.09s CPU 1.03s WALL ( 1947 calls) cdiaghg:inve : 0.62s CPU 0.66s WALL ( 1947 calls) cdiaghg:para : 1.13s CPU 1.22s WALL ( 3894 calls) Called by h_psi: h_psi:vloc : 51.19s CPU 52.14s WALL ( 1987 calls) h_psi:vnl : 7.70s CPU 7.64s WALL ( 1987 calls) add_vuspsi : 4.18s CPU 4.09s WALL ( 1987 calls) General routines calbec : 4.82s CPU 4.86s WALL ( 2627 calls) fft : 0.09s CPU 0.10s WALL ( 511 calls) ffts : 0.03s CPU 0.03s WALL ( 132 calls) fftw : 58.84s CPU 59.95s WALL ( 594344 calls) interpolate : 0.05s CPU 0.05s WALL ( 132 calls) Parallel routines fft_scatter : 19.81s CPU 20.38s WALL ( 594987 calls) PWSCF : 1m47.36s CPU 1m54.19s WALL This run was terminated on: 16:53: 7 5Jan2017 =------------------------------------------------------------------------------= JOB DONE. =------------------------------------------------------------------------------=