Program PWSCF v.5.3.0 (svn rev. 11974) starts on 24Dec2016 at 19:24:21 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 file F.rel-pbe-n-rrkjus_psl.1.0.0.UPF: wavefunction(s) 2S renormalized file K.rel-pbe-spn-rrkjus_psl.1.0.0.UPF: wavefunction(s) 3S renormalized 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 86 86 23 3192 3192 459 Max 87 87 24 3196 3196 464 Sum 3115 3115 859 114955 114955 16625 bravais-lattice index = 14 lattice parameter (alat) = 10.4788 a.u. unit-cell volume = 813.6114 (a.u.)^3 number of atoms/cell = 10 number of atomic types = 4 number of electrons = 66.00 number of Kohn-Sham states= 80 kinetic-energy cutoff = 103.0000 Ry charge density cutoff = 412.0000 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)= 10.478779 celldm(2)= 1.000000 celldm(3)= 1.000000 celldm(4)= 0.500000 celldm(5)= 0.500000 celldm(6)= 0.500000 crystal axes: (cart. coord. in units of alat) a(1) = ( 1.000000 0.000000 0.000000 ) a(2) = ( 0.500000 0.866025 0.000000 ) a(3) = ( 0.500000 0.288675 0.816497 ) reciprocal axes: (cart. coord. in units 2 pi/alat) b(1) = ( 1.000000 -0.577350 -0.408248 ) b(2) = ( 0.000000 1.154701 -0.408248 ) b(3) = ( 0.000000 0.000000 1.224745 ) PseudoPot. # 1 for Li read from file: /users/gautes/Pseudo/Li.rel-pbe-s-rrkjus_psl.1.0.0.UPF MD5 check sum: 9da6379fed0e9079eb53e17c51ce5ca0 Pseudo is Ultrasoft, Zval = 3.0 Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9656 Using radial grid of 1017 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 F read from file: /users/gautes/Pseudo/F.rel-pbe-n-rrkjus_psl.1.0.0.UPF MD5 check sum: ce20c52fa94def3fe434d52ed9f7ea44 Pseudo is Ultrasoft + core correction, Zval = 7.0 Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9656 Using radial grid of 1105 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. # 3 for K read from file: /users/gautes/Pseudo/K.rel-pbe-spn-rrkjus_psl.1.0.0.UPF MD5 check sum: 3dd1b7807415f540a701f2a402ca1bb0 Pseudo is Ultrasoft + core correction, Zval = 9.0 Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9656 Using radial grid of 1165 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 Q(r) pseudized with 0 coefficients PseudoPot. # 4 for Al read from file: /users/gautes/Pseudo/Al.rel-pbe-n-rrkjus_psl.1.0.0.UPF MD5 check sum: d344aa71f13a435d235890da883ec65e Pseudo is Ultrasoft + core correction, Zval = 3.0 Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9656 Using radial grid of 1135 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 Q(r) pseudized with 0 coefficients atomic species valence mass pseudopotential Li 3.00 6.94100 Li( 1.00) F 7.00 18.99840 F( 1.00) K 9.00 39.09830 K( 1.00) Al 3.00 26.98150 Al( 1.00) 12 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 [1,0,0] cryst. s( 2) = ( 1 0 0 ) ( 1 -1 0 ) ( 1 0 -1 ) cart. s( 2) = ( 1.0000000 -0.0000000 0.0000000 ) ( 0.0000000 -1.0000000 0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) isym = 3 120 deg rotation - cryst. axis [0,0,1] cryst. s( 3) = ( -1 1 0 ) ( -1 0 0 ) ( -1 0 1 ) cart. s( 3) = ( -0.5000000 -0.8660254 -0.0000000 ) ( 0.8660254 -0.5000000 -0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) isym = 4 120 deg rotation - cryst. axis [0,0,-1] cryst. s( 4) = ( 0 -1 0 ) ( 1 -1 0 ) ( 0 -1 1 ) cart. s( 4) = ( -0.5000000 0.8660254 0.0000000 ) ( -0.8660254 -0.5000000 -0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) isym = 5 180 deg rotation - cryst. axis [0,1,0] cryst. s( 5) = ( 0 -1 0 ) ( -1 0 0 ) ( 0 0 -1 ) cart. s( 5) = ( -0.5000000 -0.8660254 -0.0000000 ) ( -0.8660254 0.5000000 0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) isym = 6 180 deg rotation - cryst. axis [1,1,0] cryst. s( 6) = ( -1 1 0 ) ( 0 1 0 ) ( 0 1 -1 ) cart. s( 6) = ( -0.5000000 0.8660254 0.0000000 ) ( 0.8660254 0.5000000 0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) isym = 7 inversion cryst. s( 7) = ( -1 0 0 ) ( 0 -1 0 ) ( 0 0 -1 ) cart. s( 7) = ( -1.0000000 0.0000000 0.0000000 ) ( 0.0000000 -1.0000000 0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) isym = 8 inv. 180 deg rotation - cart. axis [1,0,0] cryst. s( 8) = ( -1 0 0 ) ( -1 1 0 ) ( -1 0 1 ) cart. s( 8) = ( -1.0000000 0.0000000 0.0000000 ) ( 0.0000000 1.0000000 -0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) isym = 9 inv. 120 deg rotation - cryst. axis [0,0,1] cryst. s( 9) = ( 1 -1 0 ) ( 1 0 0 ) ( 1 0 -1 ) cart. s( 9) = ( 0.5000000 0.8660254 0.0000000 ) ( -0.8660254 0.5000000 0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) isym = 10 inv. 120 deg rotation - cryst. axis [0,0,-1] cryst. s(10) = ( 0 1 0 ) ( -1 1 0 ) ( 0 1 -1 ) cart. s(10) = ( 0.5000000 -0.8660254 0.0000000 ) ( 0.8660254 0.5000000 0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) isym = 11 inv. 180 deg rotation - cryst. axis [0,1,0] cryst. s(11) = ( 0 1 0 ) ( 1 0 0 ) ( 0 0 1 ) cart. s(11) = ( 0.5000000 0.8660254 0.0000000 ) ( 0.8660254 -0.5000000 -0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) isym = 12 inv. 180 deg rotation - cryst. axis [1,1,0] cryst. s(12) = ( 1 -1 0 ) ( 0 -1 0 ) ( 0 -1 1 ) cart. s(12) = ( 0.5000000 -0.8660254 -0.0000000 ) ( -0.8660254 -0.5000000 -0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) double point group D_3d (-3m) there are 12 classes and 6 irreducible representations the character table: E -E 2C3 -2C3 3C2' -3C2' i -i 2S6 -2S6 3s_v -3s_v G_4+ 2.00 -2.00 1.00 -1.00 0.00 0.00 2.00 -2.00 1.00 -1.00 0.00 0.00 G_5+ 1.00 -1.00 -1.00 1.00 0.00 0.00 1.00 -1.00 -1.00 1.00 0.00 0.00 G_6+ 1.00 -1.00 -1.00 1.00 0.00 0.00 1.00 -1.00 -1.00 1.00 0.00 0.00 G_4- 2.00 -2.00 1.00 -1.00 0.00 0.00 -2.00 2.00 -1.00 1.00 0.00 0.00 G_5- 1.00 -1.00 -1.00 1.00 0.00 0.00 -1.00 1.00 1.00 -1.00 0.00 0.00 G_6- 1.00 -1.00 -1.00 1.00 0.00 0.00 -1.00 1.00 1.00 -1.00 0.00 0.00 imaginary part E -E 2C3 -2C3 3C2' -3C2' i -i 2S6 -2S6 3s_v -3s_v G_4+ 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 G_5+ 0.00 0.00 0.00 0.00 1.00 -1.00 0.00 0.00 0.00 0.00 1.00 -1.00 G_6+ 0.00 0.00 0.00 0.00 -1.00 1.00 0.00 0.00 0.00 0.00 -1.00 1.00 G_4- 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 G_5- 0.00 0.00 0.00 0.00 1.00 -1.00 0.00 0.00 0.00 0.00 -1.00 1.00 G_6- 0.00 0.00 0.00 0.00 -1.00 1.00 0.00 0.00 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 2C3 3 4 120 deg rotation - cryst. axis [0,0,1] -2C3 -3 -4 120 deg rotation - cryst. axis [0,0,1] E 3C2' 2 5 -6 180 deg rotation - cart. axis [1,0,0] 3C2' 6 -5 -2 180 deg rotation - cryst. axis [1,1,0] i 7 inversion -i -7 inversion E 2S6 9 10 inv. 120 deg rotation - cryst. axis [0,0,1] -2S6 -9 -10 inv. 120 deg rotation - cryst. axis [0,0,1] E 3s_v 8 11 -12 inv. 180 deg rotation - cart. axis [1,0,0] 3s_v 12 -11 -8 inv. 180 deg rotation - cryst. axis [1,1,0] Cartesian axes number of k points= 32 Fermi-Dirac smearing, width (Ry)= 0.0010 cart. coord. in units 2pi/alat k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0046296 k( 2) = ( 0.0000000 0.0000000 0.2041241), wk = 0.0092593 k( 3) = ( 0.0000000 0.0000000 0.4082483), wk = 0.0092593 k( 4) = ( 0.0000000 0.0000000 -0.6123724), wk = 0.0046296 k( 5) = ( 0.0000000 0.1924501 -0.0680414), wk = 0.0277778 k( 6) = ( 0.0000000 0.1924501 0.1360828), wk = 0.0277778 k( 7) = ( 0.0000000 0.1924501 0.3402069), wk = 0.0277778 k( 8) = ( 0.0000000 0.1924501 -0.6804138), wk = 0.0277778 k( 9) = ( 0.0000000 0.1924501 -0.4762897), wk = 0.0277778 k( 10) = ( 0.0000000 0.1924501 -0.2721655), wk = 0.0277778 k( 11) = ( 0.0000000 0.3849002 -0.1360828), wk = 0.0277778 k( 12) = ( 0.0000000 0.3849002 0.0680414), wk = 0.0277778 k( 13) = ( 0.0000000 0.3849002 0.2721655), wk = 0.0277778 k( 14) = ( 0.0000000 0.3849002 -0.7484552), wk = 0.0277778 k( 15) = ( 0.0000000 0.3849002 -0.5443311), wk = 0.0277778 k( 16) = ( 0.0000000 0.3849002 -0.3402069), wk = 0.0277778 k( 17) = ( 0.0000000 -0.5773503 0.2041241), wk = 0.0138889 k( 18) = ( 0.0000000 -0.5773503 0.4082483), wk = 0.0277778 k( 19) = ( 0.0000000 -0.5773503 0.6123724), wk = 0.0277778 k( 20) = ( 0.0000000 -0.5773503 -0.4082483), wk = 0.0138889 k( 21) = ( 0.1666667 0.2886751 -0.2041241), wk = 0.0555556 k( 22) = ( 0.1666667 0.2886751 0.0000000), wk = 0.0277778 k( 23) = ( 0.1666667 0.2886751 -0.8164966), wk = 0.0555556 k( 24) = ( 0.1666667 0.2886751 -0.6123724), wk = 0.0277778 k( 25) = ( 0.1666667 -0.6735753 0.1360828), wk = 0.0555556 k( 26) = ( 0.1666667 -0.6735753 0.3402069), wk = 0.0555556 k( 27) = ( 0.1666667 -0.6735753 0.5443311), wk = 0.0555556 k( 28) = ( 0.1666667 -0.6735753 -0.4762897), wk = 0.0555556 k( 29) = ( 0.1666667 -0.6735753 -0.2721655), wk = 0.0555556 k( 30) = ( 0.1666667 -0.6735753 -0.0680414), wk = 0.0555556 k( 31) = ( 0.3333333 -0.5773503 -0.0000000), wk = 0.0277778 k( 32) = ( 0.3333333 -0.5773503 0.2041241), wk = 0.0277778 cryst. coord. k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0046296 k( 2) = ( 0.0000000 0.0000000 0.1666667), wk = 0.0092593 k( 3) = ( 0.0000000 0.0000000 0.3333333), wk = 0.0092593 k( 4) = ( 0.0000000 0.0000000 -0.5000000), wk = 0.0046296 k( 5) = ( 0.0000000 0.1666667 0.0000000), wk = 0.0277778 k( 6) = ( 0.0000000 0.1666667 0.1666667), wk = 0.0277778 k( 7) = ( 0.0000000 0.1666667 0.3333333), wk = 0.0277778 k( 8) = ( 0.0000000 0.1666667 -0.5000000), wk = 0.0277778 k( 9) = ( 0.0000000 0.1666667 -0.3333333), wk = 0.0277778 k( 10) = ( 0.0000000 0.1666667 -0.1666667), wk = 0.0277778 k( 11) = ( 0.0000000 0.3333333 0.0000000), wk = 0.0277778 k( 12) = ( 0.0000000 0.3333333 0.1666667), wk = 0.0277778 k( 13) = ( 0.0000000 0.3333333 0.3333333), wk = 0.0277778 k( 14) = ( 0.0000000 0.3333333 -0.5000000), wk = 0.0277778 k( 15) = ( 0.0000000 0.3333333 -0.3333333), wk = 0.0277778 k( 16) = ( 0.0000000 0.3333333 -0.1666667), wk = 0.0277778 k( 17) = ( 0.0000000 -0.5000000 -0.0000000), wk = 0.0138889 k( 18) = ( 0.0000000 -0.5000000 0.1666667), wk = 0.0277778 k( 19) = ( 0.0000000 -0.5000000 0.3333333), wk = 0.0277778 k( 20) = ( 0.0000000 -0.5000000 -0.5000000), wk = 0.0138889 k( 21) = ( 0.1666667 0.3333333 0.0000000), wk = 0.0555556 k( 22) = ( 0.1666667 0.3333333 0.1666667), wk = 0.0277778 k( 23) = ( 0.1666667 0.3333333 -0.5000000), wk = 0.0555556 k( 24) = ( 0.1666667 0.3333333 -0.3333333), wk = 0.0277778 k( 25) = ( 0.1666667 -0.5000000 0.0000000), wk = 0.0555556 k( 26) = ( 0.1666667 -0.5000000 0.1666667), wk = 0.0555556 k( 27) = ( 0.1666667 -0.5000000 0.3333333), wk = 0.0555556 k( 28) = ( 0.1666667 -0.5000000 -0.5000000), wk = 0.0555556 k( 29) = ( 0.1666667 -0.5000000 -0.3333333), wk = 0.0555556 k( 30) = ( 0.1666667 -0.5000000 -0.1666667), wk = 0.0555556 k( 31) = ( 0.3333333 -0.3333333 0.0000000), wk = 0.0277778 k( 32) = ( 0.3333333 -0.3333333 0.1666667), wk = 0.0277778 Dense grid: 114955 G-vectors FFT dimensions: ( 72, 72, 72) Largest allocated arrays est. size (Mb) dimensions Kohn-Sham Wavefunctions 0.98 Mb ( 806, 80) NL pseudopotentials 1.23 Mb ( 403, 200) Each V/rho on FFT grid 0.16 Mb ( 10368) Each G-vector array 0.02 Mb ( 3193) G-vector shells 0.01 Mb ( 695) Largest temporary arrays est. size (Mb) dimensions Auxiliary wavefunctions 3.94 Mb ( 806, 320) Each subspace H/S matrix 0.10 Mb ( 80, 80) Each matrix 0.49 Mb ( 200, 2, 80) Arrays for rho mixing 1.27 Mb ( 10368, 8) Check: negative/imaginary core charge= -0.000001 0.000000 Initial potential from superposition of free atoms starting charge 65.95546, renormalised to 66.00000 Starting wfc are 98 randomized atomic wfcs total cpu time spent up to now is 7.6 secs per-process dynamical memory: 83.0 Mb Self-consistent Calculation iteration # 1 ecut= 103.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.00E-02, avg # of iterations = 8.1 total cpu time spent up to now is 23.9 secs total energy = -430.70720083 Ry Harris-Foulkes estimate = -431.38370858 Ry estimated scf accuracy < 0.93013424 Ry iteration # 2 ecut= 103.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.41E-03, avg # of iterations = 5.2 total cpu time spent up to now is 40.3 secs total energy = -430.94796152 Ry Harris-Foulkes estimate = -431.33204126 Ry estimated scf accuracy < 0.76916416 Ry iteration # 3 ecut= 103.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.17E-03, avg # of iterations = 2.0 total cpu time spent up to now is 52.5 secs total energy = -431.10931860 Ry Harris-Foulkes estimate = -431.10966718 Ry estimated scf accuracy < 0.00502606 Ry iteration # 4 ecut= 103.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 7.62E-06, avg # of iterations = 8.3 total cpu time spent up to now is 74.4 secs total energy = -431.11113456 Ry Harris-Foulkes estimate = -431.11128778 Ry estimated scf accuracy < 0.00032229 Ry iteration # 5 ecut= 103.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 4.88E-07, avg # of iterations = 2.0 total cpu time spent up to now is 86.5 secs total energy = -431.11117659 Ry Harris-Foulkes estimate = -431.11117926 Ry estimated scf accuracy < 0.00002421 Ry iteration # 6 ecut= 103.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.67E-08, avg # of iterations = 2.0 total cpu time spent up to now is 97.9 secs total energy = -431.11118044 Ry Harris-Foulkes estimate = -431.11117908 Ry estimated scf accuracy < 0.00000189 Ry iteration # 7 ecut= 103.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.87E-09, avg # of iterations = 3.0 total cpu time spent up to now is 111.6 secs total energy = -431.11118095 Ry Harris-Foulkes estimate = -431.11118113 Ry estimated scf accuracy < 0.00000035 Ry iteration # 8 ecut= 103.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 5.31E-10, avg # of iterations = 2.0 total cpu time spent up to now is 123.8 secs End of self-consistent calculation k = 0.0000 0.0000 0.0000 ( 14331 PWs) bands (ev): -39.2572 -39.2572 -23.1346 -23.1346 -23.0515 -23.0515 -18.3343 -18.3343 -17.6418 -17.6418 -17.6406 -17.6406 -17.6406 -17.6406 -17.3257 -17.3257 -17.3257 -17.3257 -7.0122 -7.0122 -6.8011 -6.8011 -6.7658 -6.7658 -6.7658 -6.7658 -6.5428 -6.5428 -6.5428 -6.5428 -2.2942 -2.2942 -0.6751 -0.6751 -0.6751 -0.6751 -0.6666 -0.6666 0.3803 0.3803 0.3803 0.3803 0.3805 0.3805 1.0740 1.0740 1.0740 1.0740 1.5869 1.5869 1.5869 1.5869 1.6166 1.6166 1.8585 1.8585 1.9268 1.9268 1.9268 1.9268 2.3110 2.3110 2.3438 2.3438 2.3438 2.3438 10.2058 10.2058 12.6451 12.6451 12.6451 12.6451 12.8750 12.8750 12.8768 12.8768 12.8768 12.8768 14.9018 14.9051 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 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.0000 0.2041 ( 14322 PWs) bands (ev): -39.2572 -39.2572 -23.1270 -23.1270 -23.0551 -23.0551 -18.3272 -18.3272 -17.6675 -17.6675 -17.6307 -17.6307 -17.6299 -17.6299 -17.3394 -17.3394 -17.3394 -17.3394 -6.9763 -6.9763 -6.7936 -6.7936 -6.7380 -6.7380 -6.7142 -6.7142 -6.5433 -6.5433 -6.5225 -6.5225 -2.2144 -2.2144 -0.7441 -0.7441 -0.5899 -0.5899 -0.5832 -0.5832 0.3189 0.3189 0.3991 0.3991 0.4031 0.4031 0.9931 0.9931 0.9939 0.9939 1.5083 1.5083 1.5250 1.5250 1.6335 1.6335 1.6890 1.6890 1.8664 1.8664 1.9057 1.9057 2.2436 2.2436 2.2719 2.2719 2.2976 2.2976 10.5485 10.5485 12.8507 12.8507 12.8508 12.8508 12.9693 12.9693 13.1341 13.1341 13.1351 13.1351 15.0109 15.0126 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 0.0000 0.0000 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 0.4082 ( 14344 PWs) bands (ev): -39.2572 -39.2572 -23.1076 -23.1076 -23.0662 -23.0662 -18.3107 -18.3107 -17.7225 -17.7225 -17.6057 -17.6057 -17.6048 -17.6048 -17.3704 -17.3704 -17.3703 -17.3703 -6.8979 -6.8979 -6.7912 -6.7912 -6.6707 -6.6707 -6.5956 -6.5956 -6.5557 -6.5557 -6.4864 -6.4864 -2.0375 -2.0375 -0.8914 -0.8914 -0.3685 -0.3685 -0.3597 -0.3597 0.2216 0.2216 0.4306 0.4306 0.4475 0.4475 0.7829 0.7829 0.7894 0.7894 1.2492 1.2492 1.3337 1.3337 1.3469 1.3469 1.7185 1.7185 1.8301 1.8301 1.8702 1.8702 2.1146 2.1146 2.1449 2.1449 2.1996 2.1996 11.3943 11.3943 12.9907 12.9907 13.3639 13.3639 13.3642 13.3642 13.7442 13.7442 13.7443 13.7443 15.0442 15.0445 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 0.0000 0.0000 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 0.0000-0.6124 ( 14398 PWs) bands (ev): -39.2572 -39.2572 -23.0852 -23.0852 -23.0844 -23.0844 -18.3009 -18.3009 -17.7514 -17.7514 -17.5903 -17.5903 -17.5894 -17.5894 -17.3887 -17.3887 -17.3886 -17.3886 -6.8316 -6.8316 -6.8199 -6.8199 -6.6087 -6.6087 -6.5901 -6.5901 -6.5053 -6.5053 -6.4941 -6.4941 -1.9380 -1.9380 -0.9682 -0.9682 -0.1996 -0.1996 -0.1891 -0.1891 0.2001 0.2001 0.4030 0.4030 0.4303 0.4303 0.6635 0.6635 0.6760 0.6760 0.9991 0.9991 1.2356 1.2356 1.2445 1.2445 1.7777 1.7777 1.8159 1.8159 1.8541 1.8541 2.0576 2.0576 2.0900 2.0900 2.1351 2.1351 12.1691 12.1691 12.6235 12.6235 13.7498 13.7499 13.7514 13.7514 14.1680 14.1680 14.1688 14.1688 15.0062 15.0064 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 0.0000 0.0000 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 0.1925-0.0680 ( 14322 PWs) bands (ev): -39.2572 -39.2572 -23.1270 -23.1270 -23.0551 -23.0551 -18.3272 -18.3272 -17.6675 -17.6675 -17.6307 -17.6307 -17.6299 -17.6299 -17.3394 -17.3394 -17.3394 -17.3394 -6.9763 -6.9763 -6.7936 -6.7936 -6.7380 -6.7380 -6.7142 -6.7142 -6.5433 -6.5433 -6.5225 -6.5225 -2.2144 -2.2144 -0.7441 -0.7441 -0.5899 -0.5899 -0.5832 -0.5832 0.3189 0.3189 0.3991 0.3991 0.4031 0.4031 0.9931 0.9931 0.9939 0.9939 1.5083 1.5083 1.5250 1.5250 1.6335 1.6335 1.6890 1.6890 1.8664 1.8664 1.9057 1.9057 2.2436 2.2436 2.2719 2.2719 2.2976 2.2976 10.5485 10.5485 12.8507 12.8507 12.8508 12.8508 12.9693 12.9693 13.1341 13.1341 13.1351 13.1351 15.0118 15.0125 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 0.0000 0.0000 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 0.1925 0.1361 ( 14320 PWs) bands (ev): -39.2572 -39.2572 -23.1249 -23.1249 -23.0558 -23.0558 -18.3247 -18.3247 -17.6471 -17.6471 -17.6463 -17.6463 -17.6376 -17.6376 -17.3635 -17.3635 -17.3234 -17.3234 -6.9659 -6.9659 -6.7893 -6.7893 -6.7304 -6.7304 -6.6964 -6.6964 -6.5327 -6.5327 -6.5250 -6.5250 -2.1839 -2.1839 -0.6553 -0.6553 -0.6470 -0.6470 -0.5915 -0.5915 0.2554 0.2554 0.4280 0.4280 0.4314 0.4314 0.8754 0.8754 1.0723 1.0723 1.5274 1.5274 1.5393 1.5393 1.5662 1.5662 1.6767 1.6767 1.8279 1.8279 1.8648 1.8648 2.1947 2.1947 2.2188 2.2188 2.3291 2.3291 10.6629 10.6629 12.8861 12.8861 12.9264 12.9264 13.1036 13.1036 13.1876 13.1876 13.1878 13.1878 15.0260 15.0274 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 0.0000 0.0000 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 0.1925 0.3402 ( 14336 PWs) bands (ev): -39.2572 -39.2572 -23.1106 -23.1106 -23.0630 -23.0630 -18.3107 -18.3107 -17.6921 -17.6921 -17.6393 -17.6393 -17.6090 -17.6090 -17.3981 -17.3981 -17.3354 -17.3354 -6.9056 -6.9056 -6.7803 -6.7803 -6.6786 -6.6786 -6.6028 -6.6028 -6.5348 -6.5348 -6.4951 -6.4951 -2.0272 -2.0272 -0.7664 -0.7664 -0.5478 -0.5478 -0.3734 -0.3734 0.1510 0.1510 0.4527 0.4527 0.4848 0.4848 0.6601 0.6601 0.9842 0.9842 1.3138 1.3138 1.3572 1.3572 1.4965 1.4965 1.6229 1.6229 1.7668 1.7668 1.8087 1.8087 2.0657 2.0657 2.0918 2.0918 2.2730 2.2730 11.3443 11.3443 13.2071 13.2071 13.2511 13.2511 13.3796 13.3796 13.6613 13.6613 13.6729 13.6729 14.9136 14.9137 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 0.0000 0.0000 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 0.1925-0.6804 ( 14357 PWs) bands (ev): -39.2572 -39.2572 -23.0909 -23.0909 -23.0772 -23.0772 -18.2973 -18.2973 -17.7340 -17.7340 -17.6124 -17.6124 -17.6040 -17.6040 -17.4038 -17.4038 -17.3665 -17.3665 -6.8361 -6.8361 -6.7968 -6.7968 -6.6090 -6.6090 -6.5622 -6.5622 -6.5113 -6.5113 -6.4852 -6.4852 -1.8846 -1.8846 -0.8787 -0.8787 -0.3204 -0.3204 -0.2387 -0.2387 0.1569 0.1569 0.3575 0.3575 0.4918 0.4918 0.5626 0.5626 0.7517 0.7517 1.1054 1.1054 1.2651 1.2651 1.3394 1.3394 1.6940 1.6940 1.7069 1.7069 1.7903 1.7903 1.9953 1.9953 2.0405 2.0405 2.1640 2.1640 12.2557 12.2557 12.9436 12.9436 13.7381 13.7381 13.7766 13.7766 14.0945 14.0945 14.1982 14.1982 14.7500 14.7502 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 0.0000 0.0000 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 0.1925-0.4763 ( 14366 PWs) bands (ev): -39.2572 -39.2572 -23.0967 -23.0967 -23.0728 -23.0728 -18.3007 -18.3007 -17.7260 -17.7260 -17.6316 -17.6316 -17.5901 -17.5901 -17.3884 -17.3884 -17.3728 -17.3728 -6.8539 -6.8539 -6.7920 -6.7920 -6.6257 -6.6257 -6.5538 -6.5538 -6.5416 -6.5416 -6.4834 -6.4834 -1.9245 -1.9245 -0.8549 -0.8549 -0.4390 -0.4390 -0.1973 -0.1973 0.1931 0.1931 0.3805 0.3805 0.4566 0.4566 0.5994 0.5994 0.7494 0.7494 1.1918 1.1918 1.2995 1.2995 1.3657 1.3657 1.6736 1.6736 1.6886 1.6886 1.8288 1.8288 2.0353 2.0353 2.0939 2.0939 2.1374 2.1374 11.9578 11.9578 13.1038 13.1038 13.5458 13.5458 13.7888 13.7888 13.8249 13.8249 14.1888 14.1888 14.7528 14.7528 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 0.0000 0.0000 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 0.1925-0.2722 ( 14343 PWs) bands (ev): -39.2572 -39.2572 -23.1158 -23.1158 -23.0606 -23.0606 -18.3165 -18.3165 -17.6846 -17.6846 -17.6491 -17.6491 -17.6018 -17.6018 -17.3722 -17.3722 -17.3435 -17.3435 -6.9275 -6.9275 -6.7859 -6.7859 -6.6959 -6.6959 -6.6434 -6.6434 -6.5386 -6.5386 -6.5038 -6.5038 -2.0959 -2.0959 -0.7540 -0.7540 -0.6200 -0.6200 -0.3858 -0.3858 0.2351 0.2351 0.4201 0.4201 0.4428 0.4428 0.7763 0.7763 0.9679 0.9679 1.3337 1.3337 1.5057 1.5057 1.5208 1.5208 1.6250 1.6250 1.7668 1.7668 1.8762 1.8762 2.1431 2.1431 2.1750 2.1750 2.2477 2.2477 11.0614 11.0614 13.0751 13.0751 13.2097 13.2097 13.2134 13.2134 13.3526 13.3526 13.5515 13.5515 15.0524 15.0528 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.3849-0.1361 ( 14344 PWs) bands (ev): -39.2572 -39.2572 -23.1076 -23.1076 -23.0662 -23.0662 -18.3107 -18.3107 -17.7225 -17.7225 -17.6057 -17.6057 -17.6048 -17.6048 -17.3704 -17.3704 -17.3703 -17.3703 -6.8979 -6.8979 -6.7912 -6.7912 -6.6707 -6.6707 -6.5956 -6.5956 -6.5557 -6.5557 -6.4864 -6.4864 -2.0375 -2.0375 -0.8914 -0.8914 -0.3685 -0.3685 -0.3597 -0.3597 0.2216 0.2216 0.4306 0.4306 0.4475 0.4475 0.7829 0.7829 0.7894 0.7894 1.2492 1.2492 1.3337 1.3337 1.3469 1.3469 1.7185 1.7185 1.8301 1.8301 1.8702 1.8702 2.1146 2.1146 2.1449 2.1449 2.1996 2.1996 11.3943 11.3943 12.9907 12.9907 13.3639 13.3640 13.3642 13.3642 13.7442 13.7442 13.7443 13.7443 15.0442 15.0444 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 0.0000 0.0000 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 0.3849 0.0680 ( 14336 PWs) bands (ev): -39.2572 -39.2572 -23.1106 -23.1106 -23.0630 -23.0630 -18.3107 -18.3107 -17.6921 -17.6921 -17.6393 -17.6393 -17.6090 -17.6090 -17.3981 -17.3981 -17.3354 -17.3354 -6.9056 -6.9056 -6.7803 -6.7803 -6.6786 -6.6786 -6.6028 -6.6028 -6.5348 -6.5348 -6.4951 -6.4951 -2.0272 -2.0272 -0.7664 -0.7664 -0.5478 -0.5478 -0.3734 -0.3734 0.1510 0.1510 0.4527 0.4527 0.4848 0.4848 0.6601 0.6601 0.9842 0.9842 1.3138 1.3138 1.3572 1.3572 1.4965 1.4965 1.6229 1.6229 1.7668 1.7668 1.8087 1.8087 2.0657 2.0657 2.0918 2.0918 2.2730 2.2730 11.3443 11.3443 13.2071 13.2071 13.2511 13.2511 13.3796 13.3796 13.6613 13.6613 13.6729 13.6729 14.9136 14.9139 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 0.0000 0.0000 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 0.3849 0.2722 ( 14340 PWs) bands (ev): -39.2572 -39.2572 -23.1051 -23.1051 -23.0642 -23.0642 -18.3016 -18.3016 -17.6582 -17.6582 -17.6575 -17.6575 -17.6342 -17.6342 -17.4396 -17.4396 -17.3188 -17.3188 -6.8802 -6.8802 -6.7646 -6.7646 -6.6604 -6.6604 -6.5414 -6.5414 -6.5121 -6.5121 -6.4892 -6.4892 -1.9043 -1.9043 -0.6162 -0.6162 -0.6006 -0.6006 -0.4003 -0.4003 -0.0029 -0.0029 0.4509 0.4509 0.5592 0.5592 0.5654 0.5654 1.0695 1.0695 1.2000 1.2000 1.4053 1.4053 1.4364 1.4364 1.4642 1.4642 1.7046 1.7046 1.7399 1.7399 1.9260 1.9260 1.9513 1.9513 2.3171 2.3171 11.7892 11.7892 13.3938 13.3938 13.4075 13.4075 13.5950 13.5950 14.0016 14.0017 14.0058 14.0058 14.5711 14.5713 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 0.0000 0.0000 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 0.3849-0.7485 ( 14371 PWs) bands (ev): -39.2572 -39.2572 -23.0942 -23.0942 -23.0709 -23.0709 -18.2906 -18.2906 -17.6904 -17.6904 -17.6482 -17.6482 -17.6289 -17.6289 -17.4456 -17.4456 -17.3313 -17.3313 -6.8379 -6.8379 -6.7651 -6.7651 -6.6182 -6.6182 -6.5181 -6.5181 -6.4831 -6.4831 -6.4766 -6.4766 -1.7724 -1.7724 -0.6797 -0.6797 -0.5084 -0.5084 -0.3113 -0.3113 -0.0387 -0.0387 0.3472 0.3472 0.5069 0.5069 0.6019 0.6019 0.9386 0.9386 1.0996 1.0996 1.3170 1.3170 1.4018 1.4018 1.5089 1.5089 1.6087 1.6087 1.7140 1.7140 1.8468 1.8468 1.8844 1.8844 2.2635 2.2635 12.5418 12.5418 13.5296 13.5296 13.6003 13.6003 13.7121 13.7121 14.0585 14.0585 14.4773 14.4773 14.6333 14.6333 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 0.0000 0.0000 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 0.3849-0.5443 ( 14411 PWs) bands (ev): -39.2572 -39.2572 -23.0827 -23.0827 -23.0825 -23.0825 -18.2897 -18.2897 -17.7128 -17.7128 -17.6464 -17.6464 -17.6160 -17.6160 -17.4055 -17.4055 -17.3644 -17.3644 -6.8062 -6.8062 -6.7951 -6.7951 -6.5738 -6.5738 -6.5577 -6.5577 -6.4961 -6.4961 -6.4725 -6.4725 -1.7826 -1.7826 -0.7431 -0.7431 -0.4426 -0.4426 -0.2978 -0.2978 0.1283 0.1283 0.2732 0.2732 0.5350 0.5350 0.5624 0.5624 0.6693 0.6693 1.3300 1.3300 1.3611 1.3611 1.3667 1.3667 1.4036 1.4036 1.5649 1.5649 1.7586 1.7586 1.8959 1.8959 1.9923 1.9923 2.1583 2.1583 12.8270 12.8270 13.2866 13.2866 13.4840 13.4840 13.8896 13.8896 14.1580 14.1580 14.3648 14.3648 14.8089 14.8090 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 0.0000 0.0000 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 0.3849-0.3402 ( 14366 PWs) bands (ev): -39.2572 -39.2572 -23.0967 -23.0967 -23.0728 -23.0728 -18.3007 -18.3007 -17.7260 -17.7260 -17.6316 -17.6316 -17.5901 -17.5901 -17.3884 -17.3884 -17.3728 -17.3728 -6.8539 -6.8539 -6.7920 -6.7920 -6.6257 -6.6257 -6.5538 -6.5538 -6.5416 -6.5416 -6.4834 -6.4834 -1.9245 -1.9245 -0.8549 -0.8549 -0.4390 -0.4390 -0.1973 -0.1973 0.1931 0.1931 0.3805 0.3805 0.4566 0.4566 0.5994 0.5994 0.7494 0.7494 1.1918 1.1918 1.2995 1.2995 1.3657 1.3657 1.6736 1.6736 1.6886 1.6886 1.8288 1.8288 2.0353 2.0353 2.0939 2.0939 2.1374 2.1374 11.9578 11.9578 13.1038 13.1038 13.5458 13.5458 13.7888 13.7888 13.8249 13.8249 14.1888 14.1888 14.7528 14.7528 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 0.0000 0.0000 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 = 0.0000-0.5774 0.2041 ( 14398 PWs) bands (ev): -39.2572 -39.2572 -23.0852 -23.0852 -23.0844 -23.0844 -18.3009 -18.3009 -17.7514 -17.7514 -17.5903 -17.5903 -17.5894 -17.5894 -17.3887 -17.3887 -17.3886 -17.3886 -6.8316 -6.8316 -6.8199 -6.8199 -6.6087 -6.6087 -6.5901 -6.5901 -6.5053 -6.5053 -6.4941 -6.4941 -1.9380 -1.9380 -0.9682 -0.9682 -0.1996 -0.1996 -0.1891 -0.1891 0.2001 0.2001 0.4030 0.4030 0.4303 0.4303 0.6635 0.6635 0.6760 0.6760 0.9991 0.9991 1.2356 1.2356 1.2445 1.2445 1.7777 1.7777 1.8159 1.8159 1.8541 1.8541 2.0576 2.0576 2.0900 2.0900 2.1351 2.1351 12.1691 12.1691 12.6235 12.6235 13.7498 13.7499 13.7514 13.7514 14.1680 14.1680 14.1688 14.1688 15.0067 15.0102 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 0.0000 0.0000 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 = 0.0000-0.5774 0.4082 ( 14357 PWs) bands (ev): -39.2572 -39.2572 -23.0909 -23.0909 -23.0772 -23.0772 -18.2973 -18.2973 -17.7340 -17.7340 -17.6124 -17.6124 -17.6040 -17.6040 -17.4038 -17.4038 -17.3665 -17.3665 -6.8361 -6.8361 -6.7968 -6.7968 -6.6090 -6.6090 -6.5622 -6.5622 -6.5113 -6.5113 -6.4852 -6.4852 -1.8846 -1.8846 -0.8787 -0.8787 -0.3204 -0.3204 -0.2387 -0.2387 0.1569 0.1569 0.3575 0.3575 0.4918 0.4918 0.5626 0.5626 0.7517 0.7517 1.1054 1.1054 1.2651 1.2651 1.3394 1.3394 1.6940 1.6940 1.7069 1.7069 1.7903 1.7903 1.9953 1.9953 2.0405 2.0405 2.1640 2.1640 12.2557 12.2557 12.9436 12.9436 13.7381 13.7381 13.7766 13.7766 14.0945 14.0945 14.1982 14.1982 14.7499 14.7501 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 0.0000 0.0000 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 = 0.0000-0.5774 0.6124 ( 14371 PWs) bands (ev): -39.2572 -39.2572 -23.0942 -23.0942 -23.0709 -23.0709 -18.2906 -18.2906 -17.6904 -17.6904 -17.6482 -17.6482 -17.6289 -17.6289 -17.4456 -17.4456 -17.3313 -17.3313 -6.8379 -6.8379 -6.7651 -6.7651 -6.6182 -6.6182 -6.5181 -6.5181 -6.4831 -6.4831 -6.4766 -6.4766 -1.7724 -1.7724 -0.6797 -0.6797 -0.5084 -0.5084 -0.3113 -0.3113 -0.0387 -0.0387 0.3472 0.3472 0.5069 0.5069 0.6019 0.6019 0.9386 0.9386 1.0996 1.0996 1.3170 1.3170 1.4018 1.4018 1.5089 1.5089 1.6087 1.6087 1.7140 1.7140 1.8468 1.8468 1.8844 1.8844 2.2635 2.2635 12.5418 12.5418 13.5296 13.5296 13.6003 13.6003 13.7121 13.7121 14.0585 14.0585 14.4773 14.4773 14.6333 14.6333 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 0.0000 0.0000 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 = 0.0000-0.5774-0.4082 ( 14344 PWs) bands (ev): -39.2572 -39.2572 -23.0951 -23.0951 -23.0685 -23.0685 -18.2875 -18.2875 -17.6637 -17.6637 -17.6631 -17.6631 -17.6358 -17.6358 -17.4769 -17.4769 -17.3165 -17.3165 -6.8396 -6.8396 -6.7524 -6.7524 -6.6250 -6.6250 -6.5018 -6.5018 -6.4715 -6.4715 -6.4561 -6.4561 -1.7130 -1.7130 -0.5970 -0.5970 -0.5773 -0.5773 -0.3003 -0.3003 -0.1367 -0.1367 0.2538 0.2538 0.6469 0.6469 0.6626 0.6626 0.9068 0.9068 1.0687 1.0687 1.3445 1.3445 1.3649 1.3649 1.3905 1.3905 1.6676 1.6676 1.7025 1.7025 1.7627 1.7627 1.7886 1.7886 2.3116 2.3116 12.7805 12.7805 13.3945 13.3945 13.6639 13.6639 13.6709 13.6709 14.2510 14.2510 14.7311 14.7311 14.7408 14.7408 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 0.0000 0.0000 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 = 0.1667 0.2887-0.2041 ( 14336 PWs) bands (ev): -39.2572 -39.2572 -23.1106 -23.1106 -23.0630 -23.0630 -18.3107 -18.3107 -17.6921 -17.6921 -17.6393 -17.6393 -17.6090 -17.6090 -17.3981 -17.3981 -17.3354 -17.3354 -6.9056 -6.9056 -6.7803 -6.7803 -6.6786 -6.6786 -6.6028 -6.6028 -6.5348 -6.5348 -6.4951 -6.4951 -2.0272 -2.0272 -0.7664 -0.7664 -0.5478 -0.5478 -0.3734 -0.3734 0.1510 0.1510 0.4527 0.4527 0.4848 0.4848 0.6601 0.6601 0.9842 0.9842 1.3138 1.3138 1.3572 1.3572 1.4965 1.4965 1.6229 1.6229 1.7668 1.7668 1.8087 1.8087 2.0657 2.0657 2.0918 2.0918 2.2730 2.2730 11.3443 11.3443 13.2071 13.2071 13.2511 13.2511 13.3796 13.3796 13.6613 13.6613 13.6729 13.6729 14.9136 14.9138 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 0.0000 0.0000 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 = 0.1667 0.2887 0.0000 ( 14343 PWs) bands (ev): -39.2572 -39.2572 -23.1158 -23.1158 -23.0606 -23.0606 -18.3165 -18.3165 -17.6846 -17.6846 -17.6491 -17.6491 -17.6018 -17.6018 -17.3722 -17.3722 -17.3435 -17.3435 -6.9275 -6.9275 -6.7859 -6.7859 -6.6959 -6.6959 -6.6434 -6.6434 -6.5386 -6.5386 -6.5038 -6.5038 -2.0959 -2.0959 -0.7540 -0.7540 -0.6200 -0.6200 -0.3858 -0.3858 0.2351 0.2351 0.4201 0.4201 0.4428 0.4428 0.7763 0.7763 0.9679 0.9679 1.3337 1.3337 1.5057 1.5057 1.5208 1.5208 1.6250 1.6250 1.7668 1.7668 1.8762 1.8762 2.1431 2.1431 2.1750 2.1750 2.2477 2.2477 11.0614 11.0614 13.0751 13.0751 13.2097 13.2097 13.2134 13.2134 13.3526 13.3526 13.5515 13.5515 15.0526 15.0528 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1667 0.2887-0.8165 ( 14367 PWs) bands (ev): -39.2572 -39.2572 -23.0977 -23.0977 -23.0703 -23.0703 -18.2974 -18.2974 -17.7001 -17.7001 -17.6540 -17.6540 -17.6048 -17.6048 -17.4158 -17.4158 -17.3461 -17.3461 -6.8526 -6.8526 -6.7771 -6.7771 -6.6277 -6.6277 -6.5323 -6.5323 -6.5270 -6.5270 -6.4836 -6.4836 -1.8721 -1.8721 -0.7264 -0.7264 -0.5560 -0.5560 -0.2457 -0.2457 0.0851 0.0851 0.3838 0.3838 0.5068 0.5068 0.5498 0.5498 0.8577 0.8577 1.2188 1.2188 1.3319 1.3319 1.4135 1.4135 1.6014 1.6014 1.6218 1.6218 1.7518 1.7518 1.9293 1.9293 2.0256 2.0256 2.2139 2.2139 12.0796 12.0796 13.4389 13.4389 13.6104 13.6104 13.7070 13.7070 13.7695 13.7695 14.2505 14.2505 14.6130 14.6131 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 0.0000 0.0000 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 = 0.1667 0.2887-0.6124 ( 14366 PWs) bands (ev): -39.2572 -39.2572 -23.0827 -23.0827 -23.0825 -23.0825 -18.2897 -18.2897 -17.7138 -17.7138 -17.6359 -17.6359 -17.6266 -17.6266 -17.4018 -17.4018 -17.3670 -17.3670 -6.8055 -6.8055 -6.7954 -6.7954 -6.5740 -6.5740 -6.5609 -6.5609 -6.4870 -6.4870 -6.4785 -6.4785 -1.7825 -1.7825 -0.7512 -0.7512 -0.3908 -0.3908 -0.3447 -0.3447 0.1623 0.1623 0.2128 0.2128 0.5530 0.5530 0.5850 0.5850 0.6825 0.6825 1.2230 1.2230 1.3510 1.3510 1.3792 1.3792 1.4715 1.4715 1.6238 1.6238 1.7150 1.7150 1.8539 1.8539 2.0857 2.0857 2.1039 2.1039 12.8602 12.8602 13.1307 13.1307 13.7127 13.7127 13.8900 13.8900 14.1230 14.1230 14.2669 14.2669 14.6751 14.6751 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 0.0000 0.0000 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 = 0.1667-0.6736 0.1361 ( 14357 PWs) bands (ev): -39.2572 -39.2572 -23.0909 -23.0909 -23.0772 -23.0772 -18.2973 -18.2973 -17.7340 -17.7340 -17.6124 -17.6124 -17.6040 -17.6040 -17.4038 -17.4038 -17.3665 -17.3665 -6.8361 -6.8361 -6.7968 -6.7968 -6.6090 -6.6090 -6.5622 -6.5622 -6.5113 -6.5113 -6.4852 -6.4852 -1.8846 -1.8846 -0.8787 -0.8787 -0.3204 -0.3204 -0.2387 -0.2387 0.1569 0.1569 0.3575 0.3575 0.4918 0.4918 0.5626 0.5626 0.7517 0.7517 1.1054 1.1054 1.2651 1.2651 1.3394 1.3394 1.6940 1.6940 1.7069 1.7069 1.7903 1.7903 1.9953 1.9953 2.0405 2.0405 2.1640 2.1640 12.2557 12.2557 12.9436 12.9436 13.7381 13.7381 13.7766 13.7766 14.0945 14.0945 14.1982 14.1982 14.7499 14.7501 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 0.0000 0.0000 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 = 0.1667-0.6736 0.3402 ( 14366 PWs) bands (ev): -39.2572 -39.2572 -23.0967 -23.0967 -23.0728 -23.0728 -18.3007 -18.3007 -17.7260 -17.7260 -17.6316 -17.6316 -17.5901 -17.5901 -17.3884 -17.3884 -17.3728 -17.3728 -6.8539 -6.8539 -6.7920 -6.7920 -6.6257 -6.6257 -6.5538 -6.5538 -6.5416 -6.5416 -6.4834 -6.4834 -1.9245 -1.9245 -0.8549 -0.8549 -0.4390 -0.4390 -0.1973 -0.1973 0.1931 0.1931 0.3805 0.3805 0.4566 0.4566 0.5994 0.5994 0.7494 0.7494 1.1918 1.1918 1.2995 1.2995 1.3657 1.3657 1.6736 1.6736 1.6886 1.6886 1.8288 1.8288 2.0353 2.0353 2.0939 2.0939 2.1374 2.1374 11.9578 11.9578 13.1038 13.1038 13.5458 13.5458 13.7888 13.7888 13.8249 13.8249 14.1888 14.1888 14.7528 14.7528 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 0.0000 0.0000 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 = 0.1667-0.6736 0.5443 ( 14367 PWs) bands (ev): -39.2572 -39.2572 -23.0977 -23.0977 -23.0703 -23.0703 -18.2974 -18.2974 -17.7001 -17.7001 -17.6540 -17.6540 -17.6048 -17.6048 -17.4158 -17.4158 -17.3461 -17.3461 -6.8526 -6.8526 -6.7771 -6.7771 -6.6277 -6.6277 -6.5323 -6.5323 -6.5270 -6.5270 -6.4836 -6.4836 -1.8721 -1.8721 -0.7264 -0.7264 -0.5560 -0.5560 -0.2457 -0.2457 0.0851 0.0851 0.3838 0.3838 0.5068 0.5068 0.5498 0.5498 0.8577 0.8577 1.2188 1.2188 1.3319 1.3319 1.4135 1.4135 1.6014 1.6014 1.6218 1.6218 1.7518 1.7518 1.9293 1.9293 2.0256 2.0256 2.2139 2.2139 12.0796 12.0796 13.4389 13.4389 13.6104 13.6104 13.7070 13.7070 13.7695 13.7695 14.2505 14.2505 14.6130 14.6132 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 0.0000 0.0000 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 = 0.1667-0.6736-0.4763 ( 14371 PWs) bands (ev): -39.2572 -39.2572 -23.0942 -23.0942 -23.0709 -23.0709 -18.2906 -18.2906 -17.6904 -17.6904 -17.6482 -17.6482 -17.6289 -17.6289 -17.4456 -17.4456 -17.3313 -17.3313 -6.8379 -6.8379 -6.7651 -6.7651 -6.6182 -6.6182 -6.5181 -6.5181 -6.4831 -6.4831 -6.4766 -6.4766 -1.7724 -1.7724 -0.6797 -0.6797 -0.5084 -0.5084 -0.3113 -0.3113 -0.0387 -0.0387 0.3472 0.3472 0.5069 0.5069 0.6019 0.6019 0.9386 0.9386 1.0996 1.0996 1.3170 1.3170 1.4018 1.4018 1.5089 1.5089 1.6087 1.6087 1.7140 1.7140 1.8468 1.8468 1.8844 1.8844 2.2635 2.2635 12.5418 12.5418 13.5296 13.5296 13.6003 13.6003 13.7121 13.7121 14.0585 14.0585 14.4773 14.4773 14.6332 14.6333 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 0.0000 0.0000 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 = 0.1667-0.6736-0.2722 ( 14370 PWs) bands (ev): -39.2572 -39.2572 -23.0885 -23.0885 -23.0752 -23.0752 -18.2863 -18.2863 -17.6843 -17.6843 -17.6565 -17.6565 -17.6427 -17.6427 -17.4299 -17.4299 -17.3438 -17.3438 -6.8159 -6.8159 -6.7709 -6.7709 -6.5936 -6.5936 -6.5290 -6.5290 -6.4775 -6.4775 -6.4628 -6.4628 -1.7215 -1.7215 -0.6104 -0.6104 -0.5224 -0.5224 -0.3804 -0.3804 -0.0058 -0.0058 0.3300 0.3300 0.4298 0.4298 0.6613 0.6613 0.8273 0.8273 1.1763 1.1763 1.3301 1.3301 1.3680 1.3680 1.5019 1.5019 1.5726 1.5726 1.6640 1.6640 1.7679 1.7679 1.9534 1.9534 2.2082 2.2082 13.0868 13.0868 13.4590 13.4590 13.6335 13.6335 13.7833 13.7833 13.9187 13.9188 14.5443 14.5444 14.6742 14.6742 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 0.0000 0.0000 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 = 0.1667-0.6736-0.0680 ( 14366 PWs) bands (ev): -39.2572 -39.2572 -23.0827 -23.0827 -23.0825 -23.0825 -18.2897 -18.2897 -17.7138 -17.7138 -17.6359 -17.6359 -17.6266 -17.6266 -17.4018 -17.4018 -17.3670 -17.3670 -6.8055 -6.8055 -6.7954 -6.7954 -6.5740 -6.5740 -6.5609 -6.5609 -6.4870 -6.4870 -6.4785 -6.4785 -1.7825 -1.7825 -0.7512 -0.7512 -0.3908 -0.3908 -0.3447 -0.3447 0.1623 0.1623 0.2128 0.2128 0.5530 0.5530 0.5850 0.5850 0.6825 0.6825 1.2230 1.2230 1.3510 1.3510 1.3792 1.3792 1.4715 1.4715 1.6238 1.6238 1.7150 1.7150 1.8539 1.8539 2.0857 2.0857 2.1039 2.1039 12.8602 12.8602 13.1307 13.1307 13.7127 13.7127 13.8900 13.8900 14.1230 14.1230 14.2669 14.2669 14.6751 14.6751 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 0.0000 0.0000 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 = 0.3333-0.5774-0.0000 ( 14411 PWs) bands (ev): -39.2572 -39.2572 -23.0827 -23.0827 -23.0825 -23.0825 -18.2897 -18.2897 -17.7128 -17.7128 -17.6464 -17.6464 -17.6160 -17.6160 -17.4055 -17.4055 -17.3644 -17.3644 -6.8062 -6.8062 -6.7951 -6.7951 -6.5738 -6.5738 -6.5577 -6.5577 -6.4961 -6.4961 -6.4725 -6.4725 -1.7826 -1.7826 -0.7431 -0.7431 -0.4426 -0.4426 -0.2978 -0.2978 0.1283 0.1283 0.2732 0.2732 0.5350 0.5350 0.5624 0.5624 0.6693 0.6693 1.3300 1.3300 1.3611 1.3611 1.3667 1.3667 1.4036 1.4036 1.5649 1.5649 1.7586 1.7586 1.8959 1.8959 1.9923 1.9923 2.1583 2.1583 12.8270 12.8270 13.2866 13.2866 13.4840 13.4840 13.8896 13.8896 14.1580 14.1580 14.3648 14.3648 14.8089 14.8090 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 0.0000 0.0000 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 = 0.3333-0.5774 0.2041 ( 14366 PWs) bands (ev): -39.2572 -39.2572 -23.0827 -23.0827 -23.0825 -23.0825 -18.2897 -18.2897 -17.7138 -17.7138 -17.6359 -17.6359 -17.6266 -17.6266 -17.4018 -17.4018 -17.3670 -17.3670 -6.8055 -6.8055 -6.7954 -6.7954 -6.5740 -6.5740 -6.5609 -6.5609 -6.4870 -6.4870 -6.4785 -6.4785 -1.7825 -1.7825 -0.7512 -0.7512 -0.3908 -0.3908 -0.3447 -0.3447 0.1623 0.1623 0.2128 0.2128 0.5530 0.5530 0.5850 0.5850 0.6825 0.6825 1.2230 1.2230 1.3510 1.3510 1.3792 1.3792 1.4715 1.4715 1.6238 1.6238 1.7150 1.7150 1.8539 1.8539 2.0857 2.0857 2.1039 2.1039 12.8602 12.8602 13.1307 13.1307 13.7127 13.7127 13.8900 13.8900 14.1230 14.1230 14.2669 14.2669 14.6751 14.6751 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 0.0000 0.0000 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 8.2844 ev ! total energy = -431.11118100 Ry Harris-Foulkes estimate = -431.11118100 Ry estimated scf accuracy < 1.7E-09 Ry The total energy is the sum of the following terms: one-electron contribution = -163.04198012 Ry hartree contribution = 117.92511671 Ry xc contribution = -87.25258566 Ry ewald contribution = -298.74173194 Ry smearing contrib. (-TS) = 0.00000000 Ry convergence has been achieved in 8 iterations Writing output data file K2LiAlF6.save init_run : 4.76s CPU 4.96s WALL ( 1 calls) electrons : 115.34s CPU 116.30s WALL ( 1 calls) Called by init_run: wfcinit : 4.36s CPU 4.42s WALL ( 1 calls) potinit : 0.03s CPU 0.03s WALL ( 1 calls) Called by electrons: c_bands : 99.98s CPU 100.78s WALL ( 8 calls) sum_band : 14.44s CPU 14.54s WALL ( 8 calls) v_of_rho : 0.06s CPU 0.06s WALL ( 9 calls) v_h : 0.00s CPU 0.00s WALL ( 9 calls) v_xc : 0.06s CPU 0.06s WALL ( 9 calls) newd : 0.88s CPU 0.94s WALL ( 9 calls) mix_rho : 0.04s CPU 0.04s WALL ( 8 calls) Called by c_bands: init_us_2 : 0.45s CPU 0.47s WALL ( 544 calls) cegterg : 95.33s CPU 96.04s WALL ( 256 calls) Called by sum_band: sum_band:bec : 1.10s CPU 1.08s WALL ( 256 calls) addusdens : 0.75s CPU 0.75s WALL ( 8 calls) Called by *egterg: h_psi : 64.98s CPU 65.44s WALL ( 1334 calls) s_psi : 4.06s CPU 3.98s WALL ( 1334 calls) g_psi : 0.22s CPU 0.18s WALL ( 1046 calls) cdiaghg : 16.00s CPU 16.23s WALL ( 1302 calls) cegterg:over : 4.62s CPU 4.64s WALL ( 1046 calls) cegterg:upda : 4.20s CPU 4.31s WALL ( 1046 calls) cegterg:last : 1.34s CPU 1.32s WALL ( 256 calls) cdiaghg:chol : 0.94s CPU 0.96s WALL ( 1302 calls) cdiaghg:inve : 0.69s CPU 0.68s WALL ( 1302 calls) cdiaghg:para : 1.17s CPU 1.21s WALL ( 2604 calls) Called by h_psi: h_psi:vloc : 56.78s CPU 57.20s WALL ( 1334 calls) h_psi:vnl : 7.89s CPU 7.93s WALL ( 1334 calls) add_vuspsi : 3.86s CPU 3.95s WALL ( 1334 calls) General routines calbec : 5.29s CPU 5.29s WALL ( 1590 calls) fft : 0.08s CPU 0.08s WALL ( 167 calls) fftw : 63.26s CPU 63.68s WALL ( 272288 calls) Parallel routines fft_scatter : 19.56s CPU 19.73s WALL ( 272455 calls) PWSCF : 2m 7.50s CPU 2m10.75s WALL This run was terminated on: 19:26:31 24Dec2016 =------------------------------------------------------------------------------= JOB DONE. =------------------------------------------------------------------------------=