Program PWSCF v.5.3.0 (svn rev. 11974) starts on 3Jan2017 at 13: 4: 3 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 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 68 57 16 2231 1681 255 Max 69 58 17 2234 1699 258 Sum 2455 2053 583 80347 60831 9257 bravais-lattice index = 14 lattice parameter (alat) = 10.5039 a.u. unit-cell volume = 819.4770 (a.u.)^3 number of atoms/cell = 8 number of atomic types = 3 number of electrons = 56.00 number of Kohn-Sham states= 68 kinetic-energy cutoff = 67.0000 Ry charge density cutoff = 324.0000 Ry convergence threshold = 1.0E-08 mixing beta = 0.7000 number of iterations used = 8 plain mixing Exchange-correlation = PBE ( 1 4 3 4 0 0) Non magnetic calculation with spin-orbit celldm(1)= 10.503900 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 As read from file: /users/gautes/Pseudo/As.rel-pbe-n-rrkjus_psl.1.0.0.UPF MD5 check sum: 91883ac77fc8b4c49e33555c42516b17 Pseudo is Ultrasoft + core correction, Zval = 5.0 Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9656 Using radial grid of 1209 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 Na read from file: /users/gautes/Pseudo/Na.rel-pbe-spnl-rrkjus_psl.1.0.0.UPF MD5 check sum: 13bcaa2858b974004ed12db349b14e76 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 1121 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 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 atomic species valence mass pseudopotential As 5.00 74.92160 As( 1.00) Na 9.00 22.98980 Na( 1.00) F 7.00 18.99840 F( 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: 80347 G-vectors FFT dimensions: ( 64, 64, 64) Smooth grid: 60831 G-vectors FFT dimensions: ( 60, 60, 60) Largest allocated arrays est. size (Mb) dimensions Kohn-Sham Wavefunctions 0.46 Mb ( 444, 68) NL pseudopotentials 0.38 Mb ( 222, 112) Each V/rho on FFT grid 0.12 Mb ( 8192) Each G-vector array 0.02 Mb ( 2233) G-vector shells 0.00 Mb ( 536) Largest temporary arrays est. size (Mb) dimensions Auxiliary wavefunctions 1.84 Mb ( 444, 272) Each subspace H/S matrix 0.07 Mb ( 68, 68) Each matrix 0.23 Mb ( 112, 2, 68) Arrays for rho mixing 1.00 Mb ( 8192, 8) Check: negative/imaginary core charge= -0.000002 0.000000 Initial potential from superposition of free atoms starting charge 55.99348, renormalised to 56.00000 Starting wfc are 66 randomized atomic wfcs + 2 random wfc total cpu time spent up to now is 3.2 secs per-process dynamical memory: 30.0 Mb Self-consistent Calculation iteration # 1 ecut= 67.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.00E-02, avg # of iterations = 5.6 total cpu time spent up to now is 11.7 secs total energy = -409.92082197 Ry Harris-Foulkes estimate = -410.69421991 Ry estimated scf accuracy < 1.03415959 Ry iteration # 2 ecut= 67.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.85E-03, avg # of iterations = 2.8 total cpu time spent up to now is 19.4 secs total energy = -410.20196934 Ry Harris-Foulkes estimate = -410.57636716 Ry estimated scf accuracy < 0.71878979 Ry iteration # 3 ecut= 67.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.28E-03, avg # of iterations = 2.0 total cpu time spent up to now is 26.0 secs total energy = -410.35439418 Ry Harris-Foulkes estimate = -410.35532766 Ry estimated scf accuracy < 0.00374043 Ry iteration # 4 ecut= 67.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 6.68E-06, avg # of iterations = 5.0 total cpu time spent up to now is 35.8 secs total energy = -410.35556969 Ry Harris-Foulkes estimate = -410.35563967 Ry estimated scf accuracy < 0.00014658 Ry iteration # 5 ecut= 67.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.62E-07, avg # of iterations = 2.1 total cpu time spent up to now is 42.5 secs total energy = -410.35559767 Ry Harris-Foulkes estimate = -410.35559901 Ry estimated scf accuracy < 0.00000942 Ry iteration # 6 ecut= 67.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.68E-08, avg # of iterations = 1.5 total cpu time spent up to now is 48.0 secs total energy = -410.35559865 Ry Harris-Foulkes estimate = -410.35559829 Ry estimated scf accuracy < 0.00000066 Ry iteration # 7 ecut= 67.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.19E-09, avg # of iterations = 2.2 total cpu time spent up to now is 54.4 secs total energy = -410.35559872 Ry Harris-Foulkes estimate = -410.35559873 Ry estimated scf accuracy < 0.00000002 Ry iteration # 8 ecut= 67.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 4.07E-11, avg # of iterations = 2.3 total cpu time spent up to now is 61.8 secs End of self-consistent calculation k = 0.0000 0.0000 0.0000 ( 7631 PWs) bands (ev): -48.3261 -48.3261 -24.8288 -24.8288 -22.9401 -22.9401 -22.9136 -22.9136 -22.9136 -22.9136 -22.0206 -22.0206 -22.0206 -22.0206 -20.3469 -20.3469 -20.1703 -20.1703 -20.1703 -20.1703 -10.4479 -10.4479 -6.7669 -6.7669 -6.6802 -6.6802 -6.6802 -6.6802 -4.5014 -4.5014 -4.5014 -4.5014 -4.4757 -4.4757 -3.7894 -3.7894 -3.7894 -3.7894 -2.7149 -2.7149 -2.6512 -2.6512 -2.6512 -2.6512 -2.6390 -2.6390 -2.6390 -2.6390 -2.6089 -2.6089 -1.8070 -1.8070 -1.7729 -1.7729 -1.7729 -1.7729 4.6092 4.6092 8.0432 8.0432 10.7550 10.7550 10.7608 10.7608 11.0471 11.0471 11.0471 11.0471 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 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 ( 7613 PWs) bands (ev): -48.3261 -48.3261 -24.8239 -24.8239 -22.9362 -22.9362 -22.9106 -22.9106 -22.9025 -22.9025 -22.0411 -22.0411 -22.0402 -22.0402 -20.3436 -20.3436 -20.1724 -20.1724 -20.1621 -20.1621 -10.3891 -10.3891 -6.7789 -6.7789 -6.6804 -6.6804 -6.6442 -6.6442 -4.4702 -4.4702 -4.4557 -4.4557 -4.4327 -4.4327 -3.8178 -3.8178 -3.8162 -3.8162 -2.8101 -2.8101 -2.7200 -2.7200 -2.7136 -2.7136 -2.6479 -2.6479 -2.6368 -2.6368 -2.6040 -2.6040 -1.8434 -1.8434 -1.8131 -1.8131 -1.8010 -1.8010 4.8633 4.8633 8.1288 8.1288 10.4368 10.4368 10.8392 10.8392 11.0863 11.0863 11.2210 11.2210 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 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 ( 7573 PWs) bands (ev): -48.3261 -48.3261 -24.8140 -24.8140 -22.9393 -22.9393 -22.8925 -22.8925 -22.8787 -22.8787 -22.0833 -22.0833 -22.0805 -22.0805 -20.3397 -20.3397 -20.1743 -20.1743 -20.1460 -20.1460 -10.2660 -10.2660 -6.8662 -6.8662 -6.6200 -6.6200 -6.5685 -6.5685 -4.4024 -4.4024 -4.3613 -4.3613 -4.3352 -4.3352 -3.8686 -3.8686 -3.8617 -3.8617 -3.0607 -3.0607 -2.8678 -2.8678 -2.8665 -2.8665 -2.6392 -2.6392 -2.6194 -2.6194 -2.5618 -2.5618 -1.9202 -1.9202 -1.8920 -1.8920 -1.8557 -1.8557 5.4317 5.4317 8.3118 8.3118 9.6522 9.6522 10.9543 10.9543 11.4815 11.4815 11.6542 11.6542 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 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 ( 7570 PWs) bands (ev): -48.3261 -48.3261 -24.8090 -24.8090 -22.9429 -22.9429 -22.8805 -22.8805 -22.8661 -22.8661 -22.1050 -22.1050 -22.1013 -22.1013 -20.3390 -20.3390 -20.1742 -20.1742 -20.1380 -20.1380 -10.2012 -10.2012 -6.9188 -6.9188 -6.5823 -6.5823 -6.5285 -6.5285 -4.3604 -4.3604 -4.3157 -4.3157 -4.2861 -4.2861 -3.8848 -3.8848 -3.8742 -3.8742 -3.1922 -3.1922 -2.9549 -2.9549 -2.9544 -2.9544 -2.6312 -2.6312 -2.6102 -2.6102 -2.5370 -2.5370 -1.9588 -1.9588 -1.9309 -1.9309 -1.8848 -1.8848 5.7707 5.7707 8.4123 8.4123 9.2256 9.2256 11.0046 11.0046 11.7967 11.7967 11.9985 11.9985 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 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 ( 7613 PWs) bands (ev): -48.3261 -48.3261 -24.8239 -24.8239 -22.9362 -22.9362 -22.9106 -22.9106 -22.9025 -22.9025 -22.0411 -22.0411 -22.0402 -22.0402 -20.3436 -20.3436 -20.1724 -20.1724 -20.1621 -20.1621 -10.3891 -10.3891 -6.7789 -6.7789 -6.6804 -6.6804 -6.6442 -6.6442 -4.4702 -4.4702 -4.4557 -4.4557 -4.4327 -4.4327 -3.8178 -3.8178 -3.8162 -3.8162 -2.8101 -2.8101 -2.7200 -2.7200 -2.7136 -2.7136 -2.6479 -2.6479 -2.6368 -2.6368 -2.6040 -2.6040 -1.8434 -1.8434 -1.8131 -1.8131 -1.8010 -1.8010 4.8633 4.8633 8.1288 8.1288 10.4368 10.4368 10.8392 10.8392 11.0863 11.0863 11.2210 11.2210 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 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 ( 7611 PWs) bands (ev): -48.3261 -48.3261 -24.8213 -24.8213 -22.9374 -22.9374 -22.9156 -22.9156 -22.8976 -22.8976 -22.0661 -22.0661 -22.0194 -22.0194 -20.3432 -20.3432 -20.1700 -20.1700 -20.1646 -20.1646 -10.3738 -10.3738 -6.7542 -6.7542 -6.6722 -6.6722 -6.6570 -6.6570 -4.5047 -4.5047 -4.4157 -4.4157 -4.3967 -4.3967 -3.8740 -3.8740 -3.7897 -3.7897 -2.8260 -2.8260 -2.7365 -2.7365 -2.7039 -2.7039 -2.6614 -2.6614 -2.6514 -2.6514 -2.6240 -2.6240 -1.8695 -1.8695 -1.8440 -1.8440 -1.7823 -1.7823 4.9399 4.9399 8.1609 8.1609 10.6461 10.6461 10.7932 10.7932 11.0253 11.0253 11.0968 11.0968 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 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 ( 7579 PWs) bands (ev): -48.3261 -48.3261 -24.8111 -24.8111 -22.9374 -22.9374 -22.9114 -22.9114 -22.8864 -22.8864 -22.0949 -22.0949 -22.0388 -22.0388 -20.3405 -20.3405 -20.1730 -20.1730 -20.1545 -20.1545 -10.2809 -10.2809 -6.7868 -6.7868 -6.6426 -6.6426 -6.5875 -6.5875 -4.4733 -4.4733 -4.3244 -4.3244 -4.3023 -4.3023 -3.9630 -3.9630 -3.8127 -3.8127 -3.0215 -3.0215 -2.8500 -2.8500 -2.7465 -2.7465 -2.7048 -2.7048 -2.6504 -2.6504 -2.6122 -2.6122 -1.9434 -1.9434 -1.9180 -1.9180 -1.8156 -1.8156 5.3851 5.3851 8.3411 8.3411 10.0639 10.0639 10.8560 10.8560 11.0967 11.0967 11.6486 11.6486 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 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 ( 7603 PWs) bands (ev): -48.3261 -48.3261 -24.8035 -24.8035 -22.9418 -22.9418 -22.8949 -22.8949 -22.8814 -22.8814 -22.0979 -22.0979 -22.0804 -22.0804 -20.3391 -20.3391 -20.1740 -20.1740 -20.1457 -20.1457 -10.2002 -10.2002 -6.8469 -6.8469 -6.5888 -6.5888 -6.5349 -6.5349 -4.3879 -4.3879 -4.2902 -4.2902 -4.2482 -4.2482 -3.9896 -3.9896 -3.8632 -3.8632 -3.1367 -3.1367 -2.9357 -2.9357 -2.8900 -2.8900 -2.7113 -2.7113 -2.6461 -2.6461 -2.5797 -2.5797 -1.9881 -1.9881 -1.9517 -1.9517 -1.8793 -1.8793 5.8062 5.8062 8.5806 8.5806 9.3612 9.3612 10.8750 10.8750 11.4813 11.4813 11.9055 11.9056 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 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 ( 7582 PWs) bands (ev): -48.3261 -48.3261 -24.8061 -24.8061 -22.9396 -22.9396 -22.9044 -22.9044 -22.8718 -22.8718 -22.1032 -22.1032 -22.0719 -22.0719 -20.3388 -20.3388 -20.1745 -20.1745 -20.1457 -20.1457 -10.2168 -10.2168 -6.8442 -6.8442 -6.6071 -6.6071 -6.5419 -6.5419 -4.3640 -4.3640 -4.3225 -4.3225 -4.2869 -4.2869 -3.9217 -3.9217 -3.9076 -3.9076 -3.1018 -3.1018 -2.9070 -2.9070 -2.8544 -2.8544 -2.7142 -2.7142 -2.6682 -2.6682 -2.5721 -2.5721 -1.9620 -1.9620 -1.9257 -1.9257 -1.8924 -1.8924 5.7072 5.7072 8.4899 8.4899 9.5468 9.5468 10.6358 10.6358 11.6359 11.6359 11.9168 11.9168 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 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 ( 7590 PWs) bands (ev): -48.3261 -48.3261 -24.8163 -24.8163 -22.9350 -22.9350 -22.9136 -22.9136 -22.8831 -22.8831 -22.0826 -22.0826 -22.0437 -22.0437 -20.3407 -20.3407 -20.1738 -20.1738 -20.1541 -20.1541 -10.3128 -10.3128 -6.7985 -6.7985 -6.6647 -6.6647 -6.5962 -6.5962 -4.4409 -4.4409 -4.3945 -4.3945 -4.3555 -4.3555 -3.8800 -3.8800 -3.8370 -3.8370 -2.9738 -2.9738 -2.7570 -2.7570 -2.7230 -2.7230 -2.7078 -2.7078 -2.6830 -2.6830 -2.5920 -2.5920 -1.8990 -1.8990 -1.8687 -1.8687 -1.8323 -1.8323 5.2161 5.2161 8.2566 8.2566 10.2460 10.2460 10.5142 10.5142 11.2823 11.2823 11.6075 11.6075 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 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 ( 7573 PWs) bands (ev): -48.3261 -48.3261 -24.8140 -24.8140 -22.9393 -22.9393 -22.8925 -22.8925 -22.8787 -22.8787 -22.0833 -22.0833 -22.0805 -22.0805 -20.3397 -20.3397 -20.1743 -20.1743 -20.1460 -20.1460 -10.2660 -10.2660 -6.8662 -6.8662 -6.6200 -6.6200 -6.5685 -6.5685 -4.4024 -4.4024 -4.3613 -4.3613 -4.3352 -4.3352 -3.8686 -3.8686 -3.8617 -3.8617 -3.0607 -3.0607 -2.8678 -2.8678 -2.8665 -2.8665 -2.6392 -2.6392 -2.6194 -2.6194 -2.5618 -2.5618 -1.9202 -1.9202 -1.8920 -1.8920 -1.8557 -1.8557 5.4317 5.4317 8.3118 8.3118 9.6522 9.6522 10.9543 10.9543 11.4815 11.4815 11.6542 11.6542 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 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 ( 7579 PWs) bands (ev): -48.3261 -48.3261 -24.8111 -24.8111 -22.9374 -22.9374 -22.9114 -22.9114 -22.8864 -22.8864 -22.0949 -22.0949 -22.0388 -22.0388 -20.3405 -20.3405 -20.1730 -20.1730 -20.1545 -20.1545 -10.2809 -10.2809 -6.7868 -6.7868 -6.6426 -6.6426 -6.5875 -6.5875 -4.4733 -4.4733 -4.3244 -4.3244 -4.3023 -4.3023 -3.9630 -3.9630 -3.8127 -3.8127 -3.0215 -3.0215 -2.8500 -2.8500 -2.7465 -2.7465 -2.7048 -2.7048 -2.6504 -2.6504 -2.6122 -2.6122 -1.9434 -1.9434 -1.9180 -1.9180 -1.8156 -1.8156 5.3851 5.3851 8.3411 8.3411 10.0639 10.0639 10.8560 10.8560 11.0967 11.0967 11.6486 11.6486 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 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 ( 7592 PWs) bands (ev): -48.3261 -48.3261 -24.8004 -24.8004 -22.9410 -22.9410 -22.9195 -22.9195 -22.9050 -22.9050 -22.0973 -22.0973 -22.0170 -22.0170 -20.3421 -20.3421 -20.1693 -20.1693 -20.1639 -20.1639 -10.2472 -10.2472 -6.6944 -6.6944 -6.6089 -6.6089 -6.6041 -6.6041 -4.5245 -4.5245 -4.2234 -4.2234 -4.2006 -4.2006 -4.1199 -4.1199 -3.7900 -3.7900 -3.0762 -3.0762 -2.8836 -2.8836 -2.8487 -2.8487 -2.7100 -2.7100 -2.6521 -2.6521 -2.6249 -2.6249 -2.0205 -2.0205 -1.9976 -1.9976 -1.7864 -1.7864 5.6036 5.6036 8.5280 8.5280 10.4912 10.8075 10.8075 10.9576 10.9576 11.0992 11.0992 12.0321 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 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 ( 7587 PWs) bands (ev): -48.3261 -48.3261 -24.7924 -24.7924 -22.9432 -22.9432 -22.9194 -22.9194 -22.9102 -22.9102 -22.0872 -22.0872 -22.0369 -22.0369 -20.3418 -20.3418 -20.1712 -20.1712 -20.1610 -20.1610 -10.1979 -10.1979 -6.7020 -6.7020 -6.5970 -6.5970 -6.5376 -6.5376 -4.4878 -4.4878 -4.2186 -4.2186 -4.1576 -4.1576 -4.1411 -4.1411 -3.8208 -3.8208 -3.1265 -3.1265 -2.9305 -2.9305 -2.8925 -2.8925 -2.7273 -2.7273 -2.7100 -2.7100 -2.6220 -2.6220 -2.0627 -2.0627 -2.0352 -2.0352 -1.8195 -1.8195 5.8839 5.8839 8.8857 8.8857 9.8228 9.8228 10.5191 10.5191 11.0198 11.0198 11.5025 11.5025 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 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 ( 7558 PWs) bands (ev): -48.3261 -48.3261 -24.7953 -24.7953 -22.9408 -22.9408 -22.9193 -22.9193 -22.8877 -22.8877 -22.0799 -22.0799 -22.0746 -22.0746 -20.3393 -20.3393 -20.1729 -20.1729 -20.1534 -20.1534 -10.1823 -10.1823 -6.7620 -6.7620 -6.5878 -6.5878 -6.5363 -6.5363 -4.3898 -4.3898 -4.2600 -4.2600 -4.1895 -4.1895 -4.0975 -4.0975 -3.8920 -3.8920 -3.0040 -3.0040 -2.9630 -2.9630 -2.8581 -2.8581 -2.8220 -2.8220 -2.7459 -2.7459 -2.5951 -2.5951 -2.0339 -2.0339 -1.9808 -1.9808 -1.8861 -1.8861 5.9412 5.9412 8.9733 8.9733 9.3989 9.3989 10.2866 10.2866 11.4370 11.4370 12.0984 12.0984 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 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 ( 7582 PWs) bands (ev): -48.3261 -48.3261 -24.8061 -24.8061 -22.9396 -22.9396 -22.9044 -22.9044 -22.8718 -22.8718 -22.1032 -22.1032 -22.0719 -22.0719 -20.3388 -20.3388 -20.1745 -20.1745 -20.1457 -20.1457 -10.2168 -10.2168 -6.8442 -6.8442 -6.6071 -6.6071 -6.5419 -6.5419 -4.3640 -4.3640 -4.3225 -4.3225 -4.2869 -4.2869 -3.9217 -3.9217 -3.9076 -3.9076 -3.1018 -3.1018 -2.9070 -2.9070 -2.8544 -2.8544 -2.7142 -2.7142 -2.6682 -2.6682 -2.5721 -2.5721 -1.9620 -1.9620 -1.9257 -1.9257 -1.8924 -1.8924 5.7072 5.7072 8.4899 8.4899 9.5468 9.5468 10.6358 10.6358 11.6359 11.6359 11.9168 11.9168 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 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 ( 7570 PWs) bands (ev): -48.3261 -48.3261 -24.8090 -24.8090 -22.9429 -22.9429 -22.8805 -22.8805 -22.8661 -22.8661 -22.1050 -22.1050 -22.1013 -22.1013 -20.3390 -20.3390 -20.1742 -20.1742 -20.1380 -20.1380 -10.2012 -10.2012 -6.9188 -6.9188 -6.5823 -6.5823 -6.5285 -6.5285 -4.3604 -4.3604 -4.3157 -4.3157 -4.2861 -4.2861 -3.8848 -3.8848 -3.8742 -3.8742 -3.1922 -3.1922 -2.9549 -2.9549 -2.9544 -2.9544 -2.6312 -2.6312 -2.6102 -2.6102 -2.5370 -2.5370 -1.9588 -1.9588 -1.9309 -1.9309 -1.8848 -1.8848 5.7707 5.7707 8.4123 8.4123 9.2256 9.2256 11.0046 11.0046 11.7967 11.7967 11.9985 11.9985 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 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 ( 7603 PWs) bands (ev): -48.3261 -48.3261 -24.8035 -24.8035 -22.9418 -22.9418 -22.8949 -22.8949 -22.8814 -22.8814 -22.0979 -22.0979 -22.0804 -22.0804 -20.3391 -20.3391 -20.1740 -20.1740 -20.1457 -20.1457 -10.2002 -10.2002 -6.8469 -6.8469 -6.5888 -6.5888 -6.5349 -6.5349 -4.3879 -4.3879 -4.2902 -4.2902 -4.2482 -4.2482 -3.9896 -3.9896 -3.8632 -3.8632 -3.1367 -3.1367 -2.9357 -2.9357 -2.8900 -2.8900 -2.7113 -2.7113 -2.6461 -2.6461 -2.5797 -2.5797 -1.9881 -1.9881 -1.9517 -1.9517 -1.8793 -1.8793 5.8062 5.8062 8.5806 8.5806 9.3612 9.3612 10.8750 10.8750 11.4813 11.4813 11.9056 11.9056 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 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 ( 7587 PWs) bands (ev): -48.3261 -48.3261 -24.7924 -24.7924 -22.9432 -22.9432 -22.9194 -22.9194 -22.9102 -22.9102 -22.0872 -22.0872 -22.0369 -22.0369 -20.3418 -20.3418 -20.1712 -20.1712 -20.1610 -20.1610 -10.1979 -10.1979 -6.7020 -6.7020 -6.5970 -6.5970 -6.5376 -6.5376 -4.4878 -4.4878 -4.2186 -4.2186 -4.1576 -4.1576 -4.1411 -4.1411 -3.8208 -3.8208 -3.1265 -3.1265 -2.9305 -2.9305 -2.8925 -2.8925 -2.7273 -2.7273 -2.7100 -2.7100 -2.6220 -2.6220 -2.0627 -2.0627 -2.0352 -2.0352 -1.8195 -1.8195 5.8839 5.8839 8.8857 8.8857 9.8228 9.8228 10.5191 10.5191 11.0198 11.0198 11.5025 11.5025 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 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 ( 7640 PWs) bands (ev): -48.3261 -48.3261 -24.7867 -24.7867 -22.9494 -22.9494 -22.9283 -22.9283 -22.9215 -22.9215 -22.0819 -22.0819 -22.0158 -22.0158 -20.3444 -20.3444 -20.1690 -20.1690 -20.1688 -20.1688 -10.1967 -10.1967 -6.6565 -6.6565 -6.5841 -6.5841 -6.5191 -6.5191 -4.5348 -4.5348 -4.3099 -4.3099 -4.0986 -4.0986 -4.0833 -4.0833 -3.7900 -3.7900 -3.1848 -3.1848 -2.9698 -2.9698 -2.9351 -2.9351 -2.7357 -2.7357 -2.6504 -2.6504 -2.6229 -2.6229 -2.1037 -2.1037 -2.0814 -2.0814 -1.7878 -1.7878 5.9260 5.9260 9.0396 9.0396 10.2340 10.2340 10.4325 10.4325 10.7897 10.7897 10.9142 10.9142 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 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 ( 7579 PWs) bands (ev): -48.3261 -48.3261 -24.8111 -24.8111 -22.9374 -22.9374 -22.9114 -22.9114 -22.8864 -22.8864 -22.0949 -22.0949 -22.0388 -22.0388 -20.3405 -20.3405 -20.1730 -20.1730 -20.1545 -20.1545 -10.2809 -10.2809 -6.7868 -6.7868 -6.6426 -6.6426 -6.5875 -6.5875 -4.4733 -4.4733 -4.3244 -4.3244 -4.3023 -4.3023 -3.9630 -3.9630 -3.8127 -3.8127 -3.0215 -3.0215 -2.8500 -2.8500 -2.7465 -2.7465 -2.7048 -2.7048 -2.6504 -2.6504 -2.6122 -2.6122 -1.9434 -1.9434 -1.9180 -1.9180 -1.8156 -1.8156 5.3851 5.3851 8.3411 8.3411 10.0639 10.0639 10.8560 10.8560 11.0967 11.0967 11.6486 11.6486 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 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 ( 7590 PWs) bands (ev): -48.3261 -48.3261 -24.8163 -24.8163 -22.9350 -22.9350 -22.9136 -22.9136 -22.8831 -22.8831 -22.0826 -22.0826 -22.0437 -22.0437 -20.3407 -20.3407 -20.1738 -20.1738 -20.1541 -20.1541 -10.3128 -10.3128 -6.7985 -6.7985 -6.6647 -6.6647 -6.5962 -6.5962 -4.4409 -4.4409 -4.3945 -4.3945 -4.3555 -4.3555 -3.8800 -3.8800 -3.8370 -3.8370 -2.9738 -2.9738 -2.7570 -2.7570 -2.7230 -2.7230 -2.7078 -2.7078 -2.6830 -2.6830 -2.5920 -2.5920 -1.8990 -1.8990 -1.8687 -1.8687 -1.8323 -1.8323 5.2161 5.2161 8.2566 8.2566 10.2460 10.2460 10.5142 10.5142 11.2823 11.2823 11.6075 11.6075 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 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 ( 7581 PWs) bands (ev): -48.3261 -48.3261 -24.8006 -24.8006 -22.9384 -22.9384 -22.9180 -22.9180 -22.8869 -22.8869 -22.0984 -22.0984 -22.0494 -22.0494 -20.3397 -20.3397 -20.1732 -20.1732 -20.1536 -20.1536 -10.2156 -10.2156 -6.7647 -6.7647 -6.6192 -6.6192 -6.5462 -6.5462 -4.4383 -4.4383 -4.2762 -4.2762 -4.2096 -4.2096 -4.0587 -4.0587 -3.8483 -3.8483 -3.0895 -3.0895 -2.8857 -2.8857 -2.8438 -2.8438 -2.7208 -2.7208 -2.6917 -2.6917 -2.6341 -2.6341 -2.0148 -2.0148 -1.9623 -1.9623 -1.8510 -1.8510 5.7463 5.7463 8.6085 8.6085 9.8932 9.8932 10.3443 10.3443 11.5451 11.5451 11.8668 11.8669 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 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 ( 7596 PWs) bands (ev): -48.3261 -48.3261 -24.7953 -24.7953 -22.9418 -22.9418 -22.9174 -22.9174 -22.8885 -22.8885 -22.0808 -22.0808 -22.0738 -22.0738 -20.3395 -20.3395 -20.1724 -20.1724 -20.1540 -20.1540 -10.1823 -10.1823 -6.7622 -6.7622 -6.5866 -6.5866 -6.5374 -6.5374 -4.3503 -4.3503 -4.3330 -4.3330 -4.1581 -4.1581 -4.0961 -4.0961 -3.8856 -3.8856 -3.0576 -3.0576 -2.9336 -2.9336 -2.8726 -2.8726 -2.8010 -2.8010 -2.6857 -2.6857 -2.6434 -2.6434 -2.0539 -2.0539 -1.9349 -1.9349 -1.9125 -1.9125 5.9413 5.9413 8.9719 8.9719 9.3904 9.3904 10.3092 10.3092 11.5335 11.5335 11.8794 11.8794 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 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 ( 7603 PWs) bands (ev): -48.3261 -48.3261 -24.8035 -24.8035 -22.9418 -22.9418 -22.8949 -22.8949 -22.8814 -22.8814 -22.0979 -22.0979 -22.0804 -22.0804 -20.3391 -20.3391 -20.1740 -20.1740 -20.1457 -20.1457 -10.2002 -10.2002 -6.8469 -6.8469 -6.5888 -6.5888 -6.5349 -6.5349 -4.3879 -4.3879 -4.2902 -4.2902 -4.2482 -4.2482 -3.9896 -3.9896 -3.8632 -3.8632 -3.1367 -3.1367 -2.9357 -2.9357 -2.8900 -2.8900 -2.7113 -2.7113 -2.6461 -2.6461 -2.5797 -2.5797 -1.9881 -1.9881 -1.9517 -1.9517 -1.8793 -1.8793 5.8062 5.8062 8.5806 8.5806 9.3612 9.3612 10.8750 10.8750 11.4813 11.4813 11.9056 11.9056 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 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 ( 7582 PWs) bands (ev): -48.3261 -48.3261 -24.8061 -24.8061 -22.9396 -22.9396 -22.9044 -22.9044 -22.8718 -22.8718 -22.1032 -22.1032 -22.0719 -22.0719 -20.3388 -20.3388 -20.1745 -20.1745 -20.1457 -20.1457 -10.2168 -10.2168 -6.8442 -6.8442 -6.6071 -6.6071 -6.5419 -6.5419 -4.3640 -4.3640 -4.3225 -4.3225 -4.2869 -4.2869 -3.9217 -3.9217 -3.9076 -3.9076 -3.1018 -3.1018 -2.9070 -2.9070 -2.8544 -2.8544 -2.7142 -2.7142 -2.6682 -2.6682 -2.5721 -2.5721 -1.9620 -1.9620 -1.9257 -1.9257 -1.8924 -1.8924 5.7072 5.7072 8.4899 8.4899 9.5468 9.5468 10.6358 10.6358 11.6359 11.6359 11.9168 11.9168 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 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 ( 7581 PWs) bands (ev): -48.3261 -48.3261 -24.8006 -24.8006 -22.9384 -22.9384 -22.9180 -22.9180 -22.8869 -22.8869 -22.0984 -22.0984 -22.0494 -22.0494 -20.3397 -20.3397 -20.1732 -20.1732 -20.1536 -20.1536 -10.2156 -10.2156 -6.7647 -6.7647 -6.6192 -6.6192 -6.5462 -6.5462 -4.4383 -4.4383 -4.2762 -4.2762 -4.2096 -4.2096 -4.0587 -4.0587 -3.8483 -3.8483 -3.0895 -3.0895 -2.8857 -2.8857 -2.8438 -2.8438 -2.7208 -2.7208 -2.6917 -2.6917 -2.6341 -2.6341 -2.0148 -2.0148 -1.9623 -1.9623 -1.8510 -1.8510 5.7463 5.7463 8.6085 8.6085 9.8932 9.8932 10.3443 10.3443 11.5451 11.5451 11.8669 11.8669 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 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 ( 7587 PWs) bands (ev): -48.3261 -48.3261 -24.7924 -24.7924 -22.9432 -22.9432 -22.9194 -22.9194 -22.9102 -22.9102 -22.0872 -22.0872 -22.0369 -22.0369 -20.3418 -20.3418 -20.1712 -20.1712 -20.1610 -20.1610 -10.1979 -10.1979 -6.7020 -6.7020 -6.5970 -6.5970 -6.5376 -6.5376 -4.4878 -4.4878 -4.2186 -4.2186 -4.1576 -4.1576 -4.1411 -4.1411 -3.8208 -3.8208 -3.1265 -3.1265 -2.9305 -2.9305 -2.8925 -2.8925 -2.7273 -2.7273 -2.7100 -2.7100 -2.6220 -2.6220 -2.0627 -2.0627 -2.0352 -2.0352 -1.8195 -1.8195 5.8839 5.8839 8.8857 8.8857 9.8228 9.8228 10.5191 10.5191 11.0198 11.0198 11.5025 11.5025 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 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 ( 7586 PWs) bands (ev): -48.3261 -48.3261 -24.7897 -24.7897 -22.9455 -22.9455 -22.9268 -22.9268 -22.9026 -22.9026 -22.0786 -22.0786 -22.0490 -22.0490 -20.3413 -20.3413 -20.1687 -20.1687 -20.1635 -20.1635 -10.1812 -10.1812 -6.6884 -6.6884 -6.5901 -6.5901 -6.5367 -6.5367 -4.4446 -4.4446 -4.2397 -4.2397 -4.2082 -4.2082 -4.0892 -4.0892 -3.8531 -3.8531 -3.0812 -3.0812 -2.9711 -2.9711 -2.8720 -2.8720 -2.7451 -2.7451 -2.7109 -2.7109 -2.6814 -2.6814 -2.0941 -2.0941 -2.0039 -2.0039 -1.8538 -1.8538 5.9801 5.9801 9.2266 9.2266 9.7650 9.7650 9.8308 9.8308 11.3160 11.3160 11.6305 11.6305 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 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 ( 7596 PWs) bands (ev): -48.3261 -48.3261 -24.7953 -24.7953 -22.9418 -22.9418 -22.9174 -22.9174 -22.8885 -22.8885 -22.0808 -22.0808 -22.0738 -22.0738 -20.3395 -20.3395 -20.1724 -20.1724 -20.1540 -20.1540 -10.1823 -10.1823 -6.7622 -6.7622 -6.5866 -6.5866 -6.5374 -6.5374 -4.3503 -4.3503 -4.3330 -4.3330 -4.1581 -4.1581 -4.0961 -4.0961 -3.8856 -3.8856 -3.0576 -3.0576 -2.9336 -2.9336 -2.8726 -2.8726 -2.8010 -2.8010 -2.6857 -2.6857 -2.6434 -2.6434 -2.0539 -2.0539 -1.9349 -1.9349 -1.9125 -1.9125 5.9413 5.9413 8.9719 8.9719 9.3904 9.3904 10.3092 10.3092 11.5335 11.5335 11.8794 11.8794 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 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 ( 7558 PWs) bands (ev): -48.3261 -48.3261 -24.7953 -24.7953 -22.9408 -22.9408 -22.9193 -22.9193 -22.8877 -22.8877 -22.0799 -22.0799 -22.0746 -22.0746 -20.3393 -20.3393 -20.1729 -20.1729 -20.1534 -20.1534 -10.1823 -10.1823 -6.7620 -6.7620 -6.5878 -6.5878 -6.5363 -6.5363 -4.3898 -4.3898 -4.2600 -4.2600 -4.1895 -4.1895 -4.0975 -4.0975 -3.8920 -3.8920 -3.0040 -3.0040 -2.9630 -2.9630 -2.8581 -2.8581 -2.8220 -2.8220 -2.7459 -2.7459 -2.5951 -2.5951 -2.0339 -2.0339 -1.9808 -1.9808 -1.8861 -1.8861 5.9412 5.9412 8.9733 8.9733 9.3989 9.3989 10.2866 10.2866 11.4370 11.4370 12.0984 12.0984 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 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 ( 7596 PWs) bands (ev): -48.3261 -48.3261 -24.7953 -24.7953 -22.9418 -22.9418 -22.9174 -22.9174 -22.8885 -22.8885 -22.0808 -22.0808 -22.0738 -22.0738 -20.3395 -20.3395 -20.1724 -20.1724 -20.1540 -20.1540 -10.1823 -10.1823 -6.7622 -6.7622 -6.5866 -6.5866 -6.5374 -6.5374 -4.3503 -4.3503 -4.3330 -4.3330 -4.1581 -4.1581 -4.0961 -4.0961 -3.8856 -3.8856 -3.0576 -3.0576 -2.9336 -2.9336 -2.8726 -2.8726 -2.8010 -2.8010 -2.6857 -2.6857 -2.6434 -2.6434 -2.0539 -2.0539 -1.9349 -1.9349 -1.9125 -1.9125 5.9413 5.9413 8.9719 8.9719 9.3904 9.3904 10.3092 10.3092 11.5335 11.5335 11.8794 11.8794 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 the Fermi energy is 0.7858 ev ! total energy = -410.35559872 Ry Harris-Foulkes estimate = -410.35559872 Ry estimated scf accuracy < 9.6E-10 Ry The total energy is the sum of the following terms: one-electron contribution = -305.26742287 Ry hartree contribution = 178.03512245 Ry xc contribution = -84.43494233 Ry ewald contribution = -198.68835597 Ry smearing contrib. (-TS) = 0.00000000 Ry convergence has been achieved in 8 iterations Writing output data file NaAsF6.save init_run : 2.05s CPU 2.13s WALL ( 1 calls) electrons : 57.84s CPU 58.58s WALL ( 1 calls) Called by init_run: wfcinit : 1.92s CPU 1.97s WALL ( 1 calls) potinit : 0.02s CPU 0.03s WALL ( 1 calls) Called by electrons: c_bands : 50.12s CPU 50.73s WALL ( 8 calls) sum_band : 7.49s CPU 7.55s WALL ( 8 calls) v_of_rho : 0.05s CPU 0.05s WALL ( 9 calls) v_h : 0.01s CPU 0.00s WALL ( 9 calls) v_xc : 0.04s CPU 0.05s WALL ( 9 calls) newd : 0.12s CPU 0.13s WALL ( 9 calls) mix_rho : 0.04s CPU 0.03s WALL ( 8 calls) Called by c_bands: init_us_2 : 0.11s CPU 0.11s WALL ( 544 calls) cegterg : 49.22s CPU 49.71s WALL ( 256 calls) Called by sum_band: sum_band:bec : 0.20s CPU 0.19s WALL ( 256 calls) addusdens : 0.11s CPU 0.11s WALL ( 8 calls) Called by *egterg: h_psi : 36.20s CPU 36.56s WALL ( 1040 calls) s_psi : 1.04s CPU 0.98s WALL ( 1040 calls) g_psi : 0.06s CPU 0.08s WALL ( 752 calls) cdiaghg : 8.39s CPU 8.42s WALL ( 1008 calls) cegterg:over : 1.64s CPU 1.70s WALL ( 752 calls) cegterg:upda : 1.36s CPU 1.43s WALL ( 752 calls) cegterg:last : 0.47s CPU 0.52s WALL ( 256 calls) cdiaghg:chol : 0.44s CPU 0.49s WALL ( 1008 calls) cdiaghg:inve : 0.40s CPU 0.32s WALL ( 1008 calls) cdiaghg:para : 0.53s CPU 0.56s WALL ( 2016 calls) Called by h_psi: h_psi:vloc : 33.72s CPU 34.02s WALL ( 1040 calls) h_psi:vnl : 2.33s CPU 2.40s WALL ( 1040 calls) add_vuspsi : 0.96s CPU 0.98s WALL ( 1040 calls) General routines calbec : 1.82s CPU 1.87s WALL ( 1296 calls) fft : 0.10s CPU 0.09s WALL ( 263 calls) ffts : 0.03s CPU 0.02s WALL ( 68 calls) fftw : 37.66s CPU 38.11s WALL ( 225872 calls) interpolate : 0.04s CPU 0.05s WALL ( 68 calls) Parallel routines fft_scatter : 12.47s CPU 12.33s WALL ( 226203 calls) PWSCF : 1m 3.50s CPU 1m 5.70s WALL This run was terminated on: 13: 5: 9 3Jan2017 =------------------------------------------------------------------------------= JOB DONE. =------------------------------------------------------------------------------=