Program PWSCF v.5.3.0 (svn rev. 11974) starts on 5Jan2017 at 18: 2:10 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 64 53 15 2034 1532 231 Max 67 54 16 2036 1547 234 Sum 2335 1915 547 73265 55345 8363 bravais-lattice index = 14 lattice parameter (alat) = 10.1741 a.u. unit-cell volume = 744.6893 (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)= 10.174117 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 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. # 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 P read from file: /users/gautes/Pseudo/P.rel-pbe-n-rrkjus_psl.1.0.0.UPF MD5 check sum: 667ec27f6326587e4f0d1734a2230026 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 1147 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 F 7.00 18.99840 F( 1.00) Na 9.00 22.98980 Na( 1.00) P 5.00 30.97380 P( 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: 73265 G-vectors FFT dimensions: ( 60, 60, 60) Smooth grid: 55345 G-vectors FFT dimensions: ( 54, 54, 54) Largest allocated arrays est. size (Mb) dimensions Kohn-Sham Wavefunctions 0.42 Mb ( 402, 68) NL pseudopotentials 0.40 Mb ( 201, 132) Each V/rho on FFT grid 0.11 Mb ( 7200) Each G-vector array 0.02 Mb ( 2036) G-vector shells 0.00 Mb ( 508) Largest temporary arrays est. size (Mb) dimensions Auxiliary wavefunctions 1.67 Mb ( 402, 272) Each subspace H/S matrix 0.07 Mb ( 68, 68) Each matrix 0.27 Mb ( 132, 2, 68) Arrays for rho mixing 0.88 Mb ( 7200, 8) Check: negative/imaginary core charge= -0.000003 0.000000 Initial potential from superposition of free atoms starting charge 55.99355, renormalised to 56.00000 Starting wfc are 66 randomized atomic wfcs + 2 random wfc total cpu time spent up to now is 3.8 secs per-process dynamical memory: 45.7 Mb Self-consistent Calculation iteration # 1 ecut= 67.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.00E-02, avg # of iterations = 5.7 total cpu time spent up to now is 12.7 secs total energy = -403.87838712 Ry Harris-Foulkes estimate = -404.43740563 Ry estimated scf accuracy < 0.78885895 Ry iteration # 2 ecut= 67.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.41E-03, avg # of iterations = 3.0 total cpu time spent up to now is 20.0 secs total energy = -404.10110879 Ry Harris-Foulkes estimate = -404.33446940 Ry estimated scf accuracy < 0.44018695 Ry iteration # 3 ecut= 67.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 7.86E-04, avg # of iterations = 2.1 total cpu time spent up to now is 26.5 secs total energy = -404.19338150 Ry Harris-Foulkes estimate = -404.19351921 Ry estimated scf accuracy < 0.00288350 Ry iteration # 4 ecut= 67.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 5.15E-06, avg # of iterations = 4.6 total cpu time spent up to now is 34.7 secs total energy = -404.19411176 Ry Harris-Foulkes estimate = -404.19414743 Ry estimated scf accuracy < 0.00007786 Ry iteration # 5 ecut= 67.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.39E-07, avg # of iterations = 2.1 total cpu time spent up to now is 40.7 secs total energy = -404.19412311 Ry Harris-Foulkes estimate = -404.19412216 Ry estimated scf accuracy < 0.00000403 Ry iteration # 6 ecut= 67.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 7.20E-09, avg # of iterations = 2.1 total cpu time spent up to now is 47.3 secs total energy = -404.19412323 Ry Harris-Foulkes estimate = -404.19412376 Ry estimated scf accuracy < 0.00000140 Ry iteration # 7 ecut= 67.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.50E-09, avg # of iterations = 2.0 total cpu time spent up to now is 53.3 secs End of self-consistent calculation k = 0.0000 0.0000 0.0000 ( 6855 PWs) bands (ev): -48.0159 -48.0159 -25.7159 -25.7159 -23.1132 -23.1132 -23.1053 -23.1053 -23.1053 -23.1053 -21.9275 -21.9275 -21.9275 -21.9275 -20.0479 -20.0479 -19.8709 -19.8709 -19.8709 -19.8709 -9.5688 -9.5688 -6.8164 -6.8164 -6.8149 -6.8149 -6.8149 -6.8149 -5.0057 -5.0057 -5.0057 -5.0057 -4.9813 -4.9813 -4.0379 -4.0379 -4.0379 -4.0379 -2.3269 -2.3269 -2.2635 -2.2635 -2.2635 -2.2635 -2.2425 -2.2425 -2.2425 -2.2425 -2.2114 -2.2114 -1.0333 -1.0333 -0.9982 -0.9982 -0.9982 -0.9982 6.8928 6.8928 11.3114 11.3114 11.4335 11.4335 13.1262 13.1262 13.1656 13.1656 13.1656 13.1656 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 ( 6891 PWs) bands (ev): -48.0159 -48.0159 -25.7114 -25.7114 -23.1149 -23.1149 -23.1021 -23.1021 -23.0981 -23.0981 -21.9428 -21.9428 -21.9422 -21.9422 -20.0449 -20.0449 -19.8722 -19.8722 -19.8638 -19.8638 -9.5004 -9.5004 -6.8593 -6.8593 -6.7824 -6.7824 -6.7816 -6.7816 -4.9775 -4.9775 -4.9655 -4.9655 -4.9439 -4.9439 -4.0621 -4.0621 -4.0609 -4.0609 -2.4273 -2.4273 -2.3340 -2.3340 -2.3228 -2.3228 -2.2542 -2.2542 -2.2482 -2.2482 -2.2097 -2.2097 -1.0666 -1.0666 -1.0354 -1.0354 -1.0238 -1.0238 7.2105 7.2105 11.1999 11.1999 11.4129 11.4129 12.5702 12.5702 13.1458 13.1458 13.1601 13.1601 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 ( 6892 PWs) bands (ev): -48.0159 -48.0159 -25.7026 -25.7026 -23.1259 -23.1259 -23.0878 -23.0878 -23.0832 -23.0832 -21.9737 -21.9737 -21.9719 -21.9719 -20.0403 -20.0403 -19.8732 -19.8732 -19.8497 -19.8497 -9.3545 -9.3545 -6.9557 -6.9557 -6.7123 -6.7123 -6.7119 -6.7119 -4.9193 -4.9193 -4.8834 -4.8834 -4.8610 -4.8610 -4.1080 -4.1080 -4.1038 -4.1038 -2.6870 -2.6870 -2.4750 -2.4750 -2.4711 -2.4711 -2.2540 -2.2540 -2.2372 -2.2372 -2.1757 -2.1757 -1.1371 -1.1371 -1.1086 -1.1086 -1.0721 -1.0721 8.0472 8.0472 10.3496 10.3496 11.6655 11.6655 12.1885 12.1885 13.2926 13.2926 13.2974 13.2974 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 ( 6934 PWs) bands (ev): -48.0159 -48.0159 -25.6981 -25.6981 -23.1318 -23.1318 -23.0800 -23.0800 -23.0756 -23.0756 -21.9892 -21.9892 -21.9868 -21.9868 -20.0390 -20.0390 -19.8730 -19.8730 -19.8429 -19.8429 -9.2759 -9.2759 -7.0091 -7.0091 -6.6755 -6.6755 -6.6754 -6.6754 -4.8863 -4.8863 -4.8422 -4.8422 -4.8184 -4.8184 -4.1285 -4.1285 -4.1223 -4.1223 -2.8206 -2.8206 -2.5533 -2.5533 -2.5506 -2.5506 -2.2496 -2.2496 -2.2312 -2.2312 -2.1566 -2.1566 -1.1729 -1.1729 -1.1449 -1.1449 -1.0965 -1.0965 9.0543 9.0543 9.3014 9.3014 11.9240 11.9240 11.9779 11.9779 13.4214 13.4221 14.4107 14.4108 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 ( 6891 PWs) bands (ev): -48.0159 -48.0159 -25.7114 -25.7114 -23.1149 -23.1149 -23.1021 -23.1021 -23.0981 -23.0981 -21.9428 -21.9428 -21.9422 -21.9422 -20.0449 -20.0449 -19.8722 -19.8722 -19.8638 -19.8638 -9.5004 -9.5004 -6.8593 -6.8593 -6.7824 -6.7824 -6.7816 -6.7816 -4.9775 -4.9775 -4.9655 -4.9655 -4.9439 -4.9439 -4.0621 -4.0621 -4.0609 -4.0609 -2.4273 -2.4273 -2.3340 -2.3340 -2.3228 -2.3228 -2.2542 -2.2542 -2.2482 -2.2482 -2.2097 -2.2097 -1.0666 -1.0666 -1.0354 -1.0354 -1.0238 -1.0238 7.2105 7.2105 11.1999 11.1999 11.4129 11.4129 12.5702 12.5702 13.1458 13.1458 13.1601 13.1601 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 ( 6903 PWs) bands (ev): -48.0159 -48.0159 -25.7095 -25.7095 -23.1136 -23.1136 -23.1076 -23.1076 -23.0960 -23.0960 -21.9618 -21.9618 -21.9262 -21.9262 -20.0447 -20.0447 -19.8706 -19.8706 -19.8654 -19.8654 -9.4817 -9.4817 -6.8164 -6.8164 -6.7945 -6.7945 -6.7938 -6.7938 -5.0093 -5.0093 -4.9297 -4.9297 -4.9118 -4.9118 -4.1124 -4.1124 -4.0372 -4.0372 -2.4429 -2.4429 -2.3549 -2.3549 -2.3231 -2.3231 -2.2672 -2.2672 -2.2560 -2.2560 -2.2283 -2.2283 -1.0895 -1.0895 -1.0629 -1.0629 -1.0077 -1.0077 7.3147 7.3147 11.2435 11.2435 11.4186 11.4186 12.7788 12.7788 12.7982 12.7982 12.8127 12.8127 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 ( 6894 PWs) bands (ev): -48.0159 -48.0159 -25.7010 -25.7010 -23.1202 -23.1202 -23.1040 -23.1040 -23.0887 -23.0887 -21.9831 -21.9831 -21.9404 -21.9404 -20.0418 -20.0418 -19.8723 -19.8723 -19.8569 -19.8569 -9.3703 -9.3703 -6.8758 -6.8758 -6.7488 -6.7488 -6.7193 -6.7193 -4.9815 -4.9815 -4.8519 -4.8519 -4.8321 -4.8321 -4.1923 -4.1923 -4.0581 -4.0581 -2.6427 -2.6427 -2.4636 -2.4636 -2.3719 -2.3719 -2.3109 -2.3109 -2.2651 -2.2651 -2.2214 -2.2214 -1.1559 -1.1559 -1.1295 -1.1295 -1.0386 -1.0386 7.9750 7.9750 10.7907 10.7907 11.5077 11.5077 12.1120 12.1120 12.7666 12.7666 13.2480 13.2480 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 ( 6903 PWs) bands (ev): -48.0159 -48.0159 -25.6945 -25.6945 -23.1291 -23.1291 -23.0909 -23.0909 -23.0864 -23.0864 -21.9851 -21.9851 -21.9712 -21.9712 -20.0398 -20.0398 -19.8726 -19.8726 -19.8493 -19.8493 -9.2721 -9.2721 -6.9396 -6.9396 -6.6886 -6.6886 -6.6759 -6.6759 -4.9069 -4.9069 -4.8210 -4.8210 -4.7873 -4.7873 -4.2193 -4.2193 -4.1063 -4.1063 -2.7677 -2.7677 -2.5397 -2.5397 -2.5028 -2.5028 -2.3311 -2.3311 -2.2657 -2.2657 -2.1958 -2.1958 -1.1962 -1.1962 -1.1610 -1.1610 -1.0956 -1.0956 8.9913 8.9913 9.7725 9.7725 11.5386 11.5386 11.9031 11.9031 13.0147 13.0147 13.4170 13.4171 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 ( 6904 PWs) bands (ev): -48.0159 -48.0159 -25.6966 -25.6966 -23.1258 -23.1258 -23.1004 -23.1004 -23.0776 -23.0776 -21.9880 -21.9880 -21.9657 -21.9657 -20.0397 -20.0397 -19.8730 -19.8730 -19.8494 -19.8494 -9.2930 -9.2930 -6.9360 -6.9360 -6.7130 -6.7130 -6.6754 -6.6754 -4.8845 -4.8845 -4.8492 -4.8492 -4.8214 -4.8214 -4.1599 -4.1599 -4.1394 -4.1394 -2.7298 -2.7298 -2.5218 -2.5218 -2.4646 -2.4646 -2.3315 -2.3315 -2.2841 -2.2841 -2.1904 -2.1904 -1.1729 -1.1729 -1.1391 -1.1391 -1.1065 -1.1065 8.6270 8.6270 10.1368 10.1368 11.5160 11.5160 11.7761 11.7761 13.3756 13.3756 13.4955 13.4955 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 ( 6909 PWs) bands (ev): -48.0159 -48.0159 -25.7050 -25.7050 -23.1149 -23.1149 -23.1094 -23.1094 -23.0840 -23.0840 -21.9735 -21.9735 -21.9445 -21.9445 -20.0421 -20.0421 -19.8729 -19.8729 -19.8568 -19.8568 -9.4097 -9.4097 -6.8857 -6.8857 -6.7736 -6.7736 -6.7236 -6.7236 -4.9507 -4.9507 -4.9131 -4.9131 -4.8780 -4.8780 -4.1143 -4.1143 -4.0823 -4.0823 -2.5902 -2.5902 -2.3805 -2.3805 -2.3368 -2.3368 -2.3186 -2.3186 -2.2887 -2.2887 -2.2051 -2.2051 -1.1165 -1.1165 -1.0858 -1.0858 -1.0533 -1.0533 7.6997 7.6997 10.9270 10.9270 11.5250 11.5250 11.9614 11.9614 13.2286 13.2286 13.5478 13.5478 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 ( 6892 PWs) bands (ev): -48.0159 -48.0159 -25.7026 -25.7026 -23.1259 -23.1259 -23.0878 -23.0878 -23.0832 -23.0832 -21.9737 -21.9737 -21.9719 -21.9719 -20.0403 -20.0403 -19.8732 -19.8732 -19.8497 -19.8497 -9.3545 -9.3545 -6.9557 -6.9557 -6.7123 -6.7123 -6.7119 -6.7119 -4.9193 -4.9193 -4.8834 -4.8834 -4.8610 -4.8610 -4.1080 -4.1080 -4.1038 -4.1038 -2.6870 -2.6870 -2.4750 -2.4750 -2.4711 -2.4711 -2.2540 -2.2540 -2.2372 -2.2372 -2.1757 -2.1757 -1.1371 -1.1371 -1.1086 -1.1086 -1.0721 -1.0721 8.0472 8.0472 10.3496 10.3496 11.6655 11.6655 12.1885 12.1885 13.2926 13.2926 13.2974 13.2974 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 ( 6894 PWs) bands (ev): -48.0159 -48.0159 -25.7010 -25.7010 -23.1202 -23.1202 -23.1040 -23.1040 -23.0887 -23.0887 -21.9831 -21.9831 -21.9404 -21.9404 -20.0418 -20.0418 -19.8723 -19.8723 -19.8569 -19.8569 -9.3703 -9.3703 -6.8758 -6.8758 -6.7488 -6.7488 -6.7193 -6.7193 -4.9815 -4.9815 -4.8519 -4.8519 -4.8321 -4.8321 -4.1923 -4.1923 -4.0581 -4.0581 -2.6427 -2.6427 -2.4636 -2.4636 -2.3719 -2.3719 -2.3109 -2.3109 -2.2651 -2.2651 -2.2214 -2.2214 -1.1559 -1.1559 -1.1295 -1.1295 -1.0386 -1.0386 7.9750 7.9750 10.7907 10.7907 11.5077 11.5077 12.1120 12.1120 12.7666 12.7666 13.2480 13.2480 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 ( 6915 PWs) bands (ev): -48.0159 -48.0159 -25.6935 -25.6935 -23.1182 -23.1182 -23.1122 -23.1122 -23.1052 -23.1052 -21.9863 -21.9863 -21.9234 -21.9234 -20.0437 -20.0437 -19.8699 -19.8699 -19.8642 -19.8642 -9.3262 -9.3262 -6.7501 -6.7501 -6.7498 -6.7498 -6.7427 -6.7427 -5.0290 -5.0290 -4.7665 -4.7665 -4.7486 -4.7486 -4.3371 -4.3371 -4.0354 -4.0354 -2.7023 -2.7023 -2.5092 -2.5092 -2.4746 -2.4746 -2.3217 -2.3217 -2.2564 -2.2564 -2.2293 -2.2293 -1.2229 -1.2229 -1.1990 -1.1990 -1.0124 -1.0124 8.4149 8.4149 11.0027 11.0027 11.1666 11.1666 12.3278 12.3278 12.4937 12.4937 12.5088 12.5088 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 ( 6901 PWs) bands (ev): -48.0159 -48.0159 -25.6874 -25.6874 -23.1249 -23.1249 -23.1119 -23.1119 -23.1064 -23.1064 -21.9792 -21.9792 -21.9382 -21.9382 -20.0433 -20.0433 -19.8707 -19.8707 -19.8624 -19.8624 -9.2644 -9.2644 -6.7926 -6.7926 -6.7144 -6.7144 -6.6717 -6.6717 -4.9957 -4.9957 -4.7293 -4.7293 -4.7055 -4.7055 -4.4049 -4.4049 -4.0614 -4.0614 -2.7601 -2.7601 -2.5537 -2.5537 -2.5189 -2.5189 -2.3399 -2.3399 -2.3174 -2.3174 -2.2293 -2.2293 -1.2594 -1.2594 -1.2327 -1.2327 -1.0431 -1.0431 9.2499 9.2499 10.5332 10.5332 10.7204 10.7204 11.9005 11.9005 12.5704 12.5704 12.9362 12.9362 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 ( 6895 PWs) bands (ev): -48.0159 -48.0159 -25.6890 -25.6890 -23.1229 -23.1229 -23.1154 -23.1154 -23.0890 -23.0890 -21.9706 -21.9706 -21.9688 -21.9688 -20.0409 -20.0409 -19.8717 -19.8717 -19.8559 -19.8559 -9.2471 -9.2471 -6.8567 -6.8567 -6.6922 -6.6922 -6.6766 -6.6766 -4.9078 -4.9078 -4.7930 -4.7930 -4.7434 -4.7434 -4.3153 -4.3153 -4.1192 -4.1192 -2.6488 -2.6488 -2.6059 -2.6059 -2.4819 -2.4819 -2.4207 -2.4207 -2.3523 -2.3523 -2.2097 -2.2097 -1.2336 -1.2336 -1.1880 -1.1880 -1.1036 -1.1036 9.5621 9.5621 10.0991 10.0991 10.5838 10.5838 11.7936 11.7936 12.9122 12.9122 13.3882 13.3882 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 ( 6904 PWs) bands (ev): -48.0159 -48.0159 -25.6966 -25.6966 -23.1258 -23.1258 -23.1004 -23.1004 -23.0776 -23.0776 -21.9880 -21.9880 -21.9657 -21.9657 -20.0397 -20.0397 -19.8730 -19.8730 -19.8494 -19.8494 -9.2930 -9.2930 -6.9360 -6.9360 -6.7130 -6.7130 -6.6754 -6.6754 -4.8845 -4.8845 -4.8492 -4.8492 -4.8214 -4.8214 -4.1599 -4.1599 -4.1394 -4.1394 -2.7298 -2.7298 -2.5218 -2.5218 -2.4646 -2.4646 -2.3315 -2.3315 -2.2841 -2.2841 -2.1904 -2.1904 -1.1729 -1.1729 -1.1391 -1.1391 -1.1065 -1.1065 8.6270 8.6270 10.1368 10.1368 11.5160 11.5160 11.7761 11.7761 13.3756 13.3756 13.4955 13.4955 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 ( 6934 PWs) bands (ev): -48.0159 -48.0159 -25.6981 -25.6981 -23.1318 -23.1318 -23.0800 -23.0800 -23.0756 -23.0756 -21.9892 -21.9892 -21.9868 -21.9868 -20.0390 -20.0390 -19.8730 -19.8730 -19.8429 -19.8429 -9.2759 -9.2759 -7.0091 -7.0091 -6.6755 -6.6755 -6.6754 -6.6754 -4.8863 -4.8863 -4.8422 -4.8422 -4.8184 -4.8184 -4.1285 -4.1285 -4.1223 -4.1223 -2.8206 -2.8206 -2.5533 -2.5533 -2.5506 -2.5506 -2.2496 -2.2496 -2.2312 -2.2312 -2.1566 -2.1566 -1.1729 -1.1729 -1.1449 -1.1449 -1.0965 -1.0965 9.0543 9.0543 9.3014 9.3014 11.9240 11.9240 11.9779 11.9779 13.4214 13.4220 14.4107 14.4110 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 ( 6903 PWs) bands (ev): -48.0159 -48.0159 -25.6945 -25.6945 -23.1291 -23.1291 -23.0909 -23.0909 -23.0864 -23.0864 -21.9851 -21.9851 -21.9712 -21.9712 -20.0398 -20.0398 -19.8726 -19.8726 -19.8493 -19.8493 -9.2721 -9.2721 -6.9396 -6.9396 -6.6886 -6.6886 -6.6759 -6.6759 -4.9069 -4.9069 -4.8210 -4.8210 -4.7873 -4.7873 -4.2193 -4.2193 -4.1063 -4.1063 -2.7677 -2.7677 -2.5397 -2.5397 -2.5028 -2.5028 -2.3311 -2.3311 -2.2657 -2.2657 -2.1958 -2.1958 -1.1962 -1.1962 -1.1610 -1.1610 -1.0956 -1.0956 8.9913 8.9913 9.7725 9.7725 11.5386 11.5386 11.9031 11.9031 13.0147 13.0147 13.4171 13.4171 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 ( 6901 PWs) bands (ev): -48.0159 -48.0159 -25.6874 -25.6874 -23.1249 -23.1249 -23.1119 -23.1119 -23.1064 -23.1064 -21.9792 -21.9792 -21.9382 -21.9382 -20.0433 -20.0433 -19.8707 -19.8707 -19.8624 -19.8624 -9.2644 -9.2644 -6.7926 -6.7926 -6.7144 -6.7144 -6.6717 -6.6717 -4.9957 -4.9957 -4.7293 -4.7293 -4.7055 -4.7055 -4.4049 -4.4049 -4.0614 -4.0614 -2.7601 -2.7601 -2.5537 -2.5537 -2.5189 -2.5189 -2.3399 -2.3399 -2.3174 -2.3174 -2.2293 -2.2293 -1.2594 -1.2594 -1.2327 -1.2327 -1.0431 -1.0431 9.2499 9.2499 10.5332 10.5332 10.7204 10.7204 11.9005 11.9005 12.5704 12.5704 12.9362 12.9362 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 ( 6918 PWs) bands (ev): -48.0159 -48.0159 -25.6838 -25.6838 -23.1278 -23.1278 -23.1189 -23.1189 -23.1145 -23.1145 -21.9763 -21.9763 -21.9220 -21.9220 -20.0458 -20.0458 -19.8696 -19.8696 -19.8686 -19.8686 -9.2605 -9.2605 -6.7271 -6.7271 -6.7271 -6.7271 -6.6532 -6.6532 -5.0391 -5.0391 -4.6788 -4.6788 -4.6593 -4.6593 -4.5001 -4.5001 -4.0343 -4.0343 -2.8174 -2.8174 -2.5902 -2.5902 -2.5555 -2.5555 -2.3502 -2.3502 -2.2542 -2.2542 -2.2269 -2.2269 -1.2943 -1.2943 -1.2711 -1.2711 -1.0138 -1.0138 9.7630 9.7630 9.9692 9.9692 10.9169 10.9169 12.2558 12.2558 12.4009 12.4009 12.4160 12.4160 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 ( 6894 PWs) bands (ev): -48.0159 -48.0159 -25.7010 -25.7010 -23.1202 -23.1202 -23.1040 -23.1040 -23.0887 -23.0887 -21.9831 -21.9831 -21.9404 -21.9404 -20.0418 -20.0418 -19.8723 -19.8723 -19.8569 -19.8569 -9.3703 -9.3703 -6.8758 -6.8758 -6.7488 -6.7488 -6.7193 -6.7193 -4.9815 -4.9815 -4.8519 -4.8519 -4.8321 -4.8321 -4.1923 -4.1923 -4.0581 -4.0581 -2.6427 -2.6427 -2.4636 -2.4636 -2.3719 -2.3719 -2.3109 -2.3109 -2.2651 -2.2651 -2.2214 -2.2214 -1.1559 -1.1559 -1.1295 -1.1295 -1.0386 -1.0386 7.9750 7.9750 10.7907 10.7907 11.5077 11.5077 12.1120 12.1120 12.7666 12.7666 13.2480 13.2480 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 ( 6909 PWs) bands (ev): -48.0159 -48.0159 -25.7050 -25.7050 -23.1149 -23.1149 -23.1094 -23.1094 -23.0840 -23.0840 -21.9735 -21.9735 -21.9445 -21.9445 -20.0421 -20.0421 -19.8729 -19.8729 -19.8568 -19.8568 -9.4097 -9.4097 -6.8857 -6.8857 -6.7736 -6.7736 -6.7236 -6.7236 -4.9507 -4.9507 -4.9131 -4.9131 -4.8780 -4.8780 -4.1143 -4.1143 -4.0823 -4.0823 -2.5902 -2.5902 -2.3805 -2.3805 -2.3368 -2.3368 -2.3186 -2.3186 -2.2887 -2.2887 -2.2051 -2.2051 -1.1165 -1.1165 -1.0858 -1.0858 -1.0533 -1.0533 7.6997 7.6997 10.9270 10.9270 11.5250 11.5250 11.9614 11.9614 13.2286 13.2286 13.5478 13.5478 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 ( 6913 PWs) bands (ev): -48.0159 -48.0159 -25.6930 -25.6930 -23.1194 -23.1194 -23.1144 -23.1144 -23.0886 -23.0886 -21.9859 -21.9859 -21.9484 -21.9484 -20.0413 -20.0413 -19.8722 -19.8722 -19.8561 -19.8561 -9.2891 -9.2891 -6.8568 -6.8568 -6.7311 -6.7311 -6.6774 -6.6774 -4.9502 -4.9502 -4.8091 -4.8091 -4.7569 -4.7569 -4.2816 -4.2816 -4.0865 -4.0865 -2.7159 -2.7159 -2.5175 -2.5175 -2.4592 -2.4592 -2.3318 -2.3318 -2.3009 -2.3009 -2.2516 -2.2516 -1.2172 -1.2172 -1.1704 -1.1704 -1.0715 -1.0715 8.7247 8.7247 10.5653 10.5653 11.2310 11.2310 11.5707 11.5707 12.9646 12.9646 13.3187 13.3187 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 ( 6884 PWs) bands (ev): -48.0159 -48.0159 -25.6890 -25.6890 -23.1258 -23.1258 -23.1110 -23.1110 -23.0904 -23.0904 -21.9710 -21.9710 -21.9685 -21.9685 -20.0409 -20.0409 -19.8713 -19.8713 -19.8562 -19.8562 -9.2471 -9.2471 -6.8569 -6.8569 -6.6870 -6.6870 -6.6816 -6.6816 -4.8740 -4.8740 -4.8560 -4.8560 -4.7139 -4.7139 -4.3166 -4.3166 -4.1161 -4.1161 -2.6963 -2.6963 -2.5727 -2.5727 -2.4886 -2.4886 -2.4032 -2.4032 -2.3017 -2.3017 -2.2583 -2.2583 -1.2507 -1.2507 -1.1488 -1.1488 -1.1258 -1.1258 9.7150 9.7150 9.7734 9.7734 11.0428 11.0428 11.3905 11.3905 12.9025 12.9025 13.8413 13.8413 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 ( 6903 PWs) bands (ev): -48.0159 -48.0159 -25.6945 -25.6945 -23.1291 -23.1291 -23.0909 -23.0909 -23.0864 -23.0864 -21.9851 -21.9851 -21.9712 -21.9712 -20.0398 -20.0398 -19.8726 -19.8726 -19.8493 -19.8493 -9.2721 -9.2721 -6.9396 -6.9396 -6.6886 -6.6886 -6.6759 -6.6759 -4.9069 -4.9069 -4.8210 -4.8210 -4.7873 -4.7873 -4.2193 -4.2193 -4.1063 -4.1063 -2.7677 -2.7677 -2.5397 -2.5397 -2.5028 -2.5028 -2.3311 -2.3311 -2.2657 -2.2657 -2.1958 -2.1958 -1.1962 -1.1962 -1.1610 -1.1610 -1.0956 -1.0956 8.9913 8.9913 9.7725 9.7725 11.5386 11.5386 11.9031 11.9031 13.0147 13.0147 13.4171 13.4171 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 ( 6904 PWs) bands (ev): -48.0159 -48.0159 -25.6966 -25.6966 -23.1258 -23.1258 -23.1004 -23.1004 -23.0776 -23.0776 -21.9880 -21.9880 -21.9657 -21.9657 -20.0397 -20.0397 -19.8730 -19.8730 -19.8494 -19.8494 -9.2930 -9.2930 -6.9360 -6.9360 -6.7130 -6.7130 -6.6754 -6.6754 -4.8845 -4.8845 -4.8492 -4.8492 -4.8214 -4.8214 -4.1599 -4.1599 -4.1394 -4.1394 -2.7298 -2.7298 -2.5218 -2.5218 -2.4646 -2.4646 -2.3315 -2.3315 -2.2841 -2.2841 -2.1904 -2.1904 -1.1729 -1.1729 -1.1391 -1.1391 -1.1065 -1.1065 8.6270 8.6270 10.1368 10.1368 11.5160 11.5160 11.7761 11.7761 13.3756 13.3756 13.4955 13.4955 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 ( 6913 PWs) bands (ev): -48.0159 -48.0159 -25.6930 -25.6930 -23.1194 -23.1194 -23.1144 -23.1144 -23.0886 -23.0886 -21.9859 -21.9859 -21.9484 -21.9484 -20.0413 -20.0413 -19.8722 -19.8722 -19.8561 -19.8561 -9.2891 -9.2891 -6.8568 -6.8568 -6.7311 -6.7311 -6.6774 -6.6774 -4.9502 -4.9502 -4.8091 -4.8091 -4.7569 -4.7569 -4.2816 -4.2816 -4.0865 -4.0865 -2.7159 -2.7159 -2.5175 -2.5175 -2.4592 -2.4592 -2.3318 -2.3318 -2.3009 -2.3009 -2.2516 -2.2516 -1.2172 -1.2172 -1.1704 -1.1704 -1.0715 -1.0715 8.7247 8.7247 10.5653 10.5653 11.2310 11.2310 11.5707 11.5707 12.9646 12.9646 13.3187 13.3187 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 ( 6901 PWs) bands (ev): -48.0159 -48.0159 -25.6874 -25.6874 -23.1249 -23.1249 -23.1119 -23.1119 -23.1064 -23.1064 -21.9792 -21.9792 -21.9382 -21.9382 -20.0433 -20.0433 -19.8707 -19.8707 -19.8624 -19.8624 -9.2644 -9.2644 -6.7926 -6.7926 -6.7144 -6.7144 -6.6717 -6.6717 -4.9957 -4.9957 -4.7293 -4.7293 -4.7055 -4.7055 -4.4049 -4.4049 -4.0614 -4.0614 -2.7601 -2.7601 -2.5537 -2.5537 -2.5189 -2.5189 -2.3399 -2.3399 -2.3174 -2.3174 -2.2293 -2.2293 -1.2594 -1.2594 -1.2327 -1.2327 -1.0431 -1.0431 9.2499 9.2499 10.5332 10.5332 10.7204 10.7204 11.9005 11.9005 12.5704 12.5704 12.9362 12.9362 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 ( 6880 PWs) bands (ev): -48.0159 -48.0159 -25.6854 -25.6854 -23.1255 -23.1255 -23.1191 -23.1191 -23.1011 -23.1011 -21.9722 -21.9722 -21.9479 -21.9479 -20.0429 -20.0429 -19.8688 -19.8688 -19.8640 -19.8640 -9.2433 -9.2433 -6.7781 -6.7781 -6.7091 -6.7091 -6.6722 -6.6722 -4.9566 -4.9566 -4.7733 -4.7733 -4.6679 -4.6679 -4.4169 -4.4169 -4.0859 -4.0859 -2.7237 -2.7237 -2.5993 -2.5993 -2.4975 -2.4975 -2.3547 -2.3547 -2.3198 -2.3198 -2.2901 -2.2901 -1.2847 -1.2847 -1.2080 -1.2080 -1.0745 -1.0745 9.9370 9.9370 10.2953 10.2953 10.4383 10.4383 11.2850 11.2850 12.8227 12.8227 13.2924 13.2924 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 ( 6884 PWs) bands (ev): -48.0159 -48.0159 -25.6890 -25.6890 -23.1258 -23.1258 -23.1110 -23.1110 -23.0904 -23.0904 -21.9710 -21.9710 -21.9685 -21.9685 -20.0409 -20.0409 -19.8713 -19.8713 -19.8562 -19.8562 -9.2471 -9.2471 -6.8569 -6.8569 -6.6870 -6.6870 -6.6816 -6.6816 -4.8740 -4.8740 -4.8560 -4.8560 -4.7139 -4.7139 -4.3166 -4.3166 -4.1161 -4.1161 -2.6963 -2.6963 -2.5727 -2.5727 -2.4886 -2.4886 -2.4032 -2.4032 -2.3017 -2.3017 -2.2583 -2.2583 -1.2507 -1.2507 -1.1488 -1.1488 -1.1258 -1.1258 9.7150 9.7150 9.7734 9.7734 11.0428 11.0428 11.3905 11.3905 12.9025 12.9025 13.8413 13.8413 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 ( 6895 PWs) bands (ev): -48.0159 -48.0159 -25.6890 -25.6890 -23.1229 -23.1229 -23.1154 -23.1154 -23.0890 -23.0890 -21.9706 -21.9706 -21.9688 -21.9688 -20.0409 -20.0409 -19.8717 -19.8717 -19.8559 -19.8559 -9.2471 -9.2471 -6.8567 -6.8567 -6.6922 -6.6922 -6.6766 -6.6766 -4.9078 -4.9078 -4.7930 -4.7930 -4.7434 -4.7434 -4.3153 -4.3153 -4.1192 -4.1192 -2.6488 -2.6488 -2.6059 -2.6059 -2.4819 -2.4819 -2.4207 -2.4207 -2.3523 -2.3523 -2.2097 -2.2097 -1.2336 -1.2336 -1.1880 -1.1880 -1.1036 -1.1036 9.5621 9.5621 10.0991 10.0991 10.5838 10.5838 11.7936 11.7936 12.9122 12.9122 13.3882 13.3882 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 ( 6884 PWs) bands (ev): -48.0159 -48.0159 -25.6890 -25.6890 -23.1258 -23.1258 -23.1110 -23.1110 -23.0904 -23.0904 -21.9710 -21.9710 -21.9685 -21.9685 -20.0409 -20.0409 -19.8713 -19.8713 -19.8562 -19.8562 -9.2471 -9.2471 -6.8569 -6.8569 -6.6870 -6.6870 -6.6816 -6.6816 -4.8740 -4.8740 -4.8560 -4.8560 -4.7139 -4.7139 -4.3166 -4.3166 -4.1161 -4.1161 -2.6963 -2.6963 -2.5727 -2.5727 -2.4886 -2.4886 -2.4032 -2.4032 -2.3017 -2.3017 -2.2583 -2.2583 -1.2507 -1.2507 -1.1488 -1.1488 -1.1258 -1.1258 9.7150 9.7150 9.7734 9.7734 11.0428 11.0428 11.3905 11.3905 12.9025 12.9025 13.8413 13.8414 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 6.6280 ev ! total energy = -404.19412343 Ry Harris-Foulkes estimate = -404.19412343 Ry estimated scf accuracy < 5.8E-09 Ry The total energy is the sum of the following terms: one-electron contribution = -315.59508148 Ry hartree contribution = 183.74621967 Ry xc contribution = -77.87436977 Ry ewald contribution = -194.47089185 Ry smearing contrib. (-TS) = -0.00000000 Ry convergence has been achieved in 7 iterations Writing output data file NaPF6.save init_run : 2.00s CPU 2.12s WALL ( 1 calls) electrons : 48.77s CPU 49.48s WALL ( 1 calls) Called by init_run: wfcinit : 1.75s CPU 1.81s WALL ( 1 calls) potinit : 0.02s CPU 0.02s WALL ( 1 calls) Called by electrons: c_bands : 42.07s CPU 42.66s WALL ( 7 calls) sum_band : 6.36s CPU 6.41s WALL ( 7 calls) v_of_rho : 0.04s CPU 0.04s WALL ( 8 calls) v_h : 0.00s CPU 0.00s WALL ( 8 calls) v_xc : 0.03s CPU 0.04s WALL ( 8 calls) newd : 0.29s CPU 0.32s WALL ( 8 calls) mix_rho : 0.02s CPU 0.02s WALL ( 7 calls) Called by c_bands: init_us_2 : 0.12s CPU 0.14s WALL ( 480 calls) cegterg : 41.00s CPU 41.41s WALL ( 224 calls) Called by sum_band: sum_band:bec : 0.39s CPU 0.41s WALL ( 224 calls) addusdens : 0.22s CPU 0.24s WALL ( 7 calls) Called by *egterg: h_psi : 29.81s CPU 30.13s WALL ( 948 calls) s_psi : 0.91s CPU 1.00s WALL ( 948 calls) g_psi : 0.05s CPU 0.06s WALL ( 692 calls) cdiaghg : 7.57s CPU 7.58s WALL ( 916 calls) cegterg:over : 1.46s CPU 1.41s WALL ( 692 calls) cegterg:upda : 1.11s CPU 1.17s WALL ( 692 calls) cegterg:last : 0.41s CPU 0.41s WALL ( 224 calls) cdiaghg:chol : 0.44s CPU 0.44s WALL ( 916 calls) cdiaghg:inve : 0.30s CPU 0.29s WALL ( 916 calls) cdiaghg:para : 0.48s CPU 0.49s WALL ( 1832 calls) Called by h_psi: h_psi:vloc : 27.29s CPU 27.53s WALL ( 948 calls) h_psi:vnl : 2.43s CPU 2.48s WALL ( 948 calls) add_vuspsi : 1.22s CPU 1.14s WALL ( 948 calls) General routines calbec : 1.67s CPU 1.78s WALL ( 1172 calls) fft : 0.10s CPU 0.08s WALL ( 232 calls) ffts : 0.02s CPU 0.02s WALL ( 60 calls) fftw : 30.66s CPU 30.81s WALL ( 201068 calls) interpolate : 0.05s CPU 0.04s WALL ( 60 calls) Parallel routines fft_scatter : 9.95s CPU 10.00s WALL ( 201360 calls) PWSCF : 54.72s CPU 57.68s WALL This run was terminated on: 18: 3: 7 5Jan2017 =------------------------------------------------------------------------------= JOB DONE. =------------------------------------------------------------------------------=