Program PWSCF v.5.3.0 (svn rev. 11974) starts on 5Jan2017 at 17:20:53 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 Nb.rel-pbe-spn-rrkjus_psl.1.0.0.UPF: wavefunction(s) 4S 4P 4P 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 53 53 15 1535 1535 232 Max 54 54 16 1538 1538 235 Sum 1915 1915 547 55345 55345 8393 bravais-lattice index = 14 lattice parameter (alat) = 9.3189 a.u. unit-cell volume = 572.2454 (a.u.)^3 number of atoms/cell = 6 number of atomic types = 2 number of electrons = 82.00 number of Kohn-Sham states= 98 kinetic-energy cutoff = 80.0000 Ry charge density cutoff = 320.0000 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)= 9.318924 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 Cr read from file: /users/gautes/Pseudo/Cr.rel-pbe-oncvpsp.UPF MD5 check sum: 05b5af6f30ea3763d55f309fcccb1da3 Pseudo is Norm-conserving, Zval = 14.0 Generated using ONCVPSP code by D. R. Hamann Using radial grid of 1638 points, 10 beta functions with: l(1) = 0 l(2) = 0 l(3) = 1 l(4) = 1 l(5) = 1 l(6) = 1 l(7) = 2 l(8) = 2 l(9) = 2 l(10) = 2 PseudoPot. # 2 for Nb read from file: /users/gautes/Pseudo/Nb.rel-pbe-spn-rrkjus_psl.1.0.0.UPF MD5 check sum: c1e153ab096482f446ae869583c6ae55 Pseudo is Ultrasoft + core correction, Zval = 13.0 Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9656 Using radial grid of 1227 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 Cr 14.00 51.99610 Cr( 1.00) Nb 13.00 92.90640 Nb( 1.00) 12 Sym. Ops., with inversion, found (10 have fractional translation) s frac. trans. isym = 1 identity cryst. s( 1) = ( 1 0 0 ) ( 0 1 0 ) ( 0 0 1 ) cart. s( 1) = ( 1.0000000 0.0000000 0.0000000 ) ( 0.0000000 1.0000000 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) isym = 2 180 deg rotation - cart. axis [1,0,0] cryst. s( 2) = ( 1 0 0 ) f =( 0.0000000 ) ( 1 -1 0 ) ( 0.5000000 ) ( 1 0 -1 ) ( 0.5000000 ) cart. s( 2) = ( 1.0000000 -0.0000000 -0.0000000 ) f =( 0.5000000 ) ( 0.0000000 -1.0000000 -0.0000000 ) ( 0.5773503 ) ( 0.0000000 0.0000000 -1.0000000 ) ( 0.4082483 ) isym = 3 120 deg rotation - cryst. axis [0,0,1] cryst. s( 3) = ( -1 1 0 ) f =( 0.5000000 ) ( -1 0 0 ) ( 0.0000000 ) ( -1 0 1 ) ( 0.0000000 ) cart. s( 3) = ( -0.5000000 -0.8660254 0.0000000 ) f =( 0.5000000 ) ( 0.8660254 -0.5000000 -0.0000000 ) ( 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) ( 0.0000000 ) isym = 4 120 deg rotation - cryst. axis [0,0,-1] cryst. s( 4) = ( 0 -1 0 ) f =( 0.0000000 ) ( 1 -1 0 ) ( 0.5000000 ) ( 0 -1 1 ) ( 0.0000000 ) cart. s( 4) = ( -0.5000000 0.8660254 0.0000000 ) f =( 0.2500000 ) ( -0.8660254 -0.5000000 0.0000000 ) ( 0.4330127 ) ( 0.0000000 0.0000000 1.0000000 ) ( 0.0000000 ) isym = 5 180 deg rotation - cryst. axis [0,1,0] cryst. s( 5) = ( 0 -1 0 ) f =( -0.5000000 ) ( -1 0 0 ) ( 0.5000000 ) ( 0 0 -1 ) ( 0.5000000 ) cart. s( 5) = ( -0.5000000 -0.8660254 -0.0000000 ) f =( 0.0000000 ) ( -0.8660254 0.5000000 0.0000000 ) ( 0.5773503 ) ( 0.0000000 0.0000000 -1.0000000 ) ( 0.4082483 ) isym = 6 180 deg rotation - cryst. axis [1,1,0] cryst. s( 6) = ( -1 1 0 ) f =( 0.5000000 ) ( 0 1 0 ) ( 0.0000000 ) ( 0 1 -1 ) ( 0.5000000 ) cart. s( 6) = ( -0.5000000 0.8660254 -0.0000000 ) f =( 0.7500000 ) ( 0.8660254 0.5000000 -0.0000000 ) ( 0.1443376 ) ( 0.0000000 0.0000000 -1.0000000 ) ( 0.4082483 ) isym = 7 inversion cryst. s( 7) = ( -1 0 0 ) f =( 0.5000000 ) ( 0 -1 0 ) ( 0.5000000 ) ( 0 0 -1 ) ( 0.5000000 ) cart. s( 7) = ( -1.0000000 0.0000000 0.0000000 ) f =( 1.0000000 ) ( 0.0000000 -1.0000000 -0.0000000 ) ( 0.5773503 ) ( 0.0000000 0.0000000 -1.0000000 ) ( 0.4082483 ) isym = 8 inv. 180 deg rotation - cart. axis [1,0,0] cryst. s( 8) = ( -1 0 0 ) f =( 0.5000000 ) ( -1 1 0 ) ( 0.0000000 ) ( -1 0 1 ) ( 0.0000000 ) cart. s( 8) = ( -1.0000000 0.0000000 0.0000000 ) f =( 0.5000000 ) ( 0.0000000 1.0000000 0.0000000 ) ( 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) ( 0.0000000 ) isym = 9 inv. 120 deg rotation - cryst. axis [0,0,1] cryst. s( 9) = ( 1 -1 0 ) f =( 0.0000000 ) ( 1 0 0 ) ( 0.5000000 ) ( 1 0 -1 ) ( 0.5000000 ) cart. s( 9) = ( 0.5000000 0.8660254 -0.0000000 ) f =( 0.5000000 ) ( -0.8660254 0.5000000 0.0000000 ) ( 0.5773503 ) ( 0.0000000 0.0000000 -1.0000000 ) ( 0.4082483 ) isym = 10 inv. 120 deg rotation - cryst. axis [0,0,-1] cryst. s(10) = ( 0 1 0 ) f =( -0.5000000 ) ( -1 1 0 ) ( 0.0000000 ) ( 0 1 -1 ) ( 0.5000000 ) cart. s(10) = ( 0.5000000 -0.8660254 -0.0000000 ) f =( -0.2500000 ) ( 0.8660254 0.5000000 -0.0000000 ) ( 0.1443376 ) ( 0.0000000 0.0000000 -1.0000000 ) ( 0.4082483 ) 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 ) f =( 0.0000000 ) ( 0 -1 0 ) ( 0.5000000 ) ( 0 -1 1 ) ( 0.0000000 ) cart. s(12) = ( 0.5000000 -0.8660254 0.0000000 ) f =( 0.2500000 ) ( -0.8660254 -0.5000000 0.0000000 ) ( 0.4330127 ) ( 0.0000000 0.0000000 1.0000000 ) ( 0.0000000 ) 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: 55345 G-vectors FFT dimensions: ( 54, 54, 54) Largest allocated arrays est. size (Mb) dimensions Kohn-Sham Wavefunctions 0.58 Mb ( 388, 98) NL pseudopotentials 0.60 Mb ( 194, 204) Each V/rho on FFT grid 0.09 Mb ( 5832) Each G-vector array 0.01 Mb ( 1536) G-vector shells 0.00 Mb ( 410) Largest temporary arrays est. size (Mb) dimensions Auxiliary wavefunctions 2.32 Mb ( 388, 392) Each subspace H/S matrix 0.15 Mb ( 98, 98) Each matrix 0.61 Mb ( 204, 2, 98) Arrays for rho mixing 0.71 Mb ( 5832, 8) Initial potential from superposition of free atoms starting charge 81.99168, renormalised to 82.00000 Starting wfc are 132 randomized atomic wfcs total cpu time spent up to now is 5.4 secs per-process dynamical memory: 44.2 Mb Self-consistent Calculation iteration # 1 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.00E-02, avg # of iterations = 3.1 total cpu time spent up to now is 16.8 secs total energy = -914.27364302 Ry Harris-Foulkes estimate = -922.92706093 Ry estimated scf accuracy < 10.31248352 Ry iteration # 2 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.00E-02, avg # of iterations = 6.1 total cpu time spent up to now is 37.4 secs total energy = -915.60901232 Ry Harris-Foulkes estimate = -940.55967560 Ry estimated scf accuracy < 79.52720961 Ry iteration # 3 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.00E-02, avg # of iterations = 4.0 total cpu time spent up to now is 50.9 secs total energy = -921.82264857 Ry Harris-Foulkes estimate = -921.72098103 Ry estimated scf accuracy < 3.66019675 Ry iteration # 4 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 4.46E-03, avg # of iterations = 1.2 total cpu time spent up to now is 59.0 secs total energy = -921.62082354 Ry Harris-Foulkes estimate = -921.85076040 Ry estimated scf accuracy < 3.98350445 Ry iteration # 5 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 4.46E-03, avg # of iterations = 1.0 total cpu time spent up to now is 67.0 secs total energy = -920.77768057 Ry Harris-Foulkes estimate = -921.65813858 Ry estimated scf accuracy < 3.34690238 Ry iteration # 6 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 4.08E-03, avg # of iterations = 3.8 total cpu time spent up to now is 77.8 secs total energy = -921.29976401 Ry Harris-Foulkes estimate = -921.35877771 Ry estimated scf accuracy < 0.71280693 Ry iteration # 7 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 8.69E-04, avg # of iterations = 2.2 total cpu time spent up to now is 86.5 secs total energy = -921.23504088 Ry Harris-Foulkes estimate = -921.32116985 Ry estimated scf accuracy < 0.37655399 Ry iteration # 8 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 4.59E-04, avg # of iterations = 3.5 total cpu time spent up to now is 96.5 secs total energy = -921.28395041 Ry Harris-Foulkes estimate = -921.30067424 Ry estimated scf accuracy < 0.06712913 Ry iteration # 9 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 8.19E-05, avg # of iterations = 4.0 total cpu time spent up to now is 107.5 secs total energy = -921.29411259 Ry Harris-Foulkes estimate = -921.29745373 Ry estimated scf accuracy < 0.01129326 Ry iteration # 10 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.38E-05, avg # of iterations = 6.8 total cpu time spent up to now is 122.0 secs total energy = -921.29658376 Ry Harris-Foulkes estimate = -921.29722552 Ry estimated scf accuracy < 0.00311795 Ry iteration # 11 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap c_bands: 1 eigenvalues not converged ethr = 3.80E-06, avg # of iterations = 3.5 total cpu time spent up to now is 131.9 secs total energy = -921.29684746 Ry Harris-Foulkes estimate = -921.29684471 Ry estimated scf accuracy < 0.00015477 Ry iteration # 12 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.89E-07, avg # of iterations = 5.4 total cpu time spent up to now is 145.2 secs total energy = -921.29687944 Ry Harris-Foulkes estimate = -921.29689033 Ry estimated scf accuracy < 0.00006097 Ry iteration # 13 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 7.43E-08, avg # of iterations = 1.4 total cpu time spent up to now is 153.3 secs total energy = -921.29688331 Ry Harris-Foulkes estimate = -921.29688379 Ry estimated scf accuracy < 0.00000434 Ry iteration # 14 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 5.30E-09, avg # of iterations = 4.4 total cpu time spent up to now is 166.0 secs total energy = -921.29688473 Ry Harris-Foulkes estimate = -921.29688482 Ry estimated scf accuracy < 0.00000199 Ry iteration # 15 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.42E-09, avg # of iterations = 1.1 total cpu time spent up to now is 173.9 secs total energy = -921.29688462 Ry Harris-Foulkes estimate = -921.29688476 Ry estimated scf accuracy < 0.00000108 Ry iteration # 16 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.32E-09, avg # of iterations = 1.0 total cpu time spent up to now is 181.8 secs total energy = -921.29688466 Ry Harris-Foulkes estimate = -921.29688467 Ry estimated scf accuracy < 0.00000010 Ry iteration # 17 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.26E-10, avg # of iterations = 4.5 total cpu time spent up to now is 194.5 secs total energy = -921.29688469 Ry Harris-Foulkes estimate = -921.29688469 Ry estimated scf accuracy < 0.00000006 Ry iteration # 18 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 6.78E-11, avg # of iterations = 1.0 total cpu time spent up to now is 202.4 secs total energy = -921.29688469 Ry Harris-Foulkes estimate = -921.29688469 Ry estimated scf accuracy < 0.00000001 Ry iteration # 19 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.78E-11, avg # of iterations = 3.3 total cpu time spent up to now is 211.7 secs End of self-consistent calculation k = 0.0000 0.0000 0.0000 ( 6855 PWs) bands (ev): -52.8328 -52.8328 -52.6387 -52.6387 -52.6387 -52.6387 -52.6387 -52.6387 -36.3467 -36.3467 -36.2359 -36.2359 -25.0620 -25.0620 -24.8754 -24.8754 -24.8754 -24.8754 -24.6004 -24.6004 -23.9713 -23.9713 -23.9713 -23.9713 -23.9631 -23.9631 -23.8525 -23.8525 -23.6060 -23.6060 -23.6060 -23.6060 -23.4297 -23.4297 -23.4297 -23.4297 -13.9526 -13.9526 -13.6858 -13.6858 -11.8729 -11.8729 -11.8729 -11.8729 -11.5537 -11.5537 -11.5537 -11.5537 11.3741 11.3741 14.1413 14.1413 14.9024 14.9024 14.9036 14.9036 14.9036 14.9036 15.9660 15.9660 16.0537 16.0537 16.0537 16.0537 16.4896 16.4896 16.4896 16.4896 16.6319 16.6319 16.6319 16.6319 17.7866 17.7866 17.8348 17.8348 17.8348 17.8348 18.5949 18.5949 18.5949 18.5949 18.6699 18.6699 19.0798 19.0798 19.0798 19.0798 19.4326 19.4326 19.4326 19.4326 19.4780 19.4780 20.5793 20.5796 20.5800 20.5800 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0001 0.0001 0.0001 0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.0000 0.2041 ( 6903 PWs) bands (ev): -52.8263 -52.8263 -52.6511 -52.6511 -52.6409 -52.6409 -52.6409 -52.6409 -36.3415 -36.3415 -36.2414 -36.2414 -25.0333 -25.0333 -24.8718 -24.8718 -24.8597 -24.8597 -24.6039 -24.6039 -23.9708 -23.9708 -23.9646 -23.9646 -23.9491 -23.9491 -23.8551 -23.8551 -23.6285 -23.6285 -23.6093 -23.6093 -23.4722 -23.4722 -23.4364 -23.4364 -13.9401 -13.9401 -13.7029 -13.7029 -11.8791 -11.8791 -11.8484 -11.8484 -11.5754 -11.5754 -11.5464 -11.5464 11.7034 11.7034 14.2774 14.2774 14.9160 14.9160 14.9181 14.9181 15.0411 15.0411 15.6448 15.6448 15.9974 15.9974 16.0332 16.0332 16.5584 16.5584 16.5602 16.5602 16.8494 16.8494 16.8582 16.8582 17.5373 17.5373 17.6428 17.6428 17.6830 17.6830 18.5960 18.5960 18.5975 18.5975 18.6728 18.6728 19.0305 19.0305 19.0335 19.0335 19.4131 19.4131 19.5246 19.5246 19.5419 19.5419 19.5517 19.5517 20.5240 20.5240 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0001 0.0001 0.0001 0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.0000 0.4082 ( 6892 PWs) bands (ev): -52.8031 -52.8031 -52.6722 -52.6722 -52.6413 -52.6413 -52.6413 -52.6413 -36.3288 -36.3288 -36.2548 -36.2548 -24.9789 -24.9789 -24.8640 -24.8640 -24.8083 -24.8083 -24.6206 -24.6206 -23.9852 -23.9852 -23.9639 -23.9639 -23.8854 -23.8854 -23.8340 -23.8340 -23.6934 -23.6934 -23.6144 -23.6144 -23.5726 -23.5726 -23.4460 -23.4460 -13.9099 -13.9099 -13.7428 -13.7428 -11.8906 -11.8906 -11.7899 -11.7899 -11.6276 -11.6276 -11.5328 -11.5328 12.5997 12.5997 14.3469 14.3469 14.9984 14.9984 15.0032 15.0032 15.0376 15.0376 15.4333 15.4333 16.1678 16.1678 16.1905 16.1905 16.6608 16.6608 16.6686 16.6686 16.8671 16.8671 16.8690 16.8690 16.9791 16.9791 17.5772 17.5772 17.6230 17.6230 18.1753 18.1753 18.7094 18.7094 18.7466 18.7466 18.9373 18.9373 18.9532 18.9532 19.0657 19.0657 19.3641 19.3641 19.6112 19.6112 19.6327 19.6327 20.1017 20.1017 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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): -52.7896 -52.7896 -52.6924 -52.6924 -52.6431 -52.6431 -52.6431 -52.6431 -36.3202 -36.3202 -36.2638 -36.2638 -24.9560 -24.9560 -24.8603 -24.8603 -24.7612 -24.7612 -24.6444 -24.6444 -23.9998 -23.9998 -23.9638 -23.9638 -23.8128 -23.8128 -23.7983 -23.7983 -23.7684 -23.7684 -23.6462 -23.6462 -23.6159 -23.6159 -23.4506 -23.4506 -13.8891 -13.8891 -13.7686 -13.7686 -11.8960 -11.8960 -11.7443 -11.7443 -11.6697 -11.6697 -11.5264 -11.5264 13.6007 13.6007 13.8990 13.8990 14.6156 14.6156 15.0800 15.0800 15.0870 15.0870 15.7697 15.7697 16.3143 16.3143 16.3300 16.3300 16.5535 16.5535 16.5607 16.5607 16.8722 16.8722 16.8808 16.8808 16.8817 16.8817 17.4297 17.4297 17.5119 17.5119 17.5486 17.5486 19.0311 19.0311 19.0320 19.0320 19.1303 19.1303 19.1462 19.1462 19.2309 19.2309 19.2604 19.2604 19.3328 19.3328 19.7356 19.7358 19.7664 19.7688 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 ( 6903 PWs) bands (ev): -52.8263 -52.8263 -52.6511 -52.6511 -52.6410 -52.6410 -52.6409 -52.6409 -36.3415 -36.3415 -36.2414 -36.2414 -25.0333 -25.0333 -24.8718 -24.8718 -24.8597 -24.8597 -24.6039 -24.6039 -23.9708 -23.9708 -23.9646 -23.9646 -23.9491 -23.9491 -23.8550 -23.8550 -23.6285 -23.6285 -23.6093 -23.6093 -23.4722 -23.4722 -23.4364 -23.4364 -13.9401 -13.9401 -13.7029 -13.7029 -11.8791 -11.8791 -11.8484 -11.8484 -11.5754 -11.5754 -11.5464 -11.5464 11.7034 11.7034 14.2774 14.2774 14.9160 14.9160 14.9181 14.9181 15.0411 15.0411 15.6448 15.6448 15.9974 15.9974 16.0332 16.0332 16.5584 16.5584 16.5602 16.5602 16.8494 16.8494 16.8582 16.8582 17.5373 17.5373 17.6428 17.6428 17.6830 17.6830 18.5960 18.5960 18.5975 18.5975 18.6728 18.6728 19.0305 19.0305 19.0335 19.0335 19.4131 19.4131 19.5246 19.5246 19.5419 19.5419 19.5517 19.5517 20.5239 20.5240 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0001 0.0001 0.0001 0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.1925 0.1361 ( 6919 PWs) bands (ev): -52.8241 -52.8241 -52.6542 -52.6542 -52.6424 -52.6424 -52.6423 -52.6423 -36.3397 -36.3397 -36.2434 -36.2434 -25.0222 -25.0222 -24.8698 -24.8698 -24.8563 -24.8563 -24.6052 -24.6052 -23.9677 -23.9677 -23.9542 -23.9542 -23.9540 -23.9540 -23.8582 -23.8582 -23.6256 -23.6256 -23.6211 -23.6211 -23.4675 -23.4675 -23.4566 -23.4566 -13.9358 -13.9358 -13.7087 -13.7087 -11.8624 -11.8624 -11.8610 -11.8610 -11.5653 -11.5653 -11.5593 -11.5593 11.8111 11.8111 14.3528 14.3528 14.6343 14.6343 15.1475 15.1475 15.1540 15.1540 15.7563 15.7563 16.0019 16.0019 16.0492 16.0492 16.5702 16.5702 16.5760 16.5760 16.6154 16.6154 17.0173 17.0173 17.2259 17.2259 17.6618 17.6618 17.6819 17.6819 18.5398 18.5398 18.5589 18.5589 18.6224 18.6224 19.0282 19.0282 19.0872 19.0872 19.3958 19.3958 19.4855 19.4855 19.5014 19.5014 19.6474 19.6474 20.4883 20.4883 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0067 0.0067 0.0016 0.0016 0.0000 0.0000 0.0000 0.0000 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 ( 6919 PWs) bands (ev): -52.8048 -52.8048 -52.6750 -52.6750 -52.6428 -52.6428 -52.6415 -52.6415 -36.3288 -36.3288 -36.2549 -36.2549 -24.9725 -24.9725 -24.8629 -24.8629 -24.8200 -24.8200 -24.6184 -24.6184 -23.9800 -23.9800 -23.9492 -23.9492 -23.9113 -23.9113 -23.8417 -23.8417 -23.6770 -23.6770 -23.6269 -23.6269 -23.5409 -23.5409 -23.4687 -23.4687 -13.9106 -13.9106 -13.7417 -13.7417 -11.8797 -11.8797 -11.8102 -11.8102 -11.6081 -11.6081 -11.5432 -11.5432 12.5118 12.5118 14.5064 14.5064 14.5932 14.5932 15.3084 15.3084 15.3403 15.3403 15.4982 15.4982 16.0884 16.0884 16.2455 16.2455 16.5827 16.5827 16.6066 16.6066 16.7280 16.7280 16.8624 16.8624 17.1966 17.1966 17.2794 17.2794 17.5546 17.5546 18.3322 18.3322 18.5059 18.5059 18.5537 18.5537 18.6921 18.6921 18.9904 18.9904 19.0980 19.0980 19.5345 19.5345 19.6542 19.6542 19.8969 19.8969 20.0667 20.0667 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0754 0.0754 0.0024 0.0024 0.0000 0.0000 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 ( 6919 PWs) bands (ev): -52.7813 -52.7813 -52.6983 -52.6983 -52.6434 -52.6434 -52.6420 -52.6420 -36.3165 -36.3165 -36.2677 -36.2677 -24.9377 -24.9377 -24.8569 -24.8569 -24.7641 -24.7641 -24.6476 -24.6476 -24.0026 -24.0026 -23.9493 -23.9493 -23.8509 -23.8509 -23.7811 -23.7811 -23.7515 -23.7515 -23.6397 -23.6397 -23.6221 -23.6221 -23.4750 -23.4750 -13.8822 -13.8822 -13.7767 -13.7767 -11.8935 -11.8935 -11.7454 -11.7454 -11.6671 -11.6671 -11.5291 -11.5291 13.5474 13.5474 14.2105 14.2105 14.6873 14.6873 14.9728 14.9728 15.3011 15.3011 15.7896 15.7896 16.2956 16.2956 16.3536 16.3536 16.5452 16.5452 16.6313 16.6313 16.8294 16.8294 16.8461 16.8461 16.8967 16.8967 17.3176 17.3176 17.3638 17.3638 17.5347 17.5347 18.4560 18.4560 18.6768 18.6768 18.8808 18.8808 19.0270 19.0270 19.2551 19.2551 19.5715 19.5715 19.7659 19.7659 19.8112 19.8112 19.9249 19.9249 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.7606 0.7606 0.0000 0.0000 0.0000 0.0000 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 ( 6918 PWs) bands (ev): -52.7873 -52.7873 -52.6916 -52.6916 -52.6430 -52.6430 -52.6426 -52.6426 -36.3201 -36.3201 -36.2639 -36.2639 -24.9469 -24.9469 -24.8574 -24.8574 -24.7818 -24.7818 -24.6373 -24.6373 -23.9982 -23.9982 -23.9514 -23.9514 -23.8729 -23.8729 -23.7922 -23.7922 -23.7281 -23.7281 -23.6312 -23.6312 -23.6076 -23.6076 -23.4712 -23.4712 -13.8906 -13.8906 -13.7667 -13.7667 -11.8940 -11.8940 -11.7555 -11.7555 -11.6580 -11.6580 -11.5291 -11.5291 13.1937 13.1937 14.3866 14.3866 14.8202 14.8202 14.9951 14.9951 15.0659 15.0659 15.6757 15.6757 16.2175 16.2175 16.4369 16.4369 16.6429 16.6429 16.6905 16.6905 16.7999 16.7999 16.8701 16.8701 16.8955 16.8955 17.3305 17.3305 17.5151 17.5151 17.6922 17.6922 18.4571 18.4571 18.5342 18.5342 18.7435 18.7435 18.9790 18.9790 19.3140 19.3140 19.6039 19.6039 19.7351 19.7351 19.7946 19.7946 20.1925 20.1925 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.7461 0.7461 0.0100 0.0100 0.0000 0.0000 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): -52.8120 -52.8120 -52.6664 -52.6664 -52.6421 -52.6421 -52.6407 -52.6407 -36.3335 -36.3335 -36.2499 -36.2499 -24.9937 -24.9937 -24.8649 -24.8649 -24.8351 -24.8351 -24.6120 -24.6120 -23.9756 -23.9756 -23.9595 -23.9595 -23.9223 -23.9223 -23.8458 -23.8458 -23.6603 -23.6603 -23.6184 -23.6184 -23.5222 -23.5222 -23.4543 -23.4543 -13.9214 -13.9214 -13.7280 -13.7280 -11.8845 -11.8845 -11.8159 -11.8159 -11.6037 -11.6037 -11.5398 -11.5398 12.2200 12.2200 14.4476 14.4476 14.8205 14.8205 14.9662 14.9662 15.3238 15.3238 15.3451 15.3451 16.0557 16.0557 16.1967 16.1967 16.6049 16.6049 16.6747 16.6747 16.6931 16.6931 17.2064 17.2064 17.2644 17.2644 17.3319 17.3319 17.5992 17.5992 18.4637 18.4637 18.5037 18.5037 18.7430 18.7430 18.8131 18.8131 18.8327 18.8327 19.0146 19.0146 19.4597 19.4597 19.6184 19.6184 19.8858 19.8858 20.5311 20.5311 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.6446 0.6446 0.0871 0.0871 0.0000 0.0000 0.0000 0.0000 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): -52.8031 -52.8031 -52.6721 -52.6721 -52.6413 -52.6413 -52.6413 -52.6413 -36.3288 -36.3288 -36.2548 -36.2548 -24.9789 -24.9789 -24.8640 -24.8640 -24.8083 -24.8083 -24.6206 -24.6206 -23.9852 -23.9852 -23.9639 -23.9639 -23.8854 -23.8854 -23.8340 -23.8340 -23.6934 -23.6934 -23.6144 -23.6144 -23.5726 -23.5726 -23.4460 -23.4460 -13.9099 -13.9099 -13.7428 -13.7428 -11.8906 -11.8906 -11.7899 -11.7899 -11.6276 -11.6276 -11.5328 -11.5328 12.5997 12.5997 14.3469 14.3469 14.9984 14.9984 15.0032 15.0032 15.0376 15.0376 15.4333 15.4333 16.1678 16.1678 16.1905 16.1905 16.6608 16.6608 16.6686 16.6686 16.8671 16.8671 16.8690 16.8690 16.9791 16.9791 17.5772 17.5772 17.6231 17.6231 18.1753 18.1753 18.7094 18.7094 18.7466 18.7466 18.9373 18.9373 18.9532 18.9532 19.0657 19.0657 19.3641 19.3641 19.6112 19.6112 19.6327 19.6327 20.1017 20.1017 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 ( 6919 PWs) bands (ev): -52.8048 -52.8048 -52.6750 -52.6750 -52.6428 -52.6428 -52.6415 -52.6415 -36.3288 -36.3288 -36.2549 -36.2549 -24.9725 -24.9725 -24.8629 -24.8629 -24.8200 -24.8200 -24.6184 -24.6184 -23.9800 -23.9800 -23.9492 -23.9492 -23.9113 -23.9113 -23.8417 -23.8417 -23.6770 -23.6770 -23.6269 -23.6269 -23.5409 -23.5409 -23.4687 -23.4687 -13.9106 -13.9106 -13.7417 -13.7417 -11.8797 -11.8797 -11.8102 -11.8102 -11.6081 -11.6081 -11.5432 -11.5432 12.5118 12.5118 14.5064 14.5064 14.5932 14.5932 15.3084 15.3084 15.3403 15.3403 15.4982 15.4982 16.0884 16.0884 16.2455 16.2455 16.5827 16.5827 16.6066 16.6066 16.7280 16.7280 16.8624 16.8624 17.1966 17.1966 17.2794 17.2794 17.5546 17.5546 18.3322 18.3322 18.5059 18.5059 18.5537 18.5537 18.6921 18.6921 18.9904 18.9904 19.0980 19.0980 19.5345 19.5345 19.6542 19.6542 19.8969 19.8969 20.0667 20.0667 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0754 0.0754 0.0024 0.0024 0.0000 0.0000 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 ( 6951 PWs) bands (ev): -52.7891 -52.7891 -52.6925 -52.6925 -52.6454 -52.6454 -52.6454 -52.6454 -36.3200 -36.3200 -36.2641 -36.2641 -24.9358 -24.9358 -24.8623 -24.8623 -24.7967 -24.7967 -24.6315 -24.6315 -23.9717 -23.9717 -23.9402 -23.9402 -23.9008 -23.9008 -23.8390 -23.8390 -23.6876 -23.6876 -23.6655 -23.6655 -23.5343 -23.5343 -23.5144 -23.5144 -13.8916 -13.8916 -13.7650 -13.7650 -11.8431 -11.8431 -11.8404 -11.8404 -11.5823 -11.5823 -11.5715 -11.5715 12.9698 12.9698 14.3113 14.3113 14.9013 14.9013 15.5257 15.5257 15.6747 15.6747 15.6870 15.6870 16.0087 16.0087 16.2978 16.2978 16.3216 16.3216 16.6337 16.6337 16.7211 16.7211 16.8903 16.8903 16.8999 16.8999 17.1484 17.1484 17.1539 17.1539 18.0430 18.0430 18.3259 18.3259 18.3618 18.3618 18.6640 18.6640 19.0573 19.0573 19.2457 19.2457 19.7292 19.7292 19.7421 19.7421 19.9298 19.9298 20.0061 20.0061 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9997 0.9997 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.3849-0.7485 ( 6915 PWs) bands (ev): -52.7626 -52.7626 -52.7136 -52.7136 -52.6446 -52.6446 -52.6442 -52.6442 -36.3062 -36.3062 -36.2782 -36.2782 -24.9020 -24.9020 -24.8603 -24.8603 -24.7473 -24.7473 -24.6644 -24.6644 -23.9967 -23.9967 -23.9247 -23.9247 -23.8663 -23.8663 -23.7847 -23.7847 -23.7539 -23.7539 -23.6746 -23.6746 -23.5862 -23.5862 -23.5215 -23.5215 -13.8618 -13.8618 -13.7995 -13.7995 -11.8749 -11.8749 -11.7810 -11.7810 -11.6312 -11.6312 -11.5457 -11.5457 13.7738 13.7738 14.3649 14.3649 14.8734 14.8734 15.0827 15.0827 15.8188 15.8188 15.8355 15.8355 16.2609 16.2609 16.3247 16.3247 16.3950 16.3950 16.5156 16.5156 16.5963 16.5963 16.8231 16.8231 16.9509 16.9509 17.1090 17.1090 17.3012 17.3012 17.3906 17.3906 18.0428 18.0428 18.2556 18.2556 18.8062 18.8062 19.0026 19.0026 19.3265 19.3265 19.5537 19.5537 19.9019 19.9019 19.9940 19.9940 20.0939 20.0939 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 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): -52.7606 -52.7606 -52.7134 -52.7134 -52.6442 -52.6442 -52.6425 -52.6425 -36.3063 -36.3063 -36.2781 -36.2781 -24.9079 -24.9079 -24.8533 -24.8533 -24.7425 -24.7425 -24.6691 -24.6691 -24.0124 -24.0124 -23.9250 -23.9250 -23.8542 -23.8542 -23.7923 -23.7923 -23.7152 -23.7152 -23.6652 -23.6652 -23.6349 -23.6349 -23.5082 -23.5082 -13.8617 -13.8617 -13.8001 -13.8001 -11.8932 -11.8932 -11.7164 -11.7164 -11.6932 -11.6932 -11.5295 -11.5295 13.9742 13.9742 14.5609 14.5609 14.6335 14.6335 14.8337 14.8337 15.3729 15.3729 15.8204 15.8204 16.3327 16.3327 16.4511 16.4511 16.4576 16.4576 16.6382 16.6382 16.7192 16.7192 16.9034 16.9034 17.0063 17.0063 17.0730 17.0730 17.2511 17.2511 17.6290 17.6290 17.8244 17.8244 18.5490 18.5490 18.6126 18.6126 18.6914 18.6914 19.6276 19.6276 19.7766 19.7766 19.9674 19.9674 20.0690 20.0690 20.2733 20.2733 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0034 0.0034 0.0000 0.0000 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 ( 6918 PWs) bands (ev): -52.7873 -52.7873 -52.6916 -52.6916 -52.6430 -52.6430 -52.6426 -52.6426 -36.3201 -36.3201 -36.2639 -36.2639 -24.9469 -24.9469 -24.8574 -24.8574 -24.7817 -24.7817 -24.6373 -24.6373 -23.9982 -23.9982 -23.9514 -23.9514 -23.8729 -23.8729 -23.7922 -23.7922 -23.7281 -23.7281 -23.6312 -23.6312 -23.6076 -23.6076 -23.4712 -23.4712 -13.8906 -13.8906 -13.7667 -13.7667 -11.8940 -11.8940 -11.7555 -11.7555 -11.6580 -11.6580 -11.5291 -11.5291 13.1937 13.1937 14.3866 14.3866 14.8202 14.8202 14.9951 14.9951 15.0659 15.0659 15.6757 15.6757 16.2175 16.2175 16.4369 16.4369 16.6429 16.6429 16.6905 16.6905 16.7999 16.7999 16.8701 16.8701 16.8955 16.8955 17.3305 17.3305 17.5151 17.5151 17.6922 17.6922 18.4571 18.4571 18.5342 18.5342 18.7435 18.7435 18.9790 18.9790 19.3140 19.3140 19.6039 19.6039 19.7350 19.7350 19.7946 19.7946 20.1925 20.1925 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.7462 0.7462 0.0100 0.0100 0.0000 0.0000 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): -52.7896 -52.7896 -52.6923 -52.6923 -52.6431 -52.6431 -52.6431 -52.6431 -36.3202 -36.3202 -36.2638 -36.2638 -24.9560 -24.9560 -24.8604 -24.8604 -24.7612 -24.7612 -24.6444 -24.6444 -23.9998 -23.9998 -23.9638 -23.9638 -23.8128 -23.8128 -23.7982 -23.7982 -23.7684 -23.7684 -23.6462 -23.6462 -23.6160 -23.6160 -23.4506 -23.4506 -13.8891 -13.8891 -13.7686 -13.7686 -11.8960 -11.8960 -11.7443 -11.7443 -11.6697 -11.6697 -11.5264 -11.5264 13.6007 13.6007 13.8990 13.8990 14.6156 14.6156 15.0800 15.0800 15.0870 15.0870 15.7697 15.7697 16.3143 16.3143 16.3300 16.3300 16.5535 16.5535 16.5607 16.5607 16.8721 16.8721 16.8808 16.8808 16.8817 16.8817 17.4297 17.4297 17.5119 17.5119 17.5486 17.5486 19.0311 19.0311 19.0320 19.0320 19.1303 19.1303 19.1462 19.1462 19.2308 19.2308 19.2604 19.2604 19.3328 19.3328 19.7355 19.7355 19.7663 19.7663 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 ( 6919 PWs) bands (ev): -52.7814 -52.7814 -52.6982 -52.6982 -52.6434 -52.6434 -52.6420 -52.6420 -36.3165 -36.3165 -36.2677 -36.2677 -24.9377 -24.9377 -24.8569 -24.8569 -24.7641 -24.7641 -24.6476 -24.6476 -24.0026 -24.0026 -23.9493 -23.9493 -23.8509 -23.8509 -23.7810 -23.7810 -23.7514 -23.7514 -23.6397 -23.6397 -23.6221 -23.6221 -23.4750 -23.4750 -13.8823 -13.8823 -13.7767 -13.7767 -11.8935 -11.8935 -11.7454 -11.7454 -11.6671 -11.6671 -11.5291 -11.5291 13.5474 13.5474 14.2105 14.2105 14.6873 14.6873 14.9728 14.9728 15.3011 15.3011 15.7896 15.7896 16.2956 16.2956 16.3536 16.3536 16.5452 16.5452 16.6313 16.6313 16.8294 16.8294 16.8461 16.8461 16.8967 16.8967 17.3176 17.3176 17.3638 17.3638 17.5347 17.5347 18.4560 18.4560 18.6768 18.6768 18.8808 18.8808 19.0270 19.0270 19.2551 19.2551 19.5715 19.5715 19.7659 19.7659 19.8112 19.8112 19.9249 19.9249 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.7606 0.7606 0.0000 0.0000 0.0000 0.0000 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 ( 6915 PWs) bands (ev): -52.7626 -52.7626 -52.7136 -52.7136 -52.6446 -52.6446 -52.6442 -52.6442 -36.3062 -36.3062 -36.2782 -36.2782 -24.9020 -24.9020 -24.8603 -24.8603 -24.7473 -24.7473 -24.6644 -24.6644 -23.9967 -23.9967 -23.9247 -23.9247 -23.8663 -23.8663 -23.7847 -23.7847 -23.7539 -23.7539 -23.6747 -23.6747 -23.5862 -23.5862 -23.5215 -23.5215 -13.8618 -13.8618 -13.7995 -13.7995 -11.8749 -11.8749 -11.7810 -11.7810 -11.6312 -11.6312 -11.5457 -11.5457 13.7738 13.7738 14.3649 14.3649 14.8734 14.8734 15.0827 15.0827 15.8188 15.8188 15.8355 15.8355 16.2609 16.2609 16.3247 16.3247 16.3950 16.3950 16.5156 16.5156 16.5963 16.5963 16.8231 16.8231 16.9509 16.9509 17.1090 17.1090 17.3012 17.3012 17.3906 17.3906 18.0428 18.0428 18.2556 18.2556 18.8062 18.8062 19.0026 19.0026 19.3265 19.3265 19.5537 19.5537 19.9019 19.9019 19.9940 19.9940 20.0939 20.0939 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 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): -52.7360 -52.7360 -52.7359 -52.7359 -52.6470 -52.6470 -52.6470 -52.6470 -36.2923 -36.2923 -36.2923 -36.2923 -24.8768 -24.8768 -24.8768 -24.8768 -24.7019 -24.7019 -24.7019 -24.7019 -23.9624 -23.9624 -23.9624 -23.9624 -23.8144 -23.8144 -23.8144 -23.8144 -23.7361 -23.7361 -23.7361 -23.7361 -23.5510 -23.5510 -23.5509 -23.5509 -13.8312 -13.8312 -13.8312 -13.8312 -11.8334 -11.8334 -11.8334 -11.8334 -11.5825 -11.5825 -11.5825 -11.5825 14.1764 14.1764 14.1764 14.1764 15.0443 15.0443 15.0443 15.0443 16.0928 16.0928 16.0928 16.0928 16.1503 16.1503 16.1503 16.1503 16.2973 16.2973 16.2973 16.2973 16.7153 16.7153 16.7153 16.7153 17.1672 17.1672 17.1673 17.1673 17.1879 17.1879 17.1879 17.1879 17.8702 17.8702 17.8702 17.8702 19.1502 19.1502 19.1502 19.1502 19.4559 19.4559 19.4559 19.4559 19.4964 19.4964 19.4964 19.4964 20.3090 20.3090 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 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 ( 6919 PWs) bands (ev): -52.8048 -52.8048 -52.6750 -52.6750 -52.6428 -52.6428 -52.6415 -52.6415 -36.3288 -36.3288 -36.2549 -36.2549 -24.9725 -24.9725 -24.8629 -24.8629 -24.8200 -24.8200 -24.6184 -24.6184 -23.9800 -23.9800 -23.9492 -23.9492 -23.9113 -23.9113 -23.8417 -23.8417 -23.6770 -23.6770 -23.6269 -23.6269 -23.5409 -23.5409 -23.4687 -23.4687 -13.9106 -13.9106 -13.7417 -13.7417 -11.8797 -11.8797 -11.8102 -11.8102 -11.6081 -11.6081 -11.5432 -11.5432 12.5118 12.5118 14.5064 14.5064 14.5932 14.5932 15.3084 15.3084 15.3403 15.3403 15.4982 15.4982 16.0884 16.0884 16.2455 16.2455 16.5827 16.5827 16.6066 16.6066 16.7280 16.7280 16.8624 16.8624 17.1966 17.1966 17.2794 17.2794 17.5546 17.5546 18.3322 18.3322 18.5059 18.5059 18.5537 18.5537 18.6921 18.6921 18.9904 18.9904 19.0980 19.0980 19.5345 19.5345 19.6542 19.6542 19.8968 19.8968 20.0667 20.0667 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0754 0.0754 0.0024 0.0024 0.0000 0.0000 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): -52.8120 -52.8120 -52.6664 -52.6664 -52.6422 -52.6422 -52.6407 -52.6407 -36.3335 -36.3335 -36.2499 -36.2499 -24.9937 -24.9937 -24.8649 -24.8649 -24.8351 -24.8351 -24.6120 -24.6120 -23.9757 -23.9757 -23.9595 -23.9595 -23.9223 -23.9223 -23.8457 -23.8457 -23.6603 -23.6603 -23.6184 -23.6184 -23.5222 -23.5222 -23.4543 -23.4543 -13.9214 -13.9214 -13.7280 -13.7280 -11.8845 -11.8845 -11.8159 -11.8159 -11.6037 -11.6037 -11.5398 -11.5398 12.2200 12.2200 14.4476 14.4476 14.8205 14.8205 14.9662 14.9662 15.3238 15.3238 15.3451 15.3451 16.0557 16.0557 16.1967 16.1967 16.6049 16.6049 16.6747 16.6747 16.6931 16.6931 17.2064 17.2064 17.2644 17.2644 17.3319 17.3319 17.5993 17.5993 18.4637 18.4637 18.5037 18.5037 18.7430 18.7430 18.8131 18.8131 18.8327 18.8327 19.0146 19.0146 19.4596 19.4596 19.6183 19.6183 19.8858 19.8858 20.5311 20.5311 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.6445 0.6445 0.0871 0.0871 0.0000 0.0000 0.0000 0.0000 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): -52.7803 -52.7803 -52.6973 -52.6973 -52.6433 -52.6433 -52.6429 -52.6429 -36.3164 -36.3164 -36.2678 -36.2678 -24.9290 -24.9290 -24.8569 -24.8569 -24.7801 -24.7801 -24.6414 -24.6414 -23.9989 -23.9989 -23.9255 -23.9255 -23.8949 -23.8949 -23.7927 -23.7927 -23.7290 -23.7290 -23.6445 -23.6445 -23.5872 -23.5872 -23.4977 -23.4977 -13.8834 -13.8834 -13.7751 -13.7751 -11.8864 -11.8864 -11.7696 -11.7696 -11.6434 -11.6434 -11.5361 -11.5361 13.2829 13.2829 14.5149 14.5149 14.6876 14.6876 15.0533 15.0533 15.5118 15.5118 15.7217 15.7217 16.3205 16.3205 16.3461 16.3461 16.4688 16.4688 16.6060 16.6060 16.6203 16.6203 16.9114 16.9114 16.9909 16.9909 17.2202 17.2202 17.5346 17.5346 17.5671 17.5671 18.1218 18.1218 18.4402 18.4402 18.7227 18.7227 18.9728 18.9728 19.3113 19.3113 19.7026 19.7026 19.7640 19.7640 20.0481 20.0481 20.0758 20.0758 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9108 0.9108 0.0000 0.0000 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 ( 6904 PWs) bands (ev): -52.7625 -52.7625 -52.7145 -52.7145 -52.6428 -52.6428 -52.6427 -52.6427 -36.3063 -36.3063 -36.2781 -36.2781 -24.9071 -24.9071 -24.8544 -24.8544 -24.7420 -24.7420 -24.6696 -24.6696 -24.0144 -24.0144 -23.9180 -23.9180 -23.8562 -23.8562 -23.7965 -23.7965 -23.7212 -23.7212 -23.6613 -23.6613 -23.6304 -23.6304 -23.5102 -23.5102 -13.8617 -13.8617 -13.8001 -13.8001 -11.8931 -11.8931 -11.7169 -11.7169 -11.6928 -11.6928 -11.5295 -11.5295 14.0413 14.0413 14.3327 14.3327 14.7849 14.7849 14.7967 14.7967 15.5052 15.5052 15.8983 15.8983 16.1628 16.1628 16.3824 16.3824 16.3920 16.3920 16.6607 16.6607 16.6989 16.6989 16.9158 16.9158 17.0553 17.0553 17.1469 17.1469 17.3496 17.3496 17.4869 17.4869 17.8816 17.8816 18.3256 18.3256 18.7915 18.7915 18.8592 18.8592 19.4916 19.4916 19.7662 19.7662 19.9218 19.9218 20.0530 20.0530 20.1598 20.1598 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 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 ( 6919 PWs) bands (ev): -52.7814 -52.7814 -52.6982 -52.6982 -52.6435 -52.6435 -52.6420 -52.6420 -36.3165 -36.3165 -36.2677 -36.2677 -24.9377 -24.9377 -24.8569 -24.8569 -24.7641 -24.7641 -24.6476 -24.6476 -24.0026 -24.0026 -23.9493 -23.9493 -23.8508 -23.8508 -23.7810 -23.7810 -23.7515 -23.7515 -23.6397 -23.6397 -23.6221 -23.6221 -23.4750 -23.4750 -13.8823 -13.8823 -13.7767 -13.7767 -11.8935 -11.8935 -11.7454 -11.7454 -11.6671 -11.6671 -11.5291 -11.5291 13.5474 13.5474 14.2105 14.2105 14.6873 14.6873 14.9728 14.9728 15.3011 15.3011 15.7896 15.7896 16.2956 16.2956 16.3536 16.3536 16.5452 16.5452 16.6313 16.6313 16.8294 16.8294 16.8461 16.8461 16.8967 16.8967 17.3176 17.3176 17.3638 17.3638 17.5347 17.5347 18.4560 18.4560 18.6768 18.6768 18.8809 18.8809 19.0270 19.0270 19.2551 19.2551 19.5715 19.5715 19.7659 19.7659 19.8112 19.8112 19.9249 19.9249 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.7606 0.7606 0.0000 0.0000 0.0000 0.0000 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 ( 6918 PWs) bands (ev): -52.7873 -52.7873 -52.6916 -52.6916 -52.6430 -52.6430 -52.6426 -52.6426 -36.3201 -36.3201 -36.2639 -36.2639 -24.9469 -24.9469 -24.8574 -24.8574 -24.7817 -24.7817 -24.6373 -24.6373 -23.9982 -23.9982 -23.9514 -23.9514 -23.8729 -23.8729 -23.7922 -23.7922 -23.7281 -23.7281 -23.6312 -23.6312 -23.6076 -23.6076 -23.4712 -23.4712 -13.8906 -13.8906 -13.7667 -13.7667 -11.8941 -11.8941 -11.7555 -11.7555 -11.6580 -11.6580 -11.5291 -11.5291 13.1937 13.1937 14.3866 14.3866 14.8202 14.8202 14.9951 14.9951 15.0659 15.0659 15.6757 15.6757 16.2175 16.2175 16.4369 16.4369 16.6429 16.6429 16.6905 16.6905 16.7999 16.7999 16.8701 16.8701 16.8955 16.8955 17.3305 17.3305 17.5151 17.5151 17.6922 17.6922 18.4571 18.4571 18.5342 18.5342 18.7435 18.7435 18.9790 18.9790 19.3140 19.3140 19.6039 19.6039 19.7351 19.7351 19.7946 19.7946 20.1925 20.1925 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.7461 0.7461 0.0100 0.0100 0.0000 0.0000 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): -52.7803 -52.7803 -52.6973 -52.6973 -52.6433 -52.6433 -52.6429 -52.6429 -36.3164 -36.3164 -36.2678 -36.2678 -24.9290 -24.9290 -24.8569 -24.8569 -24.7801 -24.7801 -24.6414 -24.6414 -23.9989 -23.9989 -23.9255 -23.9255 -23.8949 -23.8949 -23.7927 -23.7927 -23.7290 -23.7290 -23.6445 -23.6445 -23.5872 -23.5872 -23.4977 -23.4977 -13.8834 -13.8834 -13.7751 -13.7751 -11.8864 -11.8864 -11.7696 -11.7696 -11.6434 -11.6434 -11.5361 -11.5361 13.2829 13.2829 14.5149 14.5149 14.6876 14.6876 15.0533 15.0533 15.5118 15.5118 15.7217 15.7217 16.3205 16.3205 16.3461 16.3461 16.4688 16.4688 16.6061 16.6061 16.6203 16.6203 16.9114 16.9114 16.9909 16.9909 17.2202 17.2202 17.5346 17.5346 17.5671 17.5671 18.1218 18.1218 18.4402 18.4402 18.7227 18.7227 18.9728 18.9728 19.3113 19.3113 19.7026 19.7026 19.7640 19.7640 20.0481 20.0481 20.0758 20.0758 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9108 0.9108 0.0000 0.0000 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 ( 6915 PWs) bands (ev): -52.7626 -52.7626 -52.7136 -52.7136 -52.6447 -52.6447 -52.6441 -52.6441 -36.3062 -36.3062 -36.2782 -36.2782 -24.9020 -24.9020 -24.8603 -24.8603 -24.7473 -24.7473 -24.6644 -24.6644 -23.9967 -23.9967 -23.9247 -23.9247 -23.8663 -23.8663 -23.7847 -23.7847 -23.7539 -23.7539 -23.6747 -23.6747 -23.5862 -23.5862 -23.5215 -23.5215 -13.8618 -13.8618 -13.7995 -13.7995 -11.8749 -11.8749 -11.7810 -11.7810 -11.6312 -11.6312 -11.5457 -11.5457 13.7738 13.7738 14.3649 14.3649 14.8734 14.8734 15.0827 15.0827 15.8188 15.8188 15.8355 15.8355 16.2609 16.2609 16.3247 16.3247 16.3950 16.3950 16.5156 16.5156 16.5963 16.5963 16.8231 16.8231 16.9509 16.9509 17.1090 17.1090 17.3012 17.3012 17.3906 17.3906 18.0428 18.0428 18.2556 18.2556 18.8062 18.8062 19.0026 19.0026 19.3265 19.3265 19.5536 19.5536 19.9019 19.9019 19.9940 19.9940 20.0939 20.0939 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 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 ( 6904 PWs) bands (ev): -52.7374 -52.7374 -52.7374 -52.7374 -52.6439 -52.6439 -52.6439 -52.6439 -36.2923 -36.2923 -36.2923 -36.2923 -24.8861 -24.8861 -24.8619 -24.8619 -24.7088 -24.7088 -24.6999 -24.6999 -24.0124 -24.0124 -23.9003 -23.9003 -23.8476 -23.8476 -23.8214 -23.8214 -23.7202 -23.7202 -23.6857 -23.6857 -23.6051 -23.6051 -23.5342 -23.5342 -13.8376 -13.8376 -13.8254 -13.8254 -11.8842 -11.8842 -11.7509 -11.7509 -11.6586 -11.6586 -11.5374 -11.5374 14.3067 14.3067 14.3210 14.3210 14.8408 14.8408 14.8473 14.8473 15.9512 15.9512 15.9639 15.9639 16.1098 16.1098 16.1108 16.1108 16.4243 16.4243 16.4298 16.4298 16.6611 16.6611 16.6634 16.6634 17.1863 17.1863 17.1929 17.1929 17.4136 17.4136 17.4278 17.4278 17.8707 17.8707 17.8794 17.8794 18.8226 18.8226 18.8899 18.8899 19.5823 19.5823 19.5934 19.5934 19.9474 19.9474 19.9644 19.9644 20.2067 20.2067 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 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 ( 6904 PWs) bands (ev): -52.7625 -52.7625 -52.7145 -52.7145 -52.6428 -52.6428 -52.6427 -52.6427 -36.3063 -36.3063 -36.2781 -36.2781 -24.9071 -24.9071 -24.8545 -24.8545 -24.7420 -24.7420 -24.6696 -24.6696 -24.0144 -24.0144 -23.9181 -23.9181 -23.8562 -23.8562 -23.7965 -23.7965 -23.7212 -23.7212 -23.6613 -23.6613 -23.6304 -23.6304 -23.5102 -23.5102 -13.8617 -13.8617 -13.8001 -13.8001 -11.8931 -11.8931 -11.7169 -11.7169 -11.6928 -11.6928 -11.5295 -11.5295 14.0413 14.0413 14.3327 14.3327 14.7849 14.7849 14.7967 14.7967 15.5052 15.5052 15.8983 15.8983 16.1628 16.1628 16.3824 16.3824 16.3920 16.3920 16.6607 16.6607 16.6989 16.6989 16.9158 16.9158 17.0553 17.0553 17.1469 17.1469 17.3496 17.3496 17.4869 17.4869 17.8816 17.8816 18.3256 18.3256 18.7915 18.7915 18.8592 18.8592 19.4916 19.4916 19.7662 19.7662 19.9218 19.9218 20.0530 20.0530 20.1598 20.1598 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 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): -52.7606 -52.7606 -52.7134 -52.7134 -52.6442 -52.6442 -52.6425 -52.6425 -36.3063 -36.3063 -36.2781 -36.2781 -24.9079 -24.9079 -24.8533 -24.8533 -24.7424 -24.7424 -24.6691 -24.6691 -24.0124 -24.0124 -23.9250 -23.9250 -23.8542 -23.8542 -23.7923 -23.7923 -23.7152 -23.7152 -23.6652 -23.6652 -23.6349 -23.6349 -23.5082 -23.5082 -13.8617 -13.8617 -13.8001 -13.8001 -11.8932 -11.8932 -11.7164 -11.7164 -11.6932 -11.6932 -11.5295 -11.5295 13.9742 13.9742 14.5609 14.5609 14.6335 14.6335 14.8337 14.8337 15.3729 15.3729 15.8204 15.8204 16.3327 16.3327 16.4511 16.4511 16.4576 16.4576 16.6382 16.6382 16.7192 16.7192 16.9034 16.9034 17.0063 17.0063 17.0730 17.0730 17.2511 17.2511 17.6290 17.6290 17.8244 17.8244 18.5490 18.5490 18.6126 18.6126 18.6914 18.6914 19.6276 19.6276 19.7766 19.7766 19.9674 19.9674 20.0690 20.0690 20.2733 20.2733 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0034 0.0034 0.0000 0.0000 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 ( 6904 PWs) bands (ev): -52.7625 -52.7625 -52.7145 -52.7145 -52.6428 -52.6428 -52.6427 -52.6427 -36.3063 -36.3063 -36.2781 -36.2781 -24.9071 -24.9071 -24.8544 -24.8544 -24.7420 -24.7420 -24.6696 -24.6696 -24.0144 -24.0144 -23.9181 -23.9181 -23.8562 -23.8562 -23.7965 -23.7965 -23.7212 -23.7212 -23.6613 -23.6613 -23.6304 -23.6304 -23.5102 -23.5102 -13.8617 -13.8617 -13.8001 -13.8001 -11.8931 -11.8931 -11.7169 -11.7169 -11.6928 -11.6928 -11.5295 -11.5295 14.0413 14.0413 14.3327 14.3327 14.7849 14.7849 14.7967 14.7967 15.5052 15.5052 15.8983 15.8983 16.1628 16.1628 16.3824 16.3824 16.3920 16.3920 16.6607 16.6607 16.6989 16.6989 16.9158 16.9158 17.0553 17.0553 17.1469 17.1469 17.3496 17.3496 17.4869 17.4869 17.8816 17.8816 18.3256 18.3256 18.7915 18.7915 18.8592 18.8592 19.4916 19.4916 19.7662 19.7662 19.9218 19.9218 20.0530 20.0530 20.1598 20.1598 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 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 18.4718 ev ! total energy = -921.29688469 Ry Harris-Foulkes estimate = -921.29688469 Ry estimated scf accuracy < 2.0E-11 Ry The total energy is the sum of the following terms: one-electron contribution = -297.86572734 Ry hartree contribution = 191.81737959 Ry xc contribution = -116.13315187 Ry ewald contribution = -699.11488320 Ry smearing contrib. (-TS) = -0.00050186 Ry convergence has been achieved in 19 iterations Writing output data file NbCr2.save init_run : 4.04s CPU 4.14s WALL ( 1 calls) electrons : 202.96s CPU 206.56s WALL ( 1 calls) Called by init_run: wfcinit : 3.86s CPU 3.92s WALL ( 1 calls) potinit : 0.02s CPU 0.02s WALL ( 1 calls) Called by electrons: c_bands : 176.48s CPU 179.49s WALL ( 19 calls) sum_band : 24.98s CPU 25.32s WALL ( 19 calls) v_of_rho : 0.08s CPU 0.08s WALL ( 20 calls) v_h : 0.01s CPU 0.01s WALL ( 20 calls) v_xc : 0.08s CPU 0.08s WALL ( 20 calls) newd : 1.38s CPU 1.41s WALL ( 20 calls) mix_rho : 0.06s CPU 0.06s WALL ( 19 calls) Called by c_bands: init_us_2 : 0.58s CPU 0.51s WALL ( 1248 calls) cegterg : 169.27s CPU 170.88s WALL ( 608 calls) Called by sum_band: sum_band:bec : 1.61s CPU 1.60s WALL ( 608 calls) addusdens : 0.38s CPU 0.38s WALL ( 19 calls) Called by *egterg: h_psi : 109.83s CPU 110.80s WALL ( 2600 calls) s_psi : 4.60s CPU 4.63s WALL ( 2600 calls) g_psi : 0.19s CPU 0.21s WALL ( 1960 calls) cdiaghg : 38.68s CPU 39.26s WALL ( 2568 calls) cegterg:over : 6.45s CPU 6.37s WALL ( 1960 calls) cegterg:upda : 5.23s CPU 5.27s WALL ( 1960 calls) cegterg:last : 2.02s CPU 1.97s WALL ( 608 calls) cdiaghg:chol : 2.14s CPU 2.35s WALL ( 2568 calls) cdiaghg:inve : 1.80s CPU 1.70s WALL ( 2568 calls) cdiaghg:para : 2.94s CPU 3.06s WALL ( 5136 calls) Called by h_psi: h_psi:vloc : 94.56s CPU 95.53s WALL ( 2600 calls) h_psi:vnl : 14.81s CPU 14.82s WALL ( 2600 calls) add_vuspsi : 8.15s CPU 8.13s WALL ( 2600 calls) General routines calbec : 9.22s CPU 9.32s WALL ( 3208 calls) fft : 0.11s CPU 0.11s WALL ( 376 calls) fftw : 108.26s CPU 109.42s WALL ( 713720 calls) Parallel routines fft_scatter : 35.82s CPU 36.44s WALL ( 714096 calls) PWSCF : 3m31.69s CPU 3m39.14s WALL This run was terminated on: 17:24:32 5Jan2017 =------------------------------------------------------------------------------= JOB DONE. =------------------------------------------------------------------------------=