Program PWSCF v.5.3.0 (svn rev. 11974) starts on 5Jan2017 at 17:20:49 This program is part of the open-source Quantum ESPRESSO suite for quantum simulation of materials; please cite "P. Giannozzi et al., J. Phys.:Condens. Matter 21 395502 (2009); URL http://www.quantum-espresso.org", in publications or presentations arising from this work. More details at http://www.quantum-espresso.org/quote Parallel version (MPI), running on 36 processors R & G space division: proc/nbgrp/npool/nimage = 36 Waiting for input... Reading input from standard input Current dimensions of program PWSCF are: Max number of different atomic species (ntypx) = 10 Max number of k-points (npk) = 40000 Max angular momentum in pseudopotentials (lmaxx) = 3 Subspace diagonalization in iterative solution of the eigenvalue problem: one sub-group per k-point group (pool) will be used scalapack distributed-memory algorithm (size of sub-group: 4* 4 procs) Parallelization info -------------------- sticks: dense smooth PW G-vecs: dense smooth PW Min 55 55 15 1645 1645 245 Max 57 57 16 1648 1648 248 Sum 2017 2017 571 59247 59247 8873 bravais-lattice index = 14 lattice parameter (alat) = 9.5407 a.u. unit-cell volume = 614.0888 (a.u.)^3 number of atoms/cell = 6 number of atomic types = 2 number of electrons = 80.00 number of Kohn-Sham states= 96 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)= 9.540740 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 Hf read from file: /users/gautes/Pseudo/Hf.rel-pbe-spn-rrkjus_psl.1.0.0.UPF MD5 check sum: fb4a78a955dff820df95c575f14a6778 Pseudo is Ultrasoft + core correction, Zval = 12.0 Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9656 Using radial grid of 1271 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) Hf 12.00 178.49000 Hf( 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 =( 0.5000000 ) ( -0.8660254 0.5000000 0.0000000 ) ( -0.2886751 ) ( 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 =( -0.2500000 ) ( 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 =( 0.0000000 ) ( 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 =( 0.0000000 ) ( -0.8660254 0.5000000 0.0000000 ) ( -0.2886751 ) ( 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 =( 0.7500000 ) ( 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: 59247 G-vectors FFT dimensions: ( 60, 60, 60) Largest allocated arrays est. size (Mb) dimensions Kohn-Sham Wavefunctions 0.62 Mb ( 426, 96) NL pseudopotentials 0.66 Mb ( 213, 204) Each V/rho on FFT grid 0.11 Mb ( 7200) Each G-vector array 0.01 Mb ( 1646) G-vector shells 0.00 Mb ( 433) Largest temporary arrays est. size (Mb) dimensions Auxiliary wavefunctions 2.50 Mb ( 426, 384) Each subspace H/S matrix 0.14 Mb ( 96, 96) Each matrix 0.60 Mb ( 204, 2, 96) Arrays for rho mixing 0.88 Mb ( 7200, 8) Initial potential from superposition of free atoms starting charge 79.99071, renormalised to 80.00000 Starting wfc are 120 randomized atomic wfcs total cpu time spent up to now is 5.3 secs per-process dynamical memory: 46.6 Mb Self-consistent Calculation iteration # 1 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.00E-02, avg # of iterations = 3.2 total cpu time spent up to now is 17.8 secs total energy = -930.20941463 Ry Harris-Foulkes estimate = -937.03299441 Ry estimated scf accuracy < 8.28136378 Ry iteration # 2 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.00E-02, avg # of iterations = 5.5 total cpu time spent up to now is 36.8 secs total energy = -930.23424154 Ry Harris-Foulkes estimate = -948.56572858 Ry estimated scf accuracy < 56.82451449 Ry iteration # 3 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.00E-02, avg # of iterations = 3.8 total cpu time spent up to now is 50.2 secs total energy = -935.74794402 Ry Harris-Foulkes estimate = -935.66496025 Ry estimated scf accuracy < 1.14057505 Ry iteration # 4 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.43E-03, avg # of iterations = 2.2 total cpu time spent up to now is 59.7 secs total energy = -935.75314083 Ry Harris-Foulkes estimate = -935.78773138 Ry estimated scf accuracy < 1.42080117 Ry iteration # 5 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.43E-03, avg # of iterations = 1.0 total cpu time spent up to now is 68.1 secs total energy = -935.23045809 Ry Harris-Foulkes estimate = -935.77392320 Ry estimated scf accuracy < 1.81564752 Ry iteration # 6 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.43E-03, avg # of iterations = 4.2 total cpu time spent up to now is 80.8 secs total energy = -935.47923526 Ry Harris-Foulkes estimate = -935.63171906 Ry estimated scf accuracy < 0.79990955 Ry iteration # 7 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.00E-03, avg # of iterations = 1.5 total cpu time spent up to now is 89.4 secs total energy = -935.52028710 Ry Harris-Foulkes estimate = -935.53053054 Ry estimated scf accuracy < 0.08031506 Ry iteration # 8 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.00E-04, avg # of iterations = 5.2 total cpu time spent up to now is 103.8 secs total energy = -935.54258499 Ry Harris-Foulkes estimate = -935.54440564 Ry estimated scf accuracy < 0.00699406 Ry iteration # 9 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 8.74E-06, avg # of iterations = 3.2 total cpu time spent up to now is 114.3 secs total energy = -935.54333717 Ry Harris-Foulkes estimate = -935.54358078 Ry estimated scf accuracy < 0.00060074 Ry iteration # 10 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 7.51E-07, avg # of iterations = 6.0 total cpu time spent up to now is 128.0 secs total energy = -935.54342496 Ry Harris-Foulkes estimate = -935.54345927 Ry estimated scf accuracy < 0.00005855 Ry iteration # 11 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 7.32E-08, avg # of iterations = 5.1 total cpu time spent up to now is 142.3 secs total energy = -935.54344818 Ry Harris-Foulkes estimate = -935.54347304 Ry estimated scf accuracy < 0.00024412 Ry iteration # 12 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 7.32E-08, avg # of iterations = 2.6 total cpu time spent up to now is 151.7 secs total energy = -935.54344025 Ry Harris-Foulkes estimate = -935.54345330 Ry estimated scf accuracy < 0.00007647 Ry iteration # 13 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 7.32E-08, avg # of iterations = 3.6 total cpu time spent up to now is 162.2 secs total energy = -935.54344734 Ry Harris-Foulkes estimate = -935.54344746 Ry estimated scf accuracy < 0.00000064 Ry iteration # 14 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 7.97E-10, avg # of iterations = 5.8 total cpu time spent up to now is 177.6 secs total energy = -935.54344825 Ry Harris-Foulkes estimate = -935.54344831 Ry estimated scf accuracy < 0.00000085 Ry iteration # 15 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 7.97E-10, avg # of iterations = 1.0 total cpu time spent up to now is 185.9 secs total energy = -935.54344821 Ry Harris-Foulkes estimate = -935.54344826 Ry estimated scf accuracy < 0.00000049 Ry iteration # 16 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 6.12E-10, avg # of iterations = 1.2 total cpu time spent up to now is 194.3 secs total energy = -935.54344820 Ry Harris-Foulkes estimate = -935.54344823 Ry estimated scf accuracy < 0.00000017 Ry iteration # 17 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.10E-10, avg # of iterations = 3.9 total cpu time spent up to now is 205.5 secs End of self-consistent calculation k = 0.0000 0.0000 0.0000 ( 7391 PWs) bands (ev): -54.2328 -54.2328 -54.0852 -54.0852 -54.0852 -54.0852 -54.0852 -54.0852 -44.2010 -44.2010 -44.1443 -44.1443 -26.4085 -26.4085 -26.2728 -26.2728 -26.2728 -26.2728 -26.0325 -26.0325 -25.3846 -25.3846 -25.3535 -25.3535 -25.3535 -25.3535 -25.2978 -25.2978 -25.0579 -25.0579 -25.0579 -25.0579 -24.9297 -24.9297 -24.9297 -24.9297 -18.6099 -18.6099 -18.4292 -18.4292 -11.0046 -11.0046 -11.0046 -11.0046 -10.6543 -10.6543 -10.6543 -10.6543 9.5977 9.5977 12.9046 12.9046 13.8194 13.8194 13.8196 13.8196 13.8196 13.8196 14.5333 14.5333 14.9053 14.9053 14.9054 14.9054 15.2532 15.2532 15.2532 15.2532 16.0858 16.0858 16.0858 16.0858 16.7325 16.7325 17.0489 17.0489 17.0489 17.0489 17.5127 17.5127 17.5127 17.5127 17.6009 17.6009 17.8368 17.8368 17.8368 17.8368 17.9175 17.9176 17.9176 17.9176 17.9617 17.9617 18.9066 18.9066 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 0.6861 0.6861 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 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.0000 0.2041 ( 7459 PWs) bands (ev): -54.2265 -54.2265 -54.0974 -54.0974 -54.0892 -54.0892 -54.0892 -54.0892 -44.1983 -44.1983 -44.1471 -44.1471 -26.3880 -26.3880 -26.2707 -26.2707 -26.2612 -26.2612 -26.0383 -26.0383 -25.3853 -25.3853 -25.3521 -25.3521 -25.3356 -25.3356 -25.2965 -25.2965 -25.0761 -25.0761 -25.0607 -25.0607 -24.9634 -24.9634 -24.9352 -24.9352 -18.6006 -18.6006 -18.4395 -18.4395 -11.0123 -11.0123 -10.9809 -10.9809 -10.6798 -10.6798 -10.6456 -10.6456 9.9281 9.9281 13.0190 13.0190 13.8521 13.8521 13.8563 13.8563 13.9104 13.9104 14.3684 14.3684 14.7937 14.7937 14.9367 14.9367 15.3119 15.3119 15.3172 15.3172 16.1067 16.1067 16.1465 16.1465 16.4219 16.4219 16.6229 16.6229 16.7620 16.7620 17.4972 17.4972 17.5786 17.5786 17.6654 17.6654 17.8426 17.8426 17.8890 17.8890 17.8937 17.8937 18.0641 18.0641 18.0745 18.0745 18.1187 18.1187 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 0.9999 0.9999 0.2003 0.2003 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 0.4082 ( 7423 PWs) bands (ev): -54.2069 -54.2069 -54.1128 -54.1128 -54.0881 -54.0881 -54.0881 -54.0881 -44.1917 -44.1917 -44.1539 -44.1539 -26.3489 -26.3489 -26.2652 -26.2652 -26.2217 -26.2217 -26.0581 -26.0581 -25.3936 -25.3936 -25.3509 -25.3509 -25.2835 -25.2835 -25.2675 -25.2675 -25.1272 -25.1272 -25.0659 -25.0659 -25.0440 -25.0440 -24.9425 -24.9425 -18.5782 -18.5782 -18.4636 -18.4636 -11.0265 -11.0265 -10.9226 -10.9226 -10.7412 -10.7412 -10.6293 -10.6293 10.8412 10.8412 12.9973 12.9973 13.7044 13.7044 13.9541 13.9541 13.9658 13.9658 14.2252 14.2252 15.0049 15.0049 15.1152 15.1152 15.4648 15.4648 15.4859 15.4859 15.7423 15.7423 15.9594 15.9594 15.9618 15.9618 16.2376 16.2376 16.4343 16.4343 16.6567 16.6567 17.6929 17.6929 17.7433 17.7433 17.8478 17.8478 17.9123 17.9123 17.9806 17.9806 18.1791 18.1791 18.3479 18.3479 18.4145 18.4145 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 0.9983 0.9983 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 ( 7456 PWs) bands (ev): -54.1987 -54.1987 -54.1258 -54.1258 -54.0889 -54.0889 -54.0889 -54.0889 -44.1872 -44.1872 -44.1585 -44.1585 -26.3331 -26.3331 -26.2626 -26.2626 -26.1865 -26.1865 -26.0803 -26.0803 -25.4017 -25.4017 -25.3521 -25.3521 -25.2283 -25.2283 -25.2268 -25.2268 -25.1850 -25.1850 -25.1101 -25.1101 -25.0647 -25.0647 -24.9457 -24.9457 -18.5630 -18.5630 -18.4797 -18.4797 -11.0331 -11.0331 -10.8754 -10.8754 -10.7897 -10.7897 -10.6217 -10.6217 11.9941 11.9941 12.1829 12.1829 13.3375 13.3375 14.0281 14.0281 14.0443 14.0443 14.5613 14.5613 15.2060 15.2060 15.2660 15.2660 15.6345 15.6345 15.6627 15.6627 15.6765 15.6765 15.6811 15.6811 15.6893 15.6893 15.9435 15.9435 16.0248 16.0248 16.2333 16.2333 17.7969 17.7969 17.8009 17.8009 17.8510 17.8510 18.1889 18.1889 18.2215 18.2215 18.2248 18.2248 18.2877 18.2877 18.5125 18.5125 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 k = 0.0000 0.1925-0.0680 ( 7459 PWs) bands (ev): -54.2265 -54.2265 -54.0974 -54.0974 -54.0892 -54.0892 -54.0892 -54.0892 -44.1983 -44.1983 -44.1471 -44.1471 -26.3880 -26.3880 -26.2707 -26.2707 -26.2612 -26.2612 -26.0383 -26.0383 -25.3853 -25.3853 -25.3521 -25.3521 -25.3356 -25.3356 -25.2965 -25.2965 -25.0761 -25.0761 -25.0607 -25.0607 -24.9634 -24.9634 -24.9352 -24.9352 -18.6006 -18.6006 -18.4395 -18.4395 -11.0123 -11.0123 -10.9809 -10.9809 -10.6798 -10.6798 -10.6456 -10.6456 9.9281 9.9281 13.0190 13.0190 13.8521 13.8521 13.8563 13.8563 13.9104 13.9104 14.3684 14.3684 14.7937 14.7937 14.9367 14.9367 15.3119 15.3119 15.3172 15.3172 16.1067 16.1067 16.1465 16.1465 16.4219 16.4219 16.6229 16.6229 16.7620 16.7620 17.4972 17.4972 17.5786 17.5786 17.6654 17.6654 17.8426 17.8426 17.8890 17.8890 17.8937 17.8937 18.0641 18.0641 18.0745 18.0745 18.1187 18.1187 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 0.9999 0.9999 0.2003 0.2003 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 0.1361 ( 7463 PWs) bands (ev): -54.2247 -54.2247 -54.0996 -54.0996 -54.0896 -54.0896 -54.0896 -54.0896 -44.1974 -44.1974 -44.1481 -44.1481 -26.3799 -26.3799 -26.2695 -26.2695 -26.2581 -26.2581 -26.0404 -26.0404 -25.3834 -25.3834 -25.3414 -25.3414 -25.3412 -25.3412 -25.2967 -25.2967 -25.0740 -25.0740 -25.0695 -25.0695 -24.9591 -24.9591 -24.9519 -24.9519 -18.5974 -18.5974 -18.4429 -18.4429 -10.9955 -10.9955 -10.9946 -10.9946 -10.6665 -10.6665 -10.6623 -10.6623 10.0366 10.0366 13.0880 13.0880 13.6043 13.6043 14.0149 14.0149 14.0438 14.0438 14.4251 14.4251 14.7956 14.7956 14.9706 14.9706 15.3024 15.3024 15.3475 15.3475 15.9706 15.9706 16.1802 16.1802 16.2063 16.2063 16.6011 16.6011 16.7033 16.7033 17.4440 17.4440 17.4730 17.4730 17.5628 17.5628 17.7800 17.7800 17.8957 17.8957 17.9145 17.9145 18.0899 18.0899 18.1041 18.1041 18.1884 18.1884 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 0.9494 0.9494 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 0.3402 ( 7428 PWs) bands (ev): -54.2084 -54.2084 -54.1117 -54.1117 -54.0886 -54.0886 -54.0878 -54.0878 -44.1917 -44.1917 -44.1540 -44.1540 -26.3443 -26.3443 -26.2649 -26.2649 -26.2290 -26.2290 -26.0565 -26.0565 -25.3877 -25.3877 -25.3398 -25.3398 -25.3107 -25.3107 -25.2682 -25.2682 -25.1152 -25.1152 -25.0743 -25.0743 -25.0179 -25.0179 -24.9611 -24.9611 -18.5786 -18.5786 -18.4631 -18.4631 -11.0158 -11.0158 -10.9435 -10.9435 -10.7183 -10.7183 -10.6421 -10.6421 10.7505 10.7505 13.2215 13.2215 13.5181 13.5181 14.0287 14.0287 14.2006 14.2006 14.2907 14.2907 14.9645 14.9645 15.1329 15.1329 15.3241 15.3241 15.4910 15.4910 15.7671 15.7671 15.8748 15.8748 16.0614 16.0614 16.1352 16.1352 16.3854 16.3854 16.8581 16.8581 17.3175 17.3175 17.3768 17.3768 17.7496 17.7496 17.8614 17.8614 17.9716 17.9716 18.1032 18.1032 18.4097 18.4097 18.5003 18.5003 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 0.0002 0.0002 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.1925-0.6804 ( 7415 PWs) bands (ev): -54.1912 -54.1912 -54.1284 -54.1284 -54.0874 -54.0874 -54.0869 -54.0869 -44.1853 -44.1853 -44.1605 -44.1605 -26.3199 -26.3199 -26.2606 -26.2606 -26.1861 -26.1861 -26.0843 -26.0843 -25.4007 -25.4007 -25.3403 -25.3403 -25.2635 -25.2635 -25.2046 -25.2046 -25.1784 -25.1784 -25.0991 -25.0991 -25.0711 -25.0711 -24.9656 -24.9656 -18.5578 -18.5578 -18.4851 -18.4851 -11.0317 -11.0317 -10.8754 -10.8754 -10.7873 -10.7873 -10.6254 -10.6254 11.8726 11.8726 12.6576 12.6576 13.4201 13.4201 13.8351 13.8351 14.2321 14.2321 14.5950 14.5950 15.1704 15.1704 15.2238 15.2238 15.4109 15.4109 15.6464 15.6464 15.6769 15.6769 15.7221 15.7221 15.8423 15.8423 15.9054 15.9054 15.9803 15.9803 16.1967 16.1967 17.3252 17.3252 17.4005 17.4005 17.6410 17.6410 17.8533 17.8533 18.1549 18.1549 18.3515 18.3515 18.6096 18.6096 18.6797 18.6797 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 k = 0.0000 0.1925-0.4763 ( 7421 PWs) bands (ev): -54.1960 -54.1960 -54.1233 -54.1233 -54.0883 -54.0883 -54.0876 -54.0876 -44.1872 -44.1872 -44.1586 -44.1586 -26.3265 -26.3265 -26.2610 -26.2610 -26.1995 -26.1995 -26.0751 -26.0751 -25.3991 -25.3991 -25.3404 -25.3404 -25.2818 -25.2818 -25.2195 -25.2195 -25.1584 -25.1584 -25.0838 -25.0838 -25.0656 -25.0656 -24.9628 -24.9628 -18.5639 -18.5639 -18.4788 -18.4788 -11.0319 -11.0319 -10.8859 -10.8859 -10.7766 -10.7766 -10.6254 -10.6254 11.4713 11.4713 12.9478 12.9478 13.4834 13.4834 13.9386 13.9386 13.9950 13.9950 14.4794 14.4794 15.0755 15.0755 15.3275 15.3275 15.5233 15.5233 15.5682 15.5682 15.5852 15.5852 15.7676 15.7676 15.8004 15.8004 15.9629 15.9629 16.2526 16.2526 16.3888 16.3888 17.3904 17.3904 17.4182 17.4182 17.5244 17.5244 17.7679 17.7679 18.1961 18.1961 18.3121 18.3121 18.5785 18.5785 18.6553 18.6553 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 k = 0.0000 0.1925-0.2722 ( 7431 PWs) bands (ev): -54.2141 -54.2141 -54.1046 -54.1046 -54.0902 -54.0902 -54.0882 -54.0882 -44.1941 -44.1941 -44.1514 -44.1514 -26.3595 -26.3595 -26.2663 -26.2663 -26.2410 -26.2410 -26.0491 -26.0491 -25.3879 -25.3879 -25.3445 -25.3445 -25.3191 -25.3191 -25.2778 -25.2778 -25.1018 -25.1018 -25.0674 -25.0674 -25.0029 -25.0029 -24.9493 -24.9493 -18.5866 -18.5866 -18.4546 -18.4546 -11.0198 -11.0198 -10.9486 -10.9486 -10.7130 -10.7130 -10.6379 -10.6379 10.4511 10.4511 13.1540 13.1540 13.8140 13.8140 13.8185 13.8185 14.0759 14.0759 14.1860 14.1860 14.8964 14.8964 15.0799 15.0799 15.4094 15.4094 15.4242 15.4242 15.8134 15.8134 16.0297 16.0297 16.2109 16.2109 16.3602 16.3602 16.5058 16.5058 17.0289 17.0289 17.4844 17.4844 17.6250 17.6250 17.6720 17.6720 17.7390 17.7390 17.9205 17.9205 18.0446 18.0446 18.2898 18.2898 18.5826 18.5826 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 0.0000 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 0.3849-0.1361 ( 7423 PWs) bands (ev): -54.2069 -54.2069 -54.1128 -54.1128 -54.0881 -54.0881 -54.0881 -54.0881 -44.1917 -44.1917 -44.1539 -44.1539 -26.3489 -26.3489 -26.2652 -26.2652 -26.2217 -26.2217 -26.0581 -26.0581 -25.3936 -25.3936 -25.3509 -25.3509 -25.2835 -25.2835 -25.2675 -25.2675 -25.1272 -25.1272 -25.0659 -25.0659 -25.0440 -25.0440 -24.9425 -24.9425 -18.5782 -18.5782 -18.4636 -18.4636 -11.0265 -11.0265 -10.9226 -10.9226 -10.7412 -10.7412 -10.6293 -10.6293 10.8412 10.8412 12.9973 12.9973 13.7044 13.7044 13.9541 13.9541 13.9658 13.9658 14.2252 14.2252 15.0049 15.0049 15.1152 15.1152 15.4648 15.4648 15.4859 15.4859 15.7423 15.7423 15.9594 15.9594 15.9618 15.9618 16.2376 16.2376 16.4343 16.4343 16.6567 16.6567 17.6929 17.6929 17.7433 17.7433 17.8478 17.8478 17.9123 17.9123 17.9806 17.9806 18.1791 18.1791 18.3479 18.3479 18.4145 18.4145 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 0.9983 0.9983 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 ( 7428 PWs) bands (ev): -54.2084 -54.2084 -54.1117 -54.1117 -54.0886 -54.0886 -54.0878 -54.0878 -44.1917 -44.1917 -44.1540 -44.1540 -26.3443 -26.3443 -26.2649 -26.2649 -26.2290 -26.2290 -26.0565 -26.0565 -25.3877 -25.3877 -25.3398 -25.3398 -25.3107 -25.3107 -25.2682 -25.2682 -25.1152 -25.1152 -25.0743 -25.0743 -25.0179 -25.0179 -24.9611 -24.9611 -18.5786 -18.5786 -18.4631 -18.4631 -11.0158 -11.0158 -10.9435 -10.9435 -10.7183 -10.7183 -10.6421 -10.6421 10.7505 10.7505 13.2215 13.2215 13.5181 13.5181 14.0287 14.0287 14.2006 14.2006 14.2907 14.2907 14.9645 14.9645 15.1329 15.1329 15.3241 15.3241 15.4910 15.4910 15.7671 15.7671 15.8748 15.8748 16.0614 16.0614 16.1352 16.1352 16.3854 16.3854 16.8581 16.8581 17.3175 17.3175 17.3768 17.3768 17.7496 17.7496 17.8614 17.8614 17.9716 17.9716 18.1032 18.1032 18.4097 18.4097 18.5003 18.5003 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 0.0002 0.0002 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.3849 0.2722 ( 7415 PWs) bands (ev): -54.1959 -54.1959 -54.1211 -54.1211 -54.0882 -54.0882 -54.0882 -54.0882 -44.1871 -44.1871 -44.1586 -44.1586 -26.3178 -26.3178 -26.2650 -26.2650 -26.2089 -26.2089 -26.0705 -26.0705 -25.3767 -25.3767 -25.3416 -25.3416 -25.2962 -25.2962 -25.2568 -25.2568 -25.1243 -25.1243 -25.1046 -25.1046 -25.0114 -25.0114 -24.9989 -24.9989 -18.5647 -18.5647 -18.4778 -18.4778 -10.9785 -10.9785 -10.9771 -10.9771 -10.6860 -10.6860 -10.6784 -10.6784 11.2290 11.2290 13.2816 13.2816 13.5392 13.5392 14.0194 14.0194 14.4793 14.4793 14.5473 14.5473 14.9056 14.9056 15.1784 15.1784 15.3487 15.3487 15.5731 15.5731 15.6587 15.6587 15.6982 15.6982 15.8336 15.8336 15.9867 15.9867 15.9975 15.9975 16.5694 16.5694 16.9604 16.9604 17.0336 17.0336 17.7596 17.7596 17.8910 17.8910 17.9832 17.9832 18.1886 18.1886 18.2020 18.2020 18.3831 18.3831 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 k = 0.0000 0.3849-0.7485 ( 7412 PWs) bands (ev): -54.1783 -54.1783 -54.1410 -54.1410 -54.0870 -54.0870 -54.0867 -54.0867 -44.1801 -44.1801 -44.1658 -44.1658 -26.2948 -26.2948 -26.2640 -26.2640 -26.1699 -26.1699 -26.1011 -26.1011 -25.3912 -25.3912 -25.3278 -25.3278 -25.2712 -25.2712 -25.2045 -25.2045 -25.1815 -25.1815 -25.1135 -25.1135 -25.0540 -25.0540 -25.0036 -25.0036 -18.5430 -18.5430 -18.5004 -18.5004 -11.0139 -11.0139 -10.9138 -10.9138 -10.7464 -10.7464 -10.6460 -10.6460 12.1284 12.1284 13.1947 13.1947 13.4862 13.4862 13.5517 13.5517 14.6677 14.6677 14.7437 14.7437 14.9872 14.9872 15.1749 15.1749 15.2262 15.2262 15.5485 15.5485 15.5945 15.5945 15.6912 15.6912 15.7605 15.7605 15.9170 15.9170 15.9614 15.9614 16.0769 16.0769 16.7396 16.7396 16.8724 16.8724 17.6310 17.6310 17.6901 17.6901 18.0746 18.0746 18.1488 18.1488 18.4243 18.4243 18.5123 18.5123 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 0.5653 0.5653 0.0001 0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.3849-0.5443 ( 7428 PWs) bands (ev): -54.1788 -54.1788 -54.1412 -54.1412 -54.0890 -54.0890 -54.0875 -54.0875 -44.1801 -44.1801 -44.1658 -44.1658 -26.2995 -26.2995 -26.2594 -26.2594 -26.1667 -26.1667 -26.1047 -26.1047 -25.4042 -25.4042 -25.3207 -25.3207 -25.2666 -25.2666 -25.2128 -25.2128 -25.1521 -25.1521 -25.1136 -25.1136 -25.0855 -25.0855 -24.9931 -24.9931 -18.5426 -18.5426 -18.5008 -18.5008 -11.0330 -11.0330 -10.8406 -10.8406 -10.8198 -10.8198 -10.6266 -10.6266 12.4350 12.4350 12.9949 12.9949 13.1485 13.1485 13.6722 13.6722 14.3590 14.3590 14.6582 14.6582 15.1445 15.1445 15.2495 15.2495 15.3220 15.3220 15.4108 15.4108 15.5405 15.5405 15.6702 15.6702 15.7314 15.7314 15.9427 15.9427 16.1019 16.1019 16.4113 16.4113 16.7349 16.7349 17.1691 17.1691 17.3515 17.3515 17.4088 17.4088 18.2375 18.2375 18.4873 18.4873 18.5932 18.5932 18.7716 18.7716 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 0.6464 0.6464 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 ( 7421 PWs) bands (ev): -54.1960 -54.1960 -54.1233 -54.1233 -54.0883 -54.0883 -54.0876 -54.0876 -44.1872 -44.1872 -44.1586 -44.1586 -26.3265 -26.3265 -26.2610 -26.2610 -26.1995 -26.1995 -26.0751 -26.0751 -25.3991 -25.3991 -25.3404 -25.3404 -25.2818 -25.2818 -25.2195 -25.2195 -25.1584 -25.1584 -25.0838 -25.0838 -25.0656 -25.0656 -24.9628 -24.9628 -18.5639 -18.5639 -18.4788 -18.4788 -11.0319 -11.0319 -10.8859 -10.8859 -10.7766 -10.7766 -10.6254 -10.6254 11.4713 11.4713 12.9478 12.9478 13.4834 13.4834 13.9386 13.9386 13.9950 13.9950 14.4794 14.4794 15.0755 15.0755 15.3275 15.3275 15.5233 15.5233 15.5682 15.5682 15.5852 15.5852 15.7676 15.7676 15.8004 15.8004 15.9629 15.9629 16.2526 16.2526 16.3888 16.3888 17.3904 17.3904 17.4182 17.4182 17.5244 17.5244 17.7679 17.7679 18.1961 18.1961 18.3121 18.3121 18.5785 18.5785 18.6553 18.6553 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 k = 0.0000-0.5774 0.2041 ( 7456 PWs) bands (ev): -54.1987 -54.1987 -54.1258 -54.1258 -54.0889 -54.0889 -54.0889 -54.0889 -44.1872 -44.1872 -44.1585 -44.1585 -26.3331 -26.3331 -26.2626 -26.2626 -26.1865 -26.1865 -26.0803 -26.0803 -25.4017 -25.4017 -25.3521 -25.3521 -25.2283 -25.2283 -25.2268 -25.2268 -25.1850 -25.1850 -25.1101 -25.1101 -25.0647 -25.0647 -24.9457 -24.9457 -18.5630 -18.5630 -18.4797 -18.4797 -11.0331 -11.0331 -10.8754 -10.8754 -10.7897 -10.7897 -10.6217 -10.6217 11.9941 11.9941 12.1829 12.1829 13.3375 13.3375 14.0281 14.0281 14.0443 14.0443 14.5613 14.5613 15.2060 15.2060 15.2660 15.2660 15.6345 15.6345 15.6627 15.6627 15.6765 15.6765 15.6811 15.6811 15.6893 15.6893 15.9435 15.9435 16.0248 16.0248 16.2333 16.2333 17.7969 17.7969 17.8009 17.8009 17.8510 17.8510 18.1889 18.1889 18.2215 18.2215 18.2248 18.2248 18.2877 18.2877 18.5125 18.5125 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 k = 0.0000-0.5774 0.4082 ( 7415 PWs) bands (ev): -54.1912 -54.1912 -54.1284 -54.1284 -54.0874 -54.0874 -54.0869 -54.0869 -44.1853 -44.1853 -44.1605 -44.1605 -26.3199 -26.3199 -26.2606 -26.2606 -26.1861 -26.1861 -26.0843 -26.0843 -25.4007 -25.4007 -25.3404 -25.3404 -25.2635 -25.2635 -25.2046 -25.2046 -25.1784 -25.1784 -25.0991 -25.0991 -25.0711 -25.0711 -24.9656 -24.9656 -18.5578 -18.5578 -18.4851 -18.4851 -11.0317 -11.0317 -10.8754 -10.8754 -10.7873 -10.7873 -10.6254 -10.6254 11.8726 11.8726 12.6576 12.6576 13.4201 13.4201 13.8351 13.8351 14.2321 14.2321 14.5950 14.5950 15.1704 15.1704 15.2238 15.2238 15.4109 15.4109 15.6464 15.6464 15.6769 15.6769 15.7221 15.7221 15.8423 15.8423 15.9054 15.9054 15.9803 15.9803 16.1967 16.1967 17.3252 17.3252 17.4005 17.4005 17.6410 17.6410 17.8533 17.8533 18.1549 18.1549 18.3515 18.3515 18.6096 18.6096 18.6797 18.6797 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 k = 0.0000-0.5774 0.6124 ( 7412 PWs) bands (ev): -54.1783 -54.1783 -54.1410 -54.1410 -54.0870 -54.0870 -54.0867 -54.0867 -44.1801 -44.1801 -44.1658 -44.1658 -26.2948 -26.2948 -26.2640 -26.2640 -26.1699 -26.1699 -26.1011 -26.1011 -25.3912 -25.3912 -25.3278 -25.3278 -25.2712 -25.2712 -25.2045 -25.2045 -25.1815 -25.1815 -25.1135 -25.1135 -25.0540 -25.0540 -25.0036 -25.0036 -18.5430 -18.5430 -18.5004 -18.5004 -11.0139 -11.0139 -10.9138 -10.9138 -10.7464 -10.7464 -10.6460 -10.6460 12.1284 12.1284 13.1947 13.1947 13.4862 13.4862 13.5517 13.5517 14.6677 14.6677 14.7437 14.7437 14.9872 14.9872 15.1749 15.1749 15.2262 15.2262 15.5485 15.5485 15.5945 15.5945 15.6912 15.6912 15.7605 15.7605 15.9170 15.9170 15.9614 15.9614 16.0769 16.0769 16.7396 16.7396 16.8724 16.8724 17.6310 17.6310 17.6901 17.6901 18.0746 18.0746 18.1488 18.1488 18.4243 18.4243 18.5123 18.5123 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 0.5654 0.5654 0.0001 0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000-0.5774-0.4082 ( 7344 PWs) bands (ev): -54.1526 -54.1526 -54.1526 -54.1526 -54.0867 -54.0867 -54.0867 -54.0867 -44.1729 -44.1729 -44.1729 -44.1729 -26.2760 -26.2760 -26.2760 -26.2760 -26.1324 -26.1324 -26.1324 -26.1324 -25.3615 -25.3615 -25.3614 -25.3614 -25.2247 -25.2247 -25.2247 -25.2247 -25.1653 -25.1653 -25.1653 -25.1653 -25.0260 -25.0260 -25.0260 -25.0260 -18.5217 -18.5217 -18.5217 -18.5217 -10.9705 -10.9705 -10.9705 -10.9705 -10.6896 -10.6896 -10.6896 -10.6896 12.7381 12.7381 12.7381 12.7381 13.5764 13.5764 13.5764 13.5764 14.8898 14.8898 14.8898 14.8898 14.9917 14.9917 14.9917 14.9917 15.3567 15.3567 15.3567 15.3567 15.7360 15.7360 15.7360 15.7360 15.8239 15.8239 15.8239 15.8239 15.8901 15.8901 15.8901 15.8901 16.4778 16.4778 16.4778 16.4778 18.0110 18.0110 18.0110 18.0110 18.0133 18.0133 18.0133 18.0133 18.0926 18.0926 18.0926 18.0926 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 k = 0.1667 0.2887-0.2041 ( 7428 PWs) bands (ev): -54.2084 -54.2084 -54.1117 -54.1117 -54.0886 -54.0886 -54.0878 -54.0878 -44.1917 -44.1917 -44.1540 -44.1540 -26.3443 -26.3443 -26.2649 -26.2649 -26.2290 -26.2290 -26.0565 -26.0565 -25.3877 -25.3877 -25.3398 -25.3398 -25.3107 -25.3107 -25.2682 -25.2682 -25.1152 -25.1152 -25.0743 -25.0743 -25.0179 -25.0179 -24.9611 -24.9611 -18.5786 -18.5786 -18.4631 -18.4631 -11.0158 -11.0158 -10.9435 -10.9435 -10.7183 -10.7183 -10.6421 -10.6421 10.7505 10.7505 13.2215 13.2215 13.5181 13.5181 14.0287 14.0287 14.2006 14.2006 14.2907 14.2907 14.9645 14.9645 15.1329 15.1329 15.3241 15.3241 15.4910 15.4910 15.7671 15.7671 15.8748 15.8748 16.0614 16.0614 16.1352 16.1352 16.3854 16.3854 16.8581 16.8581 17.3175 17.3175 17.3768 17.3768 17.7496 17.7496 17.8614 17.8614 17.9716 17.9716 18.1032 18.1032 18.4097 18.4097 18.5003 18.5003 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 0.0002 0.0002 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1667 0.2887 0.0000 ( 7431 PWs) bands (ev): -54.2141 -54.2141 -54.1046 -54.1046 -54.0902 -54.0902 -54.0882 -54.0882 -44.1941 -44.1941 -44.1514 -44.1514 -26.3595 -26.3595 -26.2663 -26.2663 -26.2410 -26.2410 -26.0491 -26.0491 -25.3879 -25.3879 -25.3445 -25.3445 -25.3191 -25.3191 -25.2778 -25.2778 -25.1018 -25.1018 -25.0674 -25.0674 -25.0029 -25.0029 -24.9493 -24.9493 -18.5866 -18.5866 -18.4546 -18.4546 -11.0198 -11.0198 -10.9486 -10.9486 -10.7130 -10.7130 -10.6379 -10.6379 10.4511 10.4511 13.1540 13.1540 13.8140 13.8140 13.8185 13.8185 14.0759 14.0759 14.1860 14.1860 14.8964 14.8964 15.0799 15.0799 15.4094 15.4094 15.4242 15.4242 15.8134 15.8134 16.0297 16.0297 16.2109 16.2109 16.3602 16.3602 16.5058 16.5058 17.0289 17.0289 17.4844 17.4844 17.6250 17.6250 17.6720 17.6720 17.7390 17.7390 17.9205 17.9205 18.0446 18.0446 18.2898 18.2898 18.5826 18.5826 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 0.0000 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 = 0.1667 0.2887-0.8165 ( 7424 PWs) bands (ev): -54.1918 -54.1918 -54.1277 -54.1277 -54.0883 -54.0883 -54.0879 -54.0879 -44.1853 -44.1853 -44.1605 -44.1605 -26.3140 -26.3140 -26.2613 -26.2613 -26.1964 -26.1964 -26.0800 -26.0800 -25.3964 -25.3964 -25.3218 -25.3218 -25.3004 -25.3004 -25.2175 -25.2175 -25.1604 -25.1604 -25.0882 -25.0882 -25.0540 -25.0540 -24.9847 -24.9847 -18.5585 -18.5585 -18.4843 -18.4843 -11.0249 -11.0249 -10.9009 -10.9009 -10.7600 -10.7600 -10.6342 -10.6342 11.5656 11.5656 13.3025 13.3025 13.3862 13.3862 13.7384 13.7384 14.3490 14.3490 14.5564 14.5564 15.1168 15.1168 15.1620 15.1620 15.3435 15.3435 15.5240 15.5240 15.5920 15.5920 15.7695 15.7695 15.8542 15.8542 15.9100 15.9100 16.1945 16.1945 16.3552 16.3552 16.9395 16.9395 17.2134 17.2134 17.5660 17.5660 17.6290 17.6290 18.0643 18.0643 18.4363 18.4363 18.4611 18.4611 18.6916 18.6916 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 k = 0.1667 0.2887-0.6124 ( 7402 PWs) bands (ev): -54.1786 -54.1786 -54.1403 -54.1403 -54.0868 -54.0868 -54.0854 -54.0854 -44.1801 -44.1801 -44.1658 -44.1658 -26.2988 -26.2988 -26.2598 -26.2598 -26.1662 -26.1662 -26.1048 -26.1048 -25.4050 -25.4050 -25.3161 -25.3161 -25.2679 -25.2679 -25.2146 -25.2146 -25.1563 -25.1563 -25.1099 -25.1099 -25.0825 -25.0825 -24.9944 -24.9944 -18.5426 -18.5426 -18.5008 -18.5008 -11.0329 -11.0329 -10.8411 -10.8411 -10.8192 -10.8192 -10.6267 -10.6267 12.5710 12.5710 12.6747 12.6747 13.3953 13.3953 13.5940 13.5940 14.4185 14.4185 14.7374 14.7374 15.0000 15.0000 15.2913 15.2913 15.3126 15.3126 15.3802 15.3802 15.4364 15.4364 15.7287 15.7287 15.8662 15.8662 15.9674 15.9674 16.1642 16.1642 16.2219 16.2219 16.7508 16.7508 17.1188 17.1188 17.3775 17.3775 17.4751 17.4751 18.2434 18.2434 18.5474 18.5474 18.5805 18.5805 18.7516 18.7516 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 0.3625 0.3625 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 ( 7415 PWs) bands (ev): -54.1912 -54.1912 -54.1284 -54.1284 -54.0874 -54.0874 -54.0869 -54.0869 -44.1853 -44.1853 -44.1605 -44.1605 -26.3199 -26.3199 -26.2606 -26.2606 -26.1861 -26.1861 -26.0843 -26.0843 -25.4007 -25.4007 -25.3404 -25.3404 -25.2635 -25.2635 -25.2046 -25.2046 -25.1784 -25.1784 -25.0991 -25.0991 -25.0711 -25.0711 -24.9656 -24.9656 -18.5578 -18.5578 -18.4851 -18.4851 -11.0317 -11.0317 -10.8754 -10.8754 -10.7873 -10.7873 -10.6254 -10.6254 11.8726 11.8726 12.6576 12.6576 13.4201 13.4201 13.8351 13.8351 14.2321 14.2321 14.5950 14.5950 15.1704 15.1704 15.2238 15.2238 15.4109 15.4109 15.6464 15.6464 15.6769 15.6769 15.7221 15.7221 15.8423 15.8423 15.9054 15.9054 15.9803 15.9803 16.1967 16.1967 17.3252 17.3252 17.4005 17.4005 17.6410 17.6410 17.8533 17.8533 18.1549 18.1549 18.3515 18.3515 18.6096 18.6096 18.6797 18.6797 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 k = 0.1667-0.6736 0.3402 ( 7421 PWs) bands (ev): -54.1960 -54.1960 -54.1232 -54.1232 -54.0883 -54.0883 -54.0877 -54.0877 -44.1872 -44.1872 -44.1586 -44.1586 -26.3265 -26.3265 -26.2610 -26.2610 -26.1995 -26.1995 -26.0751 -26.0751 -25.3991 -25.3991 -25.3404 -25.3404 -25.2818 -25.2818 -25.2195 -25.2195 -25.1584 -25.1584 -25.0838 -25.0838 -25.0656 -25.0656 -24.9628 -24.9628 -18.5639 -18.5639 -18.4788 -18.4788 -11.0319 -11.0319 -10.8859 -10.8859 -10.7766 -10.7766 -10.6254 -10.6254 11.4713 11.4713 12.9478 12.9478 13.4834 13.4834 13.9386 13.9386 13.9950 13.9950 14.4794 14.4794 15.0755 15.0755 15.3275 15.3275 15.5233 15.5233 15.5682 15.5682 15.5852 15.5852 15.7676 15.7676 15.8004 15.8004 15.9629 15.9629 16.2526 16.2526 16.3888 16.3888 17.3904 17.3904 17.4182 17.4182 17.5244 17.5244 17.7679 17.7679 18.1961 18.1961 18.3121 18.3121 18.5785 18.5785 18.6553 18.6553 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 k = 0.1667-0.6736 0.5443 ( 7424 PWs) bands (ev): -54.1918 -54.1918 -54.1277 -54.1277 -54.0883 -54.0883 -54.0879 -54.0879 -44.1853 -44.1853 -44.1605 -44.1605 -26.3140 -26.3140 -26.2613 -26.2613 -26.1964 -26.1964 -26.0800 -26.0800 -25.3964 -25.3964 -25.3218 -25.3218 -25.3004 -25.3004 -25.2175 -25.2175 -25.1604 -25.1604 -25.0882 -25.0882 -25.0540 -25.0540 -24.9847 -24.9847 -18.5585 -18.5585 -18.4843 -18.4843 -11.0249 -11.0249 -10.9009 -10.9009 -10.7600 -10.7600 -10.6342 -10.6342 11.5656 11.5656 13.3025 13.3025 13.3862 13.3862 13.7384 13.7384 14.3490 14.3490 14.5564 14.5564 15.1168 15.1168 15.1620 15.1620 15.3435 15.3435 15.5240 15.5240 15.5920 15.5920 15.7695 15.7695 15.8542 15.8542 15.9100 15.9100 16.1945 16.1945 16.3553 16.3553 16.9395 16.9395 17.2134 17.2134 17.5660 17.5660 17.6290 17.6290 18.0643 18.0643 18.4363 18.4363 18.4611 18.4611 18.6916 18.6916 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 k = 0.1667-0.6736-0.4763 ( 7412 PWs) bands (ev): -54.1783 -54.1783 -54.1410 -54.1410 -54.0870 -54.0870 -54.0867 -54.0867 -44.1801 -44.1801 -44.1658 -44.1658 -26.2948 -26.2948 -26.2640 -26.2640 -26.1699 -26.1699 -26.1011 -26.1011 -25.3912 -25.3912 -25.3278 -25.3278 -25.2712 -25.2712 -25.2045 -25.2045 -25.1815 -25.1815 -25.1135 -25.1135 -25.0540 -25.0540 -25.0036 -25.0036 -18.5430 -18.5430 -18.5004 -18.5004 -11.0139 -11.0139 -10.9138 -10.9138 -10.7464 -10.7464 -10.6460 -10.6460 12.1284 12.1284 13.1947 13.1947 13.4862 13.4862 13.5517 13.5517 14.6677 14.6677 14.7437 14.7437 14.9872 14.9872 15.1749 15.1749 15.2262 15.2262 15.5485 15.5485 15.5945 15.5945 15.6912 15.6912 15.7605 15.7605 15.9170 15.9170 15.9614 15.9614 16.0769 16.0769 16.7396 16.7396 16.8724 16.8724 17.6310 17.6310 17.6901 17.6901 18.0746 18.0746 18.1488 18.1488 18.4243 18.4243 18.5123 18.5123 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 0.5653 0.5653 0.0001 0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1667-0.6736-0.2722 ( 7402 PWs) bands (ev): -54.1593 -54.1593 -54.1593 -54.1593 -54.0863 -54.0863 -54.0863 -54.0863 -44.1729 -44.1729 -44.1729 -44.1729 -26.2842 -26.2842 -26.2651 -26.2651 -26.1361 -26.1361 -26.1333 -26.1333 -25.4011 -25.4011 -25.3089 -25.3089 -25.2525 -25.2525 -25.2375 -25.2375 -25.1523 -25.1523 -25.1233 -25.1233 -25.0700 -25.0700 -25.0136 -25.0136 -18.5233 -18.5233 -18.5203 -18.5203 -11.0242 -11.0242 -10.8806 -10.8806 -10.7788 -10.7788 -10.6364 -10.6364 12.9151 12.9151 12.9277 12.9277 13.3315 13.3315 13.3391 13.3391 14.7847 14.7847 14.8465 14.8465 14.9671 14.9671 14.9746 14.9746 15.2208 15.2208 15.2372 15.2372 15.5545 15.5545 15.5547 15.5547 16.0276 16.0276 16.0431 16.0431 16.1078 16.1078 16.1593 16.1593 16.6161 16.6161 16.6164 16.6164 17.4139 17.4139 17.4886 17.4886 18.2648 18.2648 18.2681 18.2681 18.5562 18.5562 18.5765 18.5765 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 0.9999 0.9999 0.9999 0.9999 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 ( 7402 PWs) bands (ev): -54.1786 -54.1786 -54.1403 -54.1403 -54.0868 -54.0868 -54.0854 -54.0854 -44.1801 -44.1801 -44.1658 -44.1658 -26.2988 -26.2988 -26.2598 -26.2598 -26.1662 -26.1662 -26.1048 -26.1048 -25.4050 -25.4050 -25.3161 -25.3161 -25.2679 -25.2679 -25.2146 -25.2146 -25.1563 -25.1563 -25.1099 -25.1099 -25.0825 -25.0825 -24.9944 -24.9944 -18.5426 -18.5426 -18.5008 -18.5008 -11.0329 -11.0329 -10.8411 -10.8411 -10.8192 -10.8192 -10.6267 -10.6267 12.5710 12.5710 12.6747 12.6747 13.3953 13.3953 13.5940 13.5940 14.4185 14.4185 14.7374 14.7374 15.0000 15.0000 15.2913 15.2913 15.3126 15.3126 15.3802 15.3802 15.4364 15.4364 15.7287 15.7287 15.8662 15.8662 15.9674 15.9674 16.1642 16.1642 16.2219 16.2219 16.7508 16.7508 17.1188 17.1188 17.3775 17.3775 17.4751 17.4751 18.2434 18.2434 18.5474 18.5474 18.5805 18.5805 18.7516 18.7516 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 0.3626 0.3626 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 ( 7428 PWs) bands (ev): -54.1788 -54.1788 -54.1412 -54.1412 -54.0890 -54.0890 -54.0875 -54.0875 -44.1801 -44.1801 -44.1658 -44.1658 -26.2995 -26.2995 -26.2594 -26.2594 -26.1667 -26.1667 -26.1047 -26.1047 -25.4042 -25.4042 -25.3207 -25.3207 -25.2666 -25.2666 -25.2128 -25.2128 -25.1521 -25.1521 -25.1136 -25.1136 -25.0855 -25.0855 -24.9931 -24.9931 -18.5426 -18.5426 -18.5008 -18.5008 -11.0330 -11.0330 -10.8406 -10.8406 -10.8198 -10.8198 -10.6266 -10.6266 12.4350 12.4350 12.9949 12.9949 13.1485 13.1485 13.6722 13.6722 14.3590 14.3590 14.6582 14.6582 15.1445 15.1445 15.2495 15.2495 15.3220 15.3220 15.4108 15.4108 15.5405 15.5405 15.6702 15.6702 15.7314 15.7314 15.9427 15.9427 16.1019 16.1019 16.4113 16.4113 16.7349 16.7349 17.1691 17.1691 17.3515 17.3515 17.4088 17.4088 18.2375 18.2375 18.4873 18.4873 18.5932 18.5932 18.7716 18.7716 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 0.6464 0.6464 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 ( 7402 PWs) bands (ev): -54.1786 -54.1786 -54.1403 -54.1403 -54.0868 -54.0868 -54.0854 -54.0854 -44.1801 -44.1801 -44.1658 -44.1658 -26.2988 -26.2988 -26.2598 -26.2598 -26.1662 -26.1662 -26.1048 -26.1048 -25.4050 -25.4050 -25.3161 -25.3161 -25.2679 -25.2679 -25.2146 -25.2146 -25.1563 -25.1563 -25.1099 -25.1099 -25.0825 -25.0825 -24.9944 -24.9944 -18.5426 -18.5426 -18.5008 -18.5008 -11.0329 -11.0329 -10.8411 -10.8411 -10.8192 -10.8192 -10.6267 -10.6267 12.5710 12.5710 12.6747 12.6747 13.3953 13.3953 13.5940 13.5940 14.4185 14.4185 14.7374 14.7374 14.9999 14.9999 15.2913 15.2913 15.3126 15.3126 15.3802 15.3802 15.4364 15.4364 15.7287 15.7287 15.8663 15.8663 15.9673 15.9673 16.1642 16.1642 16.2219 16.2219 16.7508 16.7508 17.1188 17.1188 17.3775 17.3775 17.4751 17.4751 18.2434 18.2434 18.5474 18.5474 18.5805 18.5805 18.7516 18.7516 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 0.3625 0.3625 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 16.7431 ev ! total energy = -935.54344822 Ry Harris-Foulkes estimate = -935.54344823 Ry estimated scf accuracy < 7.7E-09 Ry The total energy is the sum of the following terms: one-electron contribution = -322.82642995 Ry hartree contribution = 198.51770460 Ry xc contribution = -162.17899134 Ry ewald contribution = -649.05530579 Ry smearing contrib. (-TS) = -0.00042574 Ry convergence has been achieved in 17 iterations Writing output data file HfCr2.save init_run : 3.92s CPU 4.06s WALL ( 1 calls) electrons : 197.00s CPU 200.27s WALL ( 1 calls) Called by init_run: wfcinit : 3.74s CPU 3.84s WALL ( 1 calls) potinit : 0.02s CPU 0.02s WALL ( 1 calls) Called by electrons: c_bands : 171.55s CPU 174.42s WALL ( 17 calls) sum_band : 24.04s CPU 24.27s WALL ( 17 calls) v_of_rho : 0.08s CPU 0.09s WALL ( 18 calls) v_h : 0.00s CPU 0.01s WALL ( 18 calls) v_xc : 0.08s CPU 0.08s WALL ( 18 calls) newd : 1.28s CPU 1.29s WALL ( 18 calls) mix_rho : 0.06s CPU 0.06s WALL ( 17 calls) Called by c_bands: init_us_2 : 0.52s CPU 0.49s WALL ( 1120 calls) cegterg : 164.62s CPU 166.22s WALL ( 544 calls) Called by sum_band: sum_band:bec : 1.34s CPU 1.44s WALL ( 544 calls) addusdens : 0.36s CPU 0.37s WALL ( 17 calls) Called by *egterg: h_psi : 108.72s CPU 109.76s WALL ( 2462 calls) s_psi : 4.29s CPU 4.42s WALL ( 2462 calls) g_psi : 0.20s CPU 0.21s WALL ( 1886 calls) cdiaghg : 36.06s CPU 36.56s WALL ( 2430 calls) cegterg:over : 6.01s CPU 6.07s WALL ( 1886 calls) cegterg:upda : 5.37s CPU 5.40s WALL ( 1886 calls) cegterg:last : 1.89s CPU 1.87s WALL ( 544 calls) cdiaghg:chol : 2.13s CPU 2.18s WALL ( 2430 calls) cdiaghg:inve : 1.60s CPU 1.62s WALL ( 2430 calls) cdiaghg:para : 2.76s CPU 2.82s WALL ( 4860 calls) Called by h_psi: h_psi:vloc : 94.33s CPU 95.39s WALL ( 2462 calls) h_psi:vnl : 14.02s CPU 13.96s WALL ( 2462 calls) add_vuspsi : 7.78s CPU 7.66s WALL ( 2462 calls) General routines calbec : 8.68s CPU 8.69s WALL ( 3006 calls) fft : 0.11s CPU 0.12s WALL ( 338 calls) fftw : 106.56s CPU 108.00s WALL ( 646388 calls) Parallel routines fft_scatter : 33.88s CPU 34.03s WALL ( 646726 calls) PWSCF : 3m25.60s CPU 3m32.03s WALL This run was terminated on: 17:24:21 5Jan2017 =------------------------------------------------------------------------------= JOB DONE. =------------------------------------------------------------------------------=