Program PWSCF v.5.3.0 (svn rev. 11974) starts on 5Jan2017 at 17:22:30 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 52 52 15 1519 1519 231 Max 53 53 16 1524 1524 234 Sum 1903 1903 547 54769 54769 8363 bravais-lattice index = 14 lattice parameter (alat) = 9.2922 a.u. unit-cell volume = 567.3363 (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)= 9.292199 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 Ti read from file: /users/gautes/Pseudo/Ti.rel-pbe-oncvpsp.UPF MD5 check sum: 490816c065db03488b8f3a1c39de4952 Pseudo is Norm-conserving, Zval = 12.0 Generated using ONCVPSP code by D. R. Hamann Using radial grid of 600 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 atomic species valence mass pseudopotential Cr 14.00 51.99610 Cr( 1.00) Ti 12.00 47.86700 Ti( 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 =( 1.0000000 ) ( -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 =( 0.7500000 ) ( 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: 54769 G-vectors FFT dimensions: ( 54, 54, 54) Largest allocated arrays est. size (Mb) dimensions Kohn-Sham Wavefunctions 0.58 Mb ( 396, 96) NL pseudopotentials 0.62 Mb ( 198, 204) Each V/rho on FFT grid 0.09 Mb ( 5832) Each G-vector array 0.01 Mb ( 1521) G-vector shells 0.00 Mb ( 412) Largest temporary arrays est. size (Mb) dimensions Auxiliary wavefunctions 2.32 Mb ( 396, 384) Each subspace H/S matrix 0.14 Mb ( 96, 96) Each matrix 0.60 Mb ( 204, 2, 96) Arrays for rho mixing 0.71 Mb ( 5832, 8) Initial potential from superposition of free atoms starting charge 79.77046, renormalised to 80.00000 Starting wfc are 80 randomized atomic wfcs + 16 random wfc total cpu time spent up to now is 3.3 secs per-process dynamical memory: 38.5 Mb Self-consistent Calculation iteration # 1 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.00E-02, avg # of iterations = 8.6 total cpu time spent up to now is 22.7 secs total energy = -909.58690681 Ry Harris-Foulkes estimate = -917.66438524 Ry estimated scf accuracy < 9.72720083 Ry iteration # 2 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.00E-02, avg # of iterations = 5.7 total cpu time spent up to now is 40.9 secs total energy = -911.06636488 Ry Harris-Foulkes estimate = -931.89340975 Ry estimated scf accuracy < 63.08740401 Ry iteration # 3 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 51.8 secs total energy = -916.46813091 Ry Harris-Foulkes estimate = -916.17615245 Ry estimated scf accuracy < 4.62615144 Ry iteration # 4 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 5.78E-03, avg # of iterations = 1.0 total cpu time spent up to now is 59.0 secs total energy = -916.31058675 Ry Harris-Foulkes estimate = -916.52643041 Ry estimated scf accuracy < 5.34281026 Ry iteration # 5 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 5.78E-03, avg # of iterations = 1.0 total cpu time spent up to now is 66.2 secs total energy = -914.37794732 Ry Harris-Foulkes estimate = -916.35403299 Ry estimated scf accuracy < 5.04358987 Ry iteration # 6 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 5.78E-03, avg # of iterations = 5.2 total cpu time spent up to now is 81.2 secs total energy = -916.23878653 Ry Harris-Foulkes estimate = -918.20477117 Ry estimated scf accuracy < 46.81908619 Ry iteration # 7 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 5.78E-03, avg # of iterations = 1.1 total cpu time spent up to now is 88.5 secs total energy = -915.81092467 Ry Harris-Foulkes estimate = -916.62455545 Ry estimated scf accuracy < 15.34683517 Ry iteration # 8 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 5.78E-03, avg # of iterations = 1.4 total cpu time spent up to now is 95.9 secs total energy = -916.03386930 Ry Harris-Foulkes estimate = -916.04128807 Ry estimated scf accuracy < 4.08720924 Ry iteration # 9 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 5.11E-03, avg # of iterations = 1.0 total cpu time spent up to now is 103.0 secs total energy = -915.28765071 Ry Harris-Foulkes estimate = -916.05475094 Ry estimated scf accuracy < 3.99785818 Ry iteration # 10 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 5.00E-03, avg # of iterations = 5.0 total cpu time spent up to now is 112.7 secs total energy = -915.92744342 Ry Harris-Foulkes estimate = -916.02360372 Ry estimated scf accuracy < 1.30939980 Ry iteration # 11 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.64E-03, avg # of iterations = 4.4 total cpu time spent up to now is 122.1 secs total energy = -915.86679391 Ry Harris-Foulkes estimate = -915.98240339 Ry estimated scf accuracy < 0.57349623 Ry iteration # 12 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 7.17E-04, avg # of iterations = 5.2 total cpu time spent up to now is 132.0 secs total energy = -915.94255202 Ry Harris-Foulkes estimate = -915.96698560 Ry estimated scf accuracy < 0.17499323 Ry iteration # 13 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.19E-04, avg # of iterations = 8.9 total cpu time spent up to now is 146.3 secs total energy = -915.97111955 Ry Harris-Foulkes estimate = -915.96729351 Ry estimated scf accuracy < 0.03991465 Ry iteration # 14 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 4.99E-05, avg # of iterations = 6.4 total cpu time spent up to now is 157.8 secs total energy = -915.97046813 Ry Harris-Foulkes estimate = -915.97529736 Ry estimated scf accuracy < 0.09018919 Ry iteration # 15 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 4.99E-05, avg # of iterations = 1.3 total cpu time spent up to now is 165.2 secs total energy = -915.97297040 Ry Harris-Foulkes estimate = -915.97218680 Ry estimated scf accuracy < 0.09949671 Ry iteration # 16 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 4.99E-05, avg # of iterations = 1.0 total cpu time spent up to now is 172.4 secs total energy = -915.95647738 Ry Harris-Foulkes estimate = -915.97310916 Ry estimated scf accuracy < 0.10427486 Ry iteration # 17 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 4.99E-05, avg # of iterations = 3.6 total cpu time spent up to now is 181.9 secs total energy = -915.96181865 Ry Harris-Foulkes estimate = -915.96241136 Ry estimated scf accuracy < 0.01839282 Ry iteration # 18 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.30E-05, avg # of iterations = 2.1 total cpu time spent up to now is 189.7 secs total energy = -915.96096115 Ry Harris-Foulkes estimate = -915.96221674 Ry estimated scf accuracy < 0.01023237 Ry iteration # 19 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.28E-05, avg # of iterations = 6.2 total cpu time spent up to now is 200.9 secs total energy = -915.96078754 Ry Harris-Foulkes estimate = -915.96293049 Ry estimated scf accuracy < 0.01473785 Ry iteration # 20 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.28E-05, avg # of iterations = 2.6 total cpu time spent up to now is 209.0 secs total energy = -915.96179701 Ry Harris-Foulkes estimate = -915.96199755 Ry estimated scf accuracy < 0.00232237 Ry iteration # 21 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.90E-06, avg # of iterations = 5.5 total cpu time spent up to now is 220.5 secs total energy = -915.96207219 Ry Harris-Foulkes estimate = -915.96215718 Ry estimated scf accuracy < 0.00146278 Ry iteration # 22 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.83E-06, avg # of iterations = 1.0 total cpu time spent up to now is 227.6 secs total energy = -915.96207646 Ry Harris-Foulkes estimate = -915.96209716 Ry estimated scf accuracy < 0.00049149 Ry iteration # 23 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 6.14E-07, avg # of iterations = 1.6 total cpu time spent up to now is 235.1 secs total energy = -915.96207992 Ry Harris-Foulkes estimate = -915.96208537 Ry estimated scf accuracy < 0.00021777 Ry iteration # 24 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.72E-07, avg # of iterations = 3.4 total cpu time spent up to now is 243.7 secs total energy = -915.96208149 Ry Harris-Foulkes estimate = -915.96208847 Ry estimated scf accuracy < 0.00012287 Ry iteration # 25 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.54E-07, avg # of iterations = 4.0 total cpu time spent up to now is 252.8 secs total energy = -915.96208883 Ry Harris-Foulkes estimate = -915.96209060 Ry estimated scf accuracy < 0.00002206 Ry iteration # 26 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.76E-08, avg # of iterations = 4.7 total cpu time spent up to now is 263.3 secs total energy = -915.96209374 Ry Harris-Foulkes estimate = -915.96209403 Ry estimated scf accuracy < 0.00000249 Ry iteration # 27 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.11E-09, avg # of iterations = 3.7 total cpu time spent up to now is 272.8 secs total energy = -915.96209397 Ry Harris-Foulkes estimate = -915.96209402 Ry estimated scf accuracy < 0.00000047 Ry iteration # 28 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 5.91E-10, avg # of iterations = 4.0 total cpu time spent up to now is 283.0 secs total energy = -915.96209403 Ry Harris-Foulkes estimate = -915.96209404 Ry estimated scf accuracy < 0.00000014 Ry iteration # 29 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.73E-10, avg # of iterations = 3.2 total cpu time spent up to now is 291.5 secs total energy = -915.96209403 Ry Harris-Foulkes estimate = -915.96209404 Ry estimated scf accuracy < 0.00000004 Ry iteration # 30 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 4.59E-11, avg # of iterations = 4.4 total cpu time spent up to now is 301.2 secs End of self-consistent calculation k = 0.0000 0.0000 0.0000 ( 6855 PWs) bands (ev): -55.0361 -55.0361 -54.8362 -54.8362 -54.8362 -54.8362 -54.8362 -54.8362 -40.6001 -40.6001 -40.5476 -40.5476 -27.2834 -27.2834 -27.0731 -27.0731 -27.0731 -27.0731 -26.7872 -26.7872 -26.1645 -26.1645 -26.1645 -26.1645 -26.1568 -26.1568 -26.0608 -26.0608 -25.7899 -25.7899 -25.7899 -25.7899 -25.6231 -25.6231 -25.6231 -25.6231 -17.3111 -17.3111 -17.1805 -17.1805 -16.6590 -16.6590 -16.6590 -16.6590 -16.5202 -16.5202 -16.5202 -16.5202 9.2956 9.2956 11.8909 11.8909 13.0567 13.0567 13.0636 13.0636 13.0636 13.0636 13.7548 13.7548 13.7548 13.7548 13.7568 13.7568 14.3773 14.3773 14.3773 14.3773 15.5651 15.5651 15.5651 15.5651 16.0798 16.0798 16.0871 16.0871 16.0871 16.0871 16.6989 16.6989 16.6989 16.6989 16.7401 16.7401 17.0418 17.0418 17.0418 17.0418 17.3069 17.3069 17.3069 17.3069 17.3525 17.3525 18.3630 18.3685 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 0.0066 0.0066 0.0038 0.0038 0.0038 0.0038 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 ( 6861 PWs) bands (ev): -55.0285 -55.0285 -54.8455 -54.8455 -54.8357 -54.8357 -54.8357 -54.8357 -40.5976 -40.5976 -40.5502 -40.5502 -27.2525 -27.2525 -27.0689 -27.0689 -27.0569 -27.0569 -26.7910 -26.7910 -26.1638 -26.1638 -26.1589 -26.1589 -26.1414 -26.1414 -26.0626 -26.0626 -25.8124 -25.8124 -25.7928 -25.7928 -25.6664 -25.6664 -25.6297 -25.6297 -17.3053 -17.3053 -17.1895 -17.1895 -16.6614 -16.6614 -16.6475 -16.6475 -16.5293 -16.5293 -16.5174 -16.5174 9.5994 9.5994 12.0484 12.0484 13.1111 13.1111 13.1429 13.1429 13.1492 13.1492 13.5480 13.5480 13.8719 13.8719 13.8749 13.8749 14.4549 14.4549 14.4552 14.4552 15.5292 15.5292 15.5305 15.5305 15.7285 15.7285 15.8590 15.8590 15.8605 15.8605 16.7129 16.7129 16.7361 16.7361 16.7719 16.7719 17.0309 17.0309 17.0351 17.0351 17.3036 17.3036 17.4135 17.4135 17.4380 17.4380 17.4476 17.4476 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 0.0000 0.4082 ( 6844 PWs) bands (ev): -55.0032 -55.0032 -54.8693 -54.8693 -54.8351 -54.8351 -54.8351 -54.8351 -40.5915 -40.5915 -40.5566 -40.5566 -27.1932 -27.1932 -27.0606 -27.0606 -27.0055 -27.0055 -26.8090 -26.8090 -26.1833 -26.1833 -26.1581 -26.1581 -26.0763 -26.0763 -26.0389 -26.0389 -25.8790 -25.8790 -25.7988 -25.7988 -25.7681 -25.7681 -25.6394 -25.6394 -17.2912 -17.2912 -17.2102 -17.2102 -16.6659 -16.6659 -16.6207 -16.6207 -16.5514 -16.5514 -16.5121 -16.5121 10.4404 10.4404 12.2646 12.2646 13.0658 13.0658 13.2952 13.2952 13.3273 13.3273 13.3387 13.3387 14.1961 14.1961 14.2025 14.2025 14.6586 14.6586 14.6596 14.6596 15.0763 15.0763 15.2852 15.2852 15.2939 15.2939 15.4966 15.4966 15.5112 15.5112 15.9864 15.9864 16.8384 16.8384 16.8596 16.8596 17.0518 17.0518 17.0590 17.0590 17.1984 17.1984 17.2639 17.2639 17.5051 17.5051 17.5276 17.5276 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 0.8634 0.8634 0.0000 0.0000 0.0000 0.0000 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 ( 6850 PWs) bands (ev): -54.9845 -54.9845 -54.8865 -54.8865 -54.8369 -54.8369 -54.8369 -54.8369 -40.5874 -40.5874 -40.5608 -40.5608 -27.1675 -27.1675 -27.0568 -27.0568 -26.9569 -26.9569 -26.8343 -26.8343 -26.2009 -26.2009 -26.1577 -26.1577 -26.0029 -26.0029 -26.0013 -26.0013 -25.9546 -25.9546 -25.8430 -25.8430 -25.7996 -25.7996 -25.6428 -25.6428 -17.2815 -17.2815 -17.2234 -17.2234 -16.6681 -16.6681 -16.5998 -16.5998 -16.5698 -16.5698 -16.5096 -16.5096 11.3363 11.3363 11.9197 11.9197 12.6995 12.6995 13.4328 13.4328 13.4476 13.4476 13.5782 13.5782 14.4565 14.4565 14.4636 14.4636 14.9156 14.9156 14.9206 14.9206 14.9217 14.9217 15.0279 15.0279 15.0286 15.0286 15.1766 15.1766 15.1868 15.1868 15.2111 15.2111 17.1296 17.1296 17.1522 17.1522 17.1657 17.1657 17.1695 17.1695 17.2377 17.2377 17.2432 17.2432 17.2589 17.2589 17.5868 17.5868 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 ( 6861 PWs) bands (ev): -55.0285 -55.0285 -54.8455 -54.8455 -54.8357 -54.8357 -54.8357 -54.8357 -40.5976 -40.5976 -40.5502 -40.5502 -27.2525 -27.2525 -27.0689 -27.0689 -27.0569 -27.0569 -26.7910 -26.7910 -26.1638 -26.1638 -26.1589 -26.1589 -26.1414 -26.1414 -26.0626 -26.0626 -25.8124 -25.8124 -25.7928 -25.7928 -25.6664 -25.6664 -25.6297 -25.6297 -17.3053 -17.3053 -17.1895 -17.1895 -16.6614 -16.6614 -16.6475 -16.6475 -16.5293 -16.5293 -16.5174 -16.5174 9.5994 9.5994 12.0484 12.0484 13.1111 13.1111 13.1429 13.1429 13.1492 13.1492 13.5480 13.5480 13.8719 13.8719 13.8749 13.8749 14.4549 14.4549 14.4552 14.4552 15.5292 15.5292 15.5305 15.5305 15.7285 15.7285 15.8590 15.8590 15.8605 15.8605 16.7129 16.7129 16.7361 16.7361 16.7719 16.7719 17.0309 17.0309 17.0351 17.0351 17.3036 17.3036 17.4135 17.4135 17.4380 17.4380 17.4476 17.4476 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 0.1925 0.1361 ( 6855 PWs) bands (ev): -55.0247 -55.0247 -54.8499 -54.8499 -54.8349 -54.8349 -54.8349 -54.8349 -40.5967 -40.5967 -40.5512 -40.5512 -27.2407 -27.2407 -27.0672 -27.0672 -27.0529 -27.0529 -26.7922 -26.7922 -26.1616 -26.1616 -26.1469 -26.1469 -26.1468 -26.1468 -26.0655 -26.0655 -25.8097 -25.8097 -25.8043 -25.8043 -25.6610 -25.6610 -25.6504 -25.6504 -17.3033 -17.3033 -17.1925 -17.1925 -16.6541 -16.6541 -16.6527 -16.6527 -16.5255 -16.5255 -16.5225 -16.5225 9.6998 9.6998 12.1204 12.1204 13.0034 13.0034 13.2320 13.2320 13.2350 13.2350 13.5681 13.5681 13.9058 13.9058 13.9080 13.9080 14.4331 14.4331 14.5140 14.5140 15.4541 15.4541 15.5355 15.5355 15.5500 15.5500 15.8384 15.8384 15.8450 15.8450 16.6513 16.6513 16.6620 16.6620 16.7101 16.7101 17.0003 17.0003 17.0819 17.0819 17.2920 17.2920 17.4038 17.4038 17.4199 17.4199 17.5442 17.5442 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 0.1925 0.3402 ( 6851 PWs) bands (ev): -55.0028 -55.0028 -54.8698 -54.8698 -54.8362 -54.8362 -54.8358 -54.8358 -40.5915 -40.5915 -40.5566 -40.5566 -27.1867 -27.1867 -27.0604 -27.0604 -27.0164 -27.0164 -26.8062 -26.8062 -26.1776 -26.1776 -26.1427 -26.1427 -26.1054 -26.1054 -26.0440 -26.0440 -25.8630 -25.8630 -25.8111 -25.8111 -25.7351 -25.7351 -25.6626 -25.6626 -17.2916 -17.2916 -17.2096 -17.2096 -16.6609 -16.6609 -16.6299 -16.6299 -16.5432 -16.5432 -16.5163 -16.5163 10.3616 10.3616 12.4007 12.4007 13.0101 13.0101 13.2581 13.2581 13.4454 13.4454 13.4656 13.4656 14.1431 14.1431 14.1944 14.1944 14.4873 14.4873 14.7002 14.7002 15.1353 15.1353 15.2687 15.2687 15.3049 15.3049 15.4306 15.4306 15.5965 15.5965 16.1922 16.1922 16.5568 16.5568 16.5792 16.5792 16.8921 16.8921 16.9880 16.9880 17.1336 17.1336 17.4372 17.4372 17.5897 17.5897 17.7920 17.7921 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 0.1925-0.6804 ( 6845 PWs) bands (ev): -54.9792 -54.9792 -54.8933 -54.8933 -54.8366 -54.8366 -54.8351 -54.8351 -40.5857 -40.5857 -40.5626 -40.5626 -27.1478 -27.1478 -27.0540 -27.0540 -26.9598 -26.9598 -26.8381 -26.8381 -26.2043 -26.2043 -26.1432 -26.1432 -26.0466 -26.0466 -25.9750 -25.9750 -25.9412 -25.9412 -25.8338 -25.8338 -25.8082 -25.8082 -25.6684 -25.6684 -17.2784 -17.2784 -17.2273 -17.2273 -16.6666 -16.6666 -16.6010 -16.6010 -16.5682 -16.5682 -16.5107 -16.5107 11.3638 11.3638 12.2273 12.2273 12.8340 12.8340 13.2815 13.2815 13.5997 13.5997 13.6343 13.6343 14.4165 14.4165 14.4243 14.4243 14.6148 14.6148 14.8846 14.8846 14.9655 14.9655 15.0250 15.0250 15.0440 15.0440 15.1588 15.1588 15.2543 15.2543 15.2791 15.2791 16.5556 16.5556 16.6534 16.6534 16.8831 16.8831 17.1005 17.1005 17.2953 17.2953 17.4503 17.4503 17.6782 17.6783 17.7272 17.7273 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 ( 6859 PWs) bands (ev): -54.9854 -54.9854 -54.8877 -54.8877 -54.8371 -54.8371 -54.8366 -54.8366 -40.5874 -40.5874 -40.5609 -40.5609 -27.1581 -27.1581 -27.0544 -27.0544 -26.9782 -26.9782 -26.8269 -26.8269 -26.1993 -26.1993 -26.1451 -26.1451 -26.0682 -26.0682 -25.9895 -25.9895 -25.9162 -25.9162 -25.8195 -25.8195 -25.7992 -25.7992 -25.6648 -25.6648 -17.2823 -17.2823 -17.2223 -17.2223 -16.6669 -16.6669 -16.6057 -16.6057 -16.5641 -16.5641 -16.5107 -16.5107 11.0252 11.0252 12.3766 12.3766 12.9153 12.9153 13.2664 13.2664 13.4590 13.4590 13.5563 13.5563 14.2680 14.2680 14.5074 14.5074 14.7157 14.7157 14.7472 14.7472 14.8260 14.8260 15.0086 15.0086 15.1880 15.1880 15.2113 15.2113 15.4877 15.4877 15.5243 15.5243 16.6071 16.6071 16.6426 16.6426 16.7745 16.7745 17.0252 17.0252 17.3068 17.3068 17.5076 17.5076 17.6319 17.6319 17.6918 17.6918 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 ( 6867 PWs) bands (ev): -55.0124 -55.0124 -54.8615 -54.8615 -54.8386 -54.8386 -54.8350 -54.8350 -40.5938 -40.5938 -40.5542 -40.5542 -27.2099 -27.2099 -27.0622 -27.0622 -27.0320 -27.0320 -26.7997 -26.7997 -26.1726 -26.1726 -26.1525 -26.1525 -26.1159 -26.1159 -26.0502 -26.0502 -25.8455 -25.8455 -25.8024 -25.8024 -25.7168 -25.7168 -25.6479 -25.6479 -17.2966 -17.2966 -17.2025 -17.2025 -16.6632 -16.6632 -16.6327 -16.6327 -16.5412 -16.5412 -16.5149 -16.5149 10.0838 10.0838 12.2699 12.2699 13.1300 13.1300 13.2340 13.2340 13.3114 13.3114 13.3439 13.3439 14.0246 14.0246 14.1109 14.1109 14.5460 14.5460 14.5854 14.5854 15.2241 15.2241 15.4031 15.4031 15.4507 15.4507 15.6277 15.6277 15.6992 15.6992 16.3604 16.3604 16.6512 16.6512 16.8302 16.8302 16.8997 16.8997 16.9248 16.9248 17.0047 17.0047 17.3474 17.3474 17.5218 17.5218 17.7865 17.7865 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 ( 6844 PWs) bands (ev): -55.0032 -55.0032 -54.8693 -54.8693 -54.8352 -54.8352 -54.8351 -54.8351 -40.5915 -40.5915 -40.5566 -40.5566 -27.1932 -27.1932 -27.0606 -27.0606 -27.0055 -27.0055 -26.8090 -26.8090 -26.1833 -26.1833 -26.1581 -26.1581 -26.0763 -26.0763 -26.0389 -26.0389 -25.8790 -25.8790 -25.7988 -25.7988 -25.7681 -25.7681 -25.6394 -25.6394 -17.2912 -17.2912 -17.2102 -17.2102 -16.6659 -16.6659 -16.6207 -16.6207 -16.5514 -16.5514 -16.5121 -16.5121 10.4404 10.4404 12.2646 12.2646 13.0658 13.0658 13.2952 13.2952 13.3273 13.3273 13.3387 13.3387 14.1961 14.1961 14.2025 14.2025 14.6586 14.6586 14.6596 14.6596 15.0763 15.0763 15.2852 15.2852 15.2939 15.2939 15.4966 15.4966 15.5112 15.5112 15.9864 15.9864 16.8384 16.8384 16.8596 16.8596 17.0518 17.0518 17.0590 17.0590 17.1984 17.1984 17.2639 17.2639 17.5051 17.5051 17.5276 17.5276 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 0.8633 0.8633 0.0000 0.0000 0.0000 0.0000 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 ( 6851 PWs) bands (ev): -55.0028 -55.0028 -54.8698 -54.8698 -54.8362 -54.8362 -54.8358 -54.8358 -40.5915 -40.5915 -40.5566 -40.5566 -27.1868 -27.1868 -27.0604 -27.0604 -27.0164 -27.0164 -26.8062 -26.8062 -26.1776 -26.1776 -26.1427 -26.1427 -26.1054 -26.1054 -26.0440 -26.0440 -25.8630 -25.8630 -25.8111 -25.8111 -25.7351 -25.7351 -25.6626 -25.6626 -17.2916 -17.2916 -17.2096 -17.2096 -16.6609 -16.6609 -16.6299 -16.6299 -16.5432 -16.5432 -16.5163 -16.5163 10.3616 10.3616 12.4006 12.4006 13.0101 13.0101 13.2581 13.2581 13.4454 13.4454 13.4656 13.4656 14.1431 14.1431 14.1944 14.1944 14.4873 14.4873 14.7002 14.7002 15.1353 15.1353 15.2687 15.2687 15.3049 15.3049 15.4306 15.4306 15.5965 15.5965 16.1922 16.1922 16.5568 16.5568 16.5792 16.5792 16.8921 16.8921 16.9880 16.9880 17.1336 17.1336 17.4372 17.4372 17.5897 17.5897 17.7921 17.7921 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 0.2722 ( 6883 PWs) bands (ev): -54.9871 -54.9871 -54.8893 -54.8893 -54.8380 -54.8380 -54.8380 -54.8380 -40.5873 -40.5873 -40.5609 -40.5609 -27.1466 -27.1466 -27.0613 -27.0613 -26.9922 -26.9922 -26.8202 -26.8202 -26.1690 -26.1690 -26.1402 -26.1402 -26.0927 -26.0927 -26.0372 -26.0372 -25.8753 -25.8753 -25.8511 -25.8511 -25.7275 -25.7275 -25.7088 -25.7088 -17.2826 -17.2826 -17.2214 -17.2214 -16.6448 -16.6448 -16.6423 -16.6423 -16.5332 -16.5332 -16.5277 -16.5277 10.8050 10.8050 12.7439 12.7439 12.8240 12.8240 13.3514 13.3514 13.6795 13.6795 13.6800 13.6800 14.2244 14.2244 14.3878 14.3878 14.3925 14.3925 14.8239 14.8239 14.9034 14.9034 14.9533 14.9533 15.2730 15.2730 15.2937 15.2937 15.2954 15.2954 15.8990 15.8990 16.2397 16.2397 16.2516 16.2516 16.8976 16.8976 17.0034 17.0034 17.2123 17.2123 17.5779 17.5779 17.5941 17.5941 17.7873 17.7873 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 0.9997 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 0.0000 0.0000 k = 0.0000 0.3849-0.7485 ( 6863 PWs) bands (ev): -54.9605 -54.9605 -54.9113 -54.9113 -54.8390 -54.8390 -54.8381 -54.8381 -40.5808 -40.5808 -40.5676 -40.5676 -27.1088 -27.1088 -27.0601 -27.0601 -26.9422 -26.9422 -26.8556 -26.8556 -26.1992 -26.1992 -26.1227 -26.1227 -26.0595 -26.0595 -25.9767 -25.9767 -25.9458 -25.9458 -25.8620 -25.8620 -25.7794 -25.7794 -25.7156 -25.7156 -17.2688 -17.2688 -17.2385 -17.2385 -16.6578 -16.6578 -16.6168 -16.6168 -16.5529 -16.5529 -16.5177 -16.5177 11.6405 11.6405 12.6711 12.6711 13.0105 13.0105 13.1116 13.1116 13.8308 13.8308 13.9643 13.9643 14.2031 14.2031 14.3959 14.3959 14.4475 14.4475 14.6560 14.6560 14.8410 14.8410 15.0206 15.0206 15.0815 15.0815 15.1615 15.1615 15.2490 15.2490 15.2661 15.2661 16.0035 16.0035 16.1549 16.1549 16.8817 16.8817 16.9332 16.9332 17.3014 17.3014 17.3973 17.3973 17.7638 17.7638 17.8368 17.8369 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 0.6430 0.6430 0.0000 0.0000 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 ( 6845 PWs) bands (ev): -54.9599 -54.9599 -54.9118 -54.9118 -54.8367 -54.8367 -54.8367 -54.8367 -40.5808 -40.5808 -40.5675 -40.5675 -27.1148 -27.1148 -27.0518 -27.0518 -26.9377 -26.9377 -26.8614 -26.8614 -26.2156 -26.2156 -26.1198 -26.1198 -26.0493 -26.0493 -25.9834 -25.9834 -25.9070 -25.9070 -25.8563 -25.8563 -25.8258 -25.8258 -25.7028 -25.7028 -17.2689 -17.2689 -17.2387 -17.2387 -16.6659 -16.6659 -16.5899 -16.5899 -16.5780 -16.5780 -16.5110 -16.5110 11.9068 11.9068 12.5941 12.5941 12.6843 12.6843 13.1373 13.1373 13.7555 13.7555 13.8229 13.8229 14.3665 14.3665 14.4719 14.4719 14.5274 14.5274 14.5526 14.5526 14.6939 14.6939 14.9283 14.9283 14.9435 14.9435 15.1977 15.1977 15.4112 15.4112 15.4939 15.4939 16.0497 16.0497 16.5119 16.5119 16.5893 16.5893 16.6767 16.6767 17.5700 17.5700 17.6391 17.6391 17.8362 17.8362 17.9261 17.9261 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 0.0569 0.0569 0.0000 0.0000 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 ( 6859 PWs) bands (ev): -54.9854 -54.9854 -54.8877 -54.8877 -54.8371 -54.8371 -54.8367 -54.8367 -40.5874 -40.5874 -40.5609 -40.5609 -27.1581 -27.1581 -27.0544 -27.0544 -26.9782 -26.9782 -26.8269 -26.8269 -26.1993 -26.1993 -26.1451 -26.1451 -26.0682 -26.0682 -25.9895 -25.9895 -25.9162 -25.9162 -25.8195 -25.8195 -25.7992 -25.7992 -25.6648 -25.6648 -17.2823 -17.2823 -17.2223 -17.2223 -16.6669 -16.6669 -16.6057 -16.6057 -16.5641 -16.5641 -16.5107 -16.5107 11.0252 11.0252 12.3766 12.3766 12.9153 12.9153 13.2664 13.2664 13.4590 13.4590 13.5563 13.5563 14.2680 14.2680 14.5074 14.5074 14.7157 14.7157 14.7472 14.7472 14.8260 14.8260 15.0086 15.0086 15.1880 15.1880 15.2113 15.2113 15.4877 15.4877 15.5243 15.5243 16.6071 16.6071 16.6426 16.6426 16.7745 16.7745 17.0252 17.0252 17.3068 17.3068 17.5076 17.5076 17.6319 17.6319 17.6918 17.6918 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 ( 6850 PWs) bands (ev): -54.9845 -54.9845 -54.8865 -54.8865 -54.8369 -54.8369 -54.8369 -54.8369 -40.5874 -40.5874 -40.5608 -40.5608 -27.1675 -27.1675 -27.0568 -27.0568 -26.9569 -26.9569 -26.8343 -26.8343 -26.2009 -26.2009 -26.1577 -26.1577 -26.0030 -26.0030 -26.0013 -26.0013 -25.9546 -25.9546 -25.8430 -25.8430 -25.7996 -25.7996 -25.6428 -25.6428 -17.2815 -17.2815 -17.2234 -17.2234 -16.6681 -16.6681 -16.5998 -16.5998 -16.5698 -16.5698 -16.5096 -16.5096 11.3363 11.3363 11.9197 11.9197 12.6995 12.6995 13.4328 13.4328 13.4476 13.4476 13.5782 13.5782 14.4565 14.4565 14.4636 14.4636 14.9156 14.9156 14.9206 14.9206 14.9217 14.9217 15.0280 15.0280 15.0286 15.0286 15.1766 15.1766 15.1868 15.1868 15.2111 15.2111 17.1296 17.1296 17.1522 17.1522 17.1657 17.1657 17.1695 17.1695 17.2377 17.2377 17.2432 17.2432 17.2589 17.2589 17.5868 17.5869 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 ( 6845 PWs) bands (ev): -54.9792 -54.9792 -54.8933 -54.8933 -54.8366 -54.8366 -54.8351 -54.8351 -40.5857 -40.5857 -40.5626 -40.5626 -27.1478 -27.1478 -27.0540 -27.0540 -26.9598 -26.9598 -26.8381 -26.8381 -26.2043 -26.2043 -26.1432 -26.1432 -26.0466 -26.0466 -25.9750 -25.9750 -25.9412 -25.9412 -25.8338 -25.8338 -25.8082 -25.8082 -25.6685 -25.6685 -17.2784 -17.2784 -17.2273 -17.2273 -16.6666 -16.6666 -16.6010 -16.6010 -16.5682 -16.5682 -16.5107 -16.5107 11.3638 11.3638 12.2273 12.2273 12.8340 12.8340 13.2815 13.2815 13.5997 13.5997 13.6343 13.6343 14.4165 14.4165 14.4243 14.4243 14.6148 14.6148 14.8846 14.8846 14.9655 14.9655 15.0250 15.0250 15.0440 15.0440 15.1588 15.1588 15.2543 15.2543 15.2791 15.2791 16.5556 16.5556 16.6534 16.6534 16.8831 16.8831 17.1005 17.1005 17.2953 17.2953 17.4503 17.4503 17.6782 17.6783 17.7271 17.7272 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 ( 6863 PWs) bands (ev): -54.9605 -54.9605 -54.9113 -54.9113 -54.8390 -54.8390 -54.8381 -54.8381 -40.5808 -40.5808 -40.5676 -40.5676 -27.1088 -27.1088 -27.0601 -27.0601 -26.9422 -26.9422 -26.8556 -26.8556 -26.1992 -26.1992 -26.1227 -26.1227 -26.0595 -26.0595 -25.9766 -25.9766 -25.9458 -25.9458 -25.8620 -25.8620 -25.7794 -25.7794 -25.7156 -25.7156 -17.2688 -17.2688 -17.2385 -17.2385 -16.6578 -16.6578 -16.6168 -16.6168 -16.5529 -16.5529 -16.5177 -16.5177 11.6405 11.6405 12.6711 12.6711 13.0105 13.0105 13.1116 13.1116 13.8308 13.8308 13.9643 13.9643 14.2031 14.2031 14.3959 14.3959 14.4475 14.4475 14.6560 14.6560 14.8410 14.8410 15.0206 15.0206 15.0815 15.0815 15.1615 15.1615 15.2490 15.2490 15.2661 15.2661 16.0035 16.0035 16.1549 16.1549 16.8817 16.8817 16.9332 16.9332 17.3014 17.3014 17.3973 17.3973 17.7638 17.7638 17.8368 17.8368 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 0.6430 0.6430 0.0000 0.0000 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 ( 6838 PWs) bands (ev): -54.9320 -54.9320 -54.9320 -54.9320 -54.8396 -54.8396 -54.8396 -54.8396 -40.5742 -40.5742 -40.5742 -40.5742 -27.0795 -27.0795 -27.0795 -27.0795 -26.8945 -26.8945 -26.8945 -26.8945 -26.1637 -26.1637 -26.1637 -26.1637 -26.0045 -26.0045 -26.0045 -26.0045 -25.9275 -25.9275 -25.9274 -25.9274 -25.7440 -25.7440 -25.7440 -25.7440 -17.2540 -17.2540 -17.2540 -17.2540 -16.6394 -16.6394 -16.6394 -16.6394 -16.5328 -16.5328 -16.5328 -16.5328 12.1784 12.1784 12.1784 12.1784 13.2817 13.2817 13.2817 13.2817 14.0270 14.0270 14.0270 14.0270 14.1389 14.1389 14.1389 14.1389 14.5977 14.5977 14.5977 14.5977 15.0489 15.0489 15.0489 15.0489 15.0834 15.0834 15.0834 15.0834 15.1090 15.1090 15.1090 15.1090 15.7575 15.7575 15.7575 15.7575 17.2158 17.2158 17.2158 17.2158 17.3132 17.3132 17.3132 17.3132 17.3528 17.3528 17.3528 17.3528 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 ( 6851 PWs) bands (ev): -55.0028 -55.0028 -54.8698 -54.8698 -54.8362 -54.8362 -54.8357 -54.8357 -40.5915 -40.5915 -40.5566 -40.5566 -27.1867 -27.1867 -27.0604 -27.0604 -27.0164 -27.0164 -26.8062 -26.8062 -26.1776 -26.1776 -26.1427 -26.1427 -26.1054 -26.1054 -26.0440 -26.0440 -25.8630 -25.8630 -25.8111 -25.8111 -25.7351 -25.7351 -25.6626 -25.6626 -17.2916 -17.2916 -17.2096 -17.2096 -16.6609 -16.6609 -16.6299 -16.6299 -16.5432 -16.5432 -16.5163 -16.5163 10.3616 10.3616 12.4007 12.4007 13.0101 13.0101 13.2581 13.2581 13.4454 13.4454 13.4656 13.4656 14.1431 14.1431 14.1944 14.1944 14.4873 14.4873 14.7002 14.7002 15.1353 15.1353 15.2687 15.2687 15.3049 15.3049 15.4306 15.4306 15.5965 15.5965 16.1922 16.1922 16.5568 16.5568 16.5792 16.5792 16.8921 16.8921 16.9880 16.9880 17.1336 17.1336 17.4372 17.4372 17.5897 17.5897 17.7920 17.7920 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 0.2887-0.0000 ( 6867 PWs) bands (ev): -55.0124 -55.0124 -54.8615 -54.8615 -54.8386 -54.8386 -54.8350 -54.8350 -40.5938 -40.5938 -40.5542 -40.5542 -27.2099 -27.2099 -27.0622 -27.0622 -27.0320 -27.0320 -26.7997 -26.7997 -26.1726 -26.1726 -26.1525 -26.1525 -26.1159 -26.1159 -26.0502 -26.0502 -25.8455 -25.8455 -25.8024 -25.8024 -25.7168 -25.7168 -25.6479 -25.6479 -17.2966 -17.2966 -17.2025 -17.2025 -16.6632 -16.6632 -16.6327 -16.6327 -16.5412 -16.5412 -16.5149 -16.5149 10.0838 10.0838 12.2699 12.2699 13.1300 13.1300 13.2340 13.2340 13.3114 13.3114 13.3439 13.3439 14.0246 14.0246 14.1109 14.1109 14.5460 14.5460 14.5854 14.5854 15.2241 15.2241 15.4031 15.4031 15.4507 15.4507 15.6277 15.6277 15.6992 15.6992 16.3604 16.3604 16.6512 16.6512 16.8302 16.8302 16.8997 16.8997 16.9248 16.9248 17.0047 17.0047 17.3474 17.3474 17.5218 17.5218 17.7865 17.7865 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 ( 6885 PWs) bands (ev): -54.9814 -54.9814 -54.8944 -54.8944 -54.8396 -54.8396 -54.8378 -54.8378 -40.5856 -40.5856 -40.5627 -40.5627 -27.1391 -27.1391 -27.0553 -27.0553 -26.9762 -26.9762 -26.8316 -26.8316 -26.2005 -26.2005 -26.1194 -26.1194 -26.0919 -26.0919 -25.9885 -25.9885 -25.9189 -25.9189 -25.8300 -25.8300 -25.7809 -25.7809 -25.6926 -25.6926 -17.2790 -17.2790 -17.2265 -17.2265 -16.6632 -16.6632 -16.6120 -16.6120 -16.5579 -16.5579 -16.5136 -16.5136 11.1241 11.1241 12.6698 12.6698 12.9433 12.9433 13.1046 13.1046 13.6555 13.6555 13.6844 13.6844 14.2932 14.2932 14.3849 14.3849 14.5072 14.5072 14.8064 14.8064 14.8318 14.8318 15.0042 15.0042 15.0516 15.0516 15.2701 15.2701 15.4409 15.4409 15.5717 15.5717 16.2199 16.2199 16.4324 16.4324 16.8122 16.8122 16.8917 16.8917 17.2759 17.2759 17.5947 17.5947 17.6675 17.6675 17.9244 17.9245 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 ( 6844 PWs) bands (ev): -54.9608 -54.9608 -54.9112 -54.9112 -54.8368 -54.8368 -54.8362 -54.8362 -40.5808 -40.5808 -40.5675 -40.5675 -27.1141 -27.1141 -27.0529 -27.0529 -26.9369 -26.9369 -26.8617 -26.8617 -26.2175 -26.2175 -26.1123 -26.1123 -26.0522 -26.0522 -25.9872 -25.9872 -25.9130 -25.9130 -25.8519 -25.8519 -25.8209 -25.8209 -25.7049 -25.7049 -17.2689 -17.2689 -17.2387 -17.2387 -16.6659 -16.6659 -16.5901 -16.5901 -16.5778 -16.5778 -16.5110 -16.5110 11.9497 11.9497 12.3846 12.3846 12.9108 12.9108 13.0719 13.0719 13.7944 13.7944 13.8314 13.8314 14.2642 14.2642 14.5111 14.5111 14.5202 14.5202 14.5889 14.5889 14.5970 14.5970 15.0156 15.0156 15.0628 15.0628 15.2147 15.2147 15.2857 15.2857 15.5050 15.5050 16.0185 16.0185 16.3724 16.3724 16.6717 16.6717 16.7873 16.7873 17.5018 17.5018 17.6263 17.6263 17.8309 17.8310 17.9203 17.9204 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 0.3738 0.3738 0.0000 0.0000 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 ( 6845 PWs) bands (ev): -54.9792 -54.9792 -54.8933 -54.8933 -54.8366 -54.8366 -54.8351 -54.8351 -40.5857 -40.5857 -40.5626 -40.5626 -27.1478 -27.1478 -27.0540 -27.0540 -26.9598 -26.9598 -26.8381 -26.8381 -26.2043 -26.2043 -26.1432 -26.1432 -26.0466 -26.0466 -25.9750 -25.9750 -25.9412 -25.9412 -25.8338 -25.8338 -25.8082 -25.8082 -25.6685 -25.6685 -17.2784 -17.2784 -17.2273 -17.2273 -16.6666 -16.6666 -16.6010 -16.6010 -16.5682 -16.5682 -16.5107 -16.5107 11.3638 11.3638 12.2273 12.2273 12.8340 12.8340 13.2815 13.2815 13.5997 13.5997 13.6343 13.6343 14.4165 14.4165 14.4243 14.4243 14.6148 14.6148 14.8846 14.8846 14.9655 14.9655 15.0250 15.0250 15.0440 15.0440 15.1588 15.1588 15.2543 15.2543 15.2791 15.2791 16.5556 16.5556 16.6534 16.6534 16.8831 16.8831 17.1005 17.1005 17.2953 17.2953 17.4503 17.4503 17.6782 17.6782 17.7271 17.7271 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 ( 6859 PWs) bands (ev): -54.9854 -54.9854 -54.8877 -54.8877 -54.8371 -54.8371 -54.8366 -54.8366 -40.5874 -40.5874 -40.5609 -40.5609 -27.1581 -27.1581 -27.0544 -27.0544 -26.9782 -26.9782 -26.8269 -26.8269 -26.1993 -26.1993 -26.1451 -26.1451 -26.0682 -26.0682 -25.9894 -25.9894 -25.9162 -25.9162 -25.8195 -25.8195 -25.7992 -25.7992 -25.6648 -25.6648 -17.2823 -17.2823 -17.2223 -17.2223 -16.6669 -16.6669 -16.6057 -16.6057 -16.5641 -16.5641 -16.5107 -16.5107 11.0252 11.0252 12.3766 12.3766 12.9153 12.9153 13.2664 13.2664 13.4590 13.4590 13.5563 13.5563 14.2680 14.2680 14.5074 14.5074 14.7157 14.7157 14.7472 14.7472 14.8260 14.8260 15.0086 15.0086 15.1880 15.1880 15.2113 15.2113 15.4877 15.4877 15.5243 15.5243 16.6071 16.6071 16.6426 16.6426 16.7745 16.7745 17.0252 17.0252 17.3068 17.3068 17.5076 17.5076 17.6319 17.6319 17.6918 17.6918 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 ( 6885 PWs) bands (ev): -54.9814 -54.9814 -54.8944 -54.8944 -54.8396 -54.8396 -54.8378 -54.8378 -40.5856 -40.5856 -40.5627 -40.5627 -27.1391 -27.1391 -27.0553 -27.0553 -26.9761 -26.9761 -26.8316 -26.8316 -26.2005 -26.2005 -26.1194 -26.1194 -26.0919 -26.0919 -25.9885 -25.9885 -25.9188 -25.9188 -25.8300 -25.8300 -25.7809 -25.7809 -25.6926 -25.6926 -17.2790 -17.2790 -17.2265 -17.2265 -16.6632 -16.6632 -16.6120 -16.6120 -16.5579 -16.5579 -16.5136 -16.5136 11.1241 11.1241 12.6698 12.6698 12.9433 12.9433 13.1046 13.1046 13.6555 13.6555 13.6844 13.6844 14.2932 14.2932 14.3849 14.3849 14.5072 14.5072 14.8064 14.8064 14.8318 14.8318 15.0042 15.0042 15.0516 15.0516 15.2701 15.2701 15.4409 15.4409 15.5717 15.5717 16.2199 16.2199 16.4324 16.4324 16.8122 16.8122 16.8917 16.8917 17.2759 17.2759 17.5947 17.5947 17.6675 17.6675 17.9210 17.9210 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 ( 6863 PWs) bands (ev): -54.9605 -54.9605 -54.9113 -54.9113 -54.8390 -54.8390 -54.8381 -54.8381 -40.5808 -40.5808 -40.5676 -40.5676 -27.1088 -27.1088 -27.0601 -27.0601 -26.9422 -26.9422 -26.8556 -26.8556 -26.1992 -26.1992 -26.1227 -26.1227 -26.0595 -26.0595 -25.9766 -25.9766 -25.9458 -25.9458 -25.8620 -25.8620 -25.7794 -25.7794 -25.7156 -25.7156 -17.2688 -17.2688 -17.2385 -17.2385 -16.6578 -16.6578 -16.6168 -16.6168 -16.5529 -16.5529 -16.5177 -16.5177 11.6405 11.6405 12.6711 12.6711 13.0105 13.0105 13.1116 13.1116 13.8308 13.8308 13.9643 13.9643 14.2031 14.2031 14.3959 14.3959 14.4475 14.4475 14.6560 14.6560 14.8410 14.8410 15.0206 15.0206 15.0815 15.0815 15.1615 15.1615 15.2490 15.2490 15.2661 15.2661 16.0035 16.0035 16.1549 16.1549 16.8817 16.8817 16.9332 16.9332 17.3014 17.3014 17.3973 17.3973 17.7638 17.7638 17.8368 17.8368 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 0.6429 0.6429 0.0000 0.0000 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 ( 6848 PWs) bands (ev): -54.9351 -54.9351 -54.9351 -54.9351 -54.8380 -54.8380 -54.8379 -54.8379 -40.5742 -40.5742 -40.5742 -40.5742 -27.0906 -27.0906 -27.0624 -27.0624 -26.9006 -26.9006 -26.8950 -26.8950 -26.2159 -26.2159 -26.0981 -26.0981 -26.0379 -26.0379 -26.0162 -26.0162 -25.9102 -25.9102 -25.8740 -25.8740 -25.7986 -25.7986 -25.7289 -25.7289 -17.2582 -17.2582 -17.2502 -17.2502 -16.6617 -16.6617 -16.6040 -16.6040 -16.5640 -16.5640 -16.5144 -16.5144 12.3776 12.3776 12.3815 12.3815 12.9781 12.9781 12.9810 12.9810 14.0310 14.0310 14.0367 14.0367 14.2088 14.2088 14.2088 14.2088 14.3821 14.3821 14.3834 14.3834 14.8181 14.8181 14.8207 14.8207 15.2575 15.2575 15.2648 15.2648 15.3604 15.3604 15.3746 15.3746 15.8852 15.8852 15.8965 15.8965 16.7202 16.7202 16.7739 16.7739 17.5230 17.5230 17.5264 17.5264 17.8111 17.8111 17.8284 17.8284 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 0.9998 0.9998 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 ( 6844 PWs) bands (ev): -54.9608 -54.9608 -54.9112 -54.9112 -54.8368 -54.8368 -54.8362 -54.8362 -40.5808 -40.5808 -40.5675 -40.5675 -27.1141 -27.1141 -27.0529 -27.0529 -26.9369 -26.9369 -26.8617 -26.8617 -26.2175 -26.2175 -26.1123 -26.1123 -26.0522 -26.0522 -25.9872 -25.9872 -25.9130 -25.9130 -25.8519 -25.8519 -25.8209 -25.8209 -25.7049 -25.7049 -17.2689 -17.2689 -17.2387 -17.2387 -16.6659 -16.6659 -16.5901 -16.5901 -16.5778 -16.5778 -16.5110 -16.5110 11.9497 11.9497 12.3846 12.3846 12.9108 12.9108 13.0719 13.0719 13.7944 13.7944 13.8314 13.8314 14.2642 14.2642 14.5111 14.5111 14.5202 14.5202 14.5889 14.5889 14.5971 14.5971 15.0156 15.0156 15.0628 15.0628 15.2147 15.2147 15.2857 15.2857 15.5050 15.5050 16.0185 16.0185 16.3724 16.3724 16.6717 16.6717 16.7873 16.7873 17.5018 17.5018 17.6262 17.6262 17.8309 17.8309 17.9203 17.9203 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 0.3738 0.3738 0.0000 0.0000 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 ( 6845 PWs) bands (ev): -54.9599 -54.9599 -54.9117 -54.9117 -54.8367 -54.8367 -54.8367 -54.8367 -40.5808 -40.5808 -40.5675 -40.5675 -27.1148 -27.1148 -27.0517 -27.0517 -26.9377 -26.9377 -26.8614 -26.8614 -26.2156 -26.2156 -26.1198 -26.1198 -26.0493 -26.0493 -25.9834 -25.9834 -25.9069 -25.9069 -25.8563 -25.8563 -25.8258 -25.8258 -25.7028 -25.7028 -17.2689 -17.2689 -17.2387 -17.2387 -16.6659 -16.6659 -16.5899 -16.5899 -16.5780 -16.5780 -16.5110 -16.5110 11.9068 11.9068 12.5941 12.5941 12.6843 12.6843 13.1373 13.1373 13.7555 13.7555 13.8229 13.8229 14.3665 14.3665 14.4719 14.4719 14.5274 14.5274 14.5526 14.5526 14.6939 14.6939 14.9283 14.9283 14.9435 14.9435 15.1977 15.1977 15.4112 15.4112 15.4939 15.4939 16.0497 16.0497 16.5119 16.5119 16.5893 16.5893 16.6767 16.6767 17.5700 17.5700 17.6391 17.6391 17.8362 17.8362 17.9261 17.9261 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 0.0569 0.0569 0.0000 0.0000 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 ( 6844 PWs) bands (ev): -54.9608 -54.9608 -54.9112 -54.9112 -54.8368 -54.8368 -54.8362 -54.8362 -40.5808 -40.5808 -40.5675 -40.5675 -27.1141 -27.1141 -27.0529 -27.0529 -26.9369 -26.9369 -26.8617 -26.8617 -26.2175 -26.2175 -26.1123 -26.1123 -26.0522 -26.0522 -25.9871 -25.9871 -25.9130 -25.9130 -25.8519 -25.8519 -25.8209 -25.8209 -25.7049 -25.7049 -17.2689 -17.2689 -17.2387 -17.2387 -16.6659 -16.6659 -16.5901 -16.5901 -16.5778 -16.5778 -16.5110 -16.5110 11.9497 11.9497 12.3846 12.3846 12.9108 12.9108 13.0719 13.0719 13.7943 13.7943 13.8314 13.8314 14.2642 14.2642 14.5111 14.5111 14.5202 14.5202 14.5889 14.5889 14.5971 14.5971 15.0156 15.0156 15.0628 15.0628 15.2147 15.2147 15.2857 15.2857 15.5050 15.5050 16.0185 16.0185 16.3724 16.3724 16.6717 16.6717 16.7873 16.7873 17.5018 17.5018 17.6262 17.6262 17.8309 17.8309 17.9203 17.9203 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 0.3737 0.3737 0.0000 0.0000 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 16.0115 ev ! total energy = -915.96209403 Ry Harris-Foulkes estimate = -915.96209404 Ry estimated scf accuracy < 4.9E-09 Ry The total energy is the sum of the following terms: one-electron contribution = -351.84687708 Ry hartree contribution = 209.85888203 Ry xc contribution = -107.55803691 Ry ewald contribution = -666.41571517 Ry smearing contrib. (-TS) = -0.00034690 Ry convergence has been achieved in 30 iterations Writing output data file TiCr2.save init_run : 2.68s CPU 3.06s WALL ( 1 calls) electrons : 287.61s CPU 298.16s WALL ( 1 calls) Called by init_run: wfcinit : 2.60s CPU 2.80s WALL ( 1 calls) potinit : 0.01s CPU 0.02s WALL ( 1 calls) Called by electrons: c_bands : 256.56s CPU 266.37s WALL ( 30 calls) sum_band : 30.76s CPU 31.13s WALL ( 30 calls) v_of_rho : 0.12s CPU 0.13s WALL ( 31 calls) v_h : 0.01s CPU 0.01s WALL ( 31 calls) v_xc : 0.11s CPU 0.12s WALL ( 31 calls) mix_rho : 0.12s CPU 0.12s WALL ( 30 calls) Called by c_bands: init_us_2 : 0.26s CPU 0.55s WALL ( 1952 calls) cegterg : 246.27s CPU 252.71s WALL ( 960 calls) Called by sum_band: Called by *egterg: h_psi : 163.42s CPU 165.90s WALL ( 4519 calls) g_psi : 0.28s CPU 0.31s WALL ( 3527 calls) cdiaghg : 60.01s CPU 60.88s WALL ( 4487 calls) cegterg:over : 9.04s CPU 8.99s WALL ( 3527 calls) cegterg:upda : 7.38s CPU 7.32s WALL ( 3527 calls) cegterg:last : 3.18s CPU 3.16s WALL ( 992 calls) cdiaghg:chol : 3.51s CPU 3.60s WALL ( 4487 calls) cdiaghg:inve : 2.50s CPU 2.67s WALL ( 4487 calls) cdiaghg:para : 4.38s CPU 4.55s WALL ( 8974 calls) Called by h_psi: h_psi:vloc : 140.75s CPU 142.87s WALL ( 4519 calls) h_psi:vnl : 22.22s CPU 22.49s WALL ( 4519 calls) add_vuspsi : 12.11s CPU 12.18s WALL ( 4519 calls) General routines calbec : 10.08s CPU 10.30s WALL ( 4519 calls) fft : 0.16s CPU 0.15s WALL ( 523 calls) fftw : 161.62s CPU 164.22s WALL ( 1074648 calls) Parallel routines fft_scatter : 53.12s CPU 53.98s WALL ( 1075171 calls) PWSCF : 4m54.07s CPU 5m 9.01s WALL This run was terminated on: 17:27:39 5Jan2017 =------------------------------------------------------------------------------= JOB DONE. =------------------------------------------------------------------------------=