Program PWSCF v.5.3.0 (svn rev. 11974) starts on 5Jan2017 at 17:20:35 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 49 49 14 1380 1380 211 Max 50 50 15 1384 1384 213 Sum 1789 1789 511 49757 49757 7631 bravais-lattice index = 14 lattice parameter (alat) = 8.9929 a.u. unit-cell volume = 514.2588 (a.u.)^3 number of atoms/cell = 6 number of atomic types = 2 number of electrons = 82.00 number of Kohn-Sham states= 98 kinetic-energy cutoff = 80.0000 Ry charge density cutoff = 320.0000 Ry convergence threshold = 1.0E-08 mixing beta = 0.7000 number of iterations used = 8 plain mixing Exchange-correlation = PBE ( 1 4 3 4 0 0) Non magnetic calculation with spin-orbit celldm(1)= 8.992882 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 Co read from file: /users/gautes/Pseudo/Co.rel-pbe-oncvpsp.UPF MD5 check sum: 638ceb3e57836b9ea4bada7149e48805 Pseudo is Norm-conserving, Zval = 17.0 Generated using ONCVPSP code by D. R. Hamann Using radial grid of 1388 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 Co 17.00 58.93320 Co( 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 =( -0.2500000 ) ( 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 =( 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: 49757 G-vectors FFT dimensions: ( 54, 54, 54) Largest allocated arrays est. size (Mb) dimensions Kohn-Sham Wavefunctions 0.54 Mb ( 358, 98) NL pseudopotentials 0.56 Mb ( 179, 204) Each V/rho on FFT grid 0.09 Mb ( 5832) Each G-vector array 0.01 Mb ( 1383) G-vector shells 0.00 Mb ( 376) Largest temporary arrays est. size (Mb) dimensions Auxiliary wavefunctions 2.14 Mb ( 358, 392) Each subspace H/S matrix 0.15 Mb ( 98, 98) Each matrix 0.61 Mb ( 204, 2, 98) Arrays for rho mixing 0.71 Mb ( 5832, 8) Initial potential from superposition of free atoms starting charge 81.55167, renormalised to 82.00000 Starting wfc are 40 randomized atomic wfcs + 58 random wfc total cpu time spent up to now is 3.3 secs per-process dynamical memory: 36.4 Mb Self-consistent Calculation iteration # 1 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.00E-02, avg # of iterations = 8.0 total cpu time spent up to now is 28.7 secs total energy = -1002.73162177 Ry Harris-Foulkes estimate = -1024.67657498 Ry estimated scf accuracy < 25.28919752 Ry iteration # 2 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.00E-02, avg # of iterations = 4.1 total cpu time spent up to now is 44.4 secs total energy = -1021.82368487 Ry Harris-Foulkes estimate = -1068.26022616 Ry estimated scf accuracy < 126.04090698 Ry iteration # 3 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.00E-02, avg # of iterations = 5.3 total cpu time spent up to now is 59.0 secs total energy = -1024.16797704 Ry Harris-Foulkes estimate = -1028.78479520 Ry estimated scf accuracy < 27.04207724 Ry iteration # 4 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.00E-02, avg # of iterations = 2.6 total cpu time spent up to now is 67.0 secs total energy = -1024.14902874 Ry Harris-Foulkes estimate = -1024.74011862 Ry estimated scf accuracy < 12.47996661 Ry iteration # 5 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.00E-02, avg # of iterations = 1.1 total cpu time spent up to now is 74.2 secs total energy = -1023.93276406 Ry Harris-Foulkes estimate = -1024.22290488 Ry estimated scf accuracy < 9.51788310 Ry iteration # 6 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.00E-02, avg # of iterations = 1.0 total cpu time spent up to now is 81.3 secs total energy = -1022.01308341 Ry Harris-Foulkes estimate = -1023.96299639 Ry estimated scf accuracy < 7.91375722 Ry iteration # 7 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 9.65E-03, avg # of iterations = 3.5 total cpu time spent up to now is 90.3 secs total energy = -1023.08348840 Ry Harris-Foulkes estimate = -1023.85379420 Ry estimated scf accuracy < 14.57624102 Ry iteration # 8 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 9.65E-03, avg # of iterations = 1.1 total cpu time spent up to now is 97.4 secs total energy = -1023.34477949 Ry Harris-Foulkes estimate = -1023.33911926 Ry estimated scf accuracy < 2.21600288 Ry iteration # 9 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.70E-03, avg # of iterations = 1.5 total cpu time spent up to now is 104.8 secs total energy = -1023.12772832 Ry Harris-Foulkes estimate = -1023.37528663 Ry estimated scf accuracy < 2.57400711 Ry iteration # 10 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.70E-03, avg # of iterations = 1.0 total cpu time spent up to now is 111.9 secs total energy = -1023.27028047 Ry Harris-Foulkes estimate = -1023.28280878 Ry estimated scf accuracy < 0.08412961 Ry iteration # 11 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.03E-04, avg # of iterations = 6.0 total cpu time spent up to now is 125.3 secs total energy = -1023.30984966 Ry Harris-Foulkes estimate = -1023.30758884 Ry estimated scf accuracy < 0.03790708 Ry iteration # 12 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 4.62E-05, avg # of iterations = 1.2 total cpu time spent up to now is 132.5 secs total energy = -1023.31131369 Ry Harris-Foulkes estimate = -1023.31075015 Ry estimated scf accuracy < 0.10992785 Ry iteration # 13 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 4.62E-05, avg # of iterations = 1.0 total cpu time spent up to now is 139.6 secs total energy = -1023.30103629 Ry Harris-Foulkes estimate = -1023.31150449 Ry estimated scf accuracy < 0.12482884 Ry iteration # 14 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 4.62E-05, avg # of iterations = 1.1 total cpu time spent up to now is 146.7 secs total energy = -1023.30583149 Ry Harris-Foulkes estimate = -1023.30573210 Ry estimated scf accuracy < 0.00132014 Ry iteration # 15 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.61E-06, avg # of iterations = 3.6 total cpu time spent up to now is 156.1 secs total energy = -1023.30545840 Ry Harris-Foulkes estimate = -1023.30612278 Ry estimated scf accuracy < 0.00808126 Ry iteration # 16 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.61E-06, avg # of iterations = 3.1 total cpu time spent up to now is 164.7 secs total energy = -1023.30570499 Ry Harris-Foulkes estimate = -1023.30574308 Ry estimated scf accuracy < 0.00022069 Ry iteration # 17 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.69E-07, avg # of iterations = 3.4 total cpu time spent up to now is 173.7 secs total energy = -1023.30573169 Ry Harris-Foulkes estimate = -1023.30573745 Ry estimated scf accuracy < 0.00016390 Ry iteration # 18 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.00E-07, avg # of iterations = 1.0 total cpu time spent up to now is 180.8 secs total energy = -1023.30572872 Ry Harris-Foulkes estimate = -1023.30573412 Ry estimated scf accuracy < 0.00006651 Ry iteration # 19 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 8.11E-08, avg # of iterations = 1.3 total cpu time spent up to now is 188.0 secs total energy = -1023.30572993 Ry Harris-Foulkes estimate = -1023.30573134 Ry estimated scf accuracy < 0.00000638 Ry iteration # 20 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 7.78E-09, avg # of iterations = 4.6 total cpu time spent up to now is 199.1 secs total energy = -1023.30573200 Ry Harris-Foulkes estimate = -1023.30573221 Ry estimated scf accuracy < 0.00000619 Ry iteration # 21 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 7.54E-09, avg # of iterations = 1.0 total cpu time spent up to now is 206.1 secs total energy = -1023.30573168 Ry Harris-Foulkes estimate = -1023.30573207 Ry estimated scf accuracy < 0.00000423 Ry iteration # 22 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 5.16E-09, avg # of iterations = 1.0 total cpu time spent up to now is 213.2 secs total energy = -1023.30573183 Ry Harris-Foulkes estimate = -1023.30573187 Ry estimated scf accuracy < 0.00000013 Ry iteration # 23 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.56E-10, avg # of iterations = 4.4 total cpu time spent up to now is 224.3 secs total energy = -1023.30573187 Ry Harris-Foulkes estimate = -1023.30573187 Ry estimated scf accuracy < 0.00000002 Ry iteration # 24 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.75E-11, avg # of iterations = 1.5 total cpu time spent up to now is 231.6 secs End of self-consistent calculation k = 0.0000 0.0000 0.0000 ( 6183 PWs) bands (ev): -73.9922 -73.9922 -73.9889 -73.9889 -39.6560 -39.6560 -39.6387 -39.6387 -38.7273 -38.7273 -38.0143 -38.0143 -38.0142 -38.0142 -38.0124 -38.0124 -37.9154 -37.9154 -37.9154 -37.9154 -37.8978 -37.8978 -37.8978 -37.8978 -16.8282 -16.8282 -15.5620 -15.5620 -15.5619 -15.5619 -15.3139 -15.3139 -14.8419 -14.8419 -14.8419 -14.8419 -14.0537 -14.0537 -13.9143 -13.9143 -13.7246 -13.7246 -13.7245 -13.7245 -13.4083 -13.4083 -13.4083 -13.4083 11.1378 11.1378 13.2180 13.2180 14.9145 14.9145 14.9145 14.9145 14.9391 14.9391 15.2603 15.2603 15.2702 15.2702 15.2702 15.2702 15.9630 15.9630 15.9630 15.9630 16.4429 16.4429 16.4429 16.4429 16.4589 16.4589 16.4589 16.4589 16.5151 16.5151 17.5334 17.5334 17.5334 17.5334 17.6300 17.6300 17.6300 17.6300 17.6397 17.6397 21.4819 21.4819 21.4819 21.4819 21.5099 21.5099 21.7929 21.7929 21.7953 21.7953 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 0.0198 0.0198 0.0197 0.0197 0.0000 0.0000 0.0000 0.0000 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 ( 6198 PWs) bands (ev): -73.9928 -73.9928 -73.9889 -73.9889 -39.6551 -39.6551 -39.6401 -39.6401 -38.6946 -38.6946 -38.0525 -38.0525 -38.0145 -38.0145 -38.0132 -38.0132 -37.9162 -37.9162 -37.9141 -37.9141 -37.8972 -37.8972 -37.8972 -37.8972 -16.7101 -16.7101 -15.5307 -15.5307 -15.5134 -15.5134 -15.2645 -15.2645 -14.8312 -14.8312 -14.7909 -14.7909 -14.1104 -14.1104 -13.9960 -13.9960 -13.8024 -13.8024 -13.7378 -13.7378 -13.5322 -13.5322 -13.4263 -13.4263 11.4656 11.4656 13.5030 13.5030 14.8743 14.8743 15.0060 15.0060 15.0222 15.0222 15.0676 15.0676 15.3846 15.3846 15.3999 15.3999 16.0169 16.0169 16.0509 16.0509 16.4654 16.4654 16.4814 16.4814 16.5030 16.5030 16.5540 16.5540 16.5785 16.5785 17.4983 17.4983 17.5417 17.5417 17.5829 17.5829 17.7473 17.7473 17.7539 17.7539 20.6888 20.6888 20.9304 20.9304 20.9308 20.9308 21.4335 21.4336 21.4388 21.4388 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 0.2094 0.2094 0.0108 0.0108 0.0005 0.0005 0.0000 0.0000 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 ( 6177 PWs) bands (ev): -73.9919 -73.9919 -73.9888 -73.9888 -39.6529 -39.6529 -39.6427 -39.6427 -38.6144 -38.6144 -38.1429 -38.1429 -38.0150 -38.0150 -38.0137 -38.0137 -37.9178 -37.9178 -37.9101 -37.9101 -37.8987 -37.8987 -37.8953 -37.8953 -16.4493 -16.4493 -15.4728 -15.4728 -15.3555 -15.3555 -15.1399 -15.1399 -14.7817 -14.7817 -14.6239 -14.6239 -14.3802 -14.3802 -14.2126 -14.2126 -14.0327 -14.0327 -13.7607 -13.7607 -13.7118 -13.7118 -13.4479 -13.4479 12.3659 12.3659 13.9820 13.9820 14.3941 14.3941 15.1696 15.1696 15.1807 15.1807 15.2147 15.2147 15.6890 15.6890 15.7132 15.7132 16.0131 16.0131 16.0427 16.0427 16.5007 16.5007 16.6288 16.6288 16.6321 16.6321 16.8354 16.8354 16.8502 16.8502 17.3777 17.3777 17.4056 17.4056 17.4646 17.4646 18.2976 18.2976 18.3064 18.3064 19.2907 19.2907 19.7606 19.7606 19.7662 19.7662 20.1116 20.1116 21.0926 21.0964 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 0.9995 0.9995 0.9959 0.9959 0.7588 0.7588 0.0000 0.0000 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 ( 6230 PWs) bands (ev): -73.9923 -73.9923 -73.9903 -73.9903 -39.6519 -39.6519 -39.6447 -39.6447 -38.5602 -38.5602 -38.2019 -38.2019 -38.0152 -38.0152 -38.0141 -38.0141 -37.9190 -37.9190 -37.9058 -37.9058 -37.9028 -37.9028 -37.8946 -37.8946 -16.3081 -16.3081 -15.4467 -15.4467 -15.1015 -15.1015 -15.0884 -15.0884 -14.8394 -14.8394 -14.4932 -14.4932 -14.4784 -14.4784 -14.3663 -14.3663 -14.3234 -14.3234 -13.7927 -13.7927 -13.7376 -13.7376 -13.4545 -13.4545 13.3967 13.3967 13.7169 13.7169 14.0498 14.0498 15.2596 15.2596 15.2707 15.2707 15.3105 15.3105 15.8731 15.8731 15.9062 15.9062 15.9138 15.9138 15.9195 15.9195 16.7473 16.7473 16.7817 16.7817 16.9558 16.9558 17.0173 17.0173 17.0430 17.0430 17.1417 17.1417 17.4368 17.4368 17.4407 17.4407 18.6474 18.6474 18.6551 18.6551 18.7099 18.7099 19.2758 19.2758 19.3172 19.3172 19.3237 19.3237 20.5536 20.5536 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 0.9606 0.9606 0.9481 0.9481 0.0000 0.0000 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 ( 6198 PWs) bands (ev): -73.9928 -73.9928 -73.9889 -73.9889 -39.6551 -39.6551 -39.6401 -39.6401 -38.6946 -38.6946 -38.0524 -38.0524 -38.0145 -38.0145 -38.0132 -38.0132 -37.9162 -37.9162 -37.9141 -37.9141 -37.8972 -37.8972 -37.8972 -37.8972 -16.7101 -16.7101 -15.5307 -15.5307 -15.5134 -15.5134 -15.2645 -15.2645 -14.8312 -14.8312 -14.7909 -14.7909 -14.1104 -14.1104 -13.9960 -13.9960 -13.8023 -13.8023 -13.7378 -13.7378 -13.5322 -13.5322 -13.4263 -13.4263 11.4656 11.4656 13.5030 13.5030 14.8743 14.8743 15.0060 15.0060 15.0222 15.0222 15.0676 15.0676 15.3846 15.3846 15.3999 15.3999 16.0169 16.0169 16.0509 16.0509 16.4654 16.4654 16.4814 16.4814 16.5030 16.5030 16.5540 16.5540 16.5785 16.5785 17.4983 17.4983 17.5417 17.5417 17.5829 17.5829 17.7473 17.7473 17.7539 17.7539 20.6888 20.6888 20.9304 20.9304 20.9309 20.9309 21.4335 21.4340 21.4387 21.4387 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 0.2095 0.2095 0.0108 0.0108 0.0005 0.0005 0.0000 0.0000 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 ( 6182 PWs) bands (ev): -73.9926 -73.9926 -73.9884 -73.9884 -39.6546 -39.6546 -39.6405 -39.6405 -38.6828 -38.6828 -38.0633 -38.0633 -38.0165 -38.0165 -38.0164 -38.0164 -37.9150 -37.9150 -37.9133 -37.9133 -37.8969 -37.8969 -37.8964 -37.8964 -16.6658 -16.6658 -15.5449 -15.5449 -15.4794 -15.4794 -15.2438 -15.2438 -14.8243 -14.8243 -14.7799 -14.7799 -14.1163 -14.1163 -14.0330 -14.0330 -13.7966 -13.7966 -13.7827 -13.7827 -13.5222 -13.5222 -13.4775 -13.4775 11.5717 11.5717 13.6201 13.6201 14.8385 14.8385 15.0702 15.0702 15.0976 15.0976 15.1067 15.1067 15.3792 15.3792 15.3803 15.3803 15.9766 15.9766 16.0914 16.0914 16.2559 16.2559 16.4587 16.4587 16.6318 16.6318 16.6513 16.6513 16.6801 16.6801 17.4236 17.4236 17.6036 17.6036 17.6249 17.6249 17.6697 17.6697 17.8291 17.8291 20.5627 20.5627 20.8778 20.8778 20.9976 20.9976 21.0025 21.0025 21.2164 21.2166 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 0.9846 0.9846 0.0001 0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.1925 0.3402 ( 6221 PWs) bands (ev): -73.9926 -73.9926 -73.9898 -73.9898 -39.6533 -39.6533 -39.6428 -39.6428 -38.6141 -38.6141 -38.1420 -38.1420 -38.0181 -38.0181 -38.0164 -38.0164 -37.9149 -37.9149 -37.9101 -37.9101 -37.8975 -37.8975 -37.8957 -37.8957 -16.4311 -16.4311 -15.5093 -15.5093 -15.3765 -15.3765 -15.1268 -15.1268 -14.7897 -14.7897 -14.6571 -14.6571 -14.3400 -14.3400 -14.1791 -14.1791 -13.9613 -13.9613 -13.8091 -13.8091 -13.6767 -13.6767 -13.5126 -13.5126 12.2722 12.2722 14.1523 14.1523 14.5376 14.5376 14.9689 14.9689 15.3088 15.3088 15.3284 15.3284 15.5607 15.5607 15.7888 15.7888 16.0096 16.0096 16.0762 16.0762 16.2269 16.2269 16.4127 16.4127 16.6528 16.6528 16.8722 16.8722 16.9660 16.9660 17.3032 17.3032 17.5211 17.5211 17.5833 17.5833 17.9296 17.9296 18.2964 18.2964 19.6112 19.6112 19.7899 19.7899 20.1372 20.1372 20.1494 20.1494 20.8926 20.8926 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 0.0473 0.0473 0.0005 0.0005 0.0000 0.0000 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 ( 6234 PWs) bands (ev): -73.9926 -73.9926 -73.9902 -73.9902 -39.6514 -39.6514 -39.6453 -39.6453 -38.5369 -38.5369 -38.2270 -38.2270 -38.0176 -38.0176 -38.0157 -38.0157 -37.9153 -37.9153 -37.9055 -37.9055 -37.9019 -37.9019 -37.8951 -37.8951 -16.2122 -16.2122 -15.4467 -15.4467 -15.2150 -15.2150 -15.0272 -15.0272 -14.8204 -14.8204 -14.6079 -14.6079 -14.4327 -14.4327 -14.3730 -14.3730 -14.1505 -14.1505 -13.8415 -13.8415 -13.7981 -13.7981 -13.5257 -13.5257 13.3223 13.3223 14.0045 14.0045 14.3665 14.3665 15.1658 15.1658 15.3613 15.3613 15.4197 15.4197 15.8103 15.8103 15.9511 15.9511 15.9825 15.9825 16.0743 16.0743 16.5093 16.5093 16.5414 16.5414 16.8007 16.8007 17.0632 17.0632 17.1711 17.1711 17.3139 17.3139 17.4190 17.4190 17.4887 17.4887 18.1878 18.1878 18.6782 18.6782 18.7174 18.7174 18.9714 18.9714 19.3809 19.3809 19.6640 19.6640 20.5313 20.5313 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 0.9890 0.9890 0.3498 0.3498 0.0000 0.0000 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 ( 6217 PWs) bands (ev): -73.9924 -73.9924 -73.9897 -73.9897 -39.6518 -39.6518 -39.6445 -39.6445 -38.5597 -38.5597 -38.2027 -38.2027 -38.0173 -38.0173 -38.0145 -38.0145 -37.9155 -37.9155 -37.9074 -37.9074 -37.9007 -37.9007 -37.8954 -37.8954 -16.2723 -16.2723 -15.4444 -15.4444 -15.2870 -15.2870 -15.0530 -15.0530 -14.7776 -14.7776 -14.6527 -14.6527 -14.4674 -14.4674 -14.2414 -14.2414 -14.0899 -14.0899 -13.8337 -13.8337 -13.7930 -13.7930 -13.5182 -13.5182 12.9710 12.9710 14.1292 14.1292 14.3935 14.3935 15.2008 15.2008 15.2418 15.2418 15.3327 15.3327 15.7610 15.7610 15.9746 15.9746 16.0446 16.0446 16.1031 16.1031 16.4356 16.4356 16.6642 16.6642 16.6990 16.6990 16.8838 16.8838 17.0912 17.0912 17.3368 17.3368 17.3738 17.3738 17.4268 17.4268 18.4134 18.4134 18.4664 18.4664 18.7751 18.7751 19.2184 19.2184 19.2388 19.2388 20.0489 20.0489 20.5585 20.5585 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 0.9996 0.9996 0.9807 0.9807 0.0000 0.0000 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 ( 6193 PWs) bands (ev): -73.9923 -73.9923 -73.9890 -73.9890 -39.6538 -39.6538 -39.6418 -39.6418 -38.6440 -38.6440 -38.1097 -38.1097 -38.0172 -38.0172 -38.0130 -38.0130 -37.9161 -37.9161 -37.9117 -37.9117 -37.8973 -37.8973 -37.8963 -37.8963 -16.5334 -16.5334 -15.4965 -15.4965 -15.4391 -15.4391 -15.1804 -15.1804 -14.8149 -14.8149 -14.6964 -14.6964 -14.2814 -14.2814 -14.0850 -14.0850 -13.8844 -13.8844 -13.7817 -13.7817 -13.6559 -13.6559 -13.4791 -13.4791 11.9825 11.9825 13.9203 13.9203 14.5917 14.5917 15.0566 15.0566 15.1063 15.1063 15.1759 15.1759 15.5133 15.5133 15.7485 15.7485 16.0564 16.0564 16.2225 16.2225 16.3428 16.3428 16.3537 16.3537 16.6343 16.6343 16.7030 16.7030 16.7429 16.7429 17.4301 17.4301 17.4779 17.4779 17.5328 17.5328 17.8795 17.8795 18.1143 18.1143 19.9950 19.9950 20.0970 20.0970 20.2331 20.2331 20.5084 20.5084 21.1595 21.1596 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 0.9755 0.9755 0.5432 0.5432 0.0206 0.0206 0.0000 0.0000 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 ( 6177 PWs) bands (ev): -73.9919 -73.9919 -73.9888 -73.9888 -39.6529 -39.6529 -39.6427 -39.6427 -38.6144 -38.6144 -38.1429 -38.1429 -38.0150 -38.0150 -38.0138 -38.0138 -37.9178 -37.9178 -37.9101 -37.9101 -37.8987 -37.8987 -37.8953 -37.8953 -16.4493 -16.4493 -15.4728 -15.4728 -15.3554 -15.3554 -15.1399 -15.1399 -14.7817 -14.7817 -14.6239 -14.6239 -14.3802 -14.3802 -14.2126 -14.2126 -14.0327 -14.0327 -13.7607 -13.7607 -13.7118 -13.7118 -13.4479 -13.4479 12.3659 12.3659 13.9820 13.9820 14.3941 14.3941 15.1696 15.1696 15.1807 15.1807 15.2147 15.2147 15.6890 15.6890 15.7132 15.7132 16.0131 16.0131 16.0427 16.0427 16.5007 16.5007 16.6288 16.6288 16.6321 16.6321 16.8354 16.8354 16.8502 16.8502 17.3777 17.3777 17.4056 17.4056 17.4646 17.4646 18.2976 18.2976 18.3064 18.3064 19.2907 19.2907 19.7606 19.7606 19.7662 19.7662 20.1116 20.1116 21.0938 21.0941 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 0.9995 0.9995 0.9959 0.9959 0.7589 0.7589 0.0000 0.0000 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 ( 6221 PWs) bands (ev): -73.9926 -73.9926 -73.9898 -73.9898 -39.6533 -39.6533 -39.6428 -39.6428 -38.6142 -38.6142 -38.1420 -38.1420 -38.0181 -38.0181 -38.0164 -38.0164 -37.9149 -37.9149 -37.9101 -37.9101 -37.8975 -37.8975 -37.8957 -37.8957 -16.4311 -16.4311 -15.5093 -15.5093 -15.3765 -15.3765 -15.1268 -15.1268 -14.7897 -14.7897 -14.6571 -14.6571 -14.3400 -14.3400 -14.1791 -14.1791 -13.9613 -13.9613 -13.8091 -13.8091 -13.6767 -13.6767 -13.5127 -13.5127 12.2722 12.2722 14.1523 14.1523 14.5376 14.5376 14.9689 14.9689 15.3088 15.3088 15.3284 15.3284 15.5607 15.5607 15.7888 15.7888 16.0096 16.0096 16.0762 16.0762 16.2269 16.2269 16.4127 16.4127 16.6528 16.6528 16.8722 16.8722 16.9660 16.9660 17.3032 17.3032 17.5211 17.5211 17.5833 17.5833 17.9296 17.9296 18.2964 18.2964 19.6112 19.6112 19.7899 19.7899 20.1372 20.1372 20.1494 20.1494 20.8926 20.8926 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 0.0473 0.0473 0.0005 0.0005 0.0000 0.0000 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 ( 6222 PWs) bands (ev): -73.9922 -73.9922 -73.9902 -73.9902 -39.6521 -39.6521 -39.6442 -39.6442 -38.5589 -38.5589 -38.2012 -38.2012 -38.0224 -38.0224 -38.0214 -38.0214 -37.9097 -37.9097 -37.9078 -37.9078 -37.8966 -37.8966 -37.8954 -37.8954 -16.2395 -16.2395 -15.5661 -15.5661 -15.2717 -15.2717 -15.0285 -15.0285 -14.7342 -14.7342 -14.6245 -14.6245 -14.3853 -14.3853 -14.3134 -14.3134 -14.0732 -14.0732 -13.9761 -13.9761 -13.6299 -13.6299 -13.5882 -13.5882 12.7200 12.7200 14.5809 14.5809 14.7080 14.7080 14.9364 14.9364 15.4248 15.4248 15.4458 15.4458 15.6384 15.6384 15.7500 15.7500 15.7823 15.7823 16.0529 16.0529 16.2818 16.2818 16.3689 16.3689 16.8923 16.8923 16.9008 16.9008 17.1438 17.1438 17.2643 17.2643 17.4518 17.4518 17.9040 17.9040 17.9058 17.9058 18.6346 18.6346 19.2969 19.2969 19.4005 19.4005 19.7836 19.7836 19.7844 19.7844 20.5777 20.5781 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 0.8897 0.8897 0.0000 0.0000 0.0000 0.0000 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 ( 6215 PWs) bands (ev): -73.9917 -73.9917 -73.9902 -73.9902 -39.6500 -39.6500 -39.6464 -39.6464 -38.4727 -38.4727 -38.2940 -38.2940 -38.0232 -38.0232 -38.0201 -38.0201 -37.9092 -37.9092 -37.9034 -37.9034 -37.8999 -37.8999 -37.8954 -37.8954 -15.9867 -15.9867 -15.5904 -15.5904 -15.1738 -15.1738 -14.9503 -14.9503 -14.7520 -14.7520 -14.6229 -14.6229 -14.4565 -14.4565 -14.3699 -14.3699 -14.2266 -14.2266 -14.0189 -14.0189 -13.7353 -13.7353 -13.6084 -13.6084 13.5338 13.5338 14.3239 14.3239 14.8387 14.8387 15.0366 15.0366 15.5471 15.5471 15.6443 15.6443 15.8536 15.8536 15.8918 15.8918 15.9967 15.9967 16.0076 16.0076 16.3067 16.3067 16.4040 16.4040 16.7389 16.7389 17.1708 17.1708 17.1873 17.1873 17.2646 17.2646 17.3498 17.3498 17.9542 17.9542 18.0749 18.0749 18.4788 18.4788 18.8035 18.8035 19.1109 19.1109 19.4472 19.4472 19.5269 19.5269 20.1009 20.1009 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 0.0000 0.0000 0.0000 0.0000 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 ( 6253 PWs) bands (ev): -73.9922 -73.9922 -73.9911 -73.9911 -39.6503 -39.6503 -39.6466 -39.6466 -38.4734 -38.4734 -38.2944 -38.2944 -38.0206 -38.0206 -38.0165 -38.0165 -37.9113 -37.9113 -37.9045 -37.9045 -37.9025 -37.9025 -37.8954 -37.8954 -16.0061 -16.0061 -15.4858 -15.4858 -15.1912 -15.1912 -15.0521 -15.0521 -14.8144 -14.8144 -14.7131 -14.7131 -14.3889 -14.3889 -14.2349 -14.2349 -14.1310 -14.1310 -13.9641 -13.9641 -13.9182 -13.9182 -13.5921 -13.5921 13.7843 13.7843 14.0854 14.0854 14.6964 14.6964 15.0909 15.0909 15.4919 15.4919 15.5397 15.5397 15.9186 15.9186 15.9677 15.9677 16.0448 16.0448 16.2425 16.2425 16.2872 16.2872 16.5589 16.5589 16.8856 16.8856 17.1256 17.1256 17.1615 17.1615 17.1771 17.1771 17.4082 17.4082 17.5109 17.5109 17.9035 17.9035 18.5861 18.5861 18.5989 18.5989 18.7731 18.7731 18.9089 18.9089 19.9340 19.9340 20.3354 20.3354 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 0.9950 0.9950 0.0952 0.0952 0.0000 0.0000 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 ( 6217 PWs) bands (ev): -73.9924 -73.9924 -73.9897 -73.9897 -39.6518 -39.6518 -39.6445 -39.6445 -38.5597 -38.5597 -38.2027 -38.2027 -38.0173 -38.0173 -38.0145 -38.0145 -37.9155 -37.9155 -37.9074 -37.9074 -37.9007 -37.9007 -37.8954 -37.8954 -16.2723 -16.2723 -15.4444 -15.4444 -15.2870 -15.2870 -15.0530 -15.0530 -14.7776 -14.7776 -14.6527 -14.6527 -14.4674 -14.4674 -14.2414 -14.2414 -14.0899 -14.0899 -13.8337 -13.8337 -13.7930 -13.7930 -13.5182 -13.5182 12.9710 12.9710 14.1292 14.1292 14.3935 14.3935 15.2008 15.2008 15.2418 15.2418 15.3327 15.3327 15.7610 15.7610 15.9746 15.9746 16.0446 16.0446 16.1031 16.1031 16.4356 16.4356 16.6642 16.6642 16.6990 16.6990 16.8838 16.8838 17.0912 17.0912 17.3368 17.3368 17.3738 17.3738 17.4268 17.4268 18.4134 18.4134 18.4664 18.4664 18.7752 18.7752 19.2184 19.2184 19.2388 19.2388 20.0489 20.0489 20.5585 20.5585 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 0.9996 0.9996 0.9807 0.9807 0.0000 0.0000 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 ( 6230 PWs) bands (ev): -73.9923 -73.9923 -73.9903 -73.9903 -39.6519 -39.6519 -39.6447 -39.6447 -38.5602 -38.5602 -38.2018 -38.2018 -38.0152 -38.0152 -38.0141 -38.0141 -37.9190 -37.9190 -37.9058 -37.9058 -37.9028 -37.9028 -37.8946 -37.8946 -16.3081 -16.3081 -15.4467 -15.4467 -15.1014 -15.1014 -15.0884 -15.0884 -14.8395 -14.8395 -14.4932 -14.4932 -14.4784 -14.4784 -14.3663 -14.3663 -14.3233 -14.3233 -13.7927 -13.7927 -13.7376 -13.7376 -13.4545 -13.4545 13.3967 13.3967 13.7169 13.7169 14.0497 14.0497 15.2596 15.2596 15.2707 15.2707 15.3105 15.3105 15.8731 15.8731 15.9062 15.9062 15.9138 15.9138 15.9195 15.9195 16.7473 16.7473 16.7817 16.7817 16.9558 16.9558 17.0173 17.0173 17.0430 17.0430 17.1417 17.1417 17.4368 17.4368 17.4407 17.4407 18.6474 18.6474 18.6551 18.6551 18.7100 18.7100 19.2758 19.2758 19.3172 19.3172 19.3237 19.3237 20.5536 20.5537 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 0.9606 0.9606 0.9480 0.9480 0.0000 0.0000 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 ( 6234 PWs) bands (ev): -73.9926 -73.9926 -73.9902 -73.9902 -39.6514 -39.6514 -39.6453 -39.6453 -38.5369 -38.5369 -38.2269 -38.2269 -38.0176 -38.0176 -38.0157 -38.0157 -37.9153 -37.9153 -37.9055 -37.9055 -37.9019 -37.9019 -37.8951 -37.8951 -16.2122 -16.2122 -15.4467 -15.4467 -15.2150 -15.2150 -15.0272 -15.0272 -14.8204 -14.8204 -14.6079 -14.6079 -14.4327 -14.4327 -14.3730 -14.3730 -14.1505 -14.1505 -13.8415 -13.8415 -13.7982 -13.7982 -13.5257 -13.5257 13.3224 13.3224 14.0045 14.0045 14.3665 14.3665 15.1658 15.1658 15.3613 15.3613 15.4197 15.4197 15.8103 15.8103 15.9511 15.9511 15.9825 15.9825 16.0743 16.0743 16.5093 16.5093 16.5414 16.5414 16.8007 16.8007 17.0632 17.0632 17.1711 17.1711 17.3139 17.3139 17.4190 17.4190 17.4887 17.4887 18.1878 18.1878 18.6782 18.6782 18.7174 18.7174 18.9715 18.9715 19.3809 19.3809 19.6640 19.6640 20.5313 20.5313 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 0.9890 0.9890 0.3499 0.3499 0.0000 0.0000 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 ( 6215 PWs) bands (ev): -73.9917 -73.9917 -73.9902 -73.9902 -39.6500 -39.6500 -39.6464 -39.6464 -38.4727 -38.4727 -38.2939 -38.2939 -38.0232 -38.0232 -38.0201 -38.0201 -37.9092 -37.9092 -37.9034 -37.9034 -37.8999 -37.8999 -37.8954 -37.8954 -15.9867 -15.9867 -15.5904 -15.5904 -15.1738 -15.1738 -14.9503 -14.9503 -14.7520 -14.7520 -14.6229 -14.6229 -14.4565 -14.4565 -14.3698 -14.3698 -14.2266 -14.2266 -14.0189 -14.0189 -13.7353 -13.7353 -13.6084 -13.6084 13.5338 13.5338 14.3239 14.3239 14.8387 14.8387 15.0366 15.0366 15.5471 15.5471 15.6443 15.6443 15.8536 15.8536 15.8918 15.8918 15.9967 15.9967 16.0076 16.0076 16.3067 16.3067 16.4040 16.4040 16.7389 16.7389 17.1708 17.1708 17.1873 17.1873 17.2646 17.2646 17.3498 17.3498 17.9542 17.9542 18.0749 18.0749 18.4788 18.4788 18.8035 18.8035 19.1109 19.1109 19.4472 19.4472 19.5269 19.5269 20.1009 20.1009 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 0.0000 0.0000 0.0000 0.0000 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 ( 6218 PWs) bands (ev): -73.9910 -73.9910 -73.9910 -73.9910 -39.6482 -39.6482 -39.6482 -39.6482 -38.3839 -38.3839 -38.3839 -38.3839 -38.0246 -38.0246 -38.0246 -38.0246 -37.9036 -37.9036 -37.9036 -37.9036 -37.8977 -37.8977 -37.8977 -37.8977 -15.7734 -15.7734 -15.7734 -15.7734 -15.0016 -15.0016 -15.0015 -15.0015 -14.6107 -14.6107 -14.6107 -14.6107 -14.4875 -14.4875 -14.4875 -14.4875 -14.2467 -14.2467 -14.2467 -14.2467 -13.6362 -13.6362 -13.6361 -13.6361 14.0493 14.0493 14.0493 14.0493 14.9208 14.9208 14.9208 14.9208 15.7441 15.7441 15.7441 15.7441 15.8461 15.8461 15.8461 15.8461 16.0810 16.0810 16.0810 16.0810 16.1871 16.1871 16.1871 16.1871 17.0377 17.0377 17.0377 17.0377 17.1699 17.1699 17.1699 17.1699 17.9141 17.9141 17.9141 17.9141 18.2583 18.2583 18.2583 18.2583 19.1228 19.1228 19.1228 19.1228 19.4176 19.4176 19.4176 19.4176 19.9327 19.9328 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1667 0.2887-0.2041 ( 6221 PWs) bands (ev): -73.9926 -73.9926 -73.9898 -73.9898 -39.6533 -39.6533 -39.6428 -39.6428 -38.6142 -38.6142 -38.1420 -38.1420 -38.0182 -38.0182 -38.0164 -38.0164 -37.9149 -37.9149 -37.9101 -37.9101 -37.8975 -37.8975 -37.8957 -37.8957 -16.4311 -16.4311 -15.5093 -15.5093 -15.3765 -15.3765 -15.1268 -15.1268 -14.7897 -14.7897 -14.6571 -14.6571 -14.3400 -14.3400 -14.1791 -14.1791 -13.9613 -13.9613 -13.8091 -13.8091 -13.6767 -13.6767 -13.5127 -13.5127 12.2722 12.2722 14.1523 14.1523 14.5376 14.5376 14.9689 14.9689 15.3088 15.3088 15.3284 15.3284 15.5607 15.5607 15.7888 15.7888 16.0096 16.0096 16.0762 16.0762 16.2269 16.2269 16.4127 16.4127 16.6528 16.6528 16.8722 16.8722 16.9660 16.9660 17.3032 17.3032 17.5211 17.5211 17.5833 17.5833 17.9296 17.9296 18.2964 18.2964 19.6112 19.6112 19.7899 19.7899 20.1372 20.1372 20.1494 20.1494 20.8926 20.8926 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 0.0473 0.0473 0.0005 0.0005 0.0000 0.0000 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 ( 6193 PWs) bands (ev): -73.9923 -73.9923 -73.9890 -73.9890 -39.6538 -39.6538 -39.6418 -39.6418 -38.6440 -38.6440 -38.1096 -38.1096 -38.0172 -38.0172 -38.0130 -38.0130 -37.9161 -37.9161 -37.9117 -37.9117 -37.8973 -37.8973 -37.8963 -37.8963 -16.5334 -16.5334 -15.4965 -15.4965 -15.4391 -15.4391 -15.1804 -15.1804 -14.8149 -14.8149 -14.6964 -14.6964 -14.2814 -14.2814 -14.0850 -14.0850 -13.8844 -13.8844 -13.7818 -13.7818 -13.6559 -13.6559 -13.4791 -13.4791 11.9825 11.9825 13.9203 13.9203 14.5917 14.5917 15.0566 15.0566 15.1063 15.1063 15.1759 15.1759 15.5133 15.5133 15.7485 15.7485 16.0564 16.0564 16.2225 16.2225 16.3428 16.3428 16.3537 16.3537 16.6343 16.6343 16.7030 16.7030 16.7429 16.7429 17.4301 17.4301 17.4779 17.4779 17.5328 17.5328 17.8795 17.8795 18.1143 18.1143 19.9950 19.9950 20.0970 20.0970 20.2331 20.2331 20.5084 20.5084 21.1595 21.1595 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 0.9755 0.9755 0.5433 0.5433 0.0206 0.0206 0.0000 0.0000 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 ( 6201 PWs) bands (ev): -73.9919 -73.9919 -73.9896 -73.9896 -39.6513 -39.6513 -39.6449 -39.6449 -38.5364 -38.5364 -38.2273 -38.2273 -38.0203 -38.0203 -38.0168 -38.0168 -37.9128 -37.9128 -37.9060 -37.9060 -37.8997 -37.8997 -37.8952 -37.8952 -16.1777 -16.1777 -15.5045 -15.5045 -15.2784 -15.2784 -15.0009 -15.0009 -14.7557 -14.7557 -14.6734 -14.6734 -14.4678 -14.4678 -14.2393 -14.2393 -14.1191 -14.1191 -13.8825 -13.8825 -13.7608 -13.7608 -13.5910 -13.5910 13.0492 13.0492 14.3126 14.3126 14.6810 14.6810 14.9898 14.9898 15.3977 15.3977 15.5252 15.5252 15.7542 15.7542 16.0001 16.0001 16.0881 16.0881 16.1483 16.1483 16.1687 16.1687 16.3350 16.3350 16.7852 16.7852 16.9492 16.9492 17.1228 17.1228 17.2690 17.2690 17.4000 17.4000 17.8289 17.8289 18.0548 18.0548 18.4644 18.4644 18.7801 18.7801 19.2617 19.2617 19.3323 19.3323 20.0713 20.0713 20.3785 20.3785 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 0.9973 0.9973 0.0000 0.0000 0.0000 0.0000 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 ( 6210 PWs) bands (ev): -73.9918 -73.9918 -73.9900 -73.9900 -39.6499 -39.6499 -39.6465 -39.6465 -38.4734 -38.4734 -38.2944 -38.2944 -38.0206 -38.0206 -38.0163 -38.0163 -37.9121 -37.9121 -37.9041 -37.9041 -37.9018 -37.9018 -37.8951 -37.8951 -16.0031 -16.0031 -15.5006 -15.5006 -15.1890 -15.1890 -15.0459 -15.0459 -14.8269 -14.8269 -14.6184 -14.6184 -14.4762 -14.4762 -14.2799 -14.2799 -14.1268 -14.1268 -13.9582 -13.9582 -13.8452 -13.8452 -13.6219 -13.6219 13.8099 13.8099 14.0502 14.0502 14.6993 14.6993 15.0967 15.0967 15.5088 15.5088 15.6060 15.6060 15.8443 15.8443 15.9202 15.9202 15.9725 15.9725 16.3257 16.3257 16.4503 16.4503 16.4747 16.4747 16.9062 16.9062 17.0029 17.0029 17.0371 17.0371 17.2890 17.2890 17.3156 17.3156 17.6183 17.6183 18.0365 18.0365 18.4261 18.4261 18.4979 18.4979 18.9494 18.9494 19.1807 19.1807 19.9215 19.9215 20.0637 20.0637 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 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 ( 6234 PWs) bands (ev): -73.9926 -73.9926 -73.9902 -73.9902 -39.6514 -39.6514 -39.6453 -39.6453 -38.5369 -38.5369 -38.2269 -38.2269 -38.0177 -38.0177 -38.0157 -38.0157 -37.9153 -37.9153 -37.9055 -37.9055 -37.9019 -37.9019 -37.8951 -37.8951 -16.2122 -16.2122 -15.4467 -15.4467 -15.2150 -15.2150 -15.0272 -15.0272 -14.8204 -14.8204 -14.6079 -14.6079 -14.4327 -14.4327 -14.3730 -14.3730 -14.1504 -14.1504 -13.8415 -13.8415 -13.7982 -13.7982 -13.5257 -13.5257 13.3223 13.3223 14.0045 14.0045 14.3665 14.3665 15.1658 15.1658 15.3613 15.3613 15.4197 15.4197 15.8103 15.8103 15.9511 15.9511 15.9825 15.9825 16.0743 16.0743 16.5093 16.5093 16.5414 16.5414 16.8007 16.8007 17.0632 17.0632 17.1711 17.1711 17.3139 17.3139 17.4190 17.4190 17.4887 17.4887 18.1878 18.1878 18.6782 18.6782 18.7174 18.7174 18.9714 18.9714 19.3809 19.3809 19.6640 19.6640 20.5313 20.5313 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 0.9890 0.9890 0.3498 0.3498 0.0000 0.0000 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 ( 6217 PWs) bands (ev): -73.9924 -73.9924 -73.9897 -73.9897 -39.6518 -39.6518 -39.6445 -39.6445 -38.5597 -38.5597 -38.2027 -38.2027 -38.0173 -38.0173 -38.0146 -38.0146 -37.9155 -37.9155 -37.9074 -37.9074 -37.9007 -37.9007 -37.8954 -37.8954 -16.2723 -16.2723 -15.4444 -15.4444 -15.2870 -15.2870 -15.0530 -15.0530 -14.7776 -14.7776 -14.6527 -14.6527 -14.4674 -14.4674 -14.2414 -14.2414 -14.0899 -14.0899 -13.8337 -13.8337 -13.7930 -13.7930 -13.5182 -13.5182 12.9710 12.9710 14.1292 14.1292 14.3935 14.3935 15.2008 15.2008 15.2418 15.2418 15.3327 15.3327 15.7610 15.7610 15.9746 15.9746 16.0446 16.0446 16.1031 16.1031 16.4356 16.4356 16.6642 16.6642 16.6990 16.6990 16.8838 16.8838 17.0912 17.0912 17.3368 17.3368 17.3738 17.3738 17.4268 17.4268 18.4134 18.4134 18.4664 18.4664 18.7752 18.7752 19.2184 19.2184 19.2388 19.2388 20.0489 20.0489 20.5585 20.5585 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 0.9996 0.9996 0.9807 0.9807 0.0000 0.0000 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 ( 6201 PWs) bands (ev): -73.9919 -73.9919 -73.9896 -73.9896 -39.6513 -39.6513 -39.6449 -39.6449 -38.5364 -38.5364 -38.2273 -38.2273 -38.0203 -38.0203 -38.0169 -38.0169 -37.9128 -37.9128 -37.9060 -37.9060 -37.8997 -37.8997 -37.8952 -37.8952 -16.1777 -16.1777 -15.5045 -15.5045 -15.2784 -15.2784 -15.0009 -15.0009 -14.7557 -14.7557 -14.6734 -14.6734 -14.4678 -14.4678 -14.2393 -14.2393 -14.1191 -14.1191 -13.8825 -13.8825 -13.7608 -13.7608 -13.5910 -13.5910 13.0492 13.0492 14.3126 14.3126 14.6810 14.6810 14.9898 14.9898 15.3977 15.3977 15.5252 15.5252 15.7542 15.7542 16.0001 16.0001 16.0881 16.0881 16.1483 16.1483 16.1687 16.1687 16.3350 16.3350 16.7852 16.7852 16.9492 16.9492 17.1228 17.1228 17.2690 17.2690 17.4000 17.4000 17.8289 17.8289 18.0548 18.0548 18.4644 18.4644 18.7801 18.7801 19.2617 19.2617 19.3323 19.3323 20.0714 20.0714 20.3785 20.3785 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 0.9973 0.9973 0.0000 0.0000 0.0000 0.0000 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 ( 6215 PWs) bands (ev): -73.9917 -73.9917 -73.9902 -73.9902 -39.6500 -39.6500 -39.6464 -39.6464 -38.4727 -38.4727 -38.2939 -38.2939 -38.0232 -38.0232 -38.0201 -38.0201 -37.9092 -37.9092 -37.9034 -37.9034 -37.8999 -37.8999 -37.8954 -37.8954 -15.9867 -15.9867 -15.5904 -15.5904 -15.1738 -15.1738 -14.9503 -14.9503 -14.7520 -14.7520 -14.6229 -14.6229 -14.4566 -14.4566 -14.3698 -14.3698 -14.2266 -14.2266 -14.0189 -14.0189 -13.7353 -13.7353 -13.6085 -13.6085 13.5338 13.5338 14.3239 14.3239 14.8387 14.8387 15.0366 15.0366 15.5471 15.5471 15.6443 15.6443 15.8536 15.8536 15.8918 15.8918 15.9967 15.9967 16.0076 16.0076 16.3067 16.3067 16.4040 16.4040 16.7389 16.7389 17.1708 17.1708 17.1873 17.1873 17.2646 17.2646 17.3498 17.3498 17.9542 17.9542 18.0749 18.0749 18.4788 18.4788 18.8035 18.8035 19.1109 19.1109 19.4472 19.4472 19.5269 19.5269 20.1009 20.1009 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 0.0000 0.0000 0.0000 0.0000 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 ( 6198 PWs) bands (ev): -73.9906 -73.9906 -73.9906 -73.9906 -39.6485 -39.6485 -39.6478 -39.6478 -38.3865 -38.3865 -38.3826 -38.3826 -38.0232 -38.0232 -38.0186 -38.0186 -37.9095 -37.9095 -37.9035 -37.9035 -37.8999 -37.8999 -37.8952 -37.8952 -15.7886 -15.7886 -15.6902 -15.6902 -15.0986 -15.0986 -15.0884 -15.0884 -14.7127 -14.7127 -14.5332 -14.5332 -14.5203 -14.5203 -14.4486 -14.4486 -14.1415 -14.1415 -14.0496 -14.0496 -13.7694 -13.7694 -13.6711 -13.6711 14.0833 14.0833 14.0896 14.0896 14.9245 14.9245 14.9317 14.9317 15.6646 15.6646 15.7122 15.7122 15.8817 15.8817 15.8828 15.8828 16.2193 16.2193 16.2225 16.2225 16.3467 16.3467 16.3701 16.3701 16.8320 16.8320 16.8413 16.8413 17.2247 17.2247 17.2504 17.2504 17.3782 17.3782 17.3807 17.3807 18.3271 18.3271 18.3577 18.3577 18.9112 18.9112 18.9203 18.9203 19.3665 19.3665 19.3987 19.3987 20.0875 20.0875 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 0.9994 0.9994 0.9993 0.9993 0.0000 0.0000 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 ( 6210 PWs) bands (ev): -73.9918 -73.9918 -73.9900 -73.9900 -39.6499 -39.6499 -39.6465 -39.6465 -38.4734 -38.4734 -38.2943 -38.2943 -38.0206 -38.0206 -38.0163 -38.0163 -37.9121 -37.9121 -37.9041 -37.9041 -37.9018 -37.9018 -37.8951 -37.8951 -16.0031 -16.0031 -15.5006 -15.5006 -15.1890 -15.1890 -15.0459 -15.0459 -14.8269 -14.8269 -14.6184 -14.6184 -14.4761 -14.4761 -14.2799 -14.2799 -14.1268 -14.1268 -13.9582 -13.9582 -13.8452 -13.8452 -13.6219 -13.6219 13.8099 13.8099 14.0502 14.0502 14.6993 14.6993 15.0967 15.0967 15.5088 15.5088 15.6060 15.6060 15.8443 15.8443 15.9202 15.9202 15.9725 15.9725 16.3257 16.3257 16.4503 16.4503 16.4747 16.4747 16.9062 16.9062 17.0029 17.0029 17.0371 17.0371 17.2890 17.2890 17.3156 17.3156 17.6183 17.6183 18.0365 18.0365 18.4261 18.4261 18.4980 18.4980 18.9494 18.9494 19.1807 19.1807 19.9214 19.9214 20.0637 20.0637 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 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 ( 6253 PWs) bands (ev): -73.9922 -73.9922 -73.9911 -73.9911 -39.6503 -39.6503 -39.6466 -39.6466 -38.4734 -38.4734 -38.2943 -38.2943 -38.0206 -38.0206 -38.0165 -38.0165 -37.9113 -37.9113 -37.9045 -37.9045 -37.9025 -37.9025 -37.8953 -37.8953 -16.0061 -16.0061 -15.4858 -15.4858 -15.1912 -15.1912 -15.0521 -15.0521 -14.8144 -14.8144 -14.7131 -14.7131 -14.3889 -14.3889 -14.2349 -14.2349 -14.1310 -14.1310 -13.9641 -13.9641 -13.9182 -13.9182 -13.5921 -13.5921 13.7843 13.7843 14.0854 14.0854 14.6963 14.6963 15.0909 15.0909 15.4919 15.4919 15.5396 15.5396 15.9186 15.9186 15.9677 15.9677 16.0448 16.0448 16.2425 16.2425 16.2872 16.2872 16.5589 16.5589 16.8856 16.8856 17.1256 17.1256 17.1615 17.1615 17.1771 17.1771 17.4082 17.4082 17.5109 17.5109 17.9035 17.9035 18.5861 18.5861 18.5989 18.5989 18.7731 18.7731 18.9089 18.9089 19.9340 19.9340 20.3354 20.3354 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 0.9950 0.9950 0.0951 0.0951 0.0000 0.0000 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 ( 6210 PWs) bands (ev): -73.9918 -73.9918 -73.9900 -73.9900 -39.6499 -39.6499 -39.6465 -39.6465 -38.4734 -38.4734 -38.2943 -38.2943 -38.0206 -38.0206 -38.0163 -38.0163 -37.9121 -37.9121 -37.9041 -37.9041 -37.9018 -37.9018 -37.8951 -37.8951 -16.0031 -16.0031 -15.5006 -15.5006 -15.1890 -15.1890 -15.0459 -15.0459 -14.8269 -14.8269 -14.6184 -14.6184 -14.4762 -14.4762 -14.2799 -14.2799 -14.1268 -14.1268 -13.9582 -13.9582 -13.8452 -13.8452 -13.6219 -13.6219 13.8099 13.8099 14.0502 14.0502 14.6993 14.6993 15.0967 15.0967 15.5088 15.5088 15.6060 15.6060 15.8443 15.8443 15.9202 15.9202 15.9725 15.9725 16.3257 16.3257 16.4503 16.4503 16.4747 16.4747 16.9062 16.9062 17.0029 17.0029 17.0371 17.0371 17.2890 17.2890 17.3156 17.3156 17.6183 17.6183 18.0365 18.0365 18.4261 18.4261 18.4980 18.4980 18.9494 18.9494 19.1807 19.1807 19.9214 19.9214 20.0637 20.0637 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 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 17.4802 ev ! total energy = -1023.30573186 Ry Harris-Foulkes estimate = -1023.30573187 Ry estimated scf accuracy < 3.4E-09 Ry The total energy is the sum of the following terms: one-electron contribution = -410.04874959 Ry hartree contribution = 248.61113142 Ry xc contribution = -116.23803599 Ry ewald contribution = -745.62958524 Ry smearing contrib. (-TS) = -0.00049247 Ry convergence has been achieved in 24 iterations Writing output data file Ti2Co.save init_run : 2.76s CPU 3.07s WALL ( 1 calls) electrons : 220.38s CPU 228.57s WALL ( 1 calls) Called by init_run: wfcinit : 2.59s CPU 2.78s WALL ( 1 calls) potinit : 0.02s CPU 0.02s WALL ( 1 calls) Called by electrons: c_bands : 196.06s CPU 203.42s WALL ( 24 calls) sum_band : 24.09s CPU 24.47s WALL ( 24 calls) v_of_rho : 0.10s CPU 0.10s WALL ( 25 calls) v_h : 0.02s CPU 0.01s WALL ( 25 calls) v_xc : 0.09s CPU 0.09s WALL ( 25 calls) mix_rho : 0.08s CPU 0.08s WALL ( 24 calls) Called by c_bands: init_us_2 : 0.25s CPU 0.45s WALL ( 1568 calls) cegterg : 188.49s CPU 193.27s WALL ( 768 calls) Called by sum_band: Called by *egterg: h_psi : 131.43s CPU 133.16s WALL ( 2828 calls) g_psi : 0.21s CPU 0.24s WALL ( 2028 calls) cdiaghg : 40.33s CPU 40.90s WALL ( 2796 calls) cegterg:over : 7.13s CPU 7.23s WALL ( 2028 calls) cegterg:upda : 5.04s CPU 5.06s WALL ( 2028 calls) cegterg:last : 2.45s CPU 2.51s WALL ( 800 calls) cdiaghg:chol : 2.48s CPU 2.44s WALL ( 2796 calls) cdiaghg:inve : 1.76s CPU 1.76s WALL ( 2796 calls) cdiaghg:para : 3.08s CPU 3.18s WALL ( 5592 calls) Called by h_psi: h_psi:vloc : 113.07s CPU 114.62s WALL ( 2828 calls) h_psi:vnl : 18.00s CPU 18.09s WALL ( 2828 calls) add_vuspsi : 9.90s CPU 9.93s WALL ( 2828 calls) General routines calbec : 8.08s CPU 8.15s WALL ( 2828 calls) fft : 0.11s CPU 0.11s WALL ( 421 calls) fftw : 129.02s CPU 130.99s WALL ( 895076 calls) Parallel routines fft_scatter : 40.03s CPU 41.11s WALL ( 895497 calls) PWSCF : 3m46.59s CPU 3m58.96s WALL This run was terminated on: 17:24:34 5Jan2017 =------------------------------------------------------------------------------= JOB DONE. =------------------------------------------------------------------------------=