Program PWSCF v.5.3.0 (svn rev. 11974) starts on 5Jan2017 at 17: 6:58 This program is part of the open-source Quantum ESPRESSO suite for quantum simulation of materials; please cite "P. Giannozzi et al., J. Phys.:Condens. Matter 21 395502 (2009); URL http://www.quantum-espresso.org", in publications or presentations arising from this work. More details at http://www.quantum-espresso.org/quote Parallel version (MPI), running on 36 processors R & G space division: proc/nbgrp/npool/nimage = 36 Waiting for input... Reading input from standard input Current dimensions of program PWSCF are: Max number of different atomic species (ntypx) = 10 Max number of k-points (npk) = 40000 Max angular momentum in pseudopotentials (lmaxx) = 3 file Nb.rel-pbe-spn-rrkjus_psl.1.0.0.UPF: wavefunction(s) 4S 4P 4P renormalized Subspace diagonalization in iterative solution of the eigenvalue problem: one sub-group per k-point group (pool) will be used scalapack distributed-memory algorithm (size of sub-group: 4* 4 procs) Parallelization info -------------------- sticks: dense smooth PW G-vecs: dense smooth PW Min 50 50 13 2792 2792 401 Max 51 51 14 2799 2799 410 Sum 1801 1801 499 100631 100631 14715 bravais-lattice index = 14 lattice parameter (alat) = 9.0593 a.u. unit-cell volume = 1042.2812 (a.u.)^3 number of atoms/cell = 12 number of atomic types = 3 number of electrons = 162.00 number of Kohn-Sham states= 194 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)= 9.059346 celldm(2)= 1.000000 celldm(3)= 1.618690 celldm(4)= 0.000000 celldm(5)= 0.000000 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) = ( 0.000000 0.000000 1.618690 ) reciprocal axes: (cart. coord. in units 2 pi/alat) b(1) = ( 1.000000 0.577350 -0.000000 ) b(2) = ( 0.000000 1.154701 -0.000000 ) b(3) = ( 0.000000 0.000000 0.617784 ) PseudoPot. # 1 for Nb read from file: /users/gautes/Pseudo/Nb.rel-pbe-spn-rrkjus_psl.1.0.0.UPF MD5 check sum: c1e153ab096482f446ae869583c6ae55 Pseudo is Ultrasoft + core correction, Zval = 13.0 Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9656 Using radial grid of 1227 points, 10 beta functions with: l(1) = 0 l(2) = 0 l(3) = 1 l(4) = 1 l(5) = 1 l(6) = 1 l(7) = 2 l(8) = 2 l(9) = 2 l(10) = 2 Q(r) pseudized with 0 coefficients PseudoPot. # 2 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. # 3 for Si read from file: /users/gautes/Pseudo/Si.rel-pbe-n-rrkjus_psl.1.0.0.UPF MD5 check sum: b835890840a210e39275f4497a2439d5 Pseudo is Ultrasoft + core correction, Zval = 4.0 Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9656 Using radial grid of 1141 points, 10 beta functions with: l(1) = 0 l(2) = 0 l(3) = 1 l(4) = 1 l(5) = 1 l(6) = 1 l(7) = 2 l(8) = 2 l(9) = 2 l(10) = 2 Q(r) pseudized with 0 coefficients atomic species valence mass pseudopotential Nb 13.00 92.90640 Nb( 1.00) Co 17.00 58.93320 Co( 1.00) Si 4.00 28.08550 Si( 1.00) 24 Sym. Ops., with inversion, found (12 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 [0,0,1] cryst. s( 2) = ( -1 0 0 ) f =( 0.0000000 ) ( 0 -1 0 ) ( 0.0000000 ) ( 0 0 1 ) ( -0.5000000 ) cart. s( 2) = ( -1.0000000 0.0000000 0.0000000 ) f =( -0.0000000 ) ( 0.0000000 -1.0000000 0.0000000 ) ( -0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) ( -0.8093450 ) isym = 3 180 deg rotation - cart. axis [0,1,0] cryst. s( 3) = ( -1 0 0 ) f =( 0.0000000 ) ( 1 1 0 ) ( 0.0000000 ) ( 0 0 -1 ) ( -0.5000000 ) cart. s( 3) = ( -1.0000000 0.0000000 -0.0000000 ) f =( -0.0000000 ) ( 0.0000000 1.0000000 -0.0000000 ) ( -0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) ( -0.8093450 ) isym = 4 180 deg rotation - cart. axis [1,0,0] cryst. s( 4) = ( 1 0 0 ) ( -1 -1 0 ) ( 0 0 -1 ) cart. s( 4) = ( 1.0000000 -0.0000000 -0.0000000 ) ( 0.0000000 -1.0000000 0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) isym = 5 60 deg rotation - cryst. axis [0,0,1] cryst. s( 5) = ( 1 1 0 ) f =( 0.0000000 ) ( -1 0 0 ) ( 0.0000000 ) ( 0 0 1 ) ( -0.5000000 ) cart. s( 5) = ( 0.5000000 -0.8660254 0.0000000 ) f =( -0.0000000 ) ( 0.8660254 0.5000000 -0.0000000 ) ( -0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) ( -0.8093450 ) isym = 6 60 deg rotation - cryst. axis [0,0,-1] cryst. s( 6) = ( 0 -1 0 ) f =( 0.0000000 ) ( 1 1 0 ) ( 0.0000000 ) ( 0 0 1 ) ( -0.5000000 ) cart. s( 6) = ( 0.5000000 0.8660254 -0.0000000 ) f =( -0.0000000 ) ( -0.8660254 0.5000000 0.0000000 ) ( -0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) ( -0.8093450 ) isym = 7 120 deg rotation - cryst. axis [0,0,1] cryst. s( 7) = ( 0 1 0 ) ( -1 -1 0 ) ( 0 0 1 ) cart. s( 7) = ( -0.5000000 -0.8660254 0.0000000 ) ( 0.8660254 -0.5000000 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) isym = 8 120 deg rotation - cryst. axis [0,0,-1] cryst. s( 8) = ( -1 -1 0 ) ( 1 0 0 ) ( 0 0 1 ) cart. s( 8) = ( -0.5000000 0.8660254 0.0000000 ) ( -0.8660254 -0.5000000 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) isym = 9 180 deg rotation - cryst. axis [1,-1,0] cryst. s( 9) = ( 0 -1 0 ) f =( 0.0000000 ) ( -1 0 0 ) ( 0.0000000 ) ( 0 0 -1 ) ( -0.5000000 ) cart. s( 9) = ( 0.5000000 -0.8660254 -0.0000000 ) f =( -0.0000000 ) ( -0.8660254 -0.5000000 0.0000000 ) ( -0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) ( -0.8093450 ) isym = 10 180 deg rotation - cryst. axis [2,1,0] cryst. s(10) = ( 1 1 0 ) f =( 0.0000000 ) ( 0 -1 0 ) ( 0.0000000 ) ( 0 0 -1 ) ( -0.5000000 ) cart. s(10) = ( 0.5000000 0.8660254 -0.0000000 ) f =( -0.0000000 ) ( 0.8660254 -0.5000000 -0.0000000 ) ( -0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) ( -0.8093450 ) isym = 11 180 deg rotation - cryst. axis [0,1,0] cryst. s(11) = ( -1 -1 0 ) ( 0 1 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 = 12 180 deg rotation - cryst. axis [1,1,0] cryst. s(12) = ( 0 1 0 ) ( 1 0 0 ) ( 0 0 -1 ) cart. s(12) = ( -0.5000000 0.8660254 -0.0000000 ) ( 0.8660254 0.5000000 -0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) isym = 13 inversion cryst. s(13) = ( -1 0 0 ) ( 0 -1 0 ) ( 0 0 -1 ) cart. s(13) = ( -1.0000000 0.0000000 0.0000000 ) ( 0.0000000 -1.0000000 0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) isym = 14 inv. 180 deg rotation - cart. axis [0,0,1] cryst. s(14) = ( 1 0 0 ) f =( 0.0000000 ) ( 0 1 0 ) ( 0.0000000 ) ( 0 0 -1 ) ( -0.5000000 ) cart. s(14) = ( 1.0000000 0.0000000 -0.0000000 ) f =( -0.0000000 ) ( 0.0000000 1.0000000 -0.0000000 ) ( -0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) ( -0.8093450 ) isym = 15 inv. 180 deg rotation - cart. axis [0,1,0] cryst. s(15) = ( 1 0 0 ) f =( 0.0000000 ) ( -1 -1 0 ) ( 0.0000000 ) ( 0 0 1 ) ( -0.5000000 ) cart. s(15) = ( 1.0000000 -0.0000000 0.0000000 ) f =( -0.0000000 ) ( 0.0000000 -1.0000000 0.0000000 ) ( -0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) ( -0.8093450 ) isym = 16 inv. 180 deg rotation - cart. axis [1,0,0] cryst. s(16) = ( -1 0 0 ) ( 1 1 0 ) ( 0 0 1 ) cart. s(16) = ( -1.0000000 0.0000000 0.0000000 ) ( 0.0000000 1.0000000 -0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) isym = 17 inv. 60 deg rotation - cryst. axis [0,0,1] cryst. s(17) = ( -1 -1 0 ) f =( 0.0000000 ) ( 1 0 0 ) ( 0.0000000 ) ( 0 0 -1 ) ( -0.5000000 ) cart. s(17) = ( -0.5000000 0.8660254 -0.0000000 ) f =( -0.0000000 ) ( -0.8660254 -0.5000000 0.0000000 ) ( -0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) ( -0.8093450 ) isym = 18 inv. 60 deg rotation - cryst. axis [0,0,-1] cryst. s(18) = ( 0 1 0 ) f =( 0.0000000 ) ( -1 -1 0 ) ( 0.0000000 ) ( 0 0 -1 ) ( -0.5000000 ) cart. s(18) = ( -0.5000000 -0.8660254 0.0000000 ) f =( -0.0000000 ) ( 0.8660254 -0.5000000 -0.0000000 ) ( -0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) ( -0.8093450 ) isym = 19 inv. 120 deg rotation - cryst. axis [0,0,1] cryst. s(19) = ( 0 -1 0 ) ( 1 1 0 ) ( 0 0 -1 ) cart. s(19) = ( 0.5000000 0.8660254 -0.0000000 ) ( -0.8660254 0.5000000 -0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) isym = 20 inv. 120 deg rotation - cryst. axis [0,0,-1] cryst. s(20) = ( 1 1 0 ) ( -1 0 0 ) ( 0 0 -1 ) cart. s(20) = ( 0.5000000 -0.8660254 -0.0000000 ) ( 0.8660254 0.5000000 -0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) isym = 21 inv. 180 deg rotation - cryst. axis [1,-1,0] cryst. s(21) = ( 0 1 0 ) f =( 0.0000000 ) ( 1 0 0 ) ( 0.0000000 ) ( 0 0 1 ) ( -0.5000000 ) cart. s(21) = ( -0.5000000 0.8660254 0.0000000 ) f =( -0.0000000 ) ( 0.8660254 0.5000000 -0.0000000 ) ( -0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) ( -0.8093450 ) isym = 22 inv. 180 deg rotation - cryst. axis [2,1,0] cryst. s(22) = ( -1 -1 0 ) f =( 0.0000000 ) ( 0 1 0 ) ( 0.0000000 ) ( 0 0 1 ) ( -0.5000000 ) cart. s(22) = ( -0.5000000 -0.8660254 0.0000000 ) f =( -0.0000000 ) ( -0.8660254 0.5000000 0.0000000 ) ( -0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) ( -0.8093450 ) isym = 23 inv. 180 deg rotation - cryst. axis [0,1,0] cryst. s(23) = ( 1 1 0 ) ( 0 -1 0 ) ( 0 0 1 ) cart. s(23) = ( 0.5000000 0.8660254 -0.0000000 ) ( 0.8660254 -0.5000000 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) isym = 24 inv. 180 deg rotation - cryst. axis [1,1,0] cryst. s(24) = ( 0 -1 0 ) ( -1 0 0 ) ( 0 0 1 ) cart. s(24) = ( 0.5000000 -0.8660254 0.0000000 ) ( -0.8660254 -0.5000000 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) double point group D_6h(6/mmm) there are 18 classes and 6 irreducible representations the character table: E -E 2C6 -2C6 2C3 -2C3 C2 3C2' 3C2'' i -i 2S3 -C2 -3C2' -3C2' G_7+ 2.00 -2.00 1.73 -1.73 1.00 -1.00 0.00 0.00 0.00 2.00 -2.00 1.73 G_8+ 2.00 -2.00 -1.73 1.73 1.00 -1.00 0.00 0.00 0.00 2.00 -2.00 -1.73 G_9+ 2.00 -2.00 0.00 0.00 -2.00 2.00 0.00 0.00 0.00 2.00 -2.00 0.00 G_7- 2.00 -2.00 1.73 -1.73 1.00 -1.00 0.00 0.00 0.00 -2.00 2.00 -1.73 G_8- 2.00 -2.00 -1.73 1.73 1.00 -1.00 0.00 0.00 0.00 -2.00 2.00 1.73 G_9- 2.00 -2.00 0.00 0.00 -2.00 2.00 0.00 0.00 0.00 -2.00 2.00 0.00 -2S3 2S6 -2S6 s_h 3s_v 3s_d -s_h -3s_v -3s_d G_7+ -1.73 1.00 -1.00 0.00 0.00 0.00 G_8+ 1.73 1.00 -1.00 0.00 0.00 0.00 G_9+ 0.00 -2.00 2.00 0.00 0.00 0.00 G_7- 1.73 -1.00 1.00 0.00 0.00 0.00 G_8- -1.73 -1.00 1.00 0.00 0.00 0.00 G_9- 0.00 2.00 -2.00 0.00 0.00 0.00 the symmetry operations in each class and the name of the first element: E 1 identity -E -1 identity E 2C6 5 6 60 deg rotation - cryst. axis [0,0,1] -2C6 -5 -6 60 deg rotation - cryst. axis [0,0,1] E 2C3 7 8 120 deg rotation - cryst. axis [0,0,1] -2C3 -7 -8 120 deg rotation - cryst. axis [0,0,1] E C2 -C2 2 -2 180 deg rotation - cart. axis [0,0,1] 3C2'-3C2' 4 -4 12 -11 11 -12 180 deg rotation - cart. axis [1,0,0] 3C2''-3C2' 3 -3 9 10 -10 -9 180 deg rotation - cart. axis [0,1,0] i 13 inversion -i -13 inversion E 2S3 17 18 inv. 60 deg rotation - cryst. axis [0,0,1] -2S3 -17 -18 inv. 60 deg rotation - cryst. axis [0,0,1] E 2S6 19 20 inv. 120 deg rotation - cryst. axis [0,0,1] -2S6 -19 -20 inv. 120 deg rotation - cryst. axis [0,0,1] E s_h -s_h 14 -14 inv. 180 deg rotation - cart. axis [0,0,1] 3s_v-3s_v 16 -16 24 -23 23 -24 inv. 180 deg rotation - cart. axis [1,0,0] 3s_d-3s_d 15 -15 21 22 -22 -21 inv. 180 deg rotation - cart. axis [0,1,0] Cartesian axes number of k points= 14 Fermi-Dirac smearing, width (Ry)= 0.0010 cart. coord. in units 2pi/alat k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0092593 k( 2) = ( 0.0000000 0.0000000 0.2059278), wk = 0.0185185 k( 3) = ( 0.0000000 0.1924501 -0.0000000), wk = 0.0555556 k( 4) = ( 0.0000000 0.1924501 0.2059278), wk = 0.1111111 k( 5) = ( 0.0000000 0.3849002 -0.0000000), wk = 0.0555556 k( 6) = ( 0.0000000 0.3849002 0.2059278), wk = 0.1111111 k( 7) = ( 0.0000000 -0.5773503 0.0000000), wk = 0.0277778 k( 8) = ( 0.0000000 -0.5773503 0.2059278), wk = 0.0555556 k( 9) = ( 0.1666667 0.2886751 -0.0000000), wk = 0.0555556 k( 10) = ( 0.1666667 0.2886751 0.2059278), wk = 0.1111111 k( 11) = ( 0.1666667 0.4811252 -0.0000000), wk = 0.1111111 k( 12) = ( 0.1666667 0.4811252 0.2059278), wk = 0.2222222 k( 13) = ( 0.3333333 0.5773503 -0.0000000), wk = 0.0185185 k( 14) = ( 0.3333333 0.5773503 0.2059278), wk = 0.0370370 cryst. coord. k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0092593 k( 2) = ( 0.0000000 0.0000000 0.3333333), wk = 0.0185185 k( 3) = ( 0.0000000 0.1666667 0.0000000), wk = 0.0555556 k( 4) = ( 0.0000000 0.1666667 0.3333333), wk = 0.1111111 k( 5) = ( 0.0000000 0.3333333 0.0000000), wk = 0.0555556 k( 6) = ( 0.0000000 0.3333333 0.3333333), wk = 0.1111111 k( 7) = ( 0.0000000 -0.5000000 0.0000000), wk = 0.0277778 k( 8) = ( 0.0000000 -0.5000000 0.3333333), wk = 0.0555556 k( 9) = ( 0.1666667 0.1666667 0.0000000), wk = 0.0555556 k( 10) = ( 0.1666667 0.1666667 0.3333333), wk = 0.1111111 k( 11) = ( 0.1666667 0.3333333 -0.0000000), wk = 0.1111111 k( 12) = ( 0.1666667 0.3333333 0.3333333), wk = 0.2222222 k( 13) = ( 0.3333333 0.3333333 0.0000000), wk = 0.0185185 k( 14) = ( 0.3333333 0.3333333 0.3333333), wk = 0.0370370 Dense grid: 100631 G-vectors FFT dimensions: ( 54, 54, 90) Largest allocated arrays est. size (Mb) dimensions Kohn-Sham Wavefunctions 2.16 Mb ( 728, 194) NL pseudopotentials 2.27 Mb ( 364, 408) Each V/rho on FFT grid 0.13 Mb ( 8748) Each G-vector array 0.02 Mb ( 2796) G-vector shells 0.01 Mb ( 1254) Largest temporary arrays est. size (Mb) dimensions Auxiliary wavefunctions 8.62 Mb ( 728, 776) Each subspace H/S matrix 0.57 Mb ( 194, 194) Each matrix 2.42 Mb ( 408, 2, 194) Arrays for rho mixing 1.07 Mb ( 8748, 8) Initial potential from superposition of free atoms starting charge 161.99185, renormalised to 162.00000 Starting wfc are 240 randomized atomic wfcs total cpu time spent up to now is 8.2 secs per-process dynamical memory: 80.1 Mb Self-consistent Calculation iteration # 1 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.00E-02, avg # of iterations = 2.4 total cpu time spent up to now is 27.2 secs total energy = -2179.84849615 Ry Harris-Foulkes estimate = -2182.51352800 Ry estimated scf accuracy < 3.33328285 Ry iteration # 2 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.06E-03, avg # of iterations = 3.0 total cpu time spent up to now is 47.8 secs total energy = -2177.53199918 Ry Harris-Foulkes estimate = -2186.82242981 Ry estimated scf accuracy < 37.05831391 Ry iteration # 3 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.06E-03, avg # of iterations = 3.6 total cpu time spent up to now is 69.4 secs total energy = -2180.62307678 Ry Harris-Foulkes estimate = -2182.21436811 Ry estimated scf accuracy < 8.67029765 Ry iteration # 4 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.06E-03, avg # of iterations = 2.9 total cpu time spent up to now is 84.1 secs total energy = -2181.57950980 Ry Harris-Foulkes estimate = -2181.72146433 Ry estimated scf accuracy < 1.07828413 Ry iteration # 5 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 6.66E-04, avg # of iterations = 1.1 total cpu time spent up to now is 96.3 secs total energy = -2181.62206960 Ry Harris-Foulkes estimate = -2181.63357214 Ry estimated scf accuracy < 0.07198875 Ry iteration # 6 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 4.44E-05, avg # of iterations = 3.1 total cpu time spent up to now is 111.5 secs total energy = -2181.63095640 Ry Harris-Foulkes estimate = -2181.63122253 Ry estimated scf accuracy < 0.00105750 Ry iteration # 7 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 6.53E-07, avg # of iterations = 4.2 total cpu time spent up to now is 130.0 secs total energy = -2181.63113748 Ry Harris-Foulkes estimate = -2181.63116659 Ry estimated scf accuracy < 0.00007501 Ry iteration # 8 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 4.63E-08, avg # of iterations = 2.7 total cpu time spent up to now is 146.0 secs total energy = -2181.63114230 Ry Harris-Foulkes estimate = -2181.63116104 Ry estimated scf accuracy < 0.00012566 Ry iteration # 9 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 4.63E-08, avg # of iterations = 1.7 total cpu time spent up to now is 158.9 secs total energy = -2181.63114983 Ry Harris-Foulkes estimate = -2181.63115059 Ry estimated scf accuracy < 0.00000313 Ry iteration # 10 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.93E-09, avg # of iterations = 3.8 total cpu time spent up to now is 177.0 secs total energy = -2181.63115053 Ry Harris-Foulkes estimate = -2181.63115056 Ry estimated scf accuracy < 0.00000008 Ry iteration # 11 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 5.07E-11, avg # of iterations = 2.5 total cpu time spent up to now is 192.9 secs total energy = -2181.63115054 Ry Harris-Foulkes estimate = -2181.63115055 Ry estimated scf accuracy < 0.00000004 Ry iteration # 12 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.52E-11, avg # of iterations = 1.0 total cpu time spent up to now is 205.0 secs End of self-consistent calculation k = 0.0000 0.0000 0.0000 ( 12551 PWs) bands (ev): -73.2110 -73.2110 -73.2097 -73.2097 -73.1578 -73.1578 -73.1578 -73.1578 -73.1575 -73.1575 -73.1575 -73.1575 -38.9142 -38.9142 -38.9142 -38.9142 -38.8967 -38.8967 -38.8967 -38.8967 -38.7856 -38.7856 -38.7839 -38.7839 -37.2784 -37.2784 -37.2784 -37.2784 -37.2375 -37.2375 -37.2373 -37.2373 -37.0828 -37.0828 -37.0827 -37.0827 -37.0507 -37.0507 -37.0428 -37.0428 -37.0261 -37.0261 -37.0259 -37.0259 -37.0154 -37.0154 -37.0153 -37.0153 -36.1541 -36.1541 -36.1011 -36.1011 -36.0367 -36.0367 -35.9922 -35.9922 -13.7986 -13.7986 -13.7208 -13.7208 -13.5707 -13.5707 -13.4566 -13.4566 -11.7708 -11.7708 -11.7364 -11.7364 -11.7248 -11.7248 -11.5715 -11.5715 -11.4504 -11.4504 -11.3370 -11.3370 -11.3142 -11.3142 -11.2876 -11.2876 8.4468 8.4468 9.7624 9.7624 12.0626 12.0626 13.5610 13.5610 13.5765 13.5765 14.2465 14.2465 14.5230 14.5230 14.7196 14.7196 14.7487 14.7487 14.8873 14.8873 14.9015 14.9015 14.9575 14.9575 14.9703 14.9703 15.2324 15.2324 15.9104 15.9104 16.0141 16.0141 16.0170 16.0170 16.1317 16.1317 16.1505 16.1505 16.2975 16.2975 16.2999 16.2999 16.5556 16.5556 16.5681 16.5681 16.9255 16.9255 16.9944 16.9944 17.0394 17.0394 17.5651 17.5651 17.7261 17.7261 17.7411 17.7411 17.8245 17.8245 17.8459 17.8459 17.9214 17.9214 17.9774 17.9774 18.0131 18.0131 18.1132 18.1132 18.1667 18.1667 18.2109 18.2109 18.2668 18.2668 18.2970 18.2970 18.3638 18.3638 18.5988 18.5988 18.6585 18.6585 19.4364 19.4364 19.4381 19.4381 19.5455 19.5455 19.6121 19.6121 19.6640 19.6640 19.6677 19.6677 19.7053 19.7053 20.7948 20.7948 21.2209 21.2209 21.4741 21.4741 21.5049 21.5049 21.9406 21.9406 21.9754 21.9754 22.3718 22.3718 22.4310 22.4310 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 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9993 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 0.0000 0.0000 0.0000 0.0000 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 0.2059 ( 12576 PWs) bands (ev): -73.2112 -73.2112 -73.2108 -73.2108 -73.1581 -73.1581 -73.1581 -73.1581 -73.1572 -73.1572 -73.1572 -73.1572 -38.9144 -38.9144 -38.9141 -38.9141 -38.8969 -38.8969 -38.8966 -38.8966 -38.7853 -38.7853 -38.7845 -38.7845 -37.2785 -37.2785 -37.2783 -37.2783 -37.2375 -37.2375 -37.2375 -37.2375 -37.0828 -37.0828 -37.0825 -37.0825 -37.0489 -37.0489 -37.0450 -37.0450 -37.0261 -37.0261 -37.0260 -37.0260 -37.0154 -37.0154 -37.0152 -37.0152 -36.1436 -36.1436 -36.1185 -36.1185 -36.0214 -36.0214 -36.0006 -36.0006 -13.7843 -13.7843 -13.7478 -13.7478 -13.5347 -13.5347 -13.4801 -13.4801 -11.7602 -11.7602 -11.7373 -11.7373 -11.7055 -11.7055 -11.6300 -11.6300 -11.3992 -11.3992 -11.3380 -11.3380 -11.3237 -11.3237 -11.2991 -11.2991 8.6934 8.6934 9.3125 9.3125 12.6362 12.6362 13.5226 13.5226 13.7545 13.7545 13.7705 13.7705 14.2586 14.2586 14.2784 14.2784 14.5041 14.5041 14.5838 14.5838 15.2467 15.2467 15.5333 15.5333 15.5486 15.5486 15.5503 15.5503 15.9164 15.9164 15.9179 15.9179 16.0533 16.0533 16.0538 16.0538 16.0672 16.0672 16.0907 16.0907 16.0911 16.0911 16.5302 16.5302 16.7834 16.7834 16.7902 16.7902 17.2652 17.2652 17.2696 17.2696 17.6216 17.6216 17.6762 17.6762 17.8010 17.8010 17.8608 17.8608 17.9214 17.9214 17.9489 17.9489 17.9605 17.9605 17.9983 17.9983 18.1237 18.1237 18.1283 18.1283 18.1808 18.1808 18.2325 18.2325 18.2621 18.2621 18.3180 18.3180 18.5062 18.5062 18.5572 18.5572 19.2384 19.2384 19.4280 19.4280 19.4337 19.4337 19.4976 19.4976 19.5501 19.5501 19.5926 19.5926 19.6483 19.6483 19.6815 19.6815 21.5058 21.5058 21.5254 21.5254 21.6041 21.6041 21.6120 21.6120 21.9321 21.9321 22.7473 22.7473 23.3602 23.3602 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 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 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 0.1925-0.0000 ( 12591 PWs) bands (ev): -73.2080 -73.2080 -73.2074 -73.2074 -73.1615 -73.1615 -73.1611 -73.1611 -73.1579 -73.1579 -73.1577 -73.1577 -38.9094 -38.9094 -38.9093 -38.9093 -38.8925 -38.8925 -38.8924 -38.8924 -38.7917 -38.7917 -38.7905 -38.7905 -37.2705 -37.2705 -37.2703 -37.2703 -37.2308 -37.2308 -37.2305 -37.2305 -37.0820 -37.0820 -37.0817 -37.0817 -37.0542 -37.0542 -37.0484 -37.0484 -37.0381 -37.0381 -37.0373 -37.0373 -37.0198 -37.0198 -37.0195 -37.0195 -36.1460 -36.1460 -36.0952 -36.0952 -36.0427 -36.0427 -35.9991 -35.9991 -13.7868 -13.7868 -13.7094 -13.7094 -13.5860 -13.5860 -13.4768 -13.4768 -11.7638 -11.7638 -11.7364 -11.7364 -11.7204 -11.7204 -11.5492 -11.5492 -11.4739 -11.4739 -11.3401 -11.3401 -11.3117 -11.3117 -11.2889 -11.2889 8.6508 8.6508 9.8859 9.8859 12.1851 12.1851 13.1579 13.1579 13.7452 13.7452 14.4114 14.4114 14.4994 14.4994 14.5427 14.5427 14.6869 14.6869 14.9949 14.9949 15.0130 15.0130 15.0828 15.0828 15.1515 15.1515 15.6444 15.6444 15.9038 15.9038 16.0113 16.0113 16.0378 16.0378 16.1239 16.1239 16.2325 16.2325 16.2915 16.2915 16.3487 16.3487 16.5344 16.5344 16.5664 16.5664 16.6990 16.6990 16.7202 16.7202 16.8370 16.8370 17.2635 17.2635 17.3476 17.3476 17.4844 17.4844 17.7450 17.7450 17.7990 17.7990 17.9198 17.9198 17.9482 17.9482 17.9842 17.9842 18.1514 18.1514 18.1927 18.1927 18.2209 18.2209 18.3153 18.3153 18.4924 18.4924 18.5054 18.5054 18.5148 18.5148 18.7852 18.7852 19.0098 19.0098 19.2423 19.2423 19.3529 19.3529 19.4835 19.4835 19.5948 19.5948 19.9560 19.9560 20.6456 20.6456 20.7794 20.7794 20.9531 20.9531 21.1463 21.1463 21.4898 21.4898 21.7935 21.7935 21.8983 21.8983 21.9849 21.9849 22.0945 22.0945 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 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.1183 0.1183 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 0.2059 ( 12569 PWs) bands (ev): -73.2082 -73.2082 -73.2078 -73.2078 -73.1608 -73.1608 -73.1606 -73.1606 -73.1575 -73.1575 -73.1574 -73.1574 -38.9093 -38.9093 -38.9092 -38.9092 -38.8923 -38.8923 -38.8923 -38.8923 -38.7915 -38.7915 -38.7908 -38.7908 -37.2703 -37.2703 -37.2702 -37.2702 -37.2306 -37.2306 -37.2304 -37.2304 -37.0819 -37.0819 -37.0817 -37.0817 -37.0528 -37.0528 -37.0498 -37.0498 -37.0380 -37.0380 -37.0376 -37.0376 -37.0196 -37.0196 -37.0195 -37.0195 -36.1362 -36.1362 -36.1124 -36.1124 -36.0272 -36.0272 -36.0071 -36.0071 -13.7730 -13.7730 -13.7371 -13.7371 -13.5504 -13.5504 -13.4986 -13.4986 -11.7604 -11.7604 -11.7417 -11.7417 -11.6906 -11.6906 -11.6131 -11.6131 -11.4166 -11.4166 -11.3541 -11.3541 -11.3131 -11.3131 -11.2948 -11.2948 8.8841 8.8841 9.4673 9.4673 12.7145 12.7145 13.2326 13.2326 13.8851 13.8851 13.9342 13.9342 14.0097 14.0097 14.4177 14.4177 14.6410 14.6410 14.7847 14.7847 15.2647 15.2647 15.3992 15.3992 15.6103 15.6103 15.6840 15.6840 15.8557 15.8557 15.9291 15.9291 16.0284 16.0284 16.0927 16.0927 16.1315 16.1315 16.1522 16.1522 16.2124 16.2124 16.4208 16.4208 16.7962 16.7962 16.8859 16.8859 17.0930 17.0930 17.1173 17.1173 17.3310 17.3310 17.4504 17.4504 17.5085 17.5085 17.5464 17.5464 17.6956 17.6956 17.7793 17.7793 17.9888 17.9888 18.0099 18.0099 18.1659 18.1659 18.1895 18.1895 18.2263 18.2263 18.2858 18.2858 18.3348 18.3348 18.3864 18.3864 18.4319 18.4319 18.6092 18.6092 19.0189 19.0189 19.2484 19.2484 19.3159 19.3159 19.4507 19.4507 19.6081 19.6081 19.8223 19.8223 19.9586 19.9586 20.2324 20.2324 21.2725 21.2725 21.4080 21.4080 21.4461 21.4461 21.5289 21.5289 22.0923 22.0923 22.5247 22.5247 22.7402 22.7402 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 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 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 0.3849-0.0000 ( 12564 PWs) bands (ev): -73.2001 -73.2001 -73.1998 -73.1998 -73.1690 -73.1690 -73.1685 -73.1685 -73.1577 -73.1577 -73.1569 -73.1569 -38.9035 -38.9035 -38.9034 -38.9034 -38.8752 -38.8752 -38.8750 -38.8750 -38.8084 -38.8084 -38.8077 -38.8077 -37.2571 -37.2571 -37.2563 -37.2563 -37.2051 -37.2051 -37.2043 -37.2043 -37.0924 -37.0924 -37.0918 -37.0918 -37.0698 -37.0698 -37.0690 -37.0690 -37.0520 -37.0520 -37.0489 -37.0489 -37.0267 -37.0267 -37.0265 -37.0265 -36.1260 -36.1260 -36.0796 -36.0796 -36.0585 -36.0585 -36.0167 -36.0167 -13.7559 -13.7559 -13.6780 -13.6780 -13.6238 -13.6238 -13.5255 -13.5255 -11.7776 -11.7776 -11.7088 -11.7088 -11.6973 -11.6973 -11.5289 -11.5289 -11.4996 -11.4996 -11.3564 -11.3564 -11.3228 -11.3228 -11.2758 -11.2758 9.1115 9.1115 10.1404 10.1404 12.4823 12.4823 12.7406 12.7406 14.0151 14.0151 14.2167 14.2167 14.3126 14.3126 14.6273 14.6273 14.9890 14.9890 15.2216 15.2216 15.2998 15.2998 15.4087 15.4087 15.5601 15.5601 15.5833 15.5833 15.7345 15.7345 15.9740 15.9740 16.0805 16.0805 16.1048 16.1048 16.2541 16.2541 16.3452 16.3452 16.3702 16.3702 16.4349 16.4349 16.4657 16.4657 16.4995 16.4995 16.7494 16.7494 16.8570 16.8570 16.9288 16.9288 16.9906 16.9906 17.0574 17.0574 17.2135 17.2135 17.2854 17.2854 17.7069 17.7069 17.9011 17.9011 18.0133 18.0133 18.0670 18.0670 18.1689 18.1689 18.2277 18.2277 18.2803 18.2803 18.2947 18.2947 18.4770 18.4770 18.7983 18.7983 18.9032 18.9032 18.9610 18.9610 19.0045 19.0045 19.0905 19.0905 19.6330 19.6330 19.7138 19.7138 20.3006 20.3006 20.3409 20.3409 20.3734 20.3734 20.7063 20.7063 20.8337 20.8337 21.3925 21.3925 21.4683 21.4683 21.7920 21.7920 21.9840 21.9840 22.2771 22.2771 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 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0488 0.0488 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 0.2059 ( 12601 PWs) bands (ev): -73.2002 -73.2002 -73.1998 -73.1998 -73.1693 -73.1693 -73.1692 -73.1692 -73.1580 -73.1580 -73.1575 -73.1575 -38.9036 -38.9036 -38.9035 -38.9035 -38.8752 -38.8752 -38.8752 -38.8752 -38.8082 -38.8082 -38.8078 -38.8078 -37.2570 -37.2570 -37.2566 -37.2566 -37.2050 -37.2050 -37.2046 -37.2046 -37.0923 -37.0923 -37.0921 -37.0921 -37.0696 -37.0696 -37.0693 -37.0693 -37.0513 -37.0513 -37.0497 -37.0497 -37.0267 -37.0267 -37.0267 -37.0267 -36.1178 -36.1178 -36.0976 -36.0976 -36.0416 -36.0416 -36.0236 -36.0236 -13.7435 -13.7435 -13.7098 -13.7098 -13.5868 -13.5868 -13.5430 -13.5430 -11.7696 -11.7696 -11.7417 -11.7417 -11.6513 -11.6513 -11.5822 -11.5822 -11.4483 -11.4483 -11.3863 -11.3863 -11.3053 -11.3053 -11.2829 -11.2829 9.3085 9.3085 9.7978 9.7978 12.9284 12.9284 12.9428 12.9428 13.6805 13.6805 13.9404 13.9404 14.3782 14.3782 14.7750 14.7750 14.8434 14.8434 14.9860 14.9860 15.2138 15.2138 15.2859 15.2859 15.6867 15.6867 15.6977 15.6977 15.9308 15.9308 15.9830 15.9830 16.1224 16.1224 16.1441 16.1441 16.2210 16.2210 16.2562 16.2562 16.3548 16.3548 16.3591 16.3591 16.6221 16.6221 16.7350 16.7350 16.8707 16.8707 16.8920 16.8920 16.9483 16.9483 16.9786 16.9786 17.0175 17.0175 17.0527 17.0527 17.1674 17.1674 17.4977 17.4977 17.9611 17.9611 18.0240 18.0240 18.0852 18.0852 18.1938 18.1938 18.2247 18.2247 18.2469 18.2469 18.4089 18.4089 18.5062 18.5062 18.7104 18.7104 18.8252 18.8252 18.9731 18.9731 19.0292 19.0292 19.1446 19.1446 19.2739 19.2739 19.8226 19.8226 20.0883 20.0883 20.1327 20.1327 20.5632 20.5632 20.8584 20.8584 20.9708 20.9708 21.1790 21.1790 21.5977 21.5977 21.7758 21.7758 22.0261 22.0261 22.0623 22.0623 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 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9704 0.9704 0.0070 0.0070 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 0.0000 ( 12582 PWs) bands (ev): -73.1945 -73.1945 -73.1931 -73.1931 -73.1757 -73.1757 -73.1752 -73.1752 -73.1572 -73.1572 -73.1569 -73.1569 -38.9018 -38.9018 -38.9017 -38.9017 -38.8592 -38.8592 -38.8589 -38.8589 -38.8229 -38.8229 -38.8227 -38.8227 -37.2521 -37.2521 -37.2510 -37.2510 -37.1748 -37.1748 -37.1746 -37.1746 -37.1252 -37.1252 -37.1241 -37.1241 -37.0635 -37.0635 -37.0623 -37.0623 -37.0620 -37.0620 -37.0609 -37.0609 -37.0295 -37.0295 -37.0291 -37.0291 -36.1106 -36.1106 -36.0718 -36.0718 -36.0668 -36.0668 -36.0305 -36.0305 -13.7308 -13.7308 -13.6561 -13.6561 -13.6473 -13.6473 -13.5611 -13.5611 -11.7862 -11.7862 -11.6979 -11.6979 -11.6711 -11.6711 -11.5544 -11.5544 -11.4825 -11.4825 -11.3646 -11.3646 -11.3341 -11.3341 -11.2678 -11.2678 9.3780 9.3780 10.2697 10.2697 12.6006 12.6006 12.6729 12.6729 13.9225 13.9225 14.1204 14.1204 14.6534 14.6534 14.7943 14.7943 15.1396 15.1396 15.1631 15.1631 15.2762 15.2762 15.3487 15.3487 15.3743 15.3743 15.7826 15.7826 15.8043 15.8043 16.0889 16.0889 16.1229 16.1229 16.1481 16.1481 16.1766 16.1766 16.2590 16.2590 16.3775 16.3775 16.5180 16.5180 16.5202 16.5202 16.5387 16.5387 16.5689 16.5689 16.5896 16.5896 16.7402 16.7402 16.8102 16.8102 16.9659 16.9659 17.1853 17.1853 17.2342 17.2342 17.3464 17.3464 17.7748 17.7748 18.0257 18.0257 18.0614 18.0614 18.1625 18.1625 18.1835 18.1835 18.2451 18.2451 18.2986 18.2986 18.4512 18.4512 18.6567 18.6567 18.8387 18.8387 18.9904 18.9904 19.0556 19.0556 19.5107 19.5107 19.6699 19.6699 19.7116 19.7116 19.9278 19.9278 19.9684 19.9684 20.2376 20.2376 20.4569 20.4569 20.8196 20.8196 21.2986 21.2986 21.6484 21.6484 21.7666 21.7666 21.9462 21.9462 22.1199 22.1199 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 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.0026 0.0026 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 0.2059 ( 12608 PWs) bands (ev): -73.1940 -73.1940 -73.1937 -73.1937 -73.1759 -73.1759 -73.1756 -73.1756 -73.1580 -73.1580 -73.1571 -73.1571 -38.9020 -38.9020 -38.9018 -38.9018 -38.8591 -38.8591 -38.8591 -38.8591 -38.8228 -38.8228 -38.8228 -38.8228 -37.2519 -37.2519 -37.2515 -37.2515 -37.1747 -37.1747 -37.1747 -37.1747 -37.1251 -37.1251 -37.1244 -37.1244 -37.0630 -37.0630 -37.0623 -37.0623 -37.0622 -37.0622 -37.0615 -37.0615 -37.0293 -37.0293 -37.0293 -37.0293 -36.1043 -36.1043 -36.0886 -36.0886 -36.0506 -36.0506 -36.0362 -36.0362 -13.7204 -13.7204 -13.6921 -13.6921 -13.6082 -13.6082 -13.5742 -13.5742 -11.7755 -11.7755 -11.7399 -11.7399 -11.6247 -11.6247 -11.5695 -11.5695 -11.4637 -11.4637 -11.4057 -11.4057 -11.3039 -11.3039 -11.2764 -11.2764 9.5478 9.5478 9.9732 9.9732 12.8702 12.8702 13.1427 13.1427 13.4974 13.4974 13.8875 13.8875 14.7525 14.7525 14.8605 14.8605 14.9260 14.9260 14.9714 14.9714 15.2581 15.2581 15.4349 15.4349 15.6087 15.6087 15.7424 15.7424 15.8907 15.8907 15.9548 15.9548 16.0641 16.0641 16.1976 16.1976 16.2726 16.2726 16.3086 16.3086 16.3466 16.3466 16.4225 16.4225 16.4841 16.4841 16.6211 16.6211 16.6942 16.6942 16.7114 16.7114 16.7630 16.7630 16.7882 16.7882 16.8094 16.8094 16.8424 16.8424 17.0298 17.0298 17.3280 17.3280 18.0197 18.0197 18.0824 18.0824 18.0972 18.0972 18.1893 18.1893 18.1978 18.1978 18.3232 18.3232 18.3899 18.3899 18.4495 18.4495 18.5947 18.5947 18.7815 18.7815 18.9727 18.9727 19.1618 19.1618 19.2029 19.2029 19.4108 19.4108 19.8092 19.8092 19.8916 19.8916 20.1466 20.1466 20.5530 20.5530 20.6007 20.6007 20.7691 20.7691 21.2311 21.2311 21.4919 21.4919 21.8420 21.8420 22.0042 22.0042 22.2028 22.2028 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 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.1495 0.1495 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 ( 12585 PWs) bands (ev): -73.2028 -73.2028 -73.2023 -73.2023 -73.1664 -73.1664 -73.1664 -73.1664 -73.1579 -73.1579 -73.1572 -73.1572 -38.9045 -38.9045 -38.9041 -38.9041 -38.8811 -38.8811 -38.8809 -38.8809 -38.8034 -38.8034 -38.8025 -38.8025 -37.2594 -37.2594 -37.2591 -37.2591 -37.2146 -37.2146 -37.2141 -37.2141 -37.0848 -37.0848 -37.0845 -37.0845 -37.0679 -37.0679 -37.0668 -37.0668 -37.0470 -37.0470 -37.0435 -37.0435 -37.0273 -37.0273 -37.0270 -37.0270 -36.1318 -36.1318 -36.0842 -36.0842 -36.0538 -36.0538 -36.0116 -36.0116 -13.7651 -13.7651 -13.6876 -13.6876 -13.6128 -13.6128 -13.5117 -13.5117 -11.7784 -11.7784 -11.7138 -11.7138 -11.7009 -11.7009 -11.5277 -11.5277 -11.4983 -11.4983 -11.3556 -11.3556 -11.3213 -11.3213 -11.2754 -11.2754 8.9840 8.9840 10.0729 10.0729 12.4057 12.4057 12.8636 12.8636 14.0374 14.0374 14.1086 14.1086 14.5907 14.5907 14.6026 14.6026 14.6243 14.6243 15.1533 15.1533 15.2432 15.2432 15.2730 15.2730 15.4286 15.4286 15.7963 15.7963 15.8390 15.8390 15.8741 15.8741 15.9433 15.9433 16.2472 16.2472 16.3164 16.3164 16.3684 16.3684 16.4077 16.4077 16.4984 16.4984 16.5421 16.5421 16.6010 16.6010 16.6321 16.6321 16.6432 16.6432 16.9570 16.9570 17.0313 17.0313 17.1655 17.1655 17.4018 17.4018 17.4469 17.4469 17.8977 17.8977 17.9709 17.9709 18.0068 18.0068 18.0330 18.0330 18.1374 18.1374 18.1604 18.1604 18.2762 18.2762 18.4520 18.4520 18.6405 18.6405 18.7210 18.7210 18.7931 18.7931 18.9126 18.9126 19.0224 19.0224 19.2666 19.2666 19.5662 19.5662 19.6698 19.6698 19.8168 19.8168 20.3821 20.3821 20.7178 20.7178 20.9147 20.9147 21.0228 21.0228 21.1072 21.1072 21.7616 21.7616 21.7814 21.7814 22.1599 22.1599 22.2221 22.2221 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 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9998 0.9998 0.9376 0.9376 0.0698 0.0698 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 0.2059 ( 12583 PWs) bands (ev): -73.2021 -73.2021 -73.2020 -73.2020 -73.1668 -73.1668 -73.1668 -73.1668 -73.1576 -73.1576 -73.1576 -73.1576 -38.9045 -38.9045 -38.9041 -38.9041 -38.8812 -38.8812 -38.8810 -38.8810 -38.8030 -38.8030 -38.8026 -38.8026 -37.2594 -37.2594 -37.2591 -37.2591 -37.2146 -37.2146 -37.2143 -37.2143 -37.0847 -37.0847 -37.0846 -37.0846 -37.0675 -37.0675 -37.0670 -37.0670 -37.0460 -37.0460 -37.0443 -37.0443 -37.0273 -37.0273 -37.0271 -37.0271 -36.1231 -36.1231 -36.1017 -36.1017 -36.0376 -36.0376 -36.0189 -36.0189 -13.7522 -13.7522 -13.7176 -13.7176 -13.5768 -13.5768 -13.5304 -13.5304 -11.7800 -11.7800 -11.7203 -11.7203 -11.6742 -11.6742 -11.5843 -11.5843 -11.4457 -11.4457 -11.3654 -11.3654 -11.3277 -11.3277 -11.2741 -11.2741 9.1921 9.1921 9.7090 9.7090 12.8690 12.8690 13.0240 13.0240 13.7898 13.7898 13.9914 13.9914 14.2339 14.2339 14.6184 14.6184 14.7589 14.7589 14.9945 14.9945 15.2303 15.2303 15.2363 15.2363 15.6519 15.6519 15.6778 15.6778 15.7274 15.7274 16.0136 16.0136 16.1148 16.1148 16.1791 16.1791 16.2711 16.2711 16.2941 16.2941 16.3646 16.3646 16.3777 16.3777 16.6609 16.6609 16.7529 16.7529 16.8433 16.8433 16.9198 16.9198 17.0403 17.0403 17.1293 17.1293 17.1589 17.1589 17.2634 17.2634 17.3238 17.3238 17.6517 17.6517 17.8393 17.8393 17.9340 17.9340 18.1087 18.1087 18.1496 18.1496 18.2334 18.2334 18.3076 18.3076 18.4482 18.4482 18.6200 18.6200 18.6498 18.6498 18.7389 18.7389 19.0049 19.0049 19.0069 19.0069 19.3599 19.3599 19.4817 19.4817 19.5237 19.5237 19.5275 19.5275 20.2970 20.2970 20.7142 20.7142 20.9372 20.9372 21.1018 21.1018 21.3276 21.3276 21.4915 21.4915 21.8225 21.8225 22.0203 22.0203 22.2849 22.2849 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 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.8011 0.8011 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 0.4811-0.0000 ( 12592 PWs) bands (ev): -73.1934 -73.1934 -73.1932 -73.1932 -73.1756 -73.1756 -73.1755 -73.1755 -73.1580 -73.1580 -73.1576 -73.1576 -38.9015 -38.9015 -38.9010 -38.9010 -38.8606 -38.8606 -38.8603 -38.8603 -38.8221 -38.8221 -38.8219 -38.8219 -37.2504 -37.2504 -37.2496 -37.2496 -37.1820 -37.1820 -37.1813 -37.1813 -37.1194 -37.1194 -37.1183 -37.1183 -37.0658 -37.0658 -37.0652 -37.0652 -37.0544 -37.0544 -37.0523 -37.0523 -37.0353 -37.0353 -37.0353 -37.0353 -36.1106 -36.1106 -36.0718 -36.0718 -36.0668 -36.0668 -36.0305 -36.0305 -13.7308 -13.7308 -13.6607 -13.6607 -13.6429 -13.6429 -13.5608 -13.5608 -11.7978 -11.7978 -11.6802 -11.6802 -11.6747 -11.6747 -11.5398 -11.5398 -11.4959 -11.4959 -11.3681 -11.3681 -11.3445 -11.3445 -11.2576 -11.2576 9.3523 9.3523 10.2543 10.2543 12.7088 12.7088 12.7970 12.7970 14.0506 14.0506 14.1014 14.1014 14.4406 14.4406 14.7163 14.7163 14.7819 14.7819 15.0628 15.0628 15.2948 15.2948 15.5020 15.5020 15.5817 15.5817 15.7310 15.7310 15.7878 15.7878 15.9279 15.9279 15.9649 15.9649 16.1548 16.1548 16.2420 16.2420 16.3294 16.3294 16.4109 16.4109 16.4644 16.4644 16.5319 16.5319 16.6049 16.6049 16.6400 16.6400 16.7858 16.7858 16.8091 16.8091 16.8204 16.8204 16.9240 16.9240 17.1658 17.1658 17.2629 17.2629 17.5153 17.5153 17.8065 17.8065 17.9311 17.9311 18.0551 18.0551 18.0972 18.0972 18.1300 18.1300 18.1725 18.1725 18.3116 18.3116 18.6118 18.6118 18.7555 18.7555 18.9701 18.9701 19.0330 19.0330 19.0861 19.0861 19.1623 19.1623 19.6565 19.6565 19.7092 19.7092 19.8088 19.8088 19.9375 19.9375 20.1532 20.1532 20.2504 20.2504 20.9698 20.9698 21.0235 21.0235 21.6194 21.6194 22.0281 22.0281 22.0559 22.0559 22.1934 22.1934 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 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.5430 0.5430 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 0.4811 0.2059 ( 12612 PWs) bands (ev): -73.1940 -73.1940 -73.1936 -73.1936 -73.1759 -73.1759 -73.1758 -73.1758 -73.1578 -73.1578 -73.1574 -73.1574 -38.9014 -38.9014 -38.9010 -38.9010 -38.8607 -38.8607 -38.8604 -38.8604 -38.8222 -38.8222 -38.8220 -38.8220 -37.2502 -37.2502 -37.2497 -37.2497 -37.1819 -37.1819 -37.1815 -37.1815 -37.1192 -37.1192 -37.1187 -37.1187 -37.0656 -37.0656 -37.0654 -37.0654 -37.0539 -37.0539 -37.0529 -37.0529 -37.0354 -37.0354 -37.0354 -37.0354 -36.1043 -36.1043 -36.0886 -36.0886 -36.0506 -36.0506 -36.0362 -36.0362 -13.7209 -13.7209 -13.6923 -13.6923 -13.6083 -13.6083 -13.5734 -13.5734 -11.7990 -11.7990 -11.7005 -11.7005 -11.6492 -11.6492 -11.5457 -11.5457 -11.4848 -11.4848 -11.3835 -11.3835 -11.3414 -11.3414 -11.2552 -11.2552 9.5248 9.5248 9.9555 9.9555 13.0378 13.0378 13.1626 13.1626 13.6944 13.6944 14.0187 14.0187 14.4092 14.4092 14.7024 14.7024 14.8520 14.8520 14.9278 14.9278 15.1678 15.1678 15.3564 15.3564 15.5585 15.5585 15.6668 15.6668 15.7839 15.7839 16.0782 16.0782 16.1093 16.1093 16.1642 16.1642 16.2317 16.2317 16.2964 16.2964 16.4204 16.4204 16.4858 16.4858 16.5440 16.5440 16.6273 16.6273 16.7013 16.7013 16.7356 16.7356 16.8076 16.8076 16.8252 16.8252 16.8827 16.8827 16.9410 16.9410 17.2310 17.2310 17.4503 17.4503 17.7445 17.7445 17.9497 17.9497 18.0305 18.0305 18.0664 18.0664 18.1556 18.1556 18.4563 18.4563 18.5191 18.5191 18.6438 18.6438 18.7454 18.7454 18.8385 18.8385 18.9728 18.9728 19.1484 19.1484 19.2457 19.2457 19.3547 19.3547 19.5631 19.5631 19.6783 19.6783 20.1825 20.1825 20.3696 20.3696 20.5413 20.5413 20.9584 20.9584 21.2634 21.2634 21.3790 21.3790 21.7336 21.7336 21.9413 21.9413 22.0949 22.0949 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 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9998 0.9998 0.7141 0.7141 0.0027 0.0027 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 ( 12627 PWs) bands (ev): -73.1847 -73.1847 -73.1847 -73.1847 -73.1844 -73.1844 -73.1842 -73.1842 -73.1585 -73.1585 -73.1585 -73.1585 -38.9003 -38.9003 -38.8997 -38.8997 -38.8426 -38.8426 -38.8422 -38.8422 -38.8404 -38.8404 -38.8395 -38.8395 -37.2461 -37.2461 -37.2454 -37.2454 -37.1590 -37.1590 -37.1582 -37.1582 -37.1455 -37.1455 -37.1444 -37.1444 -37.0569 -37.0569 -37.0563 -37.0563 -37.0519 -37.0519 -37.0502 -37.0502 -37.0502 -37.0502 -37.0501 -37.0501 -36.0907 -36.0907 -36.0907 -36.0907 -36.0489 -36.0489 -36.0489 -36.0489 -13.7014 -13.7014 -13.6876 -13.6876 -13.6164 -13.6164 -13.5959 -13.5959 -11.8108 -11.8108 -11.6740 -11.6740 -11.6466 -11.6466 -11.5336 -11.5336 -11.5084 -11.5084 -11.3797 -11.3797 -11.3551 -11.3551 -11.2461 -11.2461 9.4582 9.4582 10.2976 10.2976 12.8892 12.8892 13.3634 13.3634 13.4087 13.4087 14.4507 14.4507 14.4897 14.4897 14.5231 14.5231 14.5235 14.5235 14.8138 14.8138 15.4508 15.4508 15.5600 15.5600 15.6837 15.6837 15.7039 15.7039 15.7786 15.7786 15.7893 15.7893 16.0293 16.0293 16.2044 16.2044 16.2113 16.2113 16.2773 16.2773 16.3115 16.3115 16.3607 16.3607 16.5922 16.5922 16.6206 16.6206 16.7233 16.7233 16.7626 16.7626 16.7944 16.7944 16.9159 16.9159 16.9228 16.9228 17.3132 17.3132 17.3707 17.3707 17.4108 17.4108 17.5705 17.5705 17.8323 17.8323 17.8594 17.8594 18.1936 18.1936 18.2002 18.2002 18.2075 18.2075 18.2486 18.2486 18.8618 18.8618 18.9173 18.9173 18.9288 18.9288 18.9993 18.9993 19.0174 19.0174 19.3163 19.3163 19.3494 19.3494 19.4354 19.4354 19.4702 19.4702 19.9200 19.9200 20.0490 20.0490 20.3342 20.3342 20.3717 20.3717 21.6424 21.6424 21.6558 21.6558 21.7586 21.7586 21.9212 21.9212 22.1001 22.1001 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 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0005 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 0.2059 ( 12612 PWs) bands (ev): -73.1848 -73.1848 -73.1848 -73.1848 -73.1847 -73.1847 -73.1842 -73.1842 -73.1579 -73.1579 -73.1579 -73.1579 -38.9001 -38.9001 -38.8995 -38.8995 -38.8426 -38.8426 -38.8423 -38.8423 -38.8404 -38.8404 -38.8395 -38.8395 -37.2460 -37.2460 -37.2453 -37.2453 -37.1588 -37.1588 -37.1582 -37.1582 -37.1455 -37.1455 -37.1444 -37.1444 -37.0569 -37.0569 -37.0565 -37.0565 -37.0515 -37.0515 -37.0506 -37.0506 -37.0502 -37.0502 -37.0502 -37.0502 -36.0896 -36.0896 -36.0896 -36.0896 -36.0500 -36.0500 -36.0499 -36.0499 -13.7014 -13.7014 -13.6865 -13.6865 -13.6160 -13.6160 -13.5969 -13.5969 -11.8144 -11.8144 -11.6735 -11.6735 -11.6457 -11.6457 -11.5217 -11.5217 -11.5082 -11.5082 -11.3809 -11.3809 -11.3694 -11.3694 -11.2413 -11.2413 9.6184 9.6184 10.0202 10.0202 13.3926 13.3926 13.5969 13.5969 13.6434 13.6434 14.1408 14.1408 14.1808 14.1808 14.3123 14.3123 14.6378 14.6378 14.6393 14.6393 15.3317 15.3317 15.3409 15.3409 15.5561 15.5561 15.5786 15.5786 16.0084 16.0084 16.0230 16.0230 16.0292 16.0292 16.1644 16.1644 16.1659 16.1659 16.3546 16.3546 16.4577 16.4577 16.4655 16.4655 16.4942 16.4942 16.6090 16.6090 16.6208 16.6208 16.6624 16.6624 16.8899 16.8899 16.9094 16.9094 16.9979 16.9979 17.0493 17.0493 17.0624 17.0624 17.3866 17.3866 17.8115 17.8115 17.8506 17.8506 17.8551 17.8551 18.1185 18.1185 18.1263 18.1263 18.4490 18.4490 18.5757 18.5757 18.6246 18.6246 18.8714 18.8714 18.8929 18.8929 19.0997 19.0997 19.1305 19.1305 19.1645 19.1645 19.2057 19.2057 19.4529 19.4529 19.4806 19.4806 20.3634 20.3634 20.3932 20.3932 20.3949 20.3949 20.7758 20.7758 21.2622 21.2622 21.4397 21.4397 21.4616 21.4616 21.5626 21.5626 22.0954 22.0954 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 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.0002 0.0002 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 the Fermi energy is 18.7579 ev ! total energy = -2181.63115054 Ry Harris-Foulkes estimate = -2181.63115054 Ry estimated scf accuracy < 1.9E-09 Ry The total energy is the sum of the following terms: one-electron contribution = -1062.63636836 Ry hartree contribution = 630.71653347 Ry xc contribution = -261.01881458 Ry ewald contribution = -1488.69175698 Ry smearing contrib. (-TS) = -0.00074409 Ry convergence has been achieved in 12 iterations Writing output data file Nb2Co3Si.save init_run : 5.72s CPU 6.06s WALL ( 1 calls) electrons : 194.94s CPU 197.16s WALL ( 1 calls) Called by init_run: wfcinit : 5.32s CPU 5.46s WALL ( 1 calls) potinit : 0.04s CPU 0.05s WALL ( 1 calls) Called by electrons: c_bands : 170.52s CPU 172.05s WALL ( 12 calls) sum_band : 22.26s CPU 22.43s WALL ( 12 calls) v_of_rho : 0.06s CPU 0.08s WALL ( 13 calls) v_h : 0.00s CPU 0.01s WALL ( 13 calls) v_xc : 0.06s CPU 0.07s WALL ( 13 calls) newd : 2.16s CPU 2.18s WALL ( 13 calls) mix_rho : 0.08s CPU 0.07s WALL ( 12 calls) Called by c_bands: init_us_2 : 0.50s CPU 0.52s WALL ( 350 calls) cegterg : 163.04s CPU 164.10s WALL ( 168 calls) Called by sum_band: sum_band:bec : 1.41s CPU 1.40s WALL ( 168 calls) addusdens : 0.94s CPU 0.94s WALL ( 12 calls) Called by *egterg: h_psi : 96.54s CPU 97.17s WALL ( 632 calls) s_psi : 10.60s CPU 10.54s WALL ( 632 calls) g_psi : 0.22s CPU 0.22s WALL ( 450 calls) cdiaghg : 34.23s CPU 34.69s WALL ( 618 calls) cegterg:over : 9.10s CPU 9.09s WALL ( 450 calls) cegterg:upda : 7.04s CPU 7.02s WALL ( 450 calls) cegterg:last : 3.20s CPU 3.20s WALL ( 168 calls) cdiaghg:chol : 2.19s CPU 2.29s WALL ( 618 calls) cdiaghg:inve : 1.90s CPU 1.84s WALL ( 618 calls) cdiaghg:para : 3.25s CPU 3.21s WALL ( 1236 calls) Called by h_psi: h_psi:vloc : 73.26s CPU 73.91s WALL ( 632 calls) h_psi:vnl : 22.45s CPU 22.47s WALL ( 632 calls) add_vuspsi : 11.80s CPU 11.84s WALL ( 632 calls) General routines calbec : 14.78s CPU 14.77s WALL ( 800 calls) fft : 0.13s CPU 0.11s WALL ( 243 calls) fftw : 82.96s CPU 83.84s WALL ( 394296 calls) Parallel routines fft_scatter : 23.63s CPU 24.26s WALL ( 394539 calls) PWSCF : 3m27.25s CPU 3m33.16s WALL This run was terminated on: 17:10:32 5Jan2017 =------------------------------------------------------------------------------= JOB DONE. =------------------------------------------------------------------------------=