Program PWSCF v.5.3.0 (svn rev. 11974) starts on 5Jan2017 at 18:56:38 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 V.rel-pbe-spnl-rrkjus_psl.1.0.0.UPF: wavefunction(s) 3P 3P 3D 3D 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 68 20 6 4970 800 132 Max 69 21 7 4979 825 137 Sum 2449 733 221 179005 29055 4805 bravais-lattice index = 14 lattice parameter (alat) = 6.9202 a.u. unit-cell volume = 645.6946 (a.u.)^3 number of atoms/cell = 6 number of atomic types = 3 number of electrons = 58.00 number of Kohn-Sham states= 70 kinetic-energy cutoff = 48.0000 Ry charge density cutoff = 646.0000 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)= 6.920177 celldm(2)= 1.000000 celldm(3)= 1.948389 celldm(4)= 0.000000 celldm(5)= 0.000000 celldm(6)= 0.000000 crystal axes: (cart. coord. in units of alat) a(1) = ( 1.000000 0.000000 0.000000 ) a(2) = ( 0.000000 1.000000 0.000000 ) a(3) = ( 0.000000 0.000000 1.948389 ) reciprocal axes: (cart. coord. in units 2 pi/alat) b(1) = ( 1.000000 -0.000000 -0.000000 ) b(2) = ( 0.000000 1.000000 -0.000000 ) b(3) = ( 0.000000 0.000000 0.513245 ) PseudoPot. # 1 for Hf read from file: /users/gautes/Pseudo/Hf.rel-pbe-spn-rrkjus_psl.1.0.0.UPF MD5 check sum: fb4a78a955dff820df95c575f14a6778 Pseudo is Ultrasoft + core correction, Zval = 12.0 Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9656 Using radial grid of 1271 points, 10 beta functions with: l(1) = 0 l(2) = 0 l(3) = 1 l(4) = 1 l(5) = 1 l(6) = 1 l(7) = 2 l(8) = 2 l(9) = 2 l(10) = 2 Q(r) pseudized with 0 coefficients PseudoPot. # 2 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 PseudoPot. # 3 for V read from file: /users/gautes/Pseudo/V.rel-pbe-spnl-rrkjus_psl.1.0.0.UPF MD5 check sum: 97c593a54d8a0043da5648c660d67431 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 1181 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 Hf 12.00 178.49000 Hf( 1.00) Si 4.00 28.08550 Si( 1.00) V 13.00 50.94150 V( 1.00) 16 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 =( 0.5000000 ) ( 0 -1 0 ) ( 0.5000000 ) ( 0 0 1 ) ( 0.0000000 ) cart. s( 2) = ( -1.0000000 0.0000000 0.0000000 ) f =( 0.5000000 ) ( 0.0000000 -1.0000000 0.0000000 ) ( 0.5000000 ) ( 0.0000000 0.0000000 1.0000000 ) ( 0.0000000 ) isym = 3 180 deg rotation - cart. axis [0,1,0] cryst. s( 3) = ( -1 0 0 ) f =( 0.0000000 ) ( 0 1 0 ) ( 0.5000000 ) ( 0 0 -1 ) ( 0.0000000 ) cart. s( 3) = ( -1.0000000 0.0000000 -0.0000000 ) f =( 0.0000000 ) ( 0.0000000 1.0000000 -0.0000000 ) ( 0.5000000 ) ( 0.0000000 0.0000000 -1.0000000 ) ( 0.0000000 ) isym = 4 180 deg rotation - cart. axis [1,0,0] cryst. s( 4) = ( 1 0 0 ) f =( -0.5000000 ) ( 0 -1 0 ) ( 0.0000000 ) ( 0 0 -1 ) ( 0.0000000 ) cart. s( 4) = ( 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 = 5 180 deg rotation - cart. axis [1,1,0] cryst. s( 5) = ( 0 1 0 ) ( 1 0 0 ) ( 0 0 -1 ) cart. s( 5) = ( 0.0000000 1.0000000 -0.0000000 ) ( 1.0000000 -0.0000000 -0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) isym = 6 180 deg rotation - cart. axis [1,-1,0] cryst. s( 6) = ( 0 -1 0 ) f =( 0.5000000 ) ( -1 0 0 ) ( 0.5000000 ) ( 0 0 -1 ) ( 0.0000000 ) cart. s( 6) = ( -0.0000000 -1.0000000 0.0000000 ) f =( 0.5000000 ) ( -1.0000000 0.0000000 0.0000000 ) ( 0.5000000 ) ( 0.0000000 0.0000000 -1.0000000 ) ( 0.0000000 ) isym = 7 90 deg rotation - cart. axis [0,0,-1] cryst. s( 7) = ( 0 -1 0 ) f =( -0.5000000 ) ( 1 0 0 ) ( 0.0000000 ) ( 0 0 1 ) ( 0.0000000 ) cart. s( 7) = ( -0.0000000 1.0000000 0.0000000 ) f =( -0.5000000 ) ( -1.0000000 0.0000000 0.0000000 ) ( 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) ( 0.0000000 ) isym = 8 90 deg rotation - cart. axis [0,0,1] cryst. s( 8) = ( 0 1 0 ) f =( 0.0000000 ) ( -1 0 0 ) ( 0.5000000 ) ( 0 0 1 ) ( 0.0000000 ) cart. s( 8) = ( 0.0000000 -1.0000000 0.0000000 ) f =( 0.0000000 ) ( 1.0000000 -0.0000000 0.0000000 ) ( 0.5000000 ) ( 0.0000000 0.0000000 1.0000000 ) ( 0.0000000 ) isym = 9 inversion cryst. s( 9) = ( -1 0 0 ) ( 0 -1 0 ) ( 0 0 -1 ) cart. s( 9) = ( -1.0000000 0.0000000 0.0000000 ) ( 0.0000000 -1.0000000 0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) isym = 10 inv. 180 deg rotation - cart. axis [0,0,1] cryst. s(10) = ( 1 0 0 ) f =( -0.5000000 ) ( 0 1 0 ) ( 0.5000000 ) ( 0 0 -1 ) ( 0.0000000 ) cart. s(10) = ( 1.0000000 0.0000000 -0.0000000 ) f =( -0.5000000 ) ( 0.0000000 1.0000000 -0.0000000 ) ( 0.5000000 ) ( 0.0000000 0.0000000 -1.0000000 ) ( 0.0000000 ) isym = 11 inv. 180 deg rotation - cart. axis [0,1,0] cryst. s(11) = ( 1 0 0 ) f =( 0.0000000 ) ( 0 -1 0 ) ( 0.5000000 ) ( 0 0 1 ) ( 0.0000000 ) cart. s(11) = ( 1.0000000 -0.0000000 0.0000000 ) f =( 0.0000000 ) ( 0.0000000 -1.0000000 0.0000000 ) ( 0.5000000 ) ( 0.0000000 0.0000000 1.0000000 ) ( 0.0000000 ) isym = 12 inv. 180 deg rotation - cart. axis [1,0,0] cryst. s(12) = ( -1 0 0 ) f =( 0.5000000 ) ( 0 1 0 ) ( 0.0000000 ) ( 0 0 1 ) ( 0.0000000 ) cart. s(12) = ( -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 = 13 inv. 180 deg rotation - cart. axis [1,1,0] cryst. s(13) = ( 0 -1 0 ) ( -1 0 0 ) ( 0 0 1 ) cart. s(13) = ( -0.0000000 -1.0000000 0.0000000 ) ( -1.0000000 0.0000000 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) isym = 14 inv. 180 deg rotation - cart. axis [1,-1,0] cryst. s(14) = ( 0 1 0 ) f =( -0.5000000 ) ( 1 0 0 ) ( 0.5000000 ) ( 0 0 1 ) ( 0.0000000 ) cart. s(14) = ( 0.0000000 1.0000000 0.0000000 ) f =( -0.5000000 ) ( 1.0000000 -0.0000000 0.0000000 ) ( 0.5000000 ) ( 0.0000000 0.0000000 1.0000000 ) ( 0.0000000 ) isym = 15 inv. 90 deg rotation - cart. axis [0,0,-1] cryst. s(15) = ( 0 1 0 ) f =( 0.5000000 ) ( -1 0 0 ) ( 0.0000000 ) ( 0 0 -1 ) ( 0.0000000 ) cart. s(15) = ( 0.0000000 -1.0000000 -0.0000000 ) f =( 0.5000000 ) ( 1.0000000 -0.0000000 -0.0000000 ) ( 0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) ( 0.0000000 ) isym = 16 inv. 90 deg rotation - cart. axis [0,0,1] cryst. s(16) = ( 0 -1 0 ) f =( 0.0000000 ) ( 1 0 0 ) ( 0.5000000 ) ( 0 0 -1 ) ( 0.0000000 ) cart. s(16) = ( -0.0000000 1.0000000 -0.0000000 ) f =( 0.0000000 ) ( -1.0000000 0.0000000 0.0000000 ) ( 0.5000000 ) ( 0.0000000 0.0000000 -1.0000000 ) ( 0.0000000 ) double point group D_4h(4/mmm) there are 14 classes and 4 irreducible representations the character table: E -E 2C4 -2C4 C2 2C2' 2C2'' i -i 2S4 -2S4 s_h -C2 -2C2' -2C2' -s_h G_6+ 2.00 -2.00 1.41 -1.41 0.00 0.00 0.00 2.00 -2.00 1.41 -1.41 0.00 G_7+ 2.00 -2.00 -1.41 1.41 0.00 0.00 0.00 2.00 -2.00 -1.41 1.41 0.00 G_6- 2.00 -2.00 1.41 -1.41 0.00 0.00 0.00 -2.00 2.00 -1.41 1.41 0.00 G_7- 2.00 -2.00 -1.41 1.41 0.00 0.00 0.00 -2.00 2.00 1.41 -1.41 0.00 2s_v 2s_d -2s_v -2s_d G_6+ 0.00 0.00 G_7+ 0.00 0.00 G_6- 0.00 0.00 G_7- 0.00 0.00 the symmetry operations in each class and the name of the first element: E 1 identity -E -1 identity E 2C4 7 8 90 deg rotation - cart. axis [0,0,-1] -2C4 -7 -8 90 deg rotation - cart. axis [0,0,-1] E C2 -C2 2 -2 180 deg rotation - cart. axis [0,0,1] 2C2'-2C2' 3 -3 4 -4 180 deg rotation - cart. axis [0,1,0] 2C2''-2C2' 5 -5 6 -6 180 deg rotation - cart. axis [1,1,0] i 9 inversion -i -9 inversion E 2S4 15 16 inv. 90 deg rotation - cart. axis [0,0,-1] -2S4 -15 -16 inv. 90 deg rotation - cart. axis [0,0,-1] E s_h -s_h 10 -10 inv. 180 deg rotation - cart. axis [0,0,1] 2s_v-2s_v 11 -11 12 -12 inv. 180 deg rotation - cart. axis [0,1,0] 2s_d-2s_d 13 -13 14 -14 inv. 180 deg rotation - cart. axis [1,1,0] Cartesian axes number of k points= 45 Fermi-Dirac smearing, width (Ry)= 0.0010 cart. coord. in units 2pi/alat k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0039062 k( 2) = ( 0.0000000 0.0000000 0.1283111), wk = 0.0078125 k( 3) = ( 0.0000000 0.0000000 -0.2566223), wk = 0.0039062 k( 4) = ( 0.0000000 0.1250000 -0.0000000), wk = 0.0156250 k( 5) = ( 0.0000000 0.1250000 0.1283111), wk = 0.0312500 k( 6) = ( 0.0000000 0.1250000 -0.2566223), wk = 0.0156250 k( 7) = ( 0.0000000 0.2500000 -0.0000000), wk = 0.0156250 k( 8) = ( 0.0000000 0.2500000 0.1283111), wk = 0.0312500 k( 9) = ( 0.0000000 0.2500000 -0.2566223), wk = 0.0156250 k( 10) = ( 0.0000000 0.3750000 -0.0000000), wk = 0.0156250 k( 11) = ( 0.0000000 0.3750000 0.1283111), wk = 0.0312500 k( 12) = ( 0.0000000 0.3750000 -0.2566223), wk = 0.0156250 k( 13) = ( 0.0000000 -0.5000000 0.0000000), wk = 0.0078125 k( 14) = ( 0.0000000 -0.5000000 0.1283111), wk = 0.0156250 k( 15) = ( 0.0000000 -0.5000000 -0.2566223), wk = 0.0078125 k( 16) = ( 0.1250000 0.1250000 -0.0000000), wk = 0.0156250 k( 17) = ( 0.1250000 0.1250000 0.1283111), wk = 0.0312500 k( 18) = ( 0.1250000 0.1250000 -0.2566223), wk = 0.0156250 k( 19) = ( 0.1250000 0.2500000 -0.0000000), wk = 0.0312500 k( 20) = ( 0.1250000 0.2500000 0.1283111), wk = 0.0625000 k( 21) = ( 0.1250000 0.2500000 -0.2566223), wk = 0.0312500 k( 22) = ( 0.1250000 0.3750000 -0.0000000), wk = 0.0312500 k( 23) = ( 0.1250000 0.3750000 0.1283111), wk = 0.0625000 k( 24) = ( 0.1250000 0.3750000 -0.2566223), wk = 0.0312500 k( 25) = ( 0.1250000 -0.5000000 0.0000000), wk = 0.0156250 k( 26) = ( 0.1250000 -0.5000000 0.1283111), wk = 0.0312500 k( 27) = ( 0.1250000 -0.5000000 -0.2566223), wk = 0.0156250 k( 28) = ( 0.2500000 0.2500000 -0.0000000), wk = 0.0156250 k( 29) = ( 0.2500000 0.2500000 0.1283111), wk = 0.0312500 k( 30) = ( 0.2500000 0.2500000 -0.2566223), wk = 0.0156250 k( 31) = ( 0.2500000 0.3750000 -0.0000000), wk = 0.0312500 k( 32) = ( 0.2500000 0.3750000 0.1283111), wk = 0.0625000 k( 33) = ( 0.2500000 0.3750000 -0.2566223), wk = 0.0312500 k( 34) = ( 0.2500000 -0.5000000 0.0000000), wk = 0.0156250 k( 35) = ( 0.2500000 -0.5000000 0.1283111), wk = 0.0312500 k( 36) = ( 0.2500000 -0.5000000 -0.2566223), wk = 0.0156250 k( 37) = ( 0.3750000 0.3750000 -0.0000000), wk = 0.0156250 k( 38) = ( 0.3750000 0.3750000 0.1283111), wk = 0.0312500 k( 39) = ( 0.3750000 0.3750000 -0.2566223), wk = 0.0156250 k( 40) = ( 0.3750000 -0.5000000 0.0000000), wk = 0.0156250 k( 41) = ( 0.3750000 -0.5000000 0.1283111), wk = 0.0312500 k( 42) = ( 0.3750000 -0.5000000 -0.2566223), wk = 0.0156250 k( 43) = ( -0.5000000 -0.5000000 0.0000000), wk = 0.0039062 k( 44) = ( -0.5000000 -0.5000000 0.1283111), wk = 0.0078125 k( 45) = ( -0.5000000 -0.5000000 -0.2566223), wk = 0.0039062 cryst. coord. k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0039062 k( 2) = ( 0.0000000 0.0000000 0.2500000), wk = 0.0078125 k( 3) = ( 0.0000000 0.0000000 -0.5000000), wk = 0.0039062 k( 4) = ( 0.0000000 0.1250000 -0.0000000), wk = 0.0156250 k( 5) = ( 0.0000000 0.1250000 0.2500000), wk = 0.0312500 k( 6) = ( 0.0000000 0.1250000 -0.5000000), wk = 0.0156250 k( 7) = ( 0.0000000 0.2500000 -0.0000000), wk = 0.0156250 k( 8) = ( 0.0000000 0.2500000 0.2500000), wk = 0.0312500 k( 9) = ( 0.0000000 0.2500000 -0.5000000), wk = 0.0156250 k( 10) = ( 0.0000000 0.3750000 0.0000000), wk = 0.0156250 k( 11) = ( 0.0000000 0.3750000 0.2500000), wk = 0.0312500 k( 12) = ( 0.0000000 0.3750000 -0.5000000), wk = 0.0156250 k( 13) = ( 0.0000000 -0.5000000 0.0000000), wk = 0.0078125 k( 14) = ( 0.0000000 -0.5000000 0.2500000), wk = 0.0156250 k( 15) = ( 0.0000000 -0.5000000 -0.5000000), wk = 0.0078125 k( 16) = ( 0.1250000 0.1250000 -0.0000000), wk = 0.0156250 k( 17) = ( 0.1250000 0.1250000 0.2500000), wk = 0.0312500 k( 18) = ( 0.1250000 0.1250000 -0.5000000), wk = 0.0156250 k( 19) = ( 0.1250000 0.2500000 0.0000000), wk = 0.0312500 k( 20) = ( 0.1250000 0.2500000 0.2500000), wk = 0.0625000 k( 21) = ( 0.1250000 0.2500000 -0.5000000), wk = 0.0312500 k( 22) = ( 0.1250000 0.3750000 0.0000000), wk = 0.0312500 k( 23) = ( 0.1250000 0.3750000 0.2500000), wk = 0.0625000 k( 24) = ( 0.1250000 0.3750000 -0.5000000), wk = 0.0312500 k( 25) = ( 0.1250000 -0.5000000 0.0000000), wk = 0.0156250 k( 26) = ( 0.1250000 -0.5000000 0.2500000), wk = 0.0312500 k( 27) = ( 0.1250000 -0.5000000 -0.5000000), wk = 0.0156250 k( 28) = ( 0.2500000 0.2500000 -0.0000000), wk = 0.0156250 k( 29) = ( 0.2500000 0.2500000 0.2500000), wk = 0.0312500 k( 30) = ( 0.2500000 0.2500000 -0.5000000), wk = 0.0156250 k( 31) = ( 0.2500000 0.3750000 0.0000000), wk = 0.0312500 k( 32) = ( 0.2500000 0.3750000 0.2500000), wk = 0.0625000 k( 33) = ( 0.2500000 0.3750000 -0.5000000), wk = 0.0312500 k( 34) = ( 0.2500000 -0.5000000 0.0000000), wk = 0.0156250 k( 35) = ( 0.2500000 -0.5000000 0.2500000), wk = 0.0312500 k( 36) = ( 0.2500000 -0.5000000 -0.5000000), wk = 0.0156250 k( 37) = ( 0.3750000 0.3750000 0.0000000), wk = 0.0156250 k( 38) = ( 0.3750000 0.3750000 0.2500000), wk = 0.0312500 k( 39) = ( 0.3750000 0.3750000 -0.5000000), wk = 0.0156250 k( 40) = ( 0.3750000 -0.5000000 0.0000000), wk = 0.0156250 k( 41) = ( 0.3750000 -0.5000000 0.2500000), wk = 0.0312500 k( 42) = ( 0.3750000 -0.5000000 -0.5000000), wk = 0.0156250 k( 43) = ( -0.5000000 -0.5000000 0.0000000), wk = 0.0039062 k( 44) = ( -0.5000000 -0.5000000 0.2500000), wk = 0.0078125 k( 45) = ( -0.5000000 -0.5000000 -0.5000000), wk = 0.0039062 Dense grid: 179005 G-vectors FFT dimensions: ( 60, 60, 120) Smooth grid: 29055 G-vectors FFT dimensions: ( 32, 32, 60) Largest allocated arrays est. size (Mb) dimensions Kohn-Sham Wavefunctions 0.23 Mb ( 214, 70) NL pseudopotentials 0.33 Mb ( 107, 204) Each V/rho on FFT grid 0.22 Mb ( 14400) Each G-vector array 0.04 Mb ( 4974) G-vector shells 0.02 Mb ( 2316) Largest temporary arrays est. size (Mb) dimensions Auxiliary wavefunctions 0.91 Mb ( 214, 280) Each subspace H/S matrix 0.07 Mb ( 70, 70) Each matrix 0.44 Mb ( 204, 2, 70) Arrays for rho mixing 1.76 Mb ( 14400, 8) Initial potential from superposition of free atoms starting charge 57.99345, renormalised to 58.00000 Starting wfc are 96 randomized atomic wfcs total cpu time spent up to now is 5.7 secs per-process dynamical memory: 48.7 Mb Self-consistent Calculation iteration # 1 ecut= 48.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.00E-02, avg # of iterations = 2.3 total cpu time spent up to now is 11.7 secs total energy = -560.59066188 Ry Harris-Foulkes estimate = -564.82353974 Ry estimated scf accuracy < 4.87356942 Ry iteration # 2 ecut= 48.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 8.40E-03, avg # of iterations = 6.0 total cpu time spent up to now is 23.0 secs total energy = -557.75048584 Ry Harris-Foulkes estimate = -583.20749311 Ry estimated scf accuracy < 120.30268379 Ry iteration # 3 ecut= 48.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 8.40E-03, avg # of iterations = 6.4 total cpu time spent up to now is 34.5 secs total energy = -564.56459056 Ry Harris-Foulkes estimate = -564.79711656 Ry estimated scf accuracy < 3.64163055 Ry iteration # 4 ecut= 48.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 6.28E-03, avg # of iterations = 1.2 total cpu time spent up to now is 39.5 secs total energy = -564.34199544 Ry Harris-Foulkes estimate = -564.60491346 Ry estimated scf accuracy < 1.99038798 Ry iteration # 5 ecut= 48.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.43E-03, avg # of iterations = 3.1 total cpu time spent up to now is 45.8 secs total energy = -564.45355066 Ry Harris-Foulkes estimate = -564.45991233 Ry estimated scf accuracy < 0.12932604 Ry iteration # 6 ecut= 48.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.23E-04, avg # of iterations = 7.4 total cpu time spent up to now is 56.1 secs total energy = -564.48491926 Ry Harris-Foulkes estimate = -564.48486359 Ry estimated scf accuracy < 0.00665361 Ry iteration # 7 ecut= 48.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.15E-05, avg # of iterations = 4.6 total cpu time spent up to now is 63.7 secs total energy = -564.48300682 Ry Harris-Foulkes estimate = -564.48598477 Ry estimated scf accuracy < 0.01498422 Ry iteration # 8 ecut= 48.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.15E-05, avg # of iterations = 3.2 total cpu time spent up to now is 70.0 secs total energy = -564.48412999 Ry Harris-Foulkes estimate = -564.48417308 Ry estimated scf accuracy < 0.00026005 Ry iteration # 9 ecut= 48.00 Ry beta=0.70 Davidson diagonalization with overlap c_bands: 1 eigenvalues not converged ethr = 4.48E-07, avg # of iterations = 5.4 total cpu time spent up to now is 78.6 secs total energy = -564.48421091 Ry Harris-Foulkes estimate = -564.48420881 Ry estimated scf accuracy < 0.00001358 Ry iteration # 10 ecut= 48.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.34E-08, avg # of iterations = 3.9 total cpu time spent up to now is 86.4 secs total energy = -564.48419341 Ry Harris-Foulkes estimate = -564.48421774 Ry estimated scf accuracy < 0.00010705 Ry iteration # 11 ecut= 48.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.34E-08, avg # of iterations = 4.5 total cpu time spent up to now is 94.7 secs total energy = -564.48420674 Ry Harris-Foulkes estimate = -564.48420968 Ry estimated scf accuracy < 0.00001669 Ry iteration # 12 ecut= 48.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.34E-08, avg # of iterations = 2.6 total cpu time spent up to now is 100.3 secs total energy = -564.48420782 Ry Harris-Foulkes estimate = -564.48420791 Ry estimated scf accuracy < 0.00000029 Ry iteration # 13 ecut= 48.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 5.04E-10, avg # of iterations = 4.5 total cpu time spent up to now is 108.6 secs total energy = -564.48420807 Ry Harris-Foulkes estimate = -564.48420816 Ry estimated scf accuracy < 0.00000070 Ry iteration # 14 ecut= 48.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 5.04E-10, avg # of iterations = 2.3 total cpu time spent up to now is 114.1 secs total energy = -564.48420807 Ry Harris-Foulkes estimate = -564.48420810 Ry estimated scf accuracy < 0.00000011 Ry iteration # 15 ecut= 48.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.92E-10, avg # of iterations = 3.4 total cpu time spent up to now is 120.7 secs total energy = -564.48420809 Ry Harris-Foulkes estimate = -564.48420809 Ry estimated scf accuracy < 0.00000002 Ry iteration # 16 ecut= 48.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.67E-11, avg # of iterations = 2.4 total cpu time spent up to now is 126.2 secs End of self-consistent calculation k = 0.0000 0.0000 0.0000 ( 3645 PWs) bands (ev): -49.3639 -49.3639 -49.1845 -49.1845 -47.1533 -47.1533 -47.1356 -47.1356 -23.9033 -23.9033 -23.6084 -23.6084 -23.1827 -23.1827 -22.9100 -22.9100 -22.8210 -22.8210 -22.6018 -22.6018 -21.4739 -21.4739 -21.4003 -21.4003 -13.7844 -13.7844 -13.7584 -13.7584 -13.6286 -13.6286 -13.6072 -13.6072 4.2183 4.2183 5.9494 5.9494 8.9726 8.9726 10.3255 10.3255 11.5643 11.5643 11.6330 11.6330 12.4584 12.4584 12.5281 12.5281 13.0131 13.0131 13.3972 13.3972 13.8953 13.8953 13.9753 13.9753 14.5059 14.5059 15.5475 15.5475 15.6609 15.6609 16.2208 16.2208 16.6632 16.6632 16.7608 16.7609 17.2266 17.2267 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 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 k = 0.0000 0.0000 0.1283 ( 3618 PWs) bands (ev): -49.3639 -49.3639 -49.1844 -49.1844 -47.1534 -47.1534 -47.1355 -47.1355 -23.9033 -23.9033 -23.6084 -23.6084 -23.1827 -23.1827 -22.9100 -22.9100 -22.8210 -22.8210 -22.6018 -22.6018 -21.4724 -21.4724 -21.4014 -21.4014 -13.7817 -13.7817 -13.7587 -13.7587 -13.6282 -13.6282 -13.6096 -13.6096 4.3821 4.3821 5.6670 5.6670 9.1617 9.1617 10.1313 10.1313 11.5842 11.5842 11.6519 11.6519 12.5311 12.5311 12.6351 12.6351 13.0114 13.0114 13.6432 13.6432 13.8273 13.8273 13.8946 13.8946 13.9709 13.9709 15.6816 15.6816 15.7891 15.7891 16.5881 16.5881 16.6929 16.6929 16.8579 16.8579 17.0388 17.0388 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 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 0.0000-0.2566 ( 3654 PWs) bands (ev): -49.3639 -49.3639 -49.1845 -49.1845 -47.1535 -47.1535 -47.1354 -47.1354 -23.9033 -23.9033 -23.6084 -23.6084 -23.1827 -23.1827 -22.9100 -22.9100 -22.8210 -22.8210 -22.6018 -22.6018 -21.4713 -21.4713 -21.4030 -21.4030 -13.7796 -13.7796 -13.7591 -13.7591 -13.6280 -13.6280 -13.6125 -13.6125 4.6523 4.6523 5.2883 5.2883 9.6247 9.6247 9.6349 9.6349 11.6057 11.6057 11.6715 11.6715 12.5346 12.5346 13.0378 13.0378 13.1714 13.1714 13.3048 13.3048 13.6975 13.6975 13.8065 13.8065 13.8402 13.8402 15.9313 15.9313 16.0044 16.0044 16.3302 16.3302 16.4758 16.4758 16.7713 16.7713 17.2170 17.2170 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 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 0.1250-0.0000 ( 3637 PWs) bands (ev): -49.3570 -49.3570 -49.1912 -49.1912 -47.1522 -47.1522 -47.1358 -47.1358 -23.8891 -23.8891 -23.6147 -23.6147 -23.1630 -23.1630 -22.9114 -22.9114 -22.8314 -22.8314 -22.6264 -22.6264 -21.4731 -21.4731 -21.4054 -21.4054 -13.7855 -13.7855 -13.7653 -13.7653 -13.6408 -13.6408 -13.6094 -13.6094 4.4065 4.4065 6.0602 6.0602 9.1577 9.1577 10.4317 10.4317 11.3271 11.3271 11.6400 11.6400 12.1594 12.1594 12.6447 12.6447 12.9814 12.9814 13.4528 13.4528 13.8137 13.8137 14.0481 14.0481 14.5454 14.5454 15.2813 15.2813 15.3769 15.3769 16.2793 16.2793 16.4113 16.4113 16.6915 16.6915 16.8527 16.8527 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 0.0000 0.0000 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 0.1250 0.1283 ( 3627 PWs) bands (ev): -49.3570 -49.3570 -49.1912 -49.1912 -47.1523 -47.1523 -47.1357 -47.1357 -23.8891 -23.8891 -23.6147 -23.6147 -23.1629 -23.1629 -22.9115 -22.9115 -22.8314 -22.8314 -22.6264 -22.6264 -21.4719 -21.4719 -21.4064 -21.4064 -13.7838 -13.7838 -13.7654 -13.7654 -13.6404 -13.6404 -13.6114 -13.6114 4.5618 4.5618 5.8017 5.8017 9.3169 9.3169 10.2444 10.2444 11.3466 11.3466 11.6732 11.6732 12.2819 12.2819 12.6417 12.6417 13.0139 13.0139 13.5797 13.5797 13.6620 13.6620 13.7216 13.7216 14.5695 14.5695 15.4405 15.4405 15.5848 15.5848 16.4221 16.4221 16.4314 16.4314 16.5705 16.5705 16.9597 16.9599 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 0.0000 0.0000 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 0.1250-0.2566 ( 3616 PWs) bands (ev): -49.3570 -49.3570 -49.1912 -49.1912 -47.1524 -47.1524 -47.1357 -47.1357 -23.8891 -23.8891 -23.6147 -23.6147 -23.1629 -23.1629 -22.9115 -22.9115 -22.8314 -22.8314 -22.6264 -22.6264 -21.4707 -21.4707 -21.4074 -21.4074 -13.7822 -13.7822 -13.7655 -13.7655 -13.6399 -13.6399 -13.6133 -13.6133 4.8119 4.8119 5.4554 5.4554 9.6859 9.6859 9.8169 9.8169 11.3930 11.3930 11.7091 11.7091 12.4503 12.4503 12.6386 12.6386 13.1233 13.1233 13.2294 13.2294 13.5593 13.5593 13.8060 13.8060 14.5618 14.5618 15.7357 15.7357 15.8070 15.8070 16.0398 16.0398 16.3619 16.3619 16.6803 16.6803 17.0448 17.0448 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 0.0000 0.0000 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 0.2500-0.0000 ( 3615 PWs) bands (ev): -49.3373 -49.3373 -49.2104 -49.2104 -47.1493 -47.1493 -47.1368 -47.1368 -23.8493 -23.8493 -23.6354 -23.6354 -23.1057 -23.1057 -22.9143 -22.9143 -22.8572 -22.8572 -22.6952 -22.6952 -21.4703 -21.4703 -21.4186 -21.4186 -13.8040 -13.8040 -13.7694 -13.7694 -13.6666 -13.6666 -13.6146 -13.6146 4.9372 4.9372 6.3388 6.3388 9.5960 9.5960 10.4464 10.4464 10.8477 10.8477 11.6574 11.6574 11.7586 11.7586 12.9354 12.9354 12.9821 12.9821 13.3634 13.3634 13.5399 13.5399 14.1862 14.1862 14.4114 14.4114 14.9665 14.9665 15.0670 15.0670 15.7121 15.7121 16.2555 16.2555 16.4410 16.4410 16.5737 16.5737 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 0.3257 0.3257 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 0.2500 0.1283 ( 3627 PWs) bands (ev): -49.3373 -49.3373 -49.2104 -49.2104 -47.1494 -47.1494 -47.1367 -47.1367 -23.8493 -23.8493 -23.6354 -23.6354 -23.1057 -23.1057 -22.9143 -22.9143 -22.8572 -22.8572 -22.6952 -22.6952 -21.4696 -21.4696 -21.4195 -21.4195 -13.8040 -13.8040 -13.7694 -13.7694 -13.6658 -13.6658 -13.6157 -13.6157 5.0668 5.0668 6.1531 6.1531 9.5771 9.5771 10.4972 10.4972 10.7250 10.7250 11.7207 11.7207 11.8176 11.8176 12.9529 12.9529 13.0215 13.0215 13.2574 13.2574 13.5512 13.5512 13.8037 13.8037 14.9699 14.9699 15.0820 15.0820 15.2172 15.2172 15.8495 15.8495 16.1353 16.1353 16.2375 16.2375 16.5080 16.5080 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 0.0000 0.0000 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 0.2500-0.2566 ( 3650 PWs) bands (ev): -49.3373 -49.3373 -49.2104 -49.2104 -47.1495 -47.1495 -47.1367 -47.1367 -23.8493 -23.8493 -23.6354 -23.6354 -23.1057 -23.1057 -22.9143 -22.9143 -22.8572 -22.8572 -22.6952 -22.6952 -21.4689 -21.4689 -21.4205 -21.4205 -13.8041 -13.8041 -13.7695 -13.7695 -13.6651 -13.6651 -13.6168 -13.6168 5.2613 5.2613 5.9021 5.9021 9.6200 9.6200 10.3280 10.3280 10.7743 10.7743 11.7751 11.7751 11.8869 11.8869 12.9417 12.9417 13.1115 13.1115 13.1633 13.1633 13.2640 13.2640 13.9949 13.9949 15.2119 15.2119 15.3038 15.3038 15.3468 15.3468 15.5713 15.5713 16.1654 16.1654 16.3669 16.3669 16.5634 16.5634 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 0.0000 0.0000 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 0.3750-0.0000 ( 3616 PWs) bands (ev): -49.3080 -49.3080 -49.2393 -49.2393 -47.1455 -47.1455 -47.1387 -47.1387 -23.7917 -23.7917 -23.6738 -23.6738 -23.0176 -23.0176 -22.9142 -22.9142 -22.8862 -22.8862 -22.7947 -22.7947 -21.4637 -21.4637 -21.4359 -21.4359 -13.8208 -13.8208 -13.7904 -13.7904 -13.6688 -13.6688 -13.6279 -13.6279 5.6932 5.6932 6.5847 6.5847 9.6460 9.6460 9.8090 9.8090 10.9916 10.9916 11.7744 11.7744 11.9725 11.9725 12.7923 12.7923 13.0156 13.0156 13.4747 13.4747 13.4963 13.4963 13.8317 13.8317 13.9845 13.9845 14.6176 14.6176 15.2592 15.2592 15.4514 15.4514 15.7542 15.7542 15.8467 15.8467 16.8297 16.8297 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 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 0.3750 0.1283 ( 3636 PWs) bands (ev): -49.3080 -49.3080 -49.2393 -49.2393 -47.1455 -47.1455 -47.1387 -47.1387 -23.7917 -23.7917 -23.6738 -23.6738 -23.0176 -23.0176 -22.9142 -22.9142 -22.8862 -22.8862 -22.7947 -22.7947 -21.4635 -21.4635 -21.4364 -21.4364 -13.8213 -13.8213 -13.7910 -13.7910 -13.6678 -13.6678 -13.6281 -13.6281 5.7808 5.7808 6.5142 6.5142 9.3560 9.3560 9.9006 9.9006 11.0640 11.0640 11.7664 11.7664 12.0393 12.0393 12.7477 12.7477 13.0290 13.0290 13.3062 13.3062 13.4737 13.4737 14.0059 14.0059 14.5526 14.5526 14.6582 14.6582 15.2878 15.2878 15.3716 15.3716 15.6839 15.6839 15.7490 15.7490 16.4096 16.4096 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 0.0000 0.0000 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 0.3750-0.2566 ( 3634 PWs) bands (ev): -49.3080 -49.3080 -49.2393 -49.2393 -47.1456 -47.1456 -47.1386 -47.1386 -23.7917 -23.7917 -23.6738 -23.6738 -23.0177 -23.0177 -22.9142 -22.9142 -22.8862 -22.8862 -22.7947 -22.7947 -21.4631 -21.4631 -21.4369 -21.4369 -13.8217 -13.8217 -13.7915 -13.7915 -13.6667 -13.6667 -13.6283 -13.6283 5.8984 5.8984 6.4109 6.4109 9.2031 9.2031 9.8588 9.8588 11.1347 11.1347 11.7600 11.7600 12.1219 12.1219 12.6908 12.6908 13.0764 13.0764 13.1704 13.1704 13.4351 13.4351 14.3802 14.3802 14.7302 14.7302 14.9783 14.9783 15.2761 15.2761 15.3292 15.3292 15.6777 15.6777 15.7842 15.7842 16.1250 16.1250 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 0.8279 0.8279 0.0000 0.0000 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 = 0.0000-0.5000 0.0000 ( 3632 PWs) bands (ev): -49.2736 -49.2736 -49.2736 -49.2736 -47.1417 -47.1417 -47.1417 -47.1417 -23.7288 -23.7288 -23.7288 -23.7288 -22.9158 -22.9158 -22.9158 -22.9158 -22.8989 -22.8989 -22.8989 -22.8989 -21.4522 -21.4522 -21.4522 -21.4522 -13.8160 -13.8160 -13.8160 -13.8160 -13.6490 -13.6490 -13.6490 -13.6490 6.3920 6.3920 6.3920 6.3920 9.4376 9.4376 9.4376 9.4376 11.6320 11.6320 11.6320 11.6320 12.3086 12.3086 12.3086 12.3086 13.2745 13.2745 13.2745 13.2745 13.6782 13.6782 13.6782 13.6782 14.0741 14.0741 14.0741 14.0741 15.3207 15.3207 15.3207 15.3207 15.5298 15.5298 15.5298 15.5298 17.2161 17.2161 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000-0.5000 0.1283 ( 3622 PWs) bands (ev): -49.2736 -49.2736 -49.2736 -49.2736 -47.1417 -47.1417 -47.1417 -47.1417 -23.7288 -23.7288 -23.7288 -23.7288 -22.9158 -22.9158 -22.9158 -22.9158 -22.8989 -22.8989 -22.8989 -22.8989 -21.4521 -21.4521 -21.4521 -21.4521 -13.8165 -13.8165 -13.8165 -13.8165 -13.6483 -13.6483 -13.6483 -13.6483 6.4220 6.4220 6.4220 6.4220 9.3024 9.3024 9.3024 9.3024 11.6873 11.6873 11.6873 11.6873 12.3412 12.3412 12.3412 12.3412 13.1111 13.1111 13.1111 13.1111 14.0527 14.0527 14.0527 14.0527 14.2075 14.2075 14.2075 14.2075 15.3004 15.3004 15.3004 15.3004 15.3364 15.3364 15.3364 15.3364 16.6938 16.6938 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000-0.5000-0.2566 ( 3632 PWs) bands (ev): -49.2736 -49.2736 -49.2736 -49.2736 -47.1417 -47.1417 -47.1417 -47.1417 -23.7288 -23.7288 -23.7288 -23.7288 -22.9158 -22.9158 -22.9158 -22.9158 -22.8989 -22.8989 -22.8989 -22.8989 -21.4522 -21.4522 -21.4522 -21.4522 -13.8172 -13.8172 -13.8172 -13.8172 -13.6477 -13.6477 -13.6477 -13.6477 6.4534 6.4534 6.4534 6.4534 9.1765 9.1765 9.1765 9.1765 11.7230 11.7230 11.7230 11.7230 12.3756 12.3756 12.3756 12.3756 13.0637 13.0637 13.0637 13.0637 14.0482 14.0482 14.0482 14.0482 14.7932 14.7932 14.7932 14.7932 15.1585 15.1585 15.1585 15.1585 15.3170 15.3170 15.3170 15.3170 16.0109 16.0109 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 0.0000 0.0000 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 = 0.1250 0.1250-0.0000 ( 3635 PWs) bands (ev): -49.3506 -49.3506 -49.1974 -49.1974 -47.1512 -47.1512 -47.1361 -47.1361 -23.8791 -23.8791 -23.6224 -23.6224 -23.1442 -23.1442 -22.9100 -22.9100 -22.8486 -22.8486 -22.6394 -22.6394 -21.4727 -21.4727 -21.4102 -21.4102 -13.7870 -13.7870 -13.7710 -13.7710 -13.6522 -13.6522 -13.6131 -13.6131 4.5865 4.5865 6.1640 6.1640 9.3396 9.3396 10.5608 10.5608 11.1637 11.1637 11.6192 11.6192 11.9705 11.9705 12.7284 12.7284 12.9188 12.9188 13.4246 13.4246 13.5310 13.5310 13.9881 13.9881 14.6591 14.6591 15.1896 15.1896 15.3780 15.3780 15.6977 15.6977 16.3669 16.3669 16.6559 16.6559 16.9717 16.9719 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 0.0000 0.0000 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 = 0.1250 0.1250 0.1283 ( 3634 PWs) bands (ev): -49.3506 -49.3506 -49.1974 -49.1974 -47.1513 -47.1513 -47.1360 -47.1360 -23.8791 -23.8791 -23.6224 -23.6224 -23.1442 -23.1442 -22.9101 -22.9101 -22.8486 -22.8486 -22.6394 -22.6394 -21.4717 -21.4717 -21.4111 -21.4111 -13.7860 -13.7860 -13.7710 -13.7710 -13.6516 -13.6516 -13.6148 -13.6148 4.7339 4.7339 5.9269 5.9269 9.4718 9.4718 10.3753 10.3753 11.1987 11.1987 11.6351 11.6351 12.0550 12.0550 12.7177 12.7177 12.9781 12.9781 13.3238 13.3238 13.5793 13.5793 13.7886 13.7886 14.7585 14.7585 15.0690 15.0690 15.6579 15.6579 16.0313 16.0313 16.3820 16.3820 16.4510 16.4510 16.8667 16.8667 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 0.0000 0.0000 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 = 0.1250 0.1250-0.2566 ( 3634 PWs) bands (ev): -49.3506 -49.3506 -49.1974 -49.1974 -47.1514 -47.1514 -47.1359 -47.1359 -23.8791 -23.8791 -23.6224 -23.6224 -23.1442 -23.1442 -22.9101 -22.9101 -22.8486 -22.8486 -22.6394 -22.6394 -21.4706 -21.4706 -21.4122 -21.4122 -13.7851 -13.7851 -13.7709 -13.7709 -13.6511 -13.6511 -13.6165 -13.6165 4.9666 4.9666 5.6092 5.6092 9.7698 9.7698 9.9931 9.9931 11.2769 11.2769 11.6515 11.6515 12.1686 12.1686 12.7227 12.7227 12.8327 12.8327 13.2578 13.2578 13.6568 13.6568 13.7745 13.7745 14.7553 14.7553 15.2477 15.2477 15.6842 15.6842 16.0289 16.0289 16.3076 16.3076 16.6996 16.6996 16.9020 16.9020 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 0.0000 0.0000 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 = 0.1250 0.2500-0.0000 ( 3641 PWs) bands (ev): -49.3323 -49.3323 -49.2151 -49.2151 -47.1485 -47.1485 -47.1369 -47.1369 -23.8493 -23.8493 -23.6468 -23.6468 -23.0946 -23.0946 -22.9022 -22.9022 -22.8903 -22.8903 -22.6794 -22.6794 -21.4706 -21.4706 -21.4230 -21.4230 -13.8076 -13.8076 -13.7700 -13.7700 -13.6788 -13.6788 -13.6201 -13.6201 5.0919 5.0919 6.4219 6.4219 9.7697 9.7697 10.6202 10.6202 10.7790 10.7790 11.5851 11.5851 11.7047 11.7047 12.6395 12.6395 12.9710 12.9710 13.0943 13.0943 13.4879 13.4879 14.0009 14.0009 14.5256 14.5256 15.0181 15.0181 15.2388 15.2388 15.3154 15.3154 16.2032 16.2032 16.4075 16.4075 16.6252 16.6252 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 0.0001 0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1250 0.2500 0.1283 ( 3631 PWs) bands (ev): -49.3323 -49.3323 -49.2151 -49.2151 -47.1485 -47.1485 -47.1368 -47.1368 -23.8493 -23.8493 -23.6468 -23.6468 -23.0946 -23.0946 -22.9022 -22.9022 -22.8903 -22.8903 -22.6794 -22.6794 -21.4698 -21.4698 -21.4236 -21.4236 -13.8076 -13.8076 -13.7700 -13.7700 -13.6778 -13.6778 -13.6210 -13.6210 5.2156 5.2156 6.2494 6.2494 9.7546 9.7546 10.5826 10.5826 10.7351 10.7351 11.5934 11.5934 11.7431 11.7431 12.8017 12.8017 12.9080 12.9080 13.0756 13.0756 13.5982 13.5982 13.7750 13.7750 14.6018 14.6018 15.0033 15.0033 15.3561 15.3561 15.7162 15.7162 16.2087 16.2087 16.2682 16.2682 16.4530 16.4530 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 0.0000 0.0000 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 = 0.1250 0.2500-0.2566 ( 3636 PWs) bands (ev): -49.3323 -49.3323 -49.2151 -49.2151 -47.1486 -47.1486 -47.1368 -47.1368 -23.8493 -23.8493 -23.6468 -23.6468 -23.0946 -23.0946 -22.9022 -22.9022 -22.8903 -22.8903 -22.6794 -22.6794 -21.4690 -21.4690 -21.4244 -21.4244 -13.8077 -13.8077 -13.7701 -13.7701 -13.6769 -13.6769 -13.6219 -13.6219 5.4002 5.4002 6.0155 6.0155 9.7973 9.7973 10.3759 10.3759 10.8148 10.8148 11.6060 11.6060 11.7860 11.7860 12.7047 12.7047 12.9683 12.9683 13.2802 13.2802 13.3895 13.3895 13.8650 13.8650 14.7403 14.7403 14.9889 14.9889 15.3520 15.3520 15.8830 15.8830 16.0943 16.0943 16.4574 16.4574 16.4928 16.4928 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 0.0000 0.0000 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 = 0.1250 0.3750-0.0000 ( 3618 PWs) bands (ev): -49.3052 -49.3052 -49.2417 -49.2417 -47.1449 -47.1449 -47.1385 -47.1385 -23.8021 -23.8021 -23.6891 -23.6891 -23.0335 -23.0335 -22.9377 -22.9377 -22.8755 -22.8755 -22.7435 -22.7435 -21.4647 -21.4647 -21.4392 -21.4392 -13.8271 -13.8271 -13.7847 -13.7847 -13.6849 -13.6849 -13.6318 -13.6318 5.8050 5.8050 6.6404 6.6404 9.7836 9.7836 9.9720 9.9720 10.9567 10.9567 11.8412 11.8412 11.9133 11.9133 12.2275 12.2275 12.9661 12.9661 13.1518 13.1518 13.6342 13.6342 13.8659 13.8659 14.0001 14.0001 14.5957 14.5957 15.2894 15.2894 15.4540 15.4540 15.8023 15.8023 15.9522 15.9522 16.8195 16.8195 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 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 = 0.1250 0.3750 0.1283 ( 3628 PWs) bands (ev): -49.3052 -49.3052 -49.2417 -49.2417 -47.1449 -47.1449 -47.1385 -47.1385 -23.8021 -23.8021 -23.6891 -23.6891 -23.0335 -23.0335 -22.9377 -22.9377 -22.8755 -22.8755 -22.7435 -22.7435 -21.4645 -21.4645 -21.4395 -21.4395 -13.8275 -13.8275 -13.7853 -13.7853 -13.6839 -13.6839 -13.6320 -13.6320 5.8899 5.8899 6.5705 6.5705 9.5521 9.5521 9.9368 9.9368 11.1153 11.1153 11.7727 11.7727 11.9522 11.9522 12.3540 12.3540 12.9585 12.9585 13.2425 13.2425 13.4728 13.4728 13.9337 13.9337 14.2152 14.2152 14.7865 14.7865 15.1062 15.1062 15.5585 15.5585 15.8194 15.8194 15.9125 15.9125 16.4388 16.4388 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 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 = 0.1250 0.3750-0.2566 ( 3618 PWs) bands (ev): -49.3052 -49.3052 -49.2417 -49.2417 -47.1449 -47.1449 -47.1385 -47.1385 -23.8021 -23.8021 -23.6891 -23.6891 -23.0335 -23.0335 -22.9377 -22.9377 -22.8755 -22.8755 -22.7435 -22.7435 -21.4641 -21.4641 -21.4398 -21.4398 -13.8277 -13.8277 -13.7858 -13.7858 -13.6828 -13.6828 -13.6321 -13.6321 6.0056 6.0056 6.4676 6.4676 9.4113 9.4113 9.8478 9.8478 11.2534 11.2534 11.6863 11.6863 12.0167 12.0167 12.4309 12.4309 13.1003 13.1003 13.1821 13.1821 13.3385 13.3385 14.2241 14.2241 14.2564 14.2564 14.8516 14.8516 15.1835 15.1835 15.5155 15.5155 15.8353 15.8353 15.9469 15.9469 16.1839 16.1839 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 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 = 0.1250-0.5000 0.0000 ( 3626 PWs) bands (ev): -49.2734 -49.2734 -49.2734 -49.2734 -47.1413 -47.1413 -47.1413 -47.1413 -23.7455 -23.7455 -23.7438 -23.7438 -22.9858 -22.9858 -22.9788 -22.9788 -22.8204 -22.8204 -22.8147 -22.8147 -21.4543 -21.4543 -21.4541 -21.4541 -13.8326 -13.8326 -13.7992 -13.7992 -13.6770 -13.6770 -13.6412 -13.6412 6.4542 6.4542 6.4549 6.4549 9.5639 9.5639 9.6248 9.6248 11.5651 11.5651 11.5656 11.5656 12.1616 12.1616 12.1637 12.1637 13.0243 13.0243 13.0488 13.0488 13.7161 13.7161 13.7296 13.7296 14.0668 14.0668 14.1090 14.1090 15.3718 15.3718 15.3732 15.3732 15.6713 15.6713 15.7097 15.7097 17.2128 17.2128 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1250-0.5000 0.1283 ( 3628 PWs) bands (ev): -49.2734 -49.2734 -49.2734 -49.2734 -47.1413 -47.1413 -47.1413 -47.1413 -23.7455 -23.7455 -23.7438 -23.7438 -22.9858 -22.9858 -22.9788 -22.9788 -22.8204 -22.8204 -22.8147 -22.8147 -21.4543 -21.4543 -21.4541 -21.4541 -13.8329 -13.8329 -13.7999 -13.7999 -13.6763 -13.6763 -13.6409 -13.6409 6.4807 6.4807 6.4833 6.4833 9.4165 9.4165 9.4657 9.4657 11.6896 11.6896 11.7000 11.7000 12.1528 12.1528 12.1532 12.1532 13.0447 13.0447 13.0672 13.0672 13.7169 13.7169 13.7344 13.7344 14.3283 14.3283 14.3315 14.3315 15.2213 15.2213 15.2423 15.2423 15.6615 15.6615 15.6966 15.6966 16.7427 16.7428 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 0.9954 0.9954 0.9942 0.9942 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1250-0.5000-0.2566 ( 3624 PWs) bands (ev): -49.2734 -49.2734 -49.2734 -49.2734 -47.1413 -47.1413 -47.1413 -47.1413 -23.7455 -23.7455 -23.7438 -23.7438 -22.9858 -22.9858 -22.9788 -22.9788 -22.8204 -22.8204 -22.8147 -22.8147 -21.4543 -21.4543 -21.4540 -21.4540 -13.8332 -13.8332 -13.8005 -13.8005 -13.6756 -13.6756 -13.6405 -13.6405 6.5084 6.5084 6.5130 6.5130 9.2839 9.2839 9.3237 9.3237 11.7726 11.7726 11.7902 11.7902 12.1723 12.1723 12.1737 12.1737 13.0610 13.0610 13.0883 13.0883 13.7242 13.7242 13.7431 13.7431 14.5938 14.5938 14.6456 14.6456 15.1207 15.1207 15.1855 15.1855 15.6161 15.6161 15.6597 15.6597 16.2923 16.2923 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 0.0000 0.0000 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 = 0.2500 0.2500-0.0000 ( 3629 PWs) bands (ev): -49.3182 -49.3182 -49.2285 -49.2285 -47.1462 -47.1462 -47.1373 -47.1373 -23.8438 -23.8438 -23.6801 -23.6801 -23.0722 -23.0722 -22.9504 -22.9504 -22.8627 -22.8627 -22.6665 -22.6665 -21.4700 -21.4700 -21.4337 -21.4337 -13.8226 -13.8226 -13.7679 -13.7679 -13.7055 -13.7055 -13.6315 -13.6315 5.5200 5.5200 6.6206 6.6206 10.1359 10.1359 10.6171 10.6171 11.0647 11.0647 11.1253 11.1253 11.6660 11.6660 12.0768 12.0768 12.9058 12.9058 12.9538 12.9538 13.4734 13.4734 13.7930 13.7930 14.3291 14.3291 14.8863 14.8863 15.2176 15.2176 15.3658 15.3658 16.1356 16.1356 16.1859 16.1859 16.8207 16.8207 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 0.9951 0.9951 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 = 0.2500 0.2500 0.1283 ( 3633 PWs) bands (ev): -49.3182 -49.3182 -49.2285 -49.2285 -47.1462 -47.1462 -47.1372 -47.1372 -23.8438 -23.8438 -23.6801 -23.6801 -23.0722 -23.0722 -22.9503 -22.9503 -22.8627 -22.8627 -22.6665 -22.6665 -21.4695 -21.4695 -21.4343 -21.4343 -13.8226 -13.8226 -13.7683 -13.7683 -13.7044 -13.7044 -13.6323 -13.6323 5.6259 5.6259 6.4878 6.4878 10.1733 10.1733 10.3324 10.3324 11.0586 11.0586 11.1875 11.1875 11.7010 11.7010 12.3180 12.3180 12.8439 12.8439 13.1247 13.1247 13.5045 13.5045 13.7565 13.7565 14.1495 14.1495 14.6854 14.6854 15.5713 15.5713 15.6354 15.6354 16.1202 16.1202 16.2150 16.2150 16.3577 16.3577 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 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 = 0.2500 0.2500-0.2566 ( 3626 PWs) bands (ev): -49.3182 -49.3182 -49.2285 -49.2285 -47.1462 -47.1462 -47.1372 -47.1372 -23.8438 -23.8438 -23.6801 -23.6801 -23.0722 -23.0722 -22.9503 -22.9503 -22.8627 -22.8627 -22.6665 -22.6665 -21.4690 -21.4690 -21.4347 -21.4347 -13.8227 -13.8227 -13.7687 -13.7687 -13.7033 -13.7033 -13.6328 -13.6328 5.7816 5.7816 6.3042 6.3042 10.1688 10.1688 10.2215 10.2215 11.0376 11.0376 11.1315 11.1315 11.7328 11.7328 12.4621 12.4621 13.0447 13.0447 13.1924 13.1924 13.4277 13.4277 13.7197 13.7197 14.1476 14.1476 14.5911 14.5911 15.5882 15.5882 15.9041 15.9041 16.0515 16.0515 16.2651 16.2651 16.2858 16.2858 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 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 = 0.2500 0.3750-0.0000 ( 3607 PWs) bands (ev): -49.2973 -49.2973 -49.2487 -49.2487 -47.1432 -47.1432 -47.1383 -47.1383 -23.8225 -23.8225 -23.7296 -23.7296 -23.0526 -23.0526 -23.0002 -23.0002 -22.7997 -22.7997 -22.6841 -22.6841 -21.4667 -21.4667 -21.4471 -21.4471 -13.8393 -13.8393 -13.7806 -13.7806 -13.7130 -13.7130 -13.6445 -13.6445 6.1044 6.1044 6.7699 6.7699 10.0172 10.0172 10.3210 10.3210 10.9707 10.9707 11.4411 11.4411 11.8019 11.8019 12.0052 12.0052 12.7513 12.7513 12.8704 12.8704 13.5979 13.5979 13.7270 13.7270 13.9526 13.9526 14.3958 14.3958 15.4881 15.4881 15.6247 15.6247 15.7864 15.7864 16.0968 16.0968 17.0446 17.0446 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 0.6039 0.6039 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500 0.3750 0.1283 ( 3615 PWs) bands (ev): -49.2973 -49.2973 -49.2487 -49.2487 -47.1432 -47.1432 -47.1383 -47.1383 -23.8225 -23.8225 -23.7296 -23.7296 -23.0526 -23.0526 -23.0002 -23.0002 -22.7997 -22.7997 -22.6841 -22.6841 -21.4665 -21.4665 -21.4474 -21.4474 -13.8393 -13.8393 -13.7810 -13.7810 -13.7124 -13.7124 -13.6448 -13.6448 6.1787 6.1787 6.7052 6.7052 9.8979 9.8979 10.0780 10.0780 11.1080 11.1080 11.6553 11.6553 11.8803 11.8803 11.9848 11.9848 12.8103 12.8103 13.0207 13.0207 13.4808 13.4808 13.7666 13.7666 13.8757 13.8757 14.3496 14.3496 15.4913 15.4913 15.7591 15.7591 15.8883 15.8883 16.0510 16.0510 16.5636 16.5636 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 0.9784 0.9784 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500 0.3750-0.2566 ( 3614 PWs) bands (ev): -49.2973 -49.2973 -49.2487 -49.2487 -47.1432 -47.1432 -47.1383 -47.1383 -23.8226 -23.8226 -23.7295 -23.7295 -23.0526 -23.0526 -23.0002 -23.0002 -22.7997 -22.7997 -22.6841 -22.6841 -21.4663 -21.4663 -21.4476 -21.4476 -13.8393 -13.8393 -13.7813 -13.7813 -13.7118 -13.7118 -13.6451 -13.6451 6.2845 6.2845 6.6082 6.6082 9.7554 9.7554 9.9623 9.9623 11.2629 11.2629 11.5696 11.5696 11.8939 11.8939 12.2048 12.2048 13.0442 13.0442 13.1426 13.1426 13.2273 13.2273 13.6981 13.6981 13.9800 13.9800 14.2412 14.2412 15.6126 15.6126 15.7767 15.7767 15.9360 15.9360 16.0902 16.0902 16.2452 16.2452 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500-0.5000 0.0000 ( 3624 PWs) bands (ev): -49.2728 -49.2728 -49.2728 -49.2728 -47.1404 -47.1404 -47.1404 -47.1404 -23.7831 -23.7831 -23.7809 -23.7809 -23.0348 -23.0348 -23.0295 -23.0295 -22.7348 -22.7348 -22.7310 -22.7310 -21.4594 -21.4594 -21.4590 -21.4590 -13.8457 -13.8457 -13.7932 -13.7932 -13.7077 -13.7077 -13.6518 -13.6518 6.6120 6.6120 6.6129 6.6129 9.8695 9.8695 9.9835 9.9835 11.2899 11.2899 11.2922 11.2922 12.0912 12.0912 12.0934 12.0934 12.7363 12.7363 12.8102 12.8102 13.5831 13.5831 13.6225 13.6225 14.0142 14.0142 14.0785 14.0785 15.5276 15.5276 15.5425 15.5425 15.9066 15.9066 15.9332 15.9332 17.4809 17.4811 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500-0.5000 0.1283 ( 3624 PWs) bands (ev): -49.2728 -49.2728 -49.2728 -49.2728 -47.1404 -47.1404 -47.1404 -47.1404 -23.7831 -23.7831 -23.7809 -23.7809 -23.0348 -23.0348 -23.0295 -23.0295 -22.7348 -22.7348 -22.7310 -22.7310 -21.4594 -21.4594 -21.4590 -21.4590 -13.8456 -13.8456 -13.7934 -13.7934 -13.7075 -13.7075 -13.6519 -13.6519 6.6289 6.6289 6.6312 6.6312 9.6999 9.6999 9.7834 9.7834 11.5363 11.5363 11.5650 11.5650 12.0379 12.0379 12.0384 12.0384 12.8387 12.8387 12.9164 12.9164 13.4835 13.4835 13.4861 13.4861 14.0887 14.0887 14.1139 14.1139 15.4943 15.4943 15.5031 15.5031 15.9306 15.9306 15.9646 15.9646 17.0737 17.0744 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500-0.5000-0.2566 ( 3624 PWs) bands (ev): -49.2728 -49.2728 -49.2728 -49.2728 -47.1404 -47.1404 -47.1404 -47.1404 -23.7831 -23.7831 -23.7809 -23.7809 -23.0348 -23.0348 -23.0295 -23.0295 -22.7348 -22.7348 -22.7310 -22.7310 -21.4593 -21.4593 -21.4590 -21.4590 -13.8456 -13.8456 -13.7935 -13.7935 -13.7073 -13.7073 -13.6519 -13.6519 6.6455 6.6455 6.6510 6.6510 9.5614 9.5614 9.6256 9.6256 11.7858 11.7858 11.8512 11.8512 11.9402 11.9402 11.9554 11.9554 13.0046 13.0046 13.1136 13.1136 13.2806 13.2806 13.2906 13.2906 14.1504 14.1504 14.1533 14.1533 15.4821 15.4821 15.4848 15.4848 15.9511 15.9511 15.9945 15.9945 16.7972 16.7972 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3750 0.3750-0.0000 ( 3623 PWs) bands (ev): -49.2857 -49.2857 -49.2594 -49.2594 -47.1411 -47.1411 -47.1385 -47.1385 -23.8325 -23.8325 -23.7792 -23.7792 -23.0616 -23.0616 -23.0402 -23.0402 -22.7246 -22.7246 -22.6579 -22.6579 -21.4674 -21.4674 -21.4568 -21.4568 -13.8486 -13.8486 -13.7995 -13.7995 -13.7166 -13.7166 -13.6614 -13.6614 6.4852 6.4852 6.8648 6.8648 10.0101 10.0101 10.3055 10.3055 11.1674 11.1674 11.2562 11.2562 11.7212 11.7212 12.0989 12.0989 12.6727 12.6727 12.8471 12.8471 13.4783 13.4783 13.6042 13.6042 13.9366 13.9366 14.1298 14.1298 15.5233 15.5233 15.5633 15.5633 15.9740 15.9740 16.2560 16.2560 17.4162 17.4162 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3750 0.3750 0.1283 ( 3616 PWs) bands (ev): -49.2857 -49.2857 -49.2594 -49.2594 -47.1411 -47.1411 -47.1385 -47.1385 -23.8325 -23.8325 -23.7792 -23.7792 -23.0616 -23.0616 -23.0402 -23.0402 -22.7246 -22.7246 -22.6579 -22.6579 -21.4672 -21.4672 -21.4569 -21.4569 -13.8483 -13.8483 -13.7991 -13.7991 -13.7168 -13.7168 -13.6618 -13.6618 6.5325 6.5325 6.8209 6.8209 9.8258 9.8258 10.2616 10.2616 11.0883 11.0883 11.6998 11.6998 11.8127 11.8127 12.0210 12.0210 12.7040 12.7040 12.9036 12.9036 13.3883 13.3883 13.6394 13.6394 13.8289 13.8289 14.0516 14.0516 15.5578 15.5578 15.5791 15.5791 16.0371 16.0371 16.2398 16.2398 16.9867 16.9867 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3750 0.3750-0.2566 ( 3618 PWs) bands (ev): -49.2857 -49.2857 -49.2594 -49.2594 -47.1411 -47.1411 -47.1385 -47.1385 -23.8325 -23.8325 -23.7792 -23.7792 -23.0616 -23.0616 -23.0402 -23.0402 -22.7246 -22.7246 -22.6579 -22.6579 -21.4670 -21.4670 -21.4570 -21.4570 -13.8480 -13.8480 -13.7988 -13.7988 -13.7170 -13.7170 -13.6622 -13.6622 6.6044 6.6044 6.7526 6.7526 9.6747 9.6747 10.2232 10.2232 11.1625 11.1625 11.7949 11.7949 11.9440 11.9440 12.0628 12.0628 12.8268 12.8268 12.9370 12.9370 13.2345 13.2345 13.6998 13.6998 13.7279 13.7279 13.9455 13.9455 15.5826 15.5826 15.6134 15.6134 16.1201 16.1201 16.2057 16.2057 16.7227 16.7227 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3750-0.5000 0.0000 ( 3606 PWs) bands (ev): -49.2723 -49.2723 -49.2723 -49.2723 -47.1394 -47.1394 -47.1394 -47.1394 -23.8187 -23.8187 -23.8173 -23.8173 -23.0601 -23.0601 -23.0573 -23.0573 -22.6737 -22.6737 -22.6719 -22.6719 -21.4642 -21.4642 -21.4639 -21.4639 -13.8504 -13.8504 -13.8143 -13.8143 -13.7097 -13.7097 -13.6712 -13.6712 6.7818 6.7818 6.7841 6.7841 9.9940 9.9940 10.0797 10.0797 11.2813 11.2813 11.2956 11.2956 11.9194 11.9194 11.9279 11.9279 12.8162 12.8162 12.8939 12.8939 13.4262 13.4262 13.4716 13.4716 13.9854 13.9854 14.0428 14.0428 15.4390 15.4390 15.4560 15.4560 16.1910 16.1910 16.1982 16.1982 17.8528 17.8529 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3750-0.5000 0.1283 ( 3620 PWs) bands (ev): -49.2723 -49.2723 -49.2723 -49.2723 -47.1394 -47.1394 -47.1394 -47.1394 -23.8187 -23.8187 -23.8173 -23.8173 -23.0601 -23.0601 -23.0573 -23.0573 -22.6737 -22.6737 -22.6719 -22.6719 -21.4643 -21.4643 -21.4640 -21.4640 -13.8501 -13.8501 -13.8139 -13.8139 -13.7102 -13.7102 -13.6717 -13.6717 6.7831 6.7831 6.7834 6.7834 9.8939 9.8939 9.9586 9.9586 11.4908 11.4908 11.5197 11.5197 11.9488 11.9488 11.9557 11.9557 12.7596 12.7596 12.8330 12.8330 13.3975 13.3975 13.4114 13.4114 13.9503 13.9503 13.9923 13.9923 15.4535 15.4535 15.4637 15.4637 16.1963 16.1963 16.2044 16.2044 17.6309 17.6311 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3750-0.5000-0.2566 ( 3624 PWs) bands (ev): -49.2723 -49.2723 -49.2723 -49.2723 -47.1394 -47.1394 -47.1394 -47.1394 -23.8187 -23.8187 -23.8173 -23.8173 -23.0601 -23.0601 -23.0574 -23.0574 -22.6737 -22.6737 -22.6719 -22.6719 -21.4643 -21.4643 -21.4640 -21.4640 -13.8497 -13.8497 -13.8135 -13.8135 -13.7107 -13.7107 -13.6721 -13.6721 6.7820 6.7820 6.7851 6.7851 9.8108 9.8108 9.8608 9.8608 11.7449 11.7449 11.7633 11.7633 11.9222 11.9222 11.9702 11.9702 12.6882 12.6882 12.7621 12.7621 13.3448 13.3448 13.3639 13.3639 13.9172 13.9172 13.9436 13.9436 15.4712 15.4712 15.4755 15.4755 16.2028 16.2028 16.2117 16.2117 17.4617 17.4617 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.5000-0.5000 0.0000 ( 3604 PWs) bands (ev): -49.2721 -49.2721 -49.2721 -49.2721 -47.1390 -47.1390 -47.1390 -47.1390 -23.8325 -23.8325 -23.8325 -23.8325 -23.0669 -23.0669 -23.0669 -23.0669 -22.6511 -22.6511 -22.6511 -22.6511 -21.4661 -21.4661 -21.4661 -21.4661 -13.8402 -13.8402 -13.8402 -13.8402 -13.6923 -13.6923 -13.6923 -13.6923 6.8584 6.8584 6.8584 6.8584 9.9839 9.9839 9.9839 9.9839 11.4673 11.4673 11.4673 11.4673 11.7527 11.7527 11.7527 11.7527 12.9791 12.9791 12.9791 12.9791 13.3818 13.3818 13.3818 13.3818 14.0339 14.0339 14.0339 14.0339 15.3446 15.3446 15.3446 15.3446 16.2887 16.2887 16.2887 16.2887 18.1761 18.1761 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.5000-0.5000 0.1283 ( 3608 PWs) bands (ev): -49.2721 -49.2721 -49.2721 -49.2721 -47.1390 -47.1390 -47.1390 -47.1390 -23.8325 -23.8325 -23.8325 -23.8325 -23.0669 -23.0669 -23.0669 -23.0669 -22.6511 -22.6511 -22.6511 -22.6511 -21.4661 -21.4661 -21.4661 -21.4661 -13.8396 -13.8396 -13.8396 -13.8396 -13.6929 -13.6929 -13.6929 -13.6929 6.8484 6.8484 6.8484 6.8484 9.9483 9.9483 9.9483 9.9483 11.6041 11.6041 11.6041 11.6041 11.8363 11.8363 11.8363 11.8363 12.7991 12.7991 12.7991 12.7991 13.3718 13.3718 13.3718 13.3718 14.0048 14.0048 14.0048 14.0048 15.3749 15.3749 15.3749 15.3749 16.2873 16.2873 16.2873 16.2873 18.0804 18.0804 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.5000-0.5000-0.2566 ( 3624 PWs) bands (ev): -49.2721 -49.2721 -49.2721 -49.2721 -47.1390 -47.1390 -47.1390 -47.1390 -23.8325 -23.8325 -23.8325 -23.8325 -23.0669 -23.0669 -23.0669 -23.0669 -22.6511 -22.6511 -22.6511 -22.6511 -21.4663 -21.4663 -21.4663 -21.4663 -13.8391 -13.8391 -13.8391 -13.8391 -13.6936 -13.6936 -13.6936 -13.6936 6.8385 6.8385 6.8385 6.8385 9.9149 9.9149 9.9149 9.9149 11.7978 11.7978 11.7978 11.7978 11.9159 11.9159 11.9159 11.9159 12.5673 12.5673 12.5673 12.5673 13.3625 13.3625 13.3625 13.3625 13.9754 13.9754 13.9754 13.9754 15.4050 15.4050 15.4050 15.4050 16.2859 16.2859 16.2859 16.2859 17.9835 17.9835 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 the Fermi energy is 14.4015 ev ! total energy = -564.48420809 Ry Harris-Foulkes estimate = -564.48420809 Ry estimated scf accuracy < 6.1E-10 Ry The total energy is the sum of the following terms: one-electron contribution = -208.18545853 Ry hartree contribution = 128.97885227 Ry xc contribution = -136.60707345 Ry ewald contribution = -348.67043418 Ry smearing contrib. (-TS) = -0.00009420 Ry convergence has been achieved in 16 iterations Writing output data file HfVSi.save init_run : 2.49s CPU 2.71s WALL ( 1 calls) electrons : 114.91s CPU 120.62s WALL ( 1 calls) Called by init_run: wfcinit : 1.91s CPU 1.97s WALL ( 1 calls) potinit : 0.08s CPU 0.08s WALL ( 1 calls) Called by electrons: c_bands : 94.68s CPU 96.23s WALL ( 16 calls) sum_band : 17.00s CPU 19.01s WALL ( 16 calls) v_of_rho : 0.17s CPU 0.16s WALL ( 17 calls) v_h : 0.02s CPU 0.01s WALL ( 17 calls) v_xc : 0.15s CPU 0.15s WALL ( 17 calls) newd : 3.04s CPU 5.32s WALL ( 17 calls) mix_rho : 0.09s CPU 0.09s WALL ( 16 calls) Called by c_bands: init_us_2 : 0.32s CPU 0.28s WALL ( 1485 calls) cegterg : 90.17s CPU 91.37s WALL ( 720 calls) Called by sum_band: sum_band:bec : 4.84s CPU 4.80s WALL ( 720 calls) addusdens : 2.14s CPU 3.98s WALL ( 16 calls) Called by *egterg: h_psi : 44.55s CPU 45.39s WALL ( 3600 calls) s_psi : 5.39s CPU 5.37s WALL ( 3600 calls) g_psi : 0.08s CPU 0.11s WALL ( 2835 calls) cdiaghg : 32.65s CPU 32.91s WALL ( 3555 calls) cegterg:over : 3.35s CPU 3.30s WALL ( 2835 calls) cegterg:upda : 2.55s CPU 2.71s WALL ( 2835 calls) cegterg:last : 0.94s CPU 0.95s WALL ( 748 calls) cdiaghg:chol : 1.80s CPU 1.90s WALL ( 3555 calls) cdiaghg:inve : 1.37s CPU 1.27s WALL ( 3555 calls) cdiaghg:para : 2.21s CPU 2.22s WALL ( 7110 calls) Called by h_psi: h_psi:vloc : 33.38s CPU 33.87s WALL ( 3600 calls) h_psi:vnl : 11.04s CPU 11.38s WALL ( 3600 calls) add_vuspsi : 6.30s CPU 6.36s WALL ( 3600 calls) General routines calbec : 6.39s CPU 6.73s WALL ( 4320 calls) fft : 0.36s CPU 0.38s WALL ( 511 calls) ffts : 0.00s CPU 0.01s WALL ( 132 calls) fftw : 32.02s CPU 32.74s WALL ( 654512 calls) interpolate : 0.10s CPU 0.10s WALL ( 132 calls) Parallel routines fft_scatter : 16.66s CPU 17.24s WALL ( 655155 calls) PWSCF : 2m 2.54s CPU 2m10.48s WALL This run was terminated on: 18:58:48 5Jan2017 =------------------------------------------------------------------------------= JOB DONE. =------------------------------------------------------------------------------=