Program PWSCF v.5.3.0 (svn rev. 11974) starts on 24Dec2016 at 18:19:42 This program is part of the open-source Quantum ESPRESSO suite for quantum simulation of materials; please cite "P. Giannozzi et al., J. Phys.:Condens. Matter 21 395502 (2009); URL http://www.quantum-espresso.org", in publications or presentations arising from this work. More details at http://www.quantum-espresso.org/quote Parallel version (MPI), running on 36 processors R & G space division: proc/nbgrp/npool/nimage = 36 Waiting for input... Reading input from standard input Current dimensions of program PWSCF are: Max number of different atomic species (ntypx) = 10 Max number of k-points (npk) = 40000 Max angular momentum in pseudopotentials (lmaxx) = 3 Subspace diagonalization in iterative solution of the eigenvalue problem: one sub-group per k-point group (pool) will be used scalapack distributed-memory algorithm (size of sub-group: 4* 4 procs) Parallelization info -------------------- sticks: dense smooth PW G-vecs: dense smooth PW Min 24 17 5 1032 627 105 Max 25 18 6 1039 640 110 Sum 877 633 193 37275 22791 3821 bravais-lattice index = 14 lattice parameter (alat) = 6.4440 a.u. unit-cell volume = 508.4875 (a.u.)^3 number of atoms/cell = 4 number of atomic types = 2 number of electrons = 46.00 number of Kohn-Sham states= 56 kinetic-energy cutoff = 48.0000 Ry charge density cutoff = 266.0000 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)= 6.443966 celldm(2)= 1.000000 celldm(3)= 1.900293 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 1.900293 ) 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 0.526235 ) 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 Ag read from file: /users/gautes/Pseudo/Ag.rel-pbe-n-rrkjus_psl.1.0.0.UPF MD5 check sum: 30ab375624a706b88a092e30a79375fd Pseudo is Ultrasoft + core correction, Zval = 11.0 Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9656 Using radial grid of 1237 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) Ag 11.00 107.86820 Ag( 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 0.1315586), wk = 0.0078125 k( 3) = ( 0.0000000 0.0000000 -0.2631173), wk = 0.0039062 k( 4) = ( 0.0000000 0.1250000 -0.0000000), wk = 0.0156250 k( 5) = ( 0.0000000 0.1250000 0.1315586), wk = 0.0312500 k( 6) = ( 0.0000000 0.1250000 -0.2631173), wk = 0.0156250 k( 7) = ( 0.0000000 0.2500000 -0.0000000), wk = 0.0156250 k( 8) = ( 0.0000000 0.2500000 0.1315586), wk = 0.0312500 k( 9) = ( 0.0000000 0.2500000 -0.2631173), wk = 0.0156250 k( 10) = ( 0.0000000 0.3750000 -0.0000000), wk = 0.0156250 k( 11) = ( 0.0000000 0.3750000 0.1315586), wk = 0.0312500 k( 12) = ( 0.0000000 0.3750000 -0.2631173), wk = 0.0156250 k( 13) = ( 0.0000000 -0.5000000 0.0000000), wk = 0.0078125 k( 14) = ( 0.0000000 -0.5000000 0.1315586), wk = 0.0156250 k( 15) = ( 0.0000000 -0.5000000 -0.2631173), wk = 0.0078125 k( 16) = ( 0.1250000 0.1250000 -0.0000000), wk = 0.0156250 k( 17) = ( 0.1250000 0.1250000 0.1315586), wk = 0.0312500 k( 18) = ( 0.1250000 0.1250000 -0.2631173), wk = 0.0156250 k( 19) = ( 0.1250000 0.2500000 -0.0000000), wk = 0.0312500 k( 20) = ( 0.1250000 0.2500000 0.1315586), wk = 0.0625000 k( 21) = ( 0.1250000 0.2500000 -0.2631173), wk = 0.0312500 k( 22) = ( 0.1250000 0.3750000 -0.0000000), wk = 0.0312500 k( 23) = ( 0.1250000 0.3750000 0.1315586), wk = 0.0625000 k( 24) = ( 0.1250000 0.3750000 -0.2631173), wk = 0.0312500 k( 25) = ( 0.1250000 -0.5000000 0.0000000), wk = 0.0156250 k( 26) = ( 0.1250000 -0.5000000 0.1315586), wk = 0.0312500 k( 27) = ( 0.1250000 -0.5000000 -0.2631173), wk = 0.0156250 k( 28) = ( 0.2500000 0.2500000 -0.0000000), wk = 0.0156250 k( 29) = ( 0.2500000 0.2500000 0.1315586), wk = 0.0312500 k( 30) = ( 0.2500000 0.2500000 -0.2631173), wk = 0.0156250 k( 31) = ( 0.2500000 0.3750000 -0.0000000), wk = 0.0312500 k( 32) = ( 0.2500000 0.3750000 0.1315586), wk = 0.0625000 k( 33) = ( 0.2500000 0.3750000 -0.2631173), wk = 0.0312500 k( 34) = ( 0.2500000 -0.5000000 0.0000000), wk = 0.0156250 k( 35) = ( 0.2500000 -0.5000000 0.1315586), wk = 0.0312500 k( 36) = ( 0.2500000 -0.5000000 -0.2631173), wk = 0.0156250 k( 37) = ( 0.3750000 0.3750000 -0.0000000), wk = 0.0156250 k( 38) = ( 0.3750000 0.3750000 0.1315586), wk = 0.0312500 k( 39) = ( 0.3750000 0.3750000 -0.2631173), wk = 0.0156250 k( 40) = ( 0.3750000 -0.5000000 0.0000000), wk = 0.0156250 k( 41) = ( 0.3750000 -0.5000000 0.1315586), wk = 0.0312500 k( 42) = ( 0.3750000 -0.5000000 -0.2631173), wk = 0.0156250 k( 43) = ( -0.5000000 -0.5000000 0.0000000), wk = 0.0039062 k( 44) = ( -0.5000000 -0.5000000 0.1315586), wk = 0.0078125 k( 45) = ( -0.5000000 -0.5000000 -0.2631173), 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: 37275 G-vectors FFT dimensions: ( 36, 36, 64) Smooth grid: 22791 G-vectors FFT dimensions: ( 30, 30, 60) Largest allocated arrays est. size (Mb) dimensions Kohn-Sham Wavefunctions 0.15 Mb ( 178, 56) NL pseudopotentials 0.18 Mb ( 89, 136) Each V/rho on FFT grid 0.04 Mb ( 2592) Each G-vector array 0.01 Mb ( 1039) G-vector shells 0.00 Mb ( 497) Largest temporary arrays est. size (Mb) dimensions Auxiliary wavefunctions 0.61 Mb ( 178, 224) Each subspace H/S matrix 0.05 Mb ( 56, 56) Each matrix 0.23 Mb ( 136, 2, 56) Arrays for rho mixing 0.32 Mb ( 2592, 8) Initial potential from superposition of free atoms starting charge 45.99558, renormalised to 46.00000 Starting wfc are 76 randomized atomic wfcs total cpu time spent up to now is 3.6 secs per-process dynamical memory: 27.9 Mb Self-consistent Calculation iteration # 1 ecut= 48.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.00E-02, avg # of iterations = 2.6 Threshold (ethr) on eigenvalues was too large: Diagonalizing with lowered threshold Davidson diagonalization with overlap ethr = 4.13E-04, avg # of iterations = 2.6 total cpu time spent up to now is 10.8 secs total energy = -418.83814823 Ry Harris-Foulkes estimate = -418.99632917 Ry estimated scf accuracy < 0.21956228 Ry iteration # 2 ecut= 48.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 4.77E-04, avg # of iterations = 3.3 total cpu time spent up to now is 15.8 secs total energy = -418.74301473 Ry Harris-Foulkes estimate = -419.12776331 Ry estimated scf accuracy < 1.10804377 Ry iteration # 3 ecut= 48.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 4.77E-04, avg # of iterations = 3.4 total cpu time spent up to now is 21.1 secs total energy = -418.93894995 Ry Harris-Foulkes estimate = -418.94906495 Ry estimated scf accuracy < 0.02872590 Ry iteration # 4 ecut= 48.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 6.24E-05, avg # of iterations = 2.2 total cpu time spent up to now is 24.6 secs total energy = -418.94295697 Ry Harris-Foulkes estimate = -418.94356854 Ry estimated scf accuracy < 0.00145355 Ry iteration # 5 ecut= 48.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.16E-06, avg # of iterations = 3.6 total cpu time spent up to now is 29.4 secs total energy = -418.94337229 Ry Harris-Foulkes estimate = -418.94343412 Ry estimated scf accuracy < 0.00013661 Ry iteration # 6 ecut= 48.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.97E-07, avg # of iterations = 2.4 total cpu time spent up to now is 33.3 secs total energy = -418.94340171 Ry Harris-Foulkes estimate = -418.94340493 Ry estimated scf accuracy < 0.00000727 Ry iteration # 7 ecut= 48.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.58E-08, avg # of iterations = 3.1 total cpu time spent up to now is 37.4 secs total energy = -418.94340360 Ry Harris-Foulkes estimate = -418.94340363 Ry estimated scf accuracy < 0.00000010 Ry iteration # 8 ecut= 48.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.15E-10, avg # of iterations = 4.0 total cpu time spent up to now is 42.6 secs total energy = -418.94340366 Ry Harris-Foulkes estimate = -418.94340366 Ry estimated scf accuracy < 0.00000001 Ry iteration # 9 ecut= 48.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.71E-11, avg # of iterations = 3.0 total cpu time spent up to now is 46.5 secs End of self-consistent calculation k = 0.0000 0.0000 0.0000 ( 2827 PWs) bands (ev): -47.0286 -47.0286 -46.9754 -46.9754 -21.3605 -21.3605 -21.1977 -21.1977 -13.7751 -13.7751 -13.5787 -13.5787 -13.4187 -13.4187 -13.3047 -13.3047 6.7416 6.7416 7.9708 7.9708 8.2858 8.2858 8.8312 8.8312 9.0770 9.0770 9.5041 9.5041 9.5053 9.5053 9.7931 9.7931 10.0030 10.0030 10.0261 10.0261 10.7618 10.7618 10.7954 10.7954 12.2504 12.2504 13.5894 13.5894 15.9547 15.9547 16.0358 16.0358 16.3238 16.3238 16.7440 16.7440 18.0418 18.0418 18.5519 18.5519 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 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 0.1316 ( 2839 PWs) bands (ev): -47.0285 -47.0285 -46.9755 -46.9755 -21.3606 -21.3606 -21.1979 -21.1979 -13.7738 -13.7738 -13.5792 -13.5792 -13.4210 -13.4210 -13.3042 -13.3042 7.0149 7.0149 7.9835 7.9835 8.3200 8.3200 8.8318 8.8318 9.0252 9.0252 9.3057 9.3057 9.5015 9.5015 9.8081 9.8081 9.9916 9.9916 10.0139 10.0139 10.1706 10.1706 10.7926 10.7926 12.6928 12.6928 13.6164 13.6164 16.0971 16.0971 16.1182 16.1182 16.4570 16.4570 17.0903 17.0903 17.9728 17.9728 18.0464 18.0464 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 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 0.0000-0.2631 ( 2820 PWs) bands (ev): -47.0285 -47.0285 -46.9755 -46.9755 -21.3604 -21.3604 -21.1979 -21.1979 -13.7722 -13.7722 -13.5794 -13.5794 -13.4234 -13.4234 -13.3036 -13.3036 7.4900 7.4900 7.9966 7.9966 8.2055 8.2055 8.7421 8.7421 8.8325 8.8325 9.1485 9.1485 9.4982 9.4982 9.8216 9.8216 9.9250 9.9250 9.9613 9.9613 10.0207 10.0207 10.7900 10.7900 12.8920 12.8920 13.6430 13.6430 16.1386 16.1386 16.4150 16.4150 16.7481 16.7481 17.2730 17.2730 17.5615 17.5615 17.6761 17.6761 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 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 ( 2830 PWs) bands (ev): -47.0255 -47.0255 -46.9764 -46.9764 -21.3592 -21.3592 -21.2089 -21.2089 -13.7714 -13.7714 -13.6020 -13.6020 -13.4202 -13.4202 -13.3261 -13.3261 7.0067 7.0067 8.0512 8.0512 8.3244 8.3244 8.7480 8.7480 8.9572 8.9572 9.2692 9.2692 9.4012 9.4012 9.8472 9.8472 10.0673 10.0673 10.2883 10.2883 10.7731 10.7731 11.1284 11.1284 12.3868 12.3868 13.6922 13.6922 15.8650 15.8650 16.1224 16.1224 16.3626 16.3626 16.7437 16.7437 17.5948 17.5948 17.8218 17.8218 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 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 0.1316 ( 2832 PWs) bands (ev): -47.0254 -47.0254 -46.9764 -46.9764 -21.3593 -21.3593 -21.2089 -21.2089 -13.7703 -13.7703 -13.6029 -13.6029 -13.4218 -13.4218 -13.3256 -13.3256 7.2581 7.2581 8.0599 8.0599 8.3448 8.3448 8.7436 8.7436 8.9312 8.9312 9.2314 9.2314 9.4315 9.4315 9.8029 9.8029 10.0677 10.0677 10.2627 10.2627 10.4144 10.4144 10.7835 10.7835 12.8213 12.8213 13.7017 13.7017 15.7781 15.7781 16.1902 16.1902 16.4651 16.4651 17.0077 17.0077 17.2594 17.2594 17.6190 17.6190 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 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 0.1250-0.2631 ( 2834 PWs) bands (ev): -47.0254 -47.0254 -46.9765 -46.9765 -21.3591 -21.3591 -21.2092 -21.2092 -13.7690 -13.7690 -13.6037 -13.6037 -13.4237 -13.4237 -13.3251 -13.3251 7.6700 7.6700 8.0602 8.0602 8.2625 8.2625 8.7328 8.7328 8.8702 8.8702 9.1668 9.1668 9.5302 9.5302 9.5862 9.5862 9.9805 9.9805 10.0884 10.0884 10.2925 10.2925 10.7823 10.7823 13.0196 13.0196 13.7114 13.7114 15.7084 15.7084 16.3574 16.3574 16.5135 16.5135 16.7961 16.7961 16.9763 16.9763 17.9861 17.9861 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 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 ( 2862 PWs) bands (ev): -47.0171 -47.0171 -46.9795 -46.9795 -21.3536 -21.3536 -21.2388 -21.2388 -13.7686 -13.7686 -13.6488 -13.6488 -13.4401 -13.4401 -13.3638 -13.3638 7.7287 7.7287 8.0917 8.0917 8.5048 8.5048 8.5908 8.5908 8.6901 8.6901 8.9998 8.9998 9.3524 9.3524 10.0474 10.0474 10.2823 10.2823 10.4190 10.4190 10.7402 10.7402 11.9357 11.9357 12.8006 12.8006 13.8693 13.8693 15.4443 15.4443 16.0315 16.0315 16.2858 16.2858 16.4300 16.4300 16.9160 16.9160 17.2180 17.2180 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 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 0.1316 ( 2862 PWs) bands (ev): -47.0171 -47.0171 -46.9795 -46.9795 -21.3536 -21.3536 -21.2389 -21.2389 -13.7681 -13.7681 -13.6500 -13.6500 -13.4403 -13.4403 -13.3634 -13.3634 7.8772 7.8772 8.0944 8.0944 8.5293 8.5293 8.5936 8.5936 8.7977 8.7977 9.0260 9.0260 9.3680 9.3680 10.0301 10.0301 10.2882 10.2882 10.4226 10.4226 10.7298 10.7298 11.1194 11.1194 13.1404 13.1404 13.8762 13.8762 14.9731 14.9731 16.2049 16.2049 16.3994 16.3994 16.5845 16.5845 16.7681 16.7681 17.0913 17.0913 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 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 0.2500-0.2631 ( 2844 PWs) bands (ev): -47.0170 -47.0170 -46.9796 -46.9796 -21.3535 -21.3535 -21.2388 -21.2388 -13.7676 -13.7676 -13.6513 -13.6513 -13.4403 -13.4403 -13.3628 -13.3628 8.0380 8.0380 8.0861 8.0861 8.5549 8.5549 8.6003 8.6003 8.9551 8.9551 9.1610 9.1610 9.3378 9.3378 9.9924 9.9924 10.2895 10.2895 10.4014 10.4014 10.4334 10.4334 10.7451 10.7451 13.3643 13.3643 13.9126 13.9126 14.4303 14.4303 16.2590 16.2590 16.2798 16.2798 16.5893 16.5893 16.9492 16.9492 17.2557 17.2557 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 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 ( 2862 PWs) bands (ev): -47.0059 -47.0059 -46.9855 -46.9855 -21.3392 -21.3392 -21.2771 -21.2771 -13.7691 -13.7691 -13.7011 -13.7011 -13.4530 -13.4530 -13.3961 -13.3961 8.0253 8.0253 8.1522 8.1522 8.4949 8.4949 8.6612 8.6612 8.8505 8.8505 9.0521 9.0521 9.5725 9.5725 10.2038 10.2038 10.3535 10.3535 10.5841 10.5841 10.6918 10.6918 12.7256 12.7256 13.0989 13.0989 13.3956 13.3956 14.9842 14.9842 15.5370 15.5370 16.1631 16.1631 16.2541 16.2541 16.4769 16.4769 16.8848 16.8848 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 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 0.1316 ( 2849 PWs) bands (ev): -47.0058 -47.0058 -46.9855 -46.9855 -21.3390 -21.3390 -21.2772 -21.2772 -13.7694 -13.7694 -13.7024 -13.7024 -13.4522 -13.4522 -13.3955 -13.3955 8.0395 8.0395 8.1673 8.1673 8.5028 8.5028 8.6714 8.6714 9.0141 9.0141 9.1467 9.1467 9.5860 9.5860 10.1772 10.1772 10.3596 10.3596 10.5768 10.5768 10.6772 10.6772 11.9602 11.9602 13.1451 13.1451 13.7492 13.7492 14.6184 14.6184 15.4933 15.4933 16.1434 16.1434 16.2288 16.2288 16.5954 16.5954 16.8765 16.8765 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.3750-0.2631 ( 2858 PWs) bands (ev): -47.0058 -47.0058 -46.9855 -46.9855 -21.3392 -21.3392 -21.2773 -21.2773 -13.7700 -13.7700 -13.7037 -13.7037 -13.4514 -13.4514 -13.3950 -13.3950 8.0584 8.0584 8.1773 8.1773 8.5113 8.5113 8.6818 8.6818 9.1001 9.1001 9.4079 9.4079 9.5794 9.5794 10.1399 10.1399 10.3751 10.3751 10.5753 10.5753 10.6779 10.6779 11.3398 11.3398 13.3245 13.3245 13.8637 13.8637 13.9959 13.9959 15.8574 15.8574 16.0584 16.0584 16.1694 16.1694 16.5246 16.5246 16.9295 16.9295 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 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 ( 2870 PWs) bands (ev): -46.9946 -46.9946 -46.9946 -46.9946 -21.3132 -21.3132 -21.3132 -21.3132 -13.7490 -13.7490 -13.7490 -13.7490 -13.4307 -13.4307 -13.4307 -13.4307 8.0295 8.0295 8.0295 8.0295 8.5174 8.5174 8.5174 8.5174 9.2473 9.2473 9.2473 9.2473 9.9300 9.9300 9.9300 9.9300 10.5734 10.5734 10.5734 10.5734 11.5015 11.5015 11.5015 11.5015 13.3591 13.3591 13.3591 13.3591 15.2273 15.2273 15.2273 15.2273 16.1119 16.1119 16.1119 16.1119 16.5615 16.5615 16.5615 16.5615 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 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 0.1316 ( 2862 PWs) bands (ev): -46.9946 -46.9946 -46.9946 -46.9946 -21.3132 -21.3132 -21.3132 -21.3132 -13.7499 -13.7499 -13.7499 -13.7499 -13.4298 -13.4298 -13.4298 -13.4298 8.0655 8.0655 8.0655 8.0655 8.5309 8.5309 8.5309 8.5309 9.3363 9.3363 9.3363 9.3363 9.9058 9.9058 9.9058 9.9058 10.5555 10.5555 10.5555 10.5555 11.3982 11.3982 11.3982 11.3982 13.4101 13.4101 13.4101 13.4101 14.8980 14.8980 14.8980 14.8980 16.0784 16.0784 16.0784 16.0784 16.6103 16.6103 16.6103 16.6103 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 0.0002 0.0002 0.0002 0.0002 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000-0.5000-0.2631 ( 2844 PWs) bands (ev): -46.9946 -46.9946 -46.9946 -46.9946 -21.3131 -21.3131 -21.3131 -21.3131 -13.7508 -13.7508 -13.7508 -13.7508 -13.4290 -13.4290 -13.4290 -13.4290 8.1028 8.1028 8.1028 8.1028 8.5444 8.5444 8.5444 8.5444 9.4345 9.4345 9.4345 9.4345 9.8759 9.8759 9.8759 9.8759 10.5392 10.5392 10.5392 10.5392 11.3130 11.3130 11.3130 11.3130 13.3599 13.3599 13.3599 13.3599 14.7428 14.7428 14.7428 14.7428 16.0358 16.0358 16.0358 16.0358 16.5854 16.5854 16.5854 16.5854 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 0.9565 0.9565 0.9565 0.9565 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1250 0.1250-0.0000 ( 2836 PWs) bands (ev): -47.0225 -47.0225 -46.9772 -46.9772 -21.3584 -21.3584 -21.2195 -21.2195 -13.7681 -13.7681 -13.6204 -13.6204 -13.4275 -13.4275 -13.3462 -13.3462 7.2537 7.2537 8.1580 8.1580 8.3346 8.3346 8.5945 8.5945 9.0056 9.0056 9.2304 9.2304 9.4793 9.4793 9.5729 9.5729 10.2560 10.2560 10.3493 10.3493 10.6755 10.6755 11.4903 11.4903 12.5332 12.5332 13.7887 13.7887 15.7621 15.7621 16.0821 16.0821 16.3095 16.3095 16.8374 16.8374 17.0490 17.0490 17.9075 17.9075 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 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 0.1316 ( 2839 PWs) bands (ev): -47.0225 -47.0225 -46.9772 -46.9772 -21.3584 -21.3584 -21.2195 -21.2195 -13.7673 -13.7673 -13.6214 -13.6214 -13.4286 -13.4286 -13.3457 -13.3457 7.4898 7.4898 8.1659 8.1659 8.3456 8.3456 8.6126 8.6126 8.9942 8.9942 9.2362 9.2362 9.4886 9.4886 9.5743 9.5743 10.2225 10.2225 10.3324 10.3324 10.4387 10.4387 10.9604 10.9604 12.9768 12.9768 13.7810 13.7810 15.7920 15.7920 15.8588 15.8588 16.3920 16.3920 16.5341 16.5341 17.3963 17.3963 17.9031 17.9031 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 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 0.1250-0.2631 ( 2844 PWs) bands (ev): -47.0224 -47.0224 -46.9772 -46.9772 -21.3583 -21.3583 -21.2198 -21.2198 -13.7663 -13.7663 -13.6224 -13.6224 -13.4299 -13.4299 -13.3453 -13.3453 7.8559 7.8559 8.1784 8.1784 8.2802 8.2802 8.6496 8.6496 8.9524 8.9524 9.2276 9.2276 9.5261 9.5261 9.6043 9.6043 9.7938 9.7938 10.2870 10.2870 10.3484 10.3484 10.8578 10.8578 13.1779 13.1779 13.7730 13.7730 15.5100 15.5100 15.8995 15.8995 16.3333 16.3333 16.6118 16.6118 17.6686 17.6686 17.8952 17.8952 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 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 ( 2855 PWs) bands (ev): -47.0146 -47.0146 -46.9799 -46.9799 -21.3538 -21.3538 -21.2477 -21.2477 -13.7691 -13.7691 -13.6536 -13.6536 -13.4625 -13.4625 -13.3777 -13.3777 7.9001 7.9001 8.2133 8.2133 8.3982 8.3982 8.5586 8.5586 8.8919 8.8919 9.0585 9.0585 9.3817 9.3817 9.8355 9.8355 10.3148 10.3148 10.4739 10.4739 10.6143 10.6143 12.2281 12.2281 12.9221 12.9221 13.9665 13.9665 15.2536 15.2536 15.8108 15.8108 15.8872 15.8872 16.5574 16.5574 17.1175 17.1175 17.4885 17.4885 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 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 0.1316 ( 2863 PWs) bands (ev): -47.0146 -47.0146 -46.9799 -46.9799 -21.3539 -21.3539 -21.2479 -21.2479 -13.7689 -13.7689 -13.6547 -13.6547 -13.4626 -13.4626 -13.3774 -13.3774 8.0605 8.0605 8.2253 8.2253 8.4299 8.4299 8.5798 8.5798 8.9280 8.9280 9.1110 9.1110 9.4019 9.4019 9.8368 9.8368 10.2996 10.2996 10.4488 10.4488 10.5156 10.5156 11.4932 11.4932 13.2902 13.2902 13.9525 13.9525 14.9587 14.9587 15.6608 15.6608 16.1683 16.1683 16.4788 16.4788 17.1859 17.1859 17.3657 17.3657 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 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 0.2500-0.2631 ( 2836 PWs) bands (ev): -47.0145 -47.0145 -46.9799 -46.9799 -21.3535 -21.3535 -21.2478 -21.2478 -13.7685 -13.7685 -13.6557 -13.6557 -13.4626 -13.4626 -13.3770 -13.3770 8.1976 8.1976 8.2569 8.2569 8.5063 8.5063 8.5784 8.5784 8.9855 8.9855 9.2256 9.2256 9.4529 9.4529 9.8781 9.8781 10.0661 10.0661 10.3146 10.3146 10.4851 10.4851 11.0976 11.0976 13.5275 13.5275 13.9477 13.9477 14.4176 14.4176 15.7927 15.7927 16.2318 16.2318 16.5373 16.5373 17.1325 17.1325 17.4490 17.4490 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 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 ( 2867 PWs) bands (ev): -47.0040 -47.0040 -46.9852 -46.9852 -21.3412 -21.3412 -21.2840 -21.2840 -13.7804 -13.7804 -13.6856 -13.6856 -13.4929 -13.4929 -13.4020 -13.4020 8.1531 8.1531 8.2616 8.2616 8.3910 8.3910 8.6438 8.6438 9.0057 9.0057 9.1348 9.1348 9.5791 9.5791 10.1418 10.1418 10.2114 10.2114 10.5553 10.5553 10.7678 10.7678 12.9538 12.9538 13.2356 13.2356 13.4483 13.4483 14.7529 14.7529 15.1855 15.1855 15.9373 15.9373 16.5311 16.5311 16.7930 16.7930 17.0067 17.0067 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 0.9125 0.9125 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 0.1316 ( 2859 PWs) bands (ev): -47.0040 -47.0040 -46.9852 -46.9852 -21.3412 -21.3412 -21.2840 -21.2840 -13.7811 -13.7811 -13.6866 -13.6866 -13.4922 -13.4922 -13.4013 -13.4013 8.1714 8.1714 8.2960 8.2960 8.4223 8.4223 8.6523 8.6523 9.0867 9.0867 9.2647 9.2647 9.6055 9.6055 10.1297 10.1297 10.1941 10.1941 10.4881 10.4881 10.7739 10.7739 12.2628 12.2628 13.1428 13.1428 13.8451 13.8451 14.4833 14.4833 15.0396 15.0396 16.1563 16.1563 16.5014 16.5014 16.7667 16.7667 16.9875 16.9875 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1250 0.3750-0.2631 ( 2854 PWs) bands (ev): -47.0040 -47.0040 -46.9852 -46.9852 -21.3412 -21.3412 -21.2840 -21.2840 -13.7817 -13.7817 -13.6875 -13.6875 -13.4915 -13.4915 -13.4007 -13.4007 8.1930 8.1930 8.3198 8.3198 8.4551 8.4551 8.6619 8.6619 9.1542 9.1542 9.4356 9.4356 9.6951 9.6951 10.1045 10.1045 10.1740 10.1740 10.3905 10.3905 10.7953 10.7953 11.7009 11.7009 13.3209 13.3209 13.8275 13.8275 13.9817 13.9817 15.2983 15.2983 16.0933 16.0933 16.5871 16.5871 16.6786 16.6786 17.0272 17.0272 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 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 ( 2862 PWs) bands (ev): -46.9935 -46.9935 -46.9935 -46.9935 -21.3180 -21.3180 -21.3169 -21.3169 -13.7847 -13.7847 -13.7062 -13.7062 -13.4942 -13.4942 -13.4153 -13.4153 8.1546 8.1546 8.1737 8.1737 8.4720 8.4720 8.4907 8.4907 9.2255 9.2255 9.3161 9.3161 9.8972 9.8972 9.9479 9.9479 10.3456 10.3456 10.4831 10.4831 11.7678 11.7678 11.7690 11.7690 13.4091 13.4091 13.4590 13.4590 14.8437 14.8437 14.8983 14.8983 16.2717 16.2717 16.2841 16.2841 16.6823 16.6823 16.7846 16.7846 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 0.0131 0.0131 0.0002 0.0002 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1250-0.5000 0.1316 ( 2862 PWs) bands (ev): -46.9935 -46.9935 -46.9935 -46.9935 -21.3180 -21.3180 -21.3170 -21.3170 -13.7858 -13.7858 -13.7070 -13.7070 -13.4936 -13.4936 -13.4145 -13.4145 8.1862 8.1862 8.2104 8.2104 8.4879 8.4879 8.4967 8.4967 9.3337 9.3337 9.4142 9.4142 9.8736 9.8736 9.9239 9.9239 10.3359 10.3359 10.4555 10.4555 11.6809 11.6809 11.6955 11.6955 13.3606 13.3606 13.3898 13.3898 14.6001 14.6001 14.6234 14.6234 16.2429 16.2429 16.4238 16.4238 16.6793 16.6793 16.8078 16.8078 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1250-0.5000-0.2631 ( 2860 PWs) bands (ev): -46.9935 -46.9935 -46.9935 -46.9935 -21.3181 -21.3181 -21.3170 -21.3170 -13.7868 -13.7868 -13.7077 -13.7077 -13.4931 -13.4931 -13.4136 -13.4136 8.2187 8.2187 8.2490 8.2490 8.5007 8.5007 8.5027 8.5027 9.4655 9.4655 9.5276 9.5276 9.8383 9.8383 9.8974 9.8974 10.3214 10.3214 10.4203 10.4203 11.6100 11.6100 11.6430 11.6430 13.2019 13.2019 13.2118 13.2118 14.5191 14.5191 14.5213 14.5213 16.1318 16.1318 16.3910 16.3910 16.7029 16.7029 16.9330 16.9330 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500 0.2500-0.0000 ( 2840 PWs) bands (ev): -47.0079 -47.0079 -46.9813 -46.9813 -21.3523 -21.3523 -21.2712 -21.2712 -13.7802 -13.7802 -13.6533 -13.6533 -13.5243 -13.5243 -13.4038 -13.4038 8.1244 8.1244 8.4356 8.4356 8.5210 8.5210 8.6193 8.6193 8.8621 8.8621 9.2707 9.2707 9.4386 9.4386 9.7290 9.7290 10.3634 10.3634 10.4352 10.4352 10.5585 10.5585 12.7890 12.7890 13.1903 13.1903 14.1152 14.1152 15.0938 15.0938 15.2260 15.2260 15.2829 15.2829 16.6975 16.6975 17.3583 17.3583 17.5584 17.5584 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 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 0.1316 ( 2854 PWs) bands (ev): -47.0079 -47.0079 -46.9813 -46.9813 -21.3523 -21.3523 -21.2715 -21.2715 -13.7806 -13.7806 -13.6542 -13.6542 -13.5243 -13.5243 -13.4036 -13.4036 8.2534 8.2534 8.4738 8.4738 8.5410 8.5410 8.6501 8.6501 8.9106 8.9106 9.2885 9.2885 9.4422 9.4422 9.7720 9.7720 10.2621 10.2621 10.4089 10.4089 10.5491 10.5491 12.0546 12.0546 13.4907 13.4907 14.0991 14.0991 14.6668 14.6668 15.1248 15.1248 15.8639 15.8639 16.6345 16.6345 17.2345 17.2345 17.5232 17.5232 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 0.9998 0.9998 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500 0.2500-0.2631 ( 2846 PWs) bands (ev): -47.0079 -47.0079 -46.9813 -46.9813 -21.3522 -21.3522 -21.2716 -21.2716 -13.7809 -13.7809 -13.6549 -13.6549 -13.5240 -13.5240 -13.4032 -13.4032 8.3762 8.3762 8.5077 8.5077 8.5596 8.5596 8.7158 8.7158 8.9685 8.9685 9.3143 9.3143 9.4455 9.4455 9.9354 9.9354 10.0437 10.0437 10.3528 10.3528 10.5378 10.5378 11.5626 11.5626 13.6827 13.6827 14.0784 14.0784 14.2195 14.2195 15.1528 15.1528 16.2149 16.2149 16.5878 16.5878 17.2669 17.2669 17.3813 17.3813 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 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 ( 2858 PWs) bands (ev): -46.9992 -46.9992 -46.9848 -46.9848 -21.3450 -21.3450 -21.3014 -21.3014 -13.7999 -13.7999 -13.6525 -13.6525 -13.5777 -13.5777 -13.4287 -13.4287 8.1923 8.1923 8.4641 8.4641 8.5851 8.5851 8.6592 8.6592 8.9961 8.9961 9.3067 9.3067 9.6345 9.6345 9.9531 9.9531 10.2766 10.2766 10.4298 10.4298 11.0187 11.0187 12.9998 12.9998 13.4616 13.4616 14.0068 14.0068 14.3800 14.3800 14.7175 14.7175 15.7591 15.7591 16.8494 16.8494 17.3065 17.3065 17.4417 17.4417 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 0.9929 0.9929 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500 0.3750 0.1316 ( 2858 PWs) bands (ev): -46.9992 -46.9992 -46.9848 -46.9848 -21.3451 -21.3451 -21.3014 -21.3014 -13.8008 -13.8008 -13.6530 -13.6530 -13.5774 -13.5774 -13.4281 -13.4281 8.2610 8.2610 8.4908 8.4908 8.6005 8.6005 8.6797 8.6797 9.0622 9.0622 9.3834 9.3834 9.6384 9.6384 9.9689 9.9689 10.2398 10.2398 10.3924 10.3924 11.0340 11.0340 12.6603 12.6603 13.2218 13.2218 13.9110 13.9110 14.2763 14.2763 14.5865 14.5865 16.3118 16.3118 16.7470 16.7470 17.1453 17.1453 17.3243 17.3243 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500 0.3750-0.2631 ( 2862 PWs) bands (ev): -46.9992 -46.9992 -46.9848 -46.9848 -21.3451 -21.3451 -21.3015 -21.3015 -13.8016 -13.8016 -13.6537 -13.6537 -13.5771 -13.5771 -13.4276 -13.4276 8.3297 8.3297 8.5152 8.5152 8.6099 8.6099 8.7032 8.7032 9.1427 9.1427 9.4710 9.4710 9.6541 9.6541 10.0031 10.0031 10.1646 10.1646 10.3591 10.3591 11.1110 11.1110 12.1120 12.1120 13.4222 13.4222 13.5018 13.5018 14.1421 14.1421 14.6760 14.6760 16.4030 16.4030 16.9295 16.9295 17.0250 17.0250 17.2725 17.2725 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 0.9997 0.9997 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500-0.5000 0.0000 ( 2862 PWs) bands (ev): -46.9909 -46.9909 -46.9909 -46.9909 -21.3287 -21.3287 -21.3272 -21.3272 -13.8084 -13.8084 -13.6660 -13.6660 -13.5834 -13.5834 -13.4405 -13.4405 8.3266 8.3266 8.3590 8.3590 8.5255 8.5255 8.5779 8.5779 9.1210 9.1210 9.3179 9.3179 9.9566 9.9566 10.0291 10.0291 10.1186 10.1186 10.3449 10.3449 12.1313 12.1313 12.1341 12.1341 13.6737 13.6737 13.7774 13.7774 14.2860 14.2860 14.3976 14.3976 16.5562 16.5562 16.5656 16.5656 17.1961 17.1961 17.3071 17.3071 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500-0.5000 0.1316 ( 2870 PWs) bands (ev): -46.9909 -46.9909 -46.9909 -46.9909 -21.3288 -21.3288 -21.3273 -21.3273 -13.8094 -13.8094 -13.6663 -13.6663 -13.5834 -13.5834 -13.4399 -13.4399 8.3625 8.3625 8.3916 8.3916 8.5362 8.5362 8.5930 8.5930 9.2053 9.2053 9.4144 9.4144 9.9544 9.9544 10.0152 10.0152 10.1109 10.1109 10.3282 10.3282 12.1524 12.1524 12.1638 12.1638 13.3104 13.3104 13.3308 13.3308 14.2824 14.2824 14.2848 14.2848 16.6238 16.6238 16.7626 16.7626 17.2145 17.2145 17.2889 17.2889 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500-0.5000-0.2631 ( 2856 PWs) bands (ev): -46.9909 -46.9909 -46.9909 -46.9909 -21.3287 -21.3287 -21.3272 -21.3272 -13.8102 -13.8102 -13.6665 -13.6665 -13.5833 -13.5833 -13.4391 -13.4391 8.3980 8.3980 8.4210 8.4210 8.5449 8.5449 8.6081 8.6081 9.3077 9.3077 9.5381 9.5381 9.9535 9.9535 9.9974 9.9974 10.0911 10.0911 10.3012 10.3012 12.2468 12.2468 12.2945 12.2945 12.8244 12.8244 12.8419 12.8419 14.2518 14.2518 14.2885 14.2885 16.5520 16.5520 16.7542 16.7542 17.3099 17.3099 17.4854 17.4854 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3750 0.3750-0.0000 ( 2846 PWs) bands (ev): -46.9933 -46.9933 -46.9854 -46.9854 -21.3456 -21.3456 -21.3221 -21.3221 -13.8107 -13.8107 -13.6696 -13.6696 -13.6085 -13.6085 -13.4655 -13.4655 8.1696 8.1696 8.4441 8.4441 8.7463 8.7463 8.7771 8.7771 9.0445 9.0445 9.3561 9.3561 9.7855 9.7855 9.9216 9.9216 10.1931 10.1931 10.4841 10.4841 11.5658 11.5658 12.9120 12.9120 13.5209 13.5209 13.5890 13.5890 14.5095 14.5095 14.9792 14.9792 16.0596 16.0596 17.1682 17.1682 17.6706 17.6706 17.8322 17.8322 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 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 0.1316 ( 2858 PWs) bands (ev): -46.9933 -46.9933 -46.9855 -46.9855 -21.3457 -21.3457 -21.3223 -21.3223 -13.8115 -13.8115 -13.6694 -13.6694 -13.6091 -13.6091 -13.4651 -13.4651 8.2386 8.2386 8.4800 8.4800 8.7743 8.7743 8.7968 8.7968 9.0921 9.0921 9.3738 9.3738 9.8051 9.8051 9.9295 9.9295 10.1697 10.1697 10.4806 10.4806 11.6228 11.6228 12.7198 12.7198 13.2290 13.2290 13.7144 13.7144 14.0707 14.0707 14.6691 14.6691 16.8010 16.8010 17.1759 17.1759 17.3890 17.3890 17.4492 17.4492 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 0.9998 0.9998 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3750 0.3750-0.2631 ( 2862 PWs) bands (ev): -46.9933 -46.9933 -46.9855 -46.9855 -21.3458 -21.3458 -21.3223 -21.3223 -13.8122 -13.8122 -13.6692 -13.6692 -13.6096 -13.6096 -13.4648 -13.4648 8.3087 8.3087 8.5070 8.5070 8.7745 8.7745 8.8545 8.8545 9.1507 9.1507 9.3958 9.3958 9.8260 9.8260 9.9494 9.9494 10.1261 10.1261 10.4759 10.4759 11.8302 11.8302 12.2771 12.2771 12.9550 12.9550 13.8631 13.8631 14.0913 14.0913 14.1822 14.1822 16.8826 16.8826 17.0560 17.0560 17.4610 17.4610 17.5784 17.5784 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3750-0.5000 0.0000 ( 2860 PWs) bands (ev): -46.9883 -46.9883 -46.9883 -46.9883 -21.3390 -21.3390 -21.3380 -21.3380 -13.8100 -13.8100 -13.7085 -13.7085 -13.5885 -13.5885 -13.4866 -13.4866 8.2532 8.2532 8.2795 8.2795 8.7662 8.7662 8.8087 8.8087 9.1532 9.1532 9.3149 9.3149 9.9202 9.9202 9.9556 9.9556 10.2547 10.2547 10.3412 10.3412 12.3762 12.3762 12.3948 12.3948 13.4172 13.4172 13.4393 13.4393 14.7105 14.7105 14.7717 14.7717 16.9829 16.9829 16.9907 16.9907 17.7237 17.7237 17.8539 17.8539 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 0.9958 0.9958 0.7245 0.7245 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3750-0.5000 0.1316 ( 2866 PWs) bands (ev): -46.9883 -46.9883 -46.9883 -46.9883 -21.3391 -21.3391 -21.3380 -21.3380 -13.8107 -13.8107 -13.7084 -13.7084 -13.5889 -13.5889 -13.4863 -13.4863 8.3138 8.3138 8.3400 8.3400 8.7667 8.7667 8.8203 8.8203 9.1877 9.1877 9.3648 9.3648 9.9247 9.9247 9.9616 9.9616 10.2535 10.2535 10.3368 10.3368 12.4107 12.4107 12.4195 12.4195 13.2540 13.2540 13.2608 13.2608 14.3903 14.3903 14.3948 14.3948 17.1970 17.1970 17.3339 17.3339 17.4987 17.4987 17.5620 17.5620 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3750-0.5000-0.2631 ( 2864 PWs) bands (ev): -46.9883 -46.9883 -46.9883 -46.9883 -21.3391 -21.3391 -21.3380 -21.3380 -13.8113 -13.8113 -13.7082 -13.7082 -13.5894 -13.5894 -13.4859 -13.4859 8.3739 8.3739 8.3974 8.3974 8.7674 8.7674 8.8356 8.8356 9.2309 9.2309 9.4272 9.4272 9.9250 9.9250 9.9674 9.9674 10.2529 10.2529 10.3299 10.3299 12.4534 12.4534 12.4666 12.4666 13.0321 13.0321 13.0555 13.0555 14.1194 14.1194 14.1592 14.1592 16.9682 16.9682 17.0770 17.0770 17.8297 17.8297 17.8977 17.8977 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.5000-0.5000 0.0000 ( 2884 PWs) bands (ev): -46.9872 -46.9872 -46.9872 -46.9872 -21.3431 -21.3431 -21.3431 -21.3431 -13.7775 -13.7775 -13.7775 -13.7775 -13.5390 -13.5390 -13.5390 -13.5390 8.2260 8.2260 8.2260 8.2260 8.8025 8.8025 8.8025 8.8025 9.3777 9.3777 9.3777 9.3777 9.8165 9.8165 9.8165 9.8165 10.3918 10.3918 10.3918 10.3918 12.6581 12.6581 12.6581 12.6581 13.0102 13.0102 13.0102 13.0102 15.1004 15.1004 15.1004 15.1004 17.3650 17.3650 17.3650 17.3650 17.8630 17.8630 17.8630 17.8630 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 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 =-0.5000-0.5000 0.1316 ( 2844 PWs) bands (ev): -46.9872 -46.9872 -46.9872 -46.9872 -21.3427 -21.3427 -21.3427 -21.3427 -13.7775 -13.7775 -13.7775 -13.7775 -13.5388 -13.5388 -13.5388 -13.5388 8.3049 8.3049 8.3049 8.3049 8.7998 8.7998 8.7998 8.7998 9.3891 9.3891 9.3891 9.3891 9.8385 9.8385 9.8385 9.8385 10.3900 10.3900 10.3900 10.3900 12.5087 12.5087 12.5087 12.5087 13.1506 13.1506 13.1506 13.1506 14.6340 14.6340 14.6340 14.6340 17.1531 17.1531 17.1531 17.1531 17.9521 17.9521 17.9521 17.9521 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.5000-0.5000-0.2631 ( 2832 PWs) bands (ev): -46.9872 -46.9872 -46.9872 -46.9872 -21.3427 -21.3427 -21.3427 -21.3427 -13.7778 -13.7778 -13.7778 -13.7778 -13.5387 -13.5387 -13.5387 -13.5387 8.3876 8.3876 8.3876 8.3876 8.7969 8.7969 8.7969 8.7969 9.4001 9.4001 9.4001 9.4001 9.8659 9.8659 9.8659 9.8659 10.3872 10.3872 10.3872 10.3872 12.3462 12.3462 12.3462 12.3462 13.3870 13.3870 13.3870 13.3870 14.1530 14.1530 14.1530 14.1530 16.7572 16.7572 16.7572 16.7572 18.4796 18.4796 18.4796 18.4796 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 the Fermi energy is 14.7848 ev ! total energy = -418.94340366 Ry Harris-Foulkes estimate = -418.94340366 Ry estimated scf accuracy < 2.9E-10 Ry The total energy is the sum of the following terms: one-electron contribution = -46.48690835 Ry hartree contribution = 57.38084642 Ry xc contribution = -127.79458599 Ry ewald contribution = -302.04270691 Ry smearing contrib. (-TS) = -0.00004883 Ry convergence has been achieved in 9 iterations Writing output data file HfAg.save init_run : 1.48s CPU 1.55s WALL ( 1 calls) electrons : 41.83s CPU 42.86s WALL ( 1 calls) Called by init_run: wfcinit : 1.30s CPU 1.33s WALL ( 1 calls) potinit : 0.01s CPU 0.01s WALL ( 1 calls) Called by electrons: c_bands : 35.46s CPU 36.33s WALL ( 10 calls) sum_band : 5.78s CPU 5.91s WALL ( 10 calls) v_of_rho : 0.02s CPU 0.02s WALL ( 10 calls) v_h : 0.00s CPU 0.00s WALL ( 10 calls) v_xc : 0.02s CPU 0.02s WALL ( 10 calls) newd : 0.58s CPU 0.60s WALL ( 10 calls) mix_rho : 0.01s CPU 0.01s WALL ( 10 calls) Called by c_bands: init_us_2 : 0.06s CPU 0.07s WALL ( 945 calls) cegterg : 33.98s CPU 34.62s WALL ( 450 calls) Called by sum_band: sum_band:bec : 1.88s CPU 1.90s WALL ( 450 calls) addusdens : 0.28s CPU 0.28s WALL ( 10 calls) Called by *egterg: h_psi : 19.75s CPU 20.22s WALL ( 1860 calls) s_psi : 1.58s CPU 1.63s WALL ( 1860 calls) g_psi : 0.02s CPU 0.04s WALL ( 1365 calls) cdiaghg : 10.36s CPU 10.63s WALL ( 1770 calls) cegterg:over : 1.12s CPU 1.06s WALL ( 1365 calls) cegterg:upda : 0.81s CPU 0.80s WALL ( 1365 calls) cegterg:last : 0.36s CPU 0.32s WALL ( 450 calls) cdiaghg:chol : 0.64s CPU 0.61s WALL ( 1770 calls) cdiaghg:inve : 0.36s CPU 0.37s WALL ( 1770 calls) cdiaghg:para : 0.63s CPU 0.63s WALL ( 3540 calls) Called by h_psi: h_psi:vloc : 16.17s CPU 16.60s WALL ( 1860 calls) h_psi:vnl : 3.50s CPU 3.56s WALL ( 1860 calls) add_vuspsi : 1.84s CPU 1.91s WALL ( 1860 calls) General routines calbec : 2.09s CPU 2.12s WALL ( 2310 calls) fft : 0.03s CPU 0.05s WALL ( 304 calls) ffts : 0.02s CPU 0.01s WALL ( 80 calls) fftw : 18.15s CPU 18.64s WALL ( 328768 calls) interpolate : 0.03s CPU 0.02s WALL ( 80 calls) Parallel routines fft_scatter : 8.15s CPU 8.34s WALL ( 329152 calls) PWSCF : 46.86s CPU 49.35s WALL This run was terminated on: 18:20:32 24Dec2016 =------------------------------------------------------------------------------= JOB DONE. =------------------------------------------------------------------------------=