Program PWSCF v.5.3.0 (svn rev. 11974) starts on 3Jan2017 at 14:11: 6 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 Be.rel-pbe-s-rrkjus_psl.1.0.0.UPF: wavefunction(s) 2P 2P renormalized file B.rel-pbe-n-rrkjus_psl.1.0.0.UPF: wavefunction(s) 2S 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 77 28 8 6503 1465 230 Max 78 29 9 6514 1489 241 Sum 2801 1041 301 234381 53197 8397 bravais-lattice index = 14 lattice parameter (alat) = 6.3665 a.u. unit-cell volume = 539.9924 (a.u.)^3 number of atoms/cell = 10 number of atomic types = 2 number of electrons = 38.00 number of Kohn-Sham states= 46 kinetic-energy cutoff = 81.0000 Ry charge density cutoff = 871.0000 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)= 6.366487 celldm(2)= 1.000000 celldm(3)= 2.092609 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 2.092609 ) 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 0.477872 ) PseudoPot. # 1 for Be read from file: /users/gautes/Pseudo/Be.rel-pbe-s-rrkjus_psl.1.0.0.UPF MD5 check sum: 56f92c253d4d86db330921f37562b9e7 Pseudo is Ultrasoft, Zval = 4.0 Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9656 Using radial grid of 1041 points, 6 beta functions with: l(1) = 0 l(2) = 0 l(3) = 1 l(4) = 1 l(5) = 1 l(6) = 1 Q(r) pseudized with 0 coefficients PseudoPot. # 2 for B read from file: /users/gautes/Pseudo/B.rel-pbe-n-rrkjus_psl.1.0.0.UPF MD5 check sum: e6935728e521ae6844adca162131706c Pseudo is Ultrasoft + core correction, Zval = 3.0 Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9656 Using radial grid of 1059 points, 6 beta functions with: l(1) = 0 l(2) = 0 l(3) = 1 l(4) = 1 l(5) = 1 l(6) = 1 Q(r) pseudized with 0 coefficients atomic species valence mass pseudopotential Be 4.00 9.01220 Be( 1.00) B 3.00 10.81100 B( 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 0.1194681), wk = 0.0078125 k( 3) = ( 0.0000000 0.0000000 -0.2389362), wk = 0.0039062 k( 4) = ( 0.0000000 0.1250000 -0.0000000), wk = 0.0156250 k( 5) = ( 0.0000000 0.1250000 0.1194681), wk = 0.0312500 k( 6) = ( 0.0000000 0.1250000 -0.2389362), wk = 0.0156250 k( 7) = ( 0.0000000 0.2500000 -0.0000000), wk = 0.0156250 k( 8) = ( 0.0000000 0.2500000 0.1194681), wk = 0.0312500 k( 9) = ( 0.0000000 0.2500000 -0.2389362), wk = 0.0156250 k( 10) = ( 0.0000000 0.3750000 -0.0000000), wk = 0.0156250 k( 11) = ( 0.0000000 0.3750000 0.1194681), wk = 0.0312500 k( 12) = ( 0.0000000 0.3750000 -0.2389362), wk = 0.0156250 k( 13) = ( 0.0000000 -0.5000000 0.0000000), wk = 0.0078125 k( 14) = ( 0.0000000 -0.5000000 0.1194681), wk = 0.0156250 k( 15) = ( 0.0000000 -0.5000000 -0.2389362), wk = 0.0078125 k( 16) = ( 0.1250000 0.1250000 -0.0000000), wk = 0.0156250 k( 17) = ( 0.1250000 0.1250000 0.1194681), wk = 0.0312500 k( 18) = ( 0.1250000 0.1250000 -0.2389362), wk = 0.0156250 k( 19) = ( 0.1250000 0.2500000 -0.0000000), wk = 0.0312500 k( 20) = ( 0.1250000 0.2500000 0.1194681), wk = 0.0625000 k( 21) = ( 0.1250000 0.2500000 -0.2389362), wk = 0.0312500 k( 22) = ( 0.1250000 0.3750000 -0.0000000), wk = 0.0312500 k( 23) = ( 0.1250000 0.3750000 0.1194681), wk = 0.0625000 k( 24) = ( 0.1250000 0.3750000 -0.2389362), wk = 0.0312500 k( 25) = ( 0.1250000 -0.5000000 0.0000000), wk = 0.0156250 k( 26) = ( 0.1250000 -0.5000000 0.1194681), wk = 0.0312500 k( 27) = ( 0.1250000 -0.5000000 -0.2389362), wk = 0.0156250 k( 28) = ( 0.2500000 0.2500000 -0.0000000), wk = 0.0156250 k( 29) = ( 0.2500000 0.2500000 0.1194681), wk = 0.0312500 k( 30) = ( 0.2500000 0.2500000 -0.2389362), wk = 0.0156250 k( 31) = ( 0.2500000 0.3750000 -0.0000000), wk = 0.0312500 k( 32) = ( 0.2500000 0.3750000 0.1194681), wk = 0.0625000 k( 33) = ( 0.2500000 0.3750000 -0.2389362), wk = 0.0312500 k( 34) = ( 0.2500000 -0.5000000 0.0000000), wk = 0.0156250 k( 35) = ( 0.2500000 -0.5000000 0.1194681), wk = 0.0312500 k( 36) = ( 0.2500000 -0.5000000 -0.2389362), wk = 0.0156250 k( 37) = ( 0.3750000 0.3750000 -0.0000000), wk = 0.0156250 k( 38) = ( 0.3750000 0.3750000 0.1194681), wk = 0.0312500 k( 39) = ( 0.3750000 0.3750000 -0.2389362), wk = 0.0156250 k( 40) = ( 0.3750000 -0.5000000 0.0000000), wk = 0.0156250 k( 41) = ( 0.3750000 -0.5000000 0.1194681), wk = 0.0312500 k( 42) = ( 0.3750000 -0.5000000 -0.2389362), wk = 0.0156250 k( 43) = ( -0.5000000 -0.5000000 0.0000000), wk = 0.0039062 k( 44) = ( -0.5000000 -0.5000000 0.1194681), wk = 0.0078125 k( 45) = ( -0.5000000 -0.5000000 -0.2389362), 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: 234381 G-vectors FFT dimensions: ( 60, 60, 125) Smooth grid: 53197 G-vectors FFT dimensions: ( 40, 40, 80) Largest allocated arrays est. size (Mb) dimensions Kohn-Sham Wavefunctions 0.27 Mb ( 390, 46) NL pseudopotentials 0.42 Mb ( 195, 140) Each V/rho on FFT grid 0.22 Mb ( 14400) Each G-vector array 0.05 Mb ( 6512) G-vector shells 0.02 Mb ( 3015) Largest temporary arrays est. size (Mb) dimensions Auxiliary wavefunctions 1.09 Mb ( 390, 184) Each subspace H/S matrix 0.03 Mb ( 46, 46) Each matrix 0.20 Mb ( 140, 2, 46) Arrays for rho mixing 1.76 Mb ( 14400, 8) Initial potential from superposition of free atoms starting charge 37.99820, renormalised to 38.00000 Starting wfc are 96 randomized atomic wfcs total cpu time spent up to now is 4.0 secs per-process dynamical memory: 28.2 Mb Self-consistent Calculation iteration # 1 ecut= 81.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.00E-02, avg # of iterations = 2.5 total cpu time spent up to now is 9.2 secs total energy = -248.00809393 Ry Harris-Foulkes estimate = -248.25898967 Ry estimated scf accuracy < 0.38189106 Ry iteration # 2 ecut= 81.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.00E-03, avg # of iterations = 4.0 total cpu time spent up to now is 15.4 secs total energy = -248.11488648 Ry Harris-Foulkes estimate = -248.26639022 Ry estimated scf accuracy < 0.29300501 Ry iteration # 3 ecut= 81.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 7.71E-04, avg # of iterations = 2.7 total cpu time spent up to now is 20.6 secs total energy = -248.16445387 Ry Harris-Foulkes estimate = -248.22159605 Ry estimated scf accuracy < 0.16735489 Ry iteration # 4 ecut= 81.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 4.40E-04, avg # of iterations = 2.3 total cpu time spent up to now is 25.2 secs total energy = -248.19247631 Ry Harris-Foulkes estimate = -248.19311936 Ry estimated scf accuracy < 0.00231866 Ry iteration # 5 ecut= 81.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 6.10E-06, avg # of iterations = 4.7 total cpu time spent up to now is 31.8 secs total energy = -248.19328236 Ry Harris-Foulkes estimate = -248.19334126 Ry estimated scf accuracy < 0.00018872 Ry iteration # 6 ecut= 81.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 4.97E-07, avg # of iterations = 2.8 total cpu time spent up to now is 36.8 secs total energy = -248.19330474 Ry Harris-Foulkes estimate = -248.19331539 Ry estimated scf accuracy < 0.00001987 Ry iteration # 7 ecut= 81.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 5.23E-08, avg # of iterations = 3.0 total cpu time spent up to now is 42.2 secs total energy = -248.19331097 Ry Harris-Foulkes estimate = -248.19331124 Ry estimated scf accuracy < 0.00000084 Ry iteration # 8 ecut= 81.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.20E-09, avg # of iterations = 3.0 total cpu time spent up to now is 47.7 secs total energy = -248.19331125 Ry Harris-Foulkes estimate = -248.19331126 Ry estimated scf accuracy < 0.00000002 Ry iteration # 9 ecut= 81.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 4.82E-11, avg # of iterations = 3.4 total cpu time spent up to now is 53.7 secs End of self-consistent calculation k = 0.0000 0.0000 0.0000 ( 6603 PWs) bands (ev): -91.7733 -91.7733 -91.7642 -91.7642 -91.7231 -91.7231 -91.7159 -91.7159 -91.6689 -91.6689 -91.6666 -91.6666 -91.6620 -91.6620 -91.6619 -91.6619 -3.7535 -3.7535 -2.0240 -2.0240 -0.9848 -0.9848 4.2725 4.2725 4.2729 4.2729 4.4319 4.4319 5.7469 5.7469 6.4062 6.4062 6.4069 6.4069 7.8211 7.8211 7.8215 7.8215 10.0730 10.0730 10.6544 10.6544 10.8597 10.8597 11.0821 11.0821 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.0000 0.1195 ( 6622 PWs) bands (ev): -91.7733 -91.7733 -91.7642 -91.7642 -91.7231 -91.7231 -91.7159 -91.7159 -91.6687 -91.6687 -91.6668 -91.6668 -91.6622 -91.6622 -91.6617 -91.6617 -3.6222 -3.6222 -2.5761 -2.5761 -0.1879 -0.1879 3.0957 3.0957 4.4418 4.4418 4.4422 4.4422 5.7372 5.7372 5.7377 5.7377 7.1639 7.1639 8.7875 8.7875 8.7882 8.7882 9.9676 9.9676 10.4250 10.4250 10.6475 10.6478 11.0952 11.0955 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 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 0.0000-0.2389 ( 6654 PWs) bands (ev): -91.7733 -91.7733 -91.7642 -91.7642 -91.7231 -91.7231 -91.7159 -91.7159 -91.6685 -91.6685 -91.6670 -91.6670 -91.6622 -91.6622 -91.6616 -91.6616 -3.3055 -3.3055 -3.1285 -3.1285 0.8134 0.8134 1.8518 1.8518 4.9067 4.9067 4.9071 4.9071 4.9828 4.9828 4.9833 4.9833 8.5825 8.5825 9.2902 9.2902 10.0729 10.0729 10.0748 10.0748 10.1561 10.1562 10.6410 10.6410 11.1331 11.1337 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 0.0000 0.0000 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 ( 6606 PWs) bands (ev): -91.7728 -91.7728 -91.7644 -91.7644 -91.7228 -91.7228 -91.7161 -91.7161 -91.6687 -91.6687 -91.6665 -91.6665 -91.6623 -91.6623 -91.6621 -91.6621 -3.6086 -3.6086 -1.8993 -1.8993 -0.8333 -0.8333 3.4821 3.4821 4.4433 4.4433 4.5189 4.5189 4.9813 4.9813 6.4198 6.4198 6.5197 6.5197 6.5913 6.5913 8.0031 8.0031 10.3336 10.3336 10.7870 10.7870 10.9357 10.9357 11.8938 11.8938 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.1250 0.1195 ( 6632 PWs) bands (ev): -91.7728 -91.7728 -91.7644 -91.7644 -91.7228 -91.7228 -91.7161 -91.7161 -91.6685 -91.6685 -91.6667 -91.6667 -91.6624 -91.6624 -91.6620 -91.6620 -3.4777 -3.4777 -2.4396 -2.4396 -0.0535 -0.0535 3.1454 3.1454 3.6494 3.6494 4.6107 4.6107 4.8885 4.8885 5.8820 5.8820 6.8130 6.8130 7.8292 7.8292 8.9198 8.9198 9.9436 9.9436 10.7012 10.7012 11.0640 11.0640 11.8182 11.8182 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.1250-0.2389 ( 6624 PWs) bands (ev): -91.7728 -91.7728 -91.7644 -91.7644 -91.7228 -91.7228 -91.7161 -91.7161 -91.6683 -91.6683 -91.6669 -91.6669 -91.6625 -91.6625 -91.6619 -91.6619 -3.1614 -3.1614 -2.9883 -2.9883 0.9312 0.9312 1.9444 1.9444 4.1043 4.1043 4.1641 4.1641 5.0754 5.0754 5.1374 5.1374 7.8394 7.8394 8.3602 8.3602 9.5572 9.5572 10.1037 10.1037 10.6011 10.6011 11.3083 11.3083 11.5072 11.5079 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 0.0003 0.0003 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 ( 6650 PWs) bands (ev): -91.7716 -91.7716 -91.7651 -91.7651 -91.7220 -91.7220 -91.7169 -91.7169 -91.6680 -91.6680 -91.6662 -91.6662 -91.6631 -91.6631 -91.6629 -91.6629 -3.1789 -3.1789 -1.5581 -1.5581 -0.3784 -0.3784 2.0297 2.0297 3.5092 3.5092 4.2559 4.2559 4.9392 4.9392 5.3465 5.3465 6.4768 6.4768 6.7896 6.7896 8.5390 8.5390 9.8674 9.8674 10.1952 10.1952 11.1189 11.1189 12.5234 12.5234 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 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 0.1195 ( 6637 PWs) bands (ev): -91.7715 -91.7715 -91.7651 -91.7651 -91.7220 -91.7220 -91.7169 -91.7169 -91.6678 -91.6678 -91.6664 -91.6664 -91.6632 -91.6632 -91.6628 -91.6628 -3.0501 -3.0501 -2.0470 -2.0470 0.3088 0.3088 2.2203 2.2203 2.7379 2.7379 4.0818 4.0818 5.0988 5.0988 5.2688 5.2688 6.2697 6.2697 7.1766 7.1766 9.2490 9.2490 9.4895 9.4895 10.6388 10.6388 11.2240 11.2240 12.5899 12.5900 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.2500-0.2389 ( 6630 PWs) bands (ev): -91.7715 -91.7715 -91.7651 -91.7651 -91.7220 -91.7220 -91.7169 -91.7169 -91.6676 -91.6676 -91.6666 -91.6666 -91.6633 -91.6633 -91.6627 -91.6627 -2.7376 -2.7376 -2.5766 -2.5766 1.1531 1.1531 1.9445 1.9445 2.8330 2.8330 2.9376 2.9376 5.5549 5.5549 5.5750 5.5750 6.4848 6.4848 6.5102 6.5102 9.8573 9.8573 10.0712 10.0712 10.7558 10.7558 11.6944 11.6944 11.7786 11.7786 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 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 ( 6652 PWs) bands (ev): -91.7698 -91.7698 -91.7663 -91.7663 -91.7208 -91.7208 -91.7181 -91.7181 -91.6669 -91.6669 -91.6657 -91.6657 -91.6642 -91.6642 -91.6639 -91.6639 -2.4892 -2.4892 -1.2328 -1.2328 0.3779 0.3779 0.8894 0.8894 2.0881 2.0881 2.8148 2.8148 5.6512 5.6512 5.6948 5.6948 6.4606 6.4606 6.9300 6.9300 9.3266 9.3266 9.3872 9.3872 9.4053 9.4053 11.2215 11.2215 11.5698 11.5698 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 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 0.1195 ( 6648 PWs) bands (ev): -91.7698 -91.7698 -91.7663 -91.7663 -91.7208 -91.7208 -91.7181 -91.7181 -91.6668 -91.6668 -91.6659 -91.6659 -91.6642 -91.6642 -91.6638 -91.6638 -2.3695 -2.3695 -1.5236 -1.5236 0.3828 0.3828 1.3495 1.3495 1.6576 1.6576 3.6983 3.6983 4.5047 4.5047 5.8276 5.8276 6.2678 6.2678 6.6741 6.6741 9.4979 9.4979 9.5486 9.5486 10.2474 10.2474 11.1074 11.1074 11.6380 11.6380 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.3750-0.2389 ( 6630 PWs) bands (ev): -91.7698 -91.7698 -91.7663 -91.7663 -91.7209 -91.7209 -91.7181 -91.7181 -91.6665 -91.6665 -91.6661 -91.6661 -91.6642 -91.6642 -91.6638 -91.6638 -2.0831 -2.0831 -1.9497 -1.9497 0.6355 0.6355 0.8606 0.8606 2.6584 2.6584 3.2043 3.2043 4.8935 4.8935 5.1685 5.1685 6.1807 6.1807 6.2121 6.2121 9.7719 9.7719 10.1476 10.1476 10.6880 10.6880 10.7262 10.7262 12.0266 12.0267 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 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 ( 6646 PWs) bands (ev): -91.7679 -91.7679 -91.7679 -91.7679 -91.7195 -91.7195 -91.7195 -91.7195 -91.6657 -91.6657 -91.6657 -91.6657 -91.6648 -91.6648 -91.6648 -91.6648 -1.6534 -1.6534 -1.6534 -1.6534 0.9718 0.9718 0.9718 0.9718 1.4912 1.4912 1.4912 1.4912 6.1696 6.1696 6.1696 6.1696 6.5087 6.5087 6.5087 6.5087 9.0822 9.0822 9.0822 9.0822 10.3757 10.3757 10.3757 10.3757 12.1612 12.1630 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 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 0.1195 ( 6652 PWs) bands (ev): -91.7679 -91.7679 -91.7679 -91.7679 -91.7195 -91.7195 -91.7195 -91.7195 -91.6656 -91.6656 -91.6656 -91.6656 -91.6648 -91.6648 -91.6648 -91.6648 -1.5983 -1.5983 -1.5983 -1.5983 0.3740 0.3740 0.3740 0.3740 2.4121 2.4121 2.4121 2.4121 5.3023 5.3023 5.3023 5.3023 6.5377 6.5377 6.5377 6.5377 9.8177 9.8177 9.8177 9.8177 9.9939 9.9939 9.9939 9.9939 12.1589 12.1589 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000-0.5000-0.2389 ( 6668 PWs) bands (ev): -91.7679 -91.7679 -91.7679 -91.7679 -91.7195 -91.7195 -91.7195 -91.7195 -91.6655 -91.6655 -91.6655 -91.6655 -91.6649 -91.6649 -91.6649 -91.6649 -1.5340 -1.5340 -1.5340 -1.5340 0.0595 0.0595 0.0595 0.0595 3.5623 3.5623 3.5623 3.5623 4.0595 4.0595 4.0595 4.0595 6.5682 6.5682 6.5682 6.5682 9.7277 9.7277 9.7277 9.7277 10.4483 10.4483 10.4483 10.4483 12.1435 12.1435 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 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 ( 6611 PWs) bands (ev): -91.7724 -91.7724 -91.7646 -91.7646 -91.7225 -91.7225 -91.7164 -91.7164 -91.6685 -91.6685 -91.6664 -91.6664 -91.6625 -91.6625 -91.6624 -91.6624 -3.4643 -3.4643 -1.7768 -1.7768 -0.6826 -0.6826 3.5283 3.5283 3.7733 3.7733 4.5955 4.5955 4.7222 4.7222 5.8156 5.8156 6.5376 6.5376 6.7426 6.7426 6.9451 6.9451 11.3303 11.3304 11.4977 11.4977 11.5427 11.5427 11.7143 11.7143 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1250 0.1250 0.1195 ( 6622 PWs) bands (ev): -91.7724 -91.7724 -91.7646 -91.7646 -91.7226 -91.7226 -91.7164 -91.7164 -91.6683 -91.6683 -91.6666 -91.6666 -91.6627 -91.6627 -91.6622 -91.6622 -3.3339 -3.3339 -2.3046 -2.3046 0.0788 0.0788 3.1842 3.1842 3.7041 3.7041 3.9255 3.9255 4.9327 4.9327 5.1306 5.1306 6.7287 6.7287 7.3040 7.3040 8.3227 8.3227 10.8133 10.8133 11.2734 11.2734 11.3768 11.3768 11.8095 11.8095 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 0.0040 0.0040 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1250 0.1250-0.2389 ( 6638 PWs) bands (ev): -91.7724 -91.7724 -91.7646 -91.7646 -91.7226 -91.7226 -91.7164 -91.7164 -91.6681 -91.6681 -91.6668 -91.6668 -91.6628 -91.6628 -91.6621 -91.6621 -3.0183 -3.0183 -2.8489 -2.8489 1.0446 1.0446 2.0312 2.0312 4.1505 4.1505 4.2471 4.2471 4.2875 4.2875 4.5001 4.5001 7.3913 7.3913 7.8700 7.8700 9.2618 9.2618 10.1916 10.1916 10.9159 10.9159 11.2305 11.2305 12.1014 12.1023 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 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 ( 6627 PWs) bands (ev): -91.7712 -91.7712 -91.7652 -91.7652 -91.7218 -91.7218 -91.7171 -91.7171 -91.6678 -91.6678 -91.6662 -91.6662 -91.6633 -91.6633 -91.6631 -91.6631 -3.0368 -3.0368 -1.4431 -1.4431 -0.2302 -0.2302 2.1861 2.1861 3.5392 3.5392 4.1017 4.1017 4.4091 4.4091 5.3873 5.3873 5.7038 5.7038 6.8876 6.8876 7.1896 7.1896 10.0202 10.0202 11.1476 11.1476 11.5584 11.5584 11.9253 11.9253 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1250 0.2500 0.1195 ( 6644 PWs) bands (ev): -91.7712 -91.7712 -91.7652 -91.7652 -91.7218 -91.7218 -91.7171 -91.7171 -91.6676 -91.6676 -91.6664 -91.6664 -91.6634 -91.6634 -91.6630 -91.6630 -2.9088 -2.9088 -1.9174 -1.9174 0.4345 0.4345 2.3777 2.3777 2.8072 2.8072 4.1445 4.1445 4.3406 4.3406 5.1250 5.1250 5.6885 5.6885 6.7869 6.7869 8.2632 8.2632 9.9913 9.9913 10.8240 10.8240 11.6379 11.6379 12.0767 12.0767 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 0.2427 0.2427 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1250 0.2500-0.2389 ( 6642 PWs) bands (ev): -91.7712 -91.7712 -91.7652 -91.7652 -91.7218 -91.7218 -91.7171 -91.7171 -91.6674 -91.6674 -91.6666 -91.6666 -91.6635 -91.6635 -91.6629 -91.6629 -2.5982 -2.5982 -2.4401 -2.4401 1.2546 1.2546 2.0381 2.0381 2.9790 2.9790 3.0765 3.0765 4.7294 4.7294 4.7860 4.7860 6.3398 6.3398 6.4696 6.4696 8.8331 8.8331 10.2164 10.2164 10.6631 10.6631 11.4055 11.4055 12.6040 12.6048 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 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 ( 6647 PWs) bands (ev): -91.7695 -91.7695 -91.7663 -91.7663 -91.7207 -91.7207 -91.7182 -91.7182 -91.6668 -91.6668 -91.6657 -91.6657 -91.6643 -91.6643 -91.6640 -91.6640 -2.3525 -2.3525 -1.1273 -1.1273 0.5211 0.5211 1.0535 1.0535 2.1857 2.1857 2.9340 2.9340 4.9002 4.9002 5.6184 5.6184 5.7748 5.7748 6.8630 6.8630 7.7167 7.7167 8.7460 8.7460 10.7123 10.7123 10.8423 10.8423 11.6734 11.6734 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1250 0.3750 0.1195 ( 6654 PWs) bands (ev): -91.7695 -91.7695 -91.7663 -91.7663 -91.7207 -91.7207 -91.7182 -91.7182 -91.6667 -91.6667 -91.6659 -91.6659 -91.6644 -91.6644 -91.6640 -91.6640 -2.2343 -2.2343 -1.4063 -1.4063 0.5263 0.5263 1.4827 1.4827 1.7919 1.7919 3.7637 3.7637 4.4924 4.4924 5.0533 5.0533 5.8487 5.8487 6.3030 6.3030 8.0637 8.0637 8.8416 8.8416 10.7437 10.7437 11.4910 11.4910 11.9360 11.9360 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1250 0.3750-0.2389 ( 6656 PWs) bands (ev): -91.7695 -91.7695 -91.7663 -91.7663 -91.7207 -91.7207 -91.7182 -91.7182 -91.6664 -91.6664 -91.6661 -91.6661 -91.6644 -91.6644 -91.6639 -91.6639 -1.9525 -1.9525 -1.8212 -1.8212 0.7659 0.7659 1.0054 1.0054 2.7819 2.7819 3.2651 3.2651 4.8623 4.8623 4.9896 4.9896 5.5435 5.5435 5.5991 5.5991 8.2538 8.2538 8.8476 8.8476 11.2240 11.2240 11.9690 11.9690 12.6645 12.6645 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 0.3895 0.3895 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1250-0.5000 0.0000 ( 6664 PWs) bands (ev): -91.7678 -91.7678 -91.7678 -91.7678 -91.7195 -91.7195 -91.7195 -91.7195 -91.6657 -91.6657 -91.6657 -91.6657 -91.6649 -91.6649 -91.6649 -91.6649 -1.5305 -1.5305 -1.5304 -1.5304 1.1075 1.1075 1.1075 1.1075 1.6264 1.6264 1.6265 1.6265 5.5640 5.5640 5.5646 5.5646 6.2542 6.2542 6.2548 6.2548 8.1724 8.1724 8.1725 8.1725 10.5492 10.5492 10.5494 10.5494 11.5437 11.5438 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 0.9961 0.9961 0.9960 0.9960 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1250-0.5000 0.1195 ( 6650 PWs) bands (ev): -91.7678 -91.7678 -91.7678 -91.7678 -91.7195 -91.7195 -91.7195 -91.7195 -91.6656 -91.6656 -91.6656 -91.6656 -91.6649 -91.6649 -91.6649 -91.6649 -1.4783 -1.4783 -1.4783 -1.4783 0.5256 0.5256 0.5256 0.5256 2.5202 2.5202 2.5203 2.5203 5.1397 5.1397 5.1401 5.1401 5.9865 5.9865 5.9870 5.9870 8.0813 8.0813 8.0813 8.0813 11.1344 11.1344 11.1344 11.1344 12.0972 12.0973 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1250-0.5000-0.2389 ( 6660 PWs) bands (ev): -91.7678 -91.7678 -91.7678 -91.7678 -91.7195 -91.7195 -91.7195 -91.7195 -91.6656 -91.6656 -91.6656 -91.6656 -91.6650 -91.6650 -91.6650 -91.6650 -1.4179 -1.4179 -1.4179 -1.4179 0.2193 0.2193 0.2193 0.2193 3.6288 3.6288 3.6288 3.6288 4.0745 4.0745 4.0746 4.0746 5.9472 5.9472 5.9474 5.9474 7.9591 7.9591 7.9592 7.9592 11.8388 11.8388 11.8388 11.8388 12.8774 12.8778 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500 0.2500-0.0000 ( 6643 PWs) bands (ev): -91.7702 -91.7702 -91.7656 -91.7656 -91.7213 -91.7213 -91.7177 -91.7177 -91.6673 -91.6673 -91.6661 -91.6661 -91.6639 -91.6639 -91.6637 -91.6637 -2.6172 -2.6172 -1.1333 -1.1333 0.2138 0.2138 2.5052 2.5052 2.8557 2.8557 3.3276 3.3276 4.5355 4.5355 4.7878 4.7878 4.9655 4.9655 6.2100 6.2100 6.7732 6.7732 8.4527 8.4527 11.1500 11.1500 11.8224 11.8224 12.4240 12.4240 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500 0.2500 0.1195 ( 6646 PWs) bands (ev): -91.7702 -91.7702 -91.7656 -91.7656 -91.7213 -91.7213 -91.7177 -91.7177 -91.6672 -91.6672 -91.6662 -91.6662 -91.6640 -91.6640 -91.6635 -91.6635 -2.4927 -2.4927 -1.5493 -1.5493 0.7727 0.7727 2.7148 2.7148 2.8137 2.8137 2.9781 2.9781 4.0885 4.0885 4.5866 4.5866 5.5096 5.5096 5.6735 5.6735 7.4179 7.4179 8.6195 8.6195 11.1310 11.1310 11.2611 11.2611 12.2399 12.2399 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500 0.2500-0.2389 ( 6660 PWs) bands (ev): -91.7702 -91.7702 -91.7656 -91.7656 -91.7213 -91.7213 -91.7177 -91.7177 -91.6669 -91.6669 -91.6665 -91.6665 -91.6641 -91.6641 -91.6635 -91.6635 -2.1912 -2.1912 -2.0423 -2.0423 1.4464 1.4464 2.1760 2.1760 3.2109 3.2109 3.2987 3.2987 3.6234 3.6234 3.7090 3.7090 5.7699 5.7699 6.0536 6.0536 7.5204 7.5204 8.7689 8.7689 10.8141 10.8141 10.8872 10.8872 12.7944 12.7944 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500 0.3750-0.0000 ( 6658 PWs) bands (ev): -91.7688 -91.7688 -91.7664 -91.7664 -91.7204 -91.7204 -91.7185 -91.7185 -91.6666 -91.6666 -91.6658 -91.6658 -91.6647 -91.6647 -91.6645 -91.6645 -1.9526 -1.9526 -0.8429 -0.8429 0.9479 0.9479 1.5391 1.5391 2.4048 2.4048 3.1622 3.1622 3.6387 3.6387 4.6683 4.6683 5.1182 5.1182 6.2888 6.2888 6.3713 6.3713 7.1316 7.1316 10.4895 10.4895 11.2194 11.2194 11.9741 11.9741 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500 0.3750 0.1195 ( 6658 PWs) bands (ev): -91.7688 -91.7688 -91.7664 -91.7664 -91.7204 -91.7204 -91.7185 -91.7185 -91.6665 -91.6665 -91.6659 -91.6659 -91.6648 -91.6648 -91.6644 -91.6644 -1.8402 -1.8402 -1.0794 -1.0794 0.9394 0.9394 1.8426 1.8426 2.1735 2.1735 3.5258 3.5258 3.8953 3.8953 4.3165 4.3165 5.1506 5.1506 5.5869 5.5869 6.4911 6.4911 7.2150 7.2150 10.7836 10.7836 11.2164 11.2164 12.1595 12.1596 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500 0.3750-0.2389 ( 6664 PWs) bands (ev): -91.7688 -91.7688 -91.7664 -91.7664 -91.7204 -91.7204 -91.7185 -91.7185 -91.6662 -91.6662 -91.6662 -91.6662 -91.6649 -91.6649 -91.6643 -91.6643 -1.5762 -1.5762 -1.4518 -1.4518 1.1189 1.1189 1.4269 1.4269 3.0932 3.0932 3.1882 3.1882 4.0553 4.0553 4.2653 4.2653 5.0323 5.0323 5.1303 5.1303 6.5207 6.5207 7.1765 7.1765 11.0440 11.0440 11.0954 11.0954 12.4452 12.4452 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500-0.5000 0.0000 ( 6652 PWs) bands (ev): -91.7675 -91.7675 -91.7675 -91.7675 -91.7195 -91.7195 -91.7195 -91.7195 -91.6657 -91.6657 -91.6657 -91.6657 -91.6652 -91.6652 -91.6652 -91.6652 -1.1817 -1.1817 -1.1816 -1.1816 1.4855 1.4855 1.4856 1.4856 2.0279 2.0279 2.0280 2.0280 4.3540 4.3540 4.3543 4.3543 5.5496 5.5496 5.5500 5.5500 6.6298 6.6298 6.6299 6.6299 10.5168 10.5168 10.5169 10.5169 11.9127 11.9128 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500-0.5000 0.1195 ( 6660 PWs) bands (ev): -91.7675 -91.7675 -91.7675 -91.7675 -91.7195 -91.7195 -91.7195 -91.7195 -91.6657 -91.6657 -91.6657 -91.6657 -91.6652 -91.6652 -91.6652 -91.6652 -1.1384 -1.1384 -1.1383 -1.1383 0.9726 0.9726 0.9726 0.9726 2.7903 2.7903 2.7904 2.7904 4.3497 4.3497 4.3500 4.3500 5.2867 5.2867 5.2872 5.2872 6.3489 6.3489 6.3490 6.3490 10.7748 10.7748 10.7749 10.7749 12.4851 12.4851 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500-0.5000-0.2389 ( 6680 PWs) bands (ev): -91.7675 -91.7675 -91.7675 -91.7675 -91.7195 -91.7195 -91.7195 -91.7195 -91.6657 -91.6657 -91.6657 -91.6657 -91.6652 -91.6652 -91.6652 -91.6652 -1.0898 -1.0898 -1.0897 -1.0897 0.6953 0.6953 0.6953 0.6953 3.5714 3.5714 3.5716 3.5716 4.1192 4.1192 4.1194 4.1194 5.0025 5.0025 5.0031 5.0031 6.0700 6.0700 6.0702 6.0702 11.6573 11.6573 11.6575 11.6575 11.8548 11.8549 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3750 0.3750-0.0000 ( 6643 PWs) bands (ev): -91.7680 -91.7680 -91.7666 -91.7666 -91.7200 -91.7200 -91.7189 -91.7189 -91.6662 -91.6662 -91.6657 -91.6657 -91.6652 -91.6652 -91.6650 -91.6650 -1.3384 -1.3384 -0.5453 -0.5453 1.6310 1.6310 2.1498 2.1498 2.3858 2.3858 2.4314 2.4314 3.9490 3.9490 3.9657 3.9657 4.0235 4.0235 5.1789 5.1789 5.5916 5.5916 5.8493 5.8493 10.3625 10.3625 11.6463 11.6463 12.0469 12.0469 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3750 0.3750 0.1195 ( 6640 PWs) bands (ev): -91.7680 -91.7680 -91.7666 -91.7666 -91.7200 -91.7200 -91.7189 -91.7189 -91.6661 -91.6661 -91.6657 -91.6657 -91.6653 -91.6653 -91.6649 -91.6649 -1.2433 -1.2433 -0.6786 -0.6786 1.4704 1.4704 2.1634 2.1634 2.2494 2.2494 3.0263 3.0263 3.3262 3.3262 4.1332 4.1332 4.6539 4.6539 5.1482 5.1482 5.2698 5.2698 5.7664 5.7664 10.6450 10.6450 11.1219 11.1219 11.2085 11.2085 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3750 0.3750-0.2389 ( 6648 PWs) bands (ev): -91.7680 -91.7680 -91.7666 -91.7666 -91.7200 -91.7200 -91.7189 -91.7189 -91.6661 -91.6661 -91.6658 -91.6658 -91.6654 -91.6654 -91.6648 -91.6648 -1.0324 -1.0324 -0.9303 -0.9303 1.4387 1.4387 1.9441 1.9441 2.4127 2.4127 2.9592 2.9592 3.8952 3.8952 4.3614 4.3614 4.3769 4.3769 4.9554 4.9554 5.0420 5.0420 5.9221 5.9221 10.4829 10.4829 10.7143 10.7143 11.5788 11.6636 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3750-0.5000 0.0000 ( 6668 PWs) bands (ev): -91.7672 -91.7672 -91.7672 -91.7672 -91.7195 -91.7195 -91.7195 -91.7195 -91.6657 -91.6657 -91.6657 -91.6657 -91.6655 -91.6655 -91.6655 -91.6655 -0.7024 -0.7024 -0.7024 -0.7024 1.8963 1.8963 1.8963 1.8963 2.6751 2.6751 2.6752 2.6752 3.4815 3.4815 3.4815 3.4815 4.5569 4.5569 4.5570 4.5570 5.1440 5.1440 5.1441 5.1441 10.9521 10.9521 10.9522 10.9522 12.4498 12.4499 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3750-0.5000 0.1195 ( 6654 PWs) bands (ev): -91.7672 -91.7672 -91.7672 -91.7672 -91.7195 -91.7195 -91.7195 -91.7195 -91.6658 -91.6658 -91.6658 -91.6658 -91.6654 -91.6654 -91.6654 -91.6654 -0.6749 -0.6749 -0.6749 -0.6749 1.6498 1.6498 1.6498 1.6498 2.7895 2.7895 2.7897 2.7897 3.8474 3.8474 3.8475 3.8475 4.3014 4.3014 4.3015 4.3015 5.2341 5.2341 5.2341 5.2341 10.5593 10.5593 10.5594 10.5594 11.9134 11.9135 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3750-0.5000-0.2389 ( 6644 PWs) bands (ev): -91.7672 -91.7672 -91.7672 -91.7672 -91.7195 -91.7195 -91.7195 -91.7195 -91.6659 -91.6659 -91.6659 -91.6659 -91.6653 -91.6653 -91.6653 -91.6653 -0.6455 -0.6455 -0.6455 -0.6455 1.4654 1.4654 1.4654 1.4654 2.8856 2.8856 2.8858 2.8858 3.9564 3.9564 3.9567 3.9567 4.4912 4.4912 4.4912 4.4912 5.0702 5.0702 5.0703 5.0703 10.6707 10.6707 10.6707 10.6707 10.9720 10.9720 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.5000-0.5000 0.0000 ( 6656 PWs) bands (ev): -91.7671 -91.7671 -91.7671 -91.7671 -91.7195 -91.7195 -91.7195 -91.7195 -91.6657 -91.6657 -91.6657 -91.6657 -91.6656 -91.6656 -91.6656 -91.6656 -0.4207 -0.4207 -0.4207 -0.4207 1.8947 1.8947 1.8947 1.8947 3.4045 3.4045 3.4045 3.4045 3.6290 3.6290 3.6290 3.6290 3.7512 3.7512 3.7512 3.7512 4.1288 4.1288 4.1288 4.1288 11.5383 11.5383 11.5383 11.5383 12.5404 12.5405 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.5000-0.5000 0.1195 ( 6676 PWs) bands (ev): -91.7671 -91.7671 -91.7671 -91.7671 -91.7195 -91.7195 -91.7195 -91.7195 -91.6659 -91.6659 -91.6659 -91.6659 -91.6654 -91.6654 -91.6654 -91.6654 -0.4062 -0.4062 -0.4062 -0.4062 1.9861 1.9861 1.9861 1.9861 3.0564 3.0564 3.0564 3.0564 3.0574 3.0574 3.0574 3.0574 4.3108 4.3108 4.3108 4.3108 4.6207 4.6207 4.6207 4.6207 10.9612 10.9612 10.9612 11.0489 11.0513 11.0513 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.5000-0.5000-0.2389 ( 6656 PWs) bands (ev): -91.7671 -91.7671 -91.7671 -91.7671 -91.7195 -91.7195 -91.7195 -91.7195 -91.6660 -91.6660 -91.6660 -91.6660 -91.6653 -91.6653 -91.6653 -91.6653 -0.3914 -0.3914 -0.3914 -0.3914 2.1287 2.1287 2.1287 2.1287 2.7216 2.7216 2.7216 2.7216 2.8476 2.8476 2.8476 2.8476 4.5889 4.5889 4.5889 4.5889 4.9963 4.9963 4.9963 4.9963 10.2383 10.2383 10.2383 10.2383 10.6669 10.6669 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 the Fermi energy is 8.2477 ev ! total energy = -248.19331126 Ry Harris-Foulkes estimate = -248.19331126 Ry estimated scf accuracy < 1.4E-09 Ry The total energy is the sum of the following terms: one-electron contribution = -139.20029383 Ry hartree contribution = 50.63084875 Ry xc contribution = -51.95469336 Ry ewald contribution = -107.66905843 Ry smearing contrib. (-TS) = -0.00011439 Ry convergence has been achieved in 9 iterations Writing output data file Be4B.save init_run : 3.08s CPU 3.34s WALL ( 1 calls) electrons : 49.02s CPU 49.72s WALL ( 1 calls) Called by init_run: wfcinit : 2.80s CPU 2.87s WALL ( 1 calls) potinit : 0.06s CPU 0.07s WALL ( 1 calls) Called by electrons: c_bands : 42.26s CPU 42.82s WALL ( 9 calls) sum_band : 6.32s CPU 6.40s WALL ( 9 calls) v_of_rho : 0.10s CPU 0.10s WALL ( 10 calls) v_h : 0.00s CPU 0.01s WALL ( 10 calls) v_xc : 0.10s CPU 0.10s WALL ( 10 calls) newd : 0.27s CPU 0.27s WALL ( 10 calls) mix_rho : 0.06s CPU 0.06s WALL ( 9 calls) Called by c_bands: init_us_2 : 0.14s CPU 0.14s WALL ( 855 calls) cegterg : 40.86s CPU 41.23s WALL ( 405 calls) Called by sum_band: sum_band:bec : 0.34s CPU 0.32s WALL ( 405 calls) addusdens : 0.26s CPU 0.27s WALL ( 9 calls) Called by *egterg: h_psi : 29.47s CPU 29.79s WALL ( 1720 calls) s_psi : 1.08s CPU 1.17s WALL ( 1720 calls) g_psi : 0.06s CPU 0.08s WALL ( 1270 calls) cdiaghg : 8.36s CPU 8.18s WALL ( 1675 calls) cegterg:over : 1.46s CPU 1.41s WALL ( 1270 calls) cegterg:upda : 1.20s CPU 1.30s WALL ( 1270 calls) cegterg:last : 0.32s CPU 0.41s WALL ( 405 calls) cdiaghg:chol : 0.41s CPU 0.49s WALL ( 1675 calls) cdiaghg:inve : 0.30s CPU 0.29s WALL ( 1675 calls) cdiaghg:para : 0.45s CPU 0.45s WALL ( 3350 calls) Called by h_psi: h_psi:vloc : 26.14s CPU 26.52s WALL ( 1720 calls) h_psi:vnl : 3.20s CPU 3.16s WALL ( 1720 calls) add_vuspsi : 1.38s CPU 1.32s WALL ( 1720 calls) General routines calbec : 2.33s CPU 2.38s WALL ( 2125 calls) fft : 0.23s CPU 0.20s WALL ( 294 calls) ffts : 0.02s CPU 0.02s WALL ( 76 calls) fftw : 27.36s CPU 28.05s WALL ( 258760 calls) interpolate : 0.07s CPU 0.07s WALL ( 76 calls) Parallel routines fft_scatter : 9.00s CPU 9.50s WALL ( 259130 calls) PWSCF : 55.06s CPU 57.47s WALL This run was terminated on: 14:12: 4 3Jan2017 =------------------------------------------------------------------------------= JOB DONE. =------------------------------------------------------------------------------=