Program PWSCF v.5.3.0 (svn rev. 11974) starts on 3Jan2017 at 14:23:47 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 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 48 18 5 5514 1242 198 Max 49 19 7 5525 1271 208 Sum 1735 649 199 198647 45165 7287 bravais-lattice index = 14 lattice parameter (alat) = 5.3693 a.u. unit-cell volume = 457.3193 (a.u.)^3 number of atoms/cell = 10 number of atomic types = 2 number of electrons = 44.00 number of Kohn-Sham states= 52 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)= 5.369278 celldm(2)= 1.000000 celldm(3)= 3.411467 celldm(4)= 0.000000 celldm(5)= 0.000000 celldm(6)= -0.500000 crystal axes: (cart. coord. in units of alat) a(1) = ( 1.000000 0.000000 0.000000 ) a(2) = ( -0.500000 0.866025 0.000000 ) a(3) = ( 0.000000 0.000000 3.411467 ) reciprocal axes: (cart. coord. in units 2 pi/alat) b(1) = ( 1.000000 0.577350 -0.000000 ) b(2) = ( 0.000000 1.154701 -0.000000 ) b(3) = ( 0.000000 0.000000 0.293129 ) 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 N read from file: /users/gautes/Pseudo/N.rel-pbe-n-rrkjus_psl.1.0.0.UPF MD5 check sum: e87e56825df8daeb07642eb4d268bcfd Pseudo is Ultrasoft + core correction, Zval = 5.0 Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9656 Using radial grid of 1085 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) N 5.00 14.00670 N( 1.00) 24 Sym. Ops., with inversion, found (12 have fractional translation) s frac. trans. isym = 1 identity cryst. s( 1) = ( 1 0 0 ) ( 0 1 0 ) ( 0 0 1 ) cart. s( 1) = ( 1.0000000 0.0000000 0.0000000 ) ( 0.0000000 1.0000000 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) isym = 2 180 deg rotation - cart. axis [0,0,1] cryst. s( 2) = ( -1 0 0 ) f =( 0.0000000 ) ( 0 -1 0 ) ( 0.0000000 ) ( 0 0 1 ) ( -0.5000000 ) cart. s( 2) = ( -1.0000000 -0.0000000 0.0000000 ) f =( -0.0000000 ) ( 0.0000000 -1.0000000 0.0000000 ) ( -0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) ( -1.7057333 ) isym = 3 180 deg rotation - cart. axis [0,1,0] cryst. s( 3) = ( -1 0 0 ) f =( 0.0000000 ) ( 1 1 0 ) ( 0.0000000 ) ( 0 0 -1 ) ( 0.5000000 ) cart. s( 3) = ( -1.0000000 -0.0000000 0.0000000 ) f =( 0.0000000 ) ( 0.0000000 1.0000000 -0.0000000 ) ( 0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) ( 1.7057333 ) isym = 4 180 deg rotation - cart. axis [1,0,0] cryst. s( 4) = ( 1 0 0 ) ( -1 -1 0 ) ( 0 0 -1 ) cart. s( 4) = ( 1.0000000 0.0000000 -0.0000000 ) ( 0.0000000 -1.0000000 -0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) isym = 5 60 deg rotation - cryst. axis [0,0,1] cryst. s( 5) = ( 1 1 0 ) f =( 0.0000000 ) ( -1 0 0 ) ( 0.0000000 ) ( 0 0 1 ) ( -0.5000000 ) cart. s( 5) = ( 0.5000000 -0.8660254 0.0000000 ) f =( -0.0000000 ) ( 0.8660254 0.5000000 0.0000000 ) ( -0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) ( -1.7057333 ) isym = 6 60 deg rotation - cryst. axis [0,0,-1] cryst. s( 6) = ( 0 -1 0 ) f =( 0.0000000 ) ( 1 1 0 ) ( 0.0000000 ) ( 0 0 1 ) ( -0.5000000 ) cart. s( 6) = ( 0.5000000 0.8660254 -0.0000000 ) f =( -0.0000000 ) ( -0.8660254 0.5000000 0.0000000 ) ( -0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) ( -1.7057333 ) isym = 7 120 deg rotation - cryst. axis [0,0,1] cryst. s( 7) = ( 0 1 0 ) ( -1 -1 0 ) ( 0 0 1 ) cart. s( 7) = ( -0.5000000 -0.8660254 0.0000000 ) ( 0.8660254 -0.5000000 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) isym = 8 120 deg rotation - cryst. axis [0,0,-1] cryst. s( 8) = ( -1 -1 0 ) ( 1 0 0 ) ( 0 0 1 ) cart. s( 8) = ( -0.5000000 0.8660254 -0.0000000 ) ( -0.8660254 -0.5000000 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) isym = 9 180 deg rotation - cryst. axis [1,-1,0] cryst. s( 9) = ( 0 -1 0 ) f =( 0.0000000 ) ( -1 0 0 ) ( 0.0000000 ) ( 0 0 -1 ) ( 0.5000000 ) cart. s( 9) = ( 0.5000000 -0.8660254 0.0000000 ) f =( 0.0000000 ) ( -0.8660254 -0.5000000 -0.0000000 ) ( 0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) ( 1.7057333 ) isym = 10 180 deg rotation - cryst. axis [2,1,0] cryst. s(10) = ( 1 1 0 ) f =( 0.0000000 ) ( 0 -1 0 ) ( 0.0000000 ) ( 0 0 -1 ) ( 0.5000000 ) cart. s(10) = ( 0.5000000 0.8660254 -0.0000000 ) f =( 0.0000000 ) ( 0.8660254 -0.5000000 -0.0000000 ) ( 0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) ( 1.7057333 ) isym = 11 180 deg rotation - cryst. axis [0,1,0] cryst. s(11) = ( -1 -1 0 ) ( 0 1 0 ) ( 0 0 -1 ) cart. s(11) = ( -0.5000000 -0.8660254 0.0000000 ) ( -0.8660254 0.5000000 -0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) isym = 12 180 deg rotation - cryst. axis [1,1,0] cryst. s(12) = ( 0 1 0 ) ( 1 0 0 ) ( 0 0 -1 ) cart. s(12) = ( -0.5000000 0.8660254 -0.0000000 ) ( 0.8660254 0.5000000 -0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) isym = 13 inversion cryst. s(13) = ( -1 0 0 ) ( 0 -1 0 ) ( 0 0 -1 ) cart. s(13) = ( -1.0000000 -0.0000000 0.0000000 ) ( 0.0000000 -1.0000000 -0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) isym = 14 inv. 180 deg rotation - cart. axis [0,0,1] cryst. s(14) = ( 1 0 0 ) f =( 0.0000000 ) ( 0 1 0 ) ( 0.0000000 ) ( 0 0 -1 ) ( 0.5000000 ) cart. s(14) = ( 1.0000000 0.0000000 -0.0000000 ) f =( 0.0000000 ) ( 0.0000000 1.0000000 -0.0000000 ) ( 0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) ( 1.7057333 ) isym = 15 inv. 180 deg rotation - cart. axis [0,1,0] cryst. s(15) = ( 1 0 0 ) f =( 0.0000000 ) ( -1 -1 0 ) ( 0.0000000 ) ( 0 0 1 ) ( -0.5000000 ) cart. s(15) = ( 1.0000000 0.0000000 -0.0000000 ) f =( -0.0000000 ) ( 0.0000000 -1.0000000 0.0000000 ) ( -0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) ( -1.7057333 ) isym = 16 inv. 180 deg rotation - cart. axis [1,0,0] cryst. s(16) = ( -1 0 0 ) ( 1 1 0 ) ( 0 0 1 ) cart. s(16) = ( -1.0000000 -0.0000000 0.0000000 ) ( 0.0000000 1.0000000 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) isym = 17 inv. 60 deg rotation - cryst. axis [0,0,1] cryst. s(17) = ( -1 -1 0 ) f =( 0.0000000 ) ( 1 0 0 ) ( 0.0000000 ) ( 0 0 -1 ) ( 0.5000000 ) cart. s(17) = ( -0.5000000 0.8660254 -0.0000000 ) f =( 0.0000000 ) ( -0.8660254 -0.5000000 -0.0000000 ) ( 0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) ( 1.7057333 ) isym = 18 inv. 60 deg rotation - cryst. axis [0,0,-1] cryst. s(18) = ( 0 1 0 ) f =( 0.0000000 ) ( -1 -1 0 ) ( 0.0000000 ) ( 0 0 -1 ) ( 0.5000000 ) cart. s(18) = ( -0.5000000 -0.8660254 0.0000000 ) f =( 0.0000000 ) ( 0.8660254 -0.5000000 -0.0000000 ) ( 0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) ( 1.7057333 ) isym = 19 inv. 120 deg rotation - cryst. axis [0,0,1] cryst. s(19) = ( 0 -1 0 ) ( 1 1 0 ) ( 0 0 -1 ) cart. s(19) = ( 0.5000000 0.8660254 -0.0000000 ) ( -0.8660254 0.5000000 -0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) isym = 20 inv. 120 deg rotation - cryst. axis [0,0,-1] cryst. s(20) = ( 1 1 0 ) ( -1 0 0 ) ( 0 0 -1 ) cart. s(20) = ( 0.5000000 -0.8660254 0.0000000 ) ( 0.8660254 0.5000000 -0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) isym = 21 inv. 180 deg rotation - cryst. axis [1,-1,0] cryst. s(21) = ( 0 1 0 ) f =( 0.0000000 ) ( 1 0 0 ) ( 0.0000000 ) ( 0 0 1 ) ( -0.5000000 ) cart. s(21) = ( -0.5000000 0.8660254 0.0000000 ) f =( -0.0000000 ) ( 0.8660254 0.5000000 0.0000000 ) ( -0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) ( -1.7057333 ) isym = 22 inv. 180 deg rotation - cryst. axis [2,1,0] cryst. s(22) = ( -1 -1 0 ) f =( 0.0000000 ) ( 0 1 0 ) ( 0.0000000 ) ( 0 0 1 ) ( -0.5000000 ) cart. s(22) = ( -0.5000000 -0.8660254 0.0000000 ) f =( -0.0000000 ) ( -0.8660254 0.5000000 0.0000000 ) ( -0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) ( -1.7057333 ) isym = 23 inv. 180 deg rotation - cryst. axis [0,1,0] cryst. s(23) = ( 1 1 0 ) ( 0 -1 0 ) ( 0 0 1 ) cart. s(23) = ( 0.5000000 0.8660254 -0.0000000 ) ( 0.8660254 -0.5000000 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) isym = 24 inv. 180 deg rotation - cryst. axis [1,1,0] cryst. s(24) = ( 0 -1 0 ) ( -1 0 0 ) ( 0 0 1 ) cart. s(24) = ( 0.5000000 -0.8660254 0.0000000 ) ( -0.8660254 -0.5000000 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) double point group D_6h(6/mmm) there are 18 classes and 6 irreducible representations the character table: E -E 2C6 -2C6 2C3 -2C3 C2 3C2' 3C2'' i -i 2S3 -C2 -3C2' -3C2' G_7+ 2.00 -2.00 1.73 -1.73 1.00 -1.00 0.00 0.00 0.00 2.00 -2.00 1.73 G_8+ 2.00 -2.00 -1.73 1.73 1.00 -1.00 0.00 0.00 0.00 2.00 -2.00 -1.73 G_9+ 2.00 -2.00 0.00 0.00 -2.00 2.00 0.00 0.00 0.00 2.00 -2.00 0.00 G_7- 2.00 -2.00 1.73 -1.73 1.00 -1.00 0.00 0.00 0.00 -2.00 2.00 -1.73 G_8- 2.00 -2.00 -1.73 1.73 1.00 -1.00 0.00 0.00 0.00 -2.00 2.00 1.73 G_9- 2.00 -2.00 0.00 0.00 -2.00 2.00 0.00 0.00 0.00 -2.00 2.00 0.00 -2S3 2S6 -2S6 s_h 3s_v 3s_d -s_h -3s_v -3s_d G_7+ -1.73 1.00 -1.00 0.00 0.00 0.00 G_8+ 1.73 1.00 -1.00 0.00 0.00 0.00 G_9+ 0.00 -2.00 2.00 0.00 0.00 0.00 G_7- 1.73 -1.00 1.00 0.00 0.00 0.00 G_8- -1.73 -1.00 1.00 0.00 0.00 0.00 G_9- 0.00 2.00 -2.00 0.00 0.00 0.00 the symmetry operations in each class and the name of the first element: E 1 identity -E -1 identity E 2C6 5 6 60 deg rotation - cryst. axis [0,0,1] -2C6 -5 -6 60 deg rotation - cryst. axis [0,0,1] E 2C3 7 8 120 deg rotation - cryst. axis [0,0,1] -2C3 -7 -8 120 deg rotation - cryst. axis [0,0,1] E C2 -C2 2 -2 180 deg rotation - cart. axis [0,0,1] 3C2'-3C2' 4 -4 12 -11 11 -12 180 deg rotation - cart. axis [1,0,0] 3C2''-3C2' 3 -3 9 10 -10 -9 180 deg rotation - cart. axis [0,1,0] i 13 inversion -i -13 inversion E 2S3 17 18 inv. 60 deg rotation - cryst. axis [0,0,1] -2S3 -17 -18 inv. 60 deg rotation - cryst. axis [0,0,1] E 2S6 19 20 inv. 120 deg rotation - cryst. axis [0,0,1] -2S6 -19 -20 inv. 120 deg rotation - cryst. axis [0,0,1] E s_h -s_h 14 -14 inv. 180 deg rotation - cart. axis [0,0,1] 3s_v-3s_v 16 -16 24 -23 23 -24 inv. 180 deg rotation - cart. axis [1,0,0] 3s_d-3s_d 15 -15 21 22 -22 -21 inv. 180 deg rotation - cart. axis [0,1,0] Cartesian axes number of k points= 38 Fermi-Dirac smearing, width (Ry)= 0.0010 cart. coord. in units 2pi/alat k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0023148 k( 2) = ( 0.0000000 0.0000000 0.0977097), wk = 0.0046296 k( 3) = ( 0.0000000 0.0962250 -0.0000000), wk = 0.0138889 k( 4) = ( 0.0000000 0.0962250 0.0977097), wk = 0.0277778 k( 5) = ( 0.0000000 0.1924501 -0.0000000), wk = 0.0138889 k( 6) = ( 0.0000000 0.1924501 0.0977097), wk = 0.0277778 k( 7) = ( 0.0000000 0.2886751 -0.0000000), wk = 0.0138889 k( 8) = ( 0.0000000 0.2886751 0.0977097), wk = 0.0277778 k( 9) = ( 0.0000000 0.3849002 -0.0000000), wk = 0.0138889 k( 10) = ( 0.0000000 0.3849002 0.0977097), wk = 0.0277778 k( 11) = ( 0.0000000 0.4811252 -0.0000000), wk = 0.0138889 k( 12) = ( 0.0000000 0.4811252 0.0977097), wk = 0.0277778 k( 13) = ( 0.0000000 -0.5773503 0.0000000), wk = 0.0069444 k( 14) = ( 0.0000000 -0.5773503 0.0977097), wk = 0.0138889 k( 15) = ( 0.0833333 0.1443376 -0.0000000), wk = 0.0138889 k( 16) = ( 0.0833333 0.1443376 0.0977097), wk = 0.0277778 k( 17) = ( 0.0833333 0.2405626 -0.0000000), wk = 0.0277778 k( 18) = ( 0.0833333 0.2405626 0.0977097), wk = 0.0555556 k( 19) = ( 0.0833333 0.3367877 -0.0000000), wk = 0.0277778 k( 20) = ( 0.0833333 0.3367877 0.0977097), wk = 0.0555556 k( 21) = ( 0.0833333 0.4330127 -0.0000000), wk = 0.0277778 k( 22) = ( 0.0833333 0.4330127 0.0977097), wk = 0.0555556 k( 23) = ( 0.0833333 0.5292377 -0.0000000), wk = 0.0277778 k( 24) = ( 0.0833333 0.5292377 0.0977097), wk = 0.0555556 k( 25) = ( 0.1666667 0.2886751 -0.0000000), wk = 0.0138889 k( 26) = ( 0.1666667 0.2886751 0.0977097), wk = 0.0277778 k( 27) = ( 0.1666667 0.3849002 -0.0000000), wk = 0.0277778 k( 28) = ( 0.1666667 0.3849002 0.0977097), wk = 0.0555556 k( 29) = ( 0.1666667 0.4811252 -0.0000000), wk = 0.0277778 k( 30) = ( 0.1666667 0.4811252 0.0977097), wk = 0.0555556 k( 31) = ( 0.1666667 0.5773503 -0.0000000), wk = 0.0138889 k( 32) = ( 0.1666667 0.5773503 0.0977097), wk = 0.0277778 k( 33) = ( 0.2500000 0.4330127 -0.0000000), wk = 0.0138889 k( 34) = ( 0.2500000 0.4330127 0.0977097), wk = 0.0277778 k( 35) = ( 0.2500000 0.5292377 -0.0000000), wk = 0.0277778 k( 36) = ( 0.2500000 0.5292377 0.0977097), wk = 0.0555556 k( 37) = ( 0.3333333 0.5773503 -0.0000000), wk = 0.0046296 k( 38) = ( 0.3333333 0.5773503 0.0977097), wk = 0.0092593 cryst. coord. k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0023148 k( 2) = ( 0.0000000 0.0000000 0.3333333), wk = 0.0046296 k( 3) = ( 0.0000000 0.0833333 -0.0000000), wk = 0.0138889 k( 4) = ( 0.0000000 0.0833333 0.3333333), wk = 0.0277778 k( 5) = ( 0.0000000 0.1666667 -0.0000000), wk = 0.0138889 k( 6) = ( 0.0000000 0.1666667 0.3333333), wk = 0.0277778 k( 7) = ( 0.0000000 0.2500000 -0.0000000), wk = 0.0138889 k( 8) = ( 0.0000000 0.2500000 0.3333333), wk = 0.0277778 k( 9) = ( 0.0000000 0.3333333 -0.0000000), wk = 0.0138889 k( 10) = ( 0.0000000 0.3333333 0.3333333), wk = 0.0277778 k( 11) = ( 0.0000000 0.4166667 -0.0000000), wk = 0.0138889 k( 12) = ( 0.0000000 0.4166667 0.3333333), wk = 0.0277778 k( 13) = ( 0.0000000 -0.5000000 0.0000000), wk = 0.0069444 k( 14) = ( 0.0000000 -0.5000000 0.3333333), wk = 0.0138889 k( 15) = ( 0.0833333 0.0833333 -0.0000000), wk = 0.0138889 k( 16) = ( 0.0833333 0.0833333 0.3333333), wk = 0.0277778 k( 17) = ( 0.0833333 0.1666667 -0.0000000), wk = 0.0277778 k( 18) = ( 0.0833333 0.1666667 0.3333333), wk = 0.0555556 k( 19) = ( 0.0833333 0.2500000 -0.0000000), wk = 0.0277778 k( 20) = ( 0.0833333 0.2500000 0.3333333), wk = 0.0555556 k( 21) = ( 0.0833333 0.3333333 -0.0000000), wk = 0.0277778 k( 22) = ( 0.0833333 0.3333333 0.3333333), wk = 0.0555556 k( 23) = ( 0.0833333 0.4166667 -0.0000000), wk = 0.0277778 k( 24) = ( 0.0833333 0.4166667 0.3333333), wk = 0.0555556 k( 25) = ( 0.1666667 0.1666667 -0.0000000), wk = 0.0138889 k( 26) = ( 0.1666667 0.1666667 0.3333333), wk = 0.0277778 k( 27) = ( 0.1666667 0.2500000 0.0000000), wk = 0.0277778 k( 28) = ( 0.1666667 0.2500000 0.3333333), wk = 0.0555556 k( 29) = ( 0.1666667 0.3333333 -0.0000000), wk = 0.0277778 k( 30) = ( 0.1666667 0.3333333 0.3333333), wk = 0.0555556 k( 31) = ( 0.1666667 0.4166667 0.0000000), wk = 0.0138889 k( 32) = ( 0.1666667 0.4166667 0.3333333), wk = 0.0277778 k( 33) = ( 0.2500000 0.2500000 -0.0000000), wk = 0.0138889 k( 34) = ( 0.2500000 0.2500000 0.3333333), wk = 0.0277778 k( 35) = ( 0.2500000 0.3333333 -0.0000000), wk = 0.0277778 k( 36) = ( 0.2500000 0.3333333 0.3333333), wk = 0.0555556 k( 37) = ( 0.3333333 0.3333333 -0.0000000), wk = 0.0046296 k( 38) = ( 0.3333333 0.3333333 0.3333333), wk = 0.0092593 Dense grid: 198647 G-vectors FFT dimensions: ( 54, 54, 180) Smooth grid: 45165 G-vectors FFT dimensions: ( 32, 32, 108) Largest allocated arrays est. size (Mb) dimensions Kohn-Sham Wavefunctions 0.26 Mb ( 326, 52) NL pseudopotentials 0.35 Mb ( 163, 140) Each V/rho on FFT grid 0.22 Mb ( 14580) Each G-vector array 0.04 Mb ( 5518) G-vector shells 0.02 Mb ( 2532) Largest temporary arrays est. size (Mb) dimensions Auxiliary wavefunctions 1.03 Mb ( 326, 208) Each subspace H/S matrix 0.04 Mb ( 52, 52) Each matrix 0.22 Mb ( 140, 2, 52) Arrays for rho mixing 1.78 Mb ( 14580, 8) Initial potential from superposition of free atoms starting charge 43.99904, renormalised to 44.00000 Starting wfc are 92 randomized atomic wfcs total cpu time spent up to now is 2.7 secs per-process dynamical memory: 24.4 Mb Self-consistent Calculation iteration # 1 ecut= 81.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.00E-02, avg # of iterations = 2.4 total cpu time spent up to now is 6.6 secs total energy = -258.50647075 Ry Harris-Foulkes estimate = -259.68239819 Ry estimated scf accuracy < 1.70043254 Ry iteration # 2 ecut= 81.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.86E-03, avg # of iterations = 3.5 total cpu time spent up to now is 11.4 secs total energy = -259.04305343 Ry Harris-Foulkes estimate = -259.65090182 Ry estimated scf accuracy < 1.22100624 Ry iteration # 3 ecut= 81.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.78E-03, avg # of iterations = 2.0 total cpu time spent up to now is 15.0 secs total energy = -259.26880261 Ry Harris-Foulkes estimate = -259.27275782 Ry estimated scf accuracy < 0.01065011 Ry iteration # 4 ecut= 81.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.42E-05, avg # of iterations = 4.9 total cpu time spent up to now is 21.2 secs total energy = -259.27711535 Ry Harris-Foulkes estimate = -259.28066975 Ry estimated scf accuracy < 0.00902282 Ry iteration # 5 ecut= 81.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.05E-05, avg # of iterations = 2.3 total cpu time spent up to now is 24.7 secs total energy = -259.27813717 Ry Harris-Foulkes estimate = -259.27850351 Ry estimated scf accuracy < 0.00098254 Ry iteration # 6 ecut= 81.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.23E-06, avg # of iterations = 3.1 total cpu time spent up to now is 28.7 secs total energy = -259.27817671 Ry Harris-Foulkes estimate = -259.27826570 Ry estimated scf accuracy < 0.00015645 Ry iteration # 7 ecut= 81.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.56E-07, avg # of iterations = 2.8 total cpu time spent up to now is 32.7 secs total energy = -259.27821948 Ry Harris-Foulkes estimate = -259.27822694 Ry estimated scf accuracy < 0.00001637 Ry iteration # 8 ecut= 81.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.72E-08, avg # of iterations = 2.4 total cpu time spent up to now is 36.4 secs total energy = -259.27822296 Ry Harris-Foulkes estimate = -259.27822298 Ry estimated scf accuracy < 0.00000016 Ry iteration # 9 ecut= 81.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.53E-10, avg # of iterations = 4.0 total cpu time spent up to now is 42.3 secs total energy = -259.27822321 Ry Harris-Foulkes estimate = -259.27822323 Ry estimated scf accuracy < 0.00000006 Ry iteration # 10 ecut= 81.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.29E-10, avg # of iterations = 2.0 total cpu time spent up to now is 45.8 secs End of self-consistent calculation k = 0.0000 0.0000 0.0000 ( 5687 PWs) bands (ev): -90.4942 -90.4942 -90.4942 -90.4942 -90.4783 -90.4783 -90.4783 -90.4783 -88.8972 -88.8972 -88.8972 -88.8972 -8.1707 -8.1707 -7.7640 -7.7640 -6.6029 -6.6029 -5.7867 -5.7867 0.8077 0.8077 3.3001 3.3001 4.7946 4.7946 6.9630 6.9630 6.9744 6.9744 7.1934 7.1934 7.2054 7.2054 8.0668 8.0668 8.0781 8.0781 8.1053 8.1053 8.4171 8.4171 8.4293 8.4293 14.5802 14.5802 15.3100 15.3100 15.9687 15.9688 16.4477 16.4480 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 k = 0.0000 0.0000 0.0977 ( 5680 PWs) bands (ev): -90.4942 -90.4942 -90.4942 -90.4942 -90.4783 -90.4783 -90.4783 -90.4783 -88.8972 -88.8972 -88.8972 -88.8972 -8.0940 -8.0940 -7.8999 -7.8999 -6.3741 -6.3741 -5.9764 -5.9764 1.2295 1.2295 2.3091 2.3091 5.9499 5.9499 7.0100 7.0100 7.0215 7.0215 7.1224 7.1224 7.1341 7.1341 7.4287 7.4287 8.1669 8.1669 8.1786 8.1786 8.3391 8.3391 8.3512 8.3512 14.8913 14.8913 15.2284 15.2284 16.1553 16.1553 16.8156 16.8161 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 k = 0.0000 0.0962-0.0000 ( 5661 PWs) bands (ev): -90.4939 -90.4939 -90.4939 -90.4939 -90.4785 -90.4785 -90.4785 -90.4785 -88.8972 -88.8972 -88.8972 -88.8972 -8.0733 -8.0733 -7.6710 -7.6710 -6.5234 -6.5234 -5.7244 -5.7244 0.9256 0.9256 3.3991 3.3991 4.7367 4.7367 6.4552 6.4552 6.6619 6.6619 6.7459 6.7459 7.0102 7.0102 7.8113 7.8113 7.9349 7.9349 8.0335 8.0335 8.0540 8.0540 8.3219 8.3219 14.8522 14.8522 15.5388 15.5388 16.2314 16.2314 16.4377 16.4378 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 k = 0.0000 0.0962 0.0977 ( 5649 PWs) bands (ev): -90.4939 -90.4939 -90.4939 -90.4939 -90.4785 -90.4785 -90.4785 -90.4785 -88.8972 -88.8972 -88.8972 -88.8972 -7.9973 -7.9973 -7.8053 -7.8053 -6.2988 -6.2988 -5.9095 -5.9095 1.3391 1.3391 2.4017 2.4017 5.8657 5.8657 6.5097 6.5097 6.5925 6.5925 6.7994 6.7994 6.9280 6.9280 7.2987 7.2987 7.9279 7.9279 8.0468 8.0468 8.0814 8.0814 8.2369 8.2369 15.1026 15.1026 15.4382 15.4382 16.3536 16.3536 16.5311 16.5311 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 k = 0.0000 0.1925-0.0000 ( 5641 PWs) bands (ev): -90.4931 -90.4931 -90.4931 -90.4931 -90.4791 -90.4791 -90.4791 -90.4791 -88.8970 -88.8970 -88.8970 -88.8970 -7.7873 -7.7873 -7.4001 -7.4001 -6.2939 -6.2939 -5.5501 -5.5501 1.2734 1.2734 3.6645 3.6645 4.3968 4.3968 5.3675 5.3675 5.4051 5.4051 6.2247 6.2247 6.5469 6.5469 6.8965 6.8965 7.3978 7.3978 7.5709 7.5709 7.8953 7.8953 8.0432 8.0432 15.3184 15.3184 15.3482 15.3482 16.0148 16.0148 16.4834 16.4834 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 k = 0.0000 0.1925 0.0977 ( 5646 PWs) bands (ev): -90.4931 -90.4931 -90.4931 -90.4931 -90.4791 -90.4791 -90.4791 -90.4791 -88.8970 -88.8970 -88.8970 -88.8970 -7.7139 -7.7139 -7.5289 -7.5289 -6.0832 -6.0832 -5.7206 -5.7206 1.6568 1.6568 2.6499 2.6499 5.0903 5.0903 5.3195 5.3195 5.7821 5.7821 6.2889 6.2889 6.4449 6.4449 6.6551 6.6551 7.4361 7.4361 7.6998 7.6998 7.7103 7.7103 7.9404 7.9404 15.2784 15.2784 15.3043 15.3043 16.1479 16.1479 16.4165 16.4165 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 k = 0.0000 0.2887-0.0000 ( 5615 PWs) bands (ev): -90.4918 -90.4918 -90.4918 -90.4918 -90.4800 -90.4800 -90.4800 -90.4800 -88.8968 -88.8968 -88.8968 -88.8968 -7.3350 -7.3350 -6.9800 -6.9800 -5.9452 -5.9452 -5.3062 -5.3062 1.8254 1.8254 3.3160 3.3160 3.5875 3.5875 4.4237 4.4237 4.5241 4.5241 5.6407 5.6407 5.6970 5.6970 6.0060 6.0060 6.9387 6.9387 7.1179 7.1179 7.6015 7.6015 7.6732 7.6732 14.3318 14.3318 14.9274 14.9274 16.0710 16.0710 16.2327 16.2327 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 k = 0.0000 0.2887 0.0977 ( 5625 PWs) bands (ev): -90.4918 -90.4918 -90.4918 -90.4918 -90.4800 -90.4800 -90.4800 -90.4800 -88.8968 -88.8968 -88.8968 -88.8968 -7.2670 -7.2670 -7.0969 -7.0969 -5.7618 -5.7618 -5.4500 -5.4500 2.1221 2.1221 2.8280 2.8280 3.7172 3.7172 3.9733 3.9733 5.1584 5.1584 5.6086 5.6086 5.7126 5.7126 5.8890 5.8890 7.0850 7.0850 7.2809 7.2809 7.4437 7.4437 7.5522 7.5522 14.4514 14.4514 14.7843 14.7843 15.9561 15.9561 16.2214 16.2214 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 k = 0.0000 0.3849-0.0000 ( 5615 PWs) bands (ev): -90.4903 -90.4903 -90.4903 -90.4903 -90.4811 -90.4811 -90.4811 -90.4811 -88.8966 -88.8966 -88.8966 -88.8966 -6.7682 -6.7682 -6.4765 -6.4765 -5.5415 -5.5415 -5.0749 -5.0749 2.0225 2.0225 2.1556 2.1556 2.7456 2.7456 3.7629 3.7629 4.5832 4.5832 4.7681 4.7681 5.1475 5.1475 5.5388 5.5388 6.7116 6.7116 6.8101 6.8101 7.1463 7.1463 7.3246 7.3246 13.0812 13.0812 14.1335 14.1335 15.7602 15.7602 16.7688 16.7688 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 k = 0.0000 0.3849 0.0977 ( 5626 PWs) bands (ev): -90.4903 -90.4903 -90.4903 -90.4903 -90.4811 -90.4811 -90.4811 -90.4811 -88.8966 -88.8966 -88.8966 -88.8966 -6.7107 -6.7107 -6.5697 -6.5697 -5.4061 -5.4061 -5.1778 -5.1778 2.0203 2.0203 2.0925 2.0925 3.0152 3.0152 3.5479 3.5479 4.5291 4.5291 4.7872 4.7872 5.2241 5.2241 5.4127 5.4127 6.8882 6.8882 6.8945 6.8945 7.1052 7.1052 7.1907 7.1907 13.3974 13.3974 13.9844 13.9844 15.6989 15.6989 16.0247 16.0247 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 k = 0.0000 0.4811-0.0000 ( 5632 PWs) bands (ev): -90.4888 -90.4888 -90.4888 -90.4888 -90.4823 -90.4823 -90.4823 -90.4823 -88.8964 -88.8964 -88.8964 -88.8964 -6.2054 -6.2054 -6.0244 -6.0244 -5.1982 -5.1982 -4.9646 -4.9646 1.0644 1.0644 1.2434 1.2434 3.1366 3.1366 3.4671 3.4671 3.7743 3.7743 4.8264 4.8264 5.0507 5.0507 5.2313 5.2313 6.4385 6.4385 6.6510 6.6510 6.8652 6.8652 7.0842 7.0842 12.1419 12.1419 13.5095 13.5095 15.6211 15.6211 16.4473 16.4473 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 k = 0.0000 0.4811 0.0977 ( 5627 PWs) bands (ev): -90.4888 -90.4888 -90.4888 -90.4888 -90.4823 -90.4823 -90.4823 -90.4823 -88.8964 -88.8964 -88.8964 -88.8964 -6.1670 -6.1670 -6.0779 -6.0779 -5.1315 -5.1315 -5.0162 -5.0162 1.1104 1.1104 1.2034 1.2034 3.0706 3.0706 3.2215 3.2215 4.3094 4.3094 4.9053 4.9053 4.9254 4.9254 5.1004 5.1004 6.5625 6.5625 6.6274 6.6274 6.7552 6.7552 6.9426 6.9426 12.6244 12.6244 13.3593 13.3593 15.5105 15.5105 15.7348 15.7348 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 k = 0.0000-0.5774 0.0000 ( 5650 PWs) bands (ev): -90.4882 -90.4882 -90.4882 -90.4882 -90.4829 -90.4829 -90.4829 -90.4829 -88.8964 -88.8964 -88.8964 -88.8964 -5.9251 -5.9251 -5.8319 -5.8319 -5.0696 -5.0696 -4.9640 -4.9640 0.7093 0.7093 0.8606 0.8606 2.8984 2.8984 3.4699 3.4699 3.9755 3.9755 4.7156 4.7156 4.9698 4.9698 5.1247 5.1247 6.3430 6.3430 6.4621 6.4621 6.9095 6.9095 6.9992 6.9992 11.7923 11.7923 13.2728 13.2728 15.6159 15.6159 16.1161 16.1161 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 k = 0.0000-0.5774 0.0977 ( 5620 PWs) bands (ev): -90.4882 -90.4882 -90.4882 -90.4882 -90.4829 -90.4829 -90.4829 -90.4829 -88.8964 -88.8964 -88.8964 -88.8964 -5.9037 -5.9037 -5.8574 -5.8574 -5.0412 -5.0412 -4.9886 -4.9886 0.7607 0.7607 0.8380 0.8380 2.8823 2.8823 3.0626 3.0626 4.6205 4.6205 4.7954 4.7954 4.9922 4.9922 5.0354 5.0354 6.3580 6.3580 6.5340 6.5340 6.5447 6.5447 6.8551 6.8551 12.3536 12.3536 13.1300 13.1300 15.4655 15.4655 15.5757 15.5757 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 k = 0.0833 0.1443-0.0000 ( 5647 PWs) bands (ev): -90.4934 -90.4934 -90.4934 -90.4934 -90.4789 -90.4789 -90.4789 -90.4789 -88.8971 -88.8971 -88.8971 -88.8971 -7.8815 -7.8815 -7.4889 -7.4889 -6.3688 -6.3688 -5.6059 -5.6059 1.1587 1.1587 3.5836 3.5836 4.5733 4.5733 5.6383 5.6383 5.8289 5.8289 6.3574 6.3574 6.6079 6.6079 7.1595 7.1595 7.5920 7.5920 7.8167 7.8167 7.9590 7.9590 7.9956 7.9956 15.2640 15.2640 15.7415 15.7415 16.3575 16.3576 16.5124 16.5124 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 k = 0.0833 0.1443 0.0977 ( 5633 PWs) bands (ev): -90.4934 -90.4934 -90.4934 -90.4934 -90.4789 -90.4789 -90.4789 -90.4789 -88.8971 -88.8971 -88.8971 -88.8971 -7.8072 -7.8072 -7.6197 -7.6197 -6.1532 -6.1532 -5.7814 -5.7814 1.5534 1.5534 2.5743 2.5743 5.6125 5.6125 5.6808 5.6808 5.7777 5.7777 6.4052 6.4052 6.4808 6.4808 7.0106 7.0106 7.6328 7.6328 7.6471 7.6471 7.9300 7.9300 7.9447 7.9447 15.3669 15.3669 15.6071 15.6071 16.4385 16.4385 16.5172 16.5172 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 k = 0.0833 0.2406-0.0000 ( 5645 PWs) bands (ev): -90.4923 -90.4923 -90.4923 -90.4923 -90.4796 -90.4796 -90.4796 -90.4796 -88.8969 -88.8969 -88.8969 -88.8969 -7.5115 -7.5115 -7.1422 -7.1422 -6.0786 -6.0786 -5.3950 -5.3950 1.6125 1.6125 3.8111 3.8111 3.9662 3.9662 4.5960 4.5960 4.6759 4.6759 5.7774 5.7774 5.9906 5.9906 6.1498 6.1498 7.0916 7.0916 7.3706 7.3706 7.6176 7.6176 7.7475 7.7475 15.1648 15.1648 15.6138 15.6138 16.1156 16.1156 16.2662 16.2662 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 k = 0.0833 0.2406 0.0977 ( 5634 PWs) bands (ev): -90.4923 -90.4923 -90.4923 -90.4923 -90.4796 -90.4796 -90.4796 -90.4796 -88.8969 -88.8969 -88.8969 -88.8969 -7.4411 -7.4411 -7.2644 -7.2644 -5.8834 -5.8834 -5.5500 -5.5500 1.9559 1.9559 2.8387 2.8387 4.3564 4.3564 4.5068 4.5068 5.1640 5.1640 5.6507 5.6507 5.9988 5.9988 6.2929 6.2929 7.0686 7.0686 7.2965 7.2965 7.5675 7.5675 7.7273 7.7273 15.2023 15.2023 15.4220 15.4220 16.1425 16.1425 16.2907 16.2907 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 k = 0.0833 0.3368-0.0000 ( 5617 PWs) bands (ev): -90.4909 -90.4909 -90.4909 -90.4909 -90.4807 -90.4807 -90.4806 -90.4806 -88.8967 -88.8967 -88.8967 -88.8967 -6.9981 -6.9981 -6.6753 -6.6753 -5.6984 -5.6984 -5.1515 -5.1515 2.2262 2.2262 2.7002 2.7002 2.9949 2.9949 3.9583 3.9583 4.6118 4.6118 4.8467 4.8467 5.4096 5.4096 5.4180 5.4180 6.4437 6.4437 7.1318 7.1318 7.2997 7.2997 7.3647 7.3647 13.9431 13.9431 14.9310 14.9310 15.9564 15.9564 16.6362 16.6362 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 k = 0.0833 0.3368 0.0977 ( 5628 PWs) bands (ev): -90.4909 -90.4909 -90.4909 -90.4909 -90.4807 -90.4807 -90.4806 -90.4806 -88.8967 -88.8967 -88.8967 -88.8967 -6.9354 -6.9354 -6.7802 -6.7802 -5.5402 -5.5402 -5.2731 -5.2731 2.3682 2.3682 2.6084 2.6084 3.1329 3.1329 3.5990 3.5990 4.7219 4.7219 4.8452 4.8452 5.3679 5.3679 5.5036 5.5036 6.5631 6.5631 6.9384 6.9384 7.3249 7.3249 7.4493 7.4493 14.2036 14.2036 14.7555 14.7555 15.9331 15.9331 16.1818 16.1819 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 k = 0.0833 0.4330-0.0000 ( 5624 PWs) bands (ev): -90.4894 -90.4894 -90.4893 -90.4893 -90.4819 -90.4819 -90.4819 -90.4819 -88.8965 -88.8965 -88.8965 -88.8965 -6.4196 -6.4196 -6.1839 -6.1839 -5.3149 -5.3149 -4.9744 -4.9744 1.5471 1.5471 1.7311 1.7311 3.1302 3.1302 3.3894 3.3894 3.9551 3.9551 4.8606 4.8606 4.9389 4.9389 5.0596 5.0596 6.0312 6.0312 6.8396 6.8396 6.9124 6.9124 7.2070 7.2070 12.8259 12.8259 14.2115 14.2115 15.7570 15.7570 16.8670 16.8670 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 k = 0.0833 0.4330 0.0977 ( 5638 PWs) bands (ev): -90.4894 -90.4894 -90.4894 -90.4894 -90.4819 -90.4819 -90.4819 -90.4819 -88.8965 -88.8965 -88.8965 -88.8965 -6.3716 -6.3716 -6.2567 -6.2567 -5.2164 -5.2164 -5.0491 -5.0491 1.5818 1.5818 1.6767 1.6767 3.1486 3.1486 3.3359 3.3359 4.2262 4.2262 4.6874 4.6874 4.9082 4.9082 4.9884 4.9884 6.2066 6.2066 6.5882 6.5882 7.0299 7.0299 7.1792 7.1792 13.2573 13.2573 14.0086 14.0086 15.7210 15.7210 16.0290 16.0290 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 k = 0.0833 0.5292-0.0000 ( 5633 PWs) bands (ev): -90.4882 -90.4882 -90.4882 -90.4882 -90.4829 -90.4829 -90.4829 -90.4829 -88.8964 -88.8964 -88.8964 -88.8964 -5.9578 -5.9578 -5.8421 -5.8421 -5.0679 -5.0679 -4.9375 -4.9375 0.8725 0.8725 1.0352 1.0352 3.0052 3.0052 3.4416 3.4416 3.8867 3.8867 4.5560 4.5560 4.7562 4.7562 5.0748 5.0748 5.8365 5.8365 6.4491 6.4491 6.7609 6.7609 7.2400 7.2400 12.1768 12.1768 13.7771 13.7771 15.7882 15.7882 16.1680 16.1680 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 k = 0.0833 0.5292 0.0977 ( 5625 PWs) bands (ev): -90.4882 -90.4882 -90.4882 -90.4882 -90.4829 -90.4829 -90.4829 -90.4829 -88.8964 -88.8964 -88.8964 -88.8964 -5.9318 -5.9318 -5.8744 -5.8744 -5.0319 -5.0319 -4.9672 -4.9672 0.9225 0.9225 1.0059 1.0059 2.9827 2.9827 3.1264 3.1264 4.2934 4.2934 4.6038 4.6038 4.7552 4.7552 5.0968 5.0968 5.9831 5.9831 6.2709 6.2709 6.7690 6.7690 6.9744 6.9744 12.7279 12.7279 13.5666 13.5666 15.6633 15.6633 15.7938 15.7938 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 k = 0.1667 0.2887-0.0000 ( 5634 PWs) bands (ev): -90.4911 -90.4911 -90.4911 -90.4911 -90.4805 -90.4805 -90.4805 -90.4805 -88.8967 -88.8967 -88.8967 -88.8967 -7.0778 -7.0778 -6.7452 -6.7452 -5.7540 -5.7540 -5.1800 -5.1800 2.1573 2.1573 3.3046 3.3046 3.3985 3.3985 3.5175 3.5175 4.5912 4.5912 5.1490 5.1490 5.2111 5.2111 5.2465 5.2465 6.5848 6.5848 6.8701 6.8701 7.3842 7.3842 7.4519 7.4519 14.6302 14.6302 15.8684 15.8684 16.1250 16.1250 16.4345 16.4345 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 k = 0.1667 0.2887 0.0977 ( 5635 PWs) bands (ev): -90.4911 -90.4911 -90.4911 -90.4911 -90.4805 -90.4805 -90.4805 -90.4805 -88.8967 -88.8967 -88.8967 -88.8967 -7.0136 -7.0136 -6.8538 -6.8538 -5.5883 -5.5883 -5.3080 -5.3080 2.3968 2.3968 2.9408 2.9408 3.4474 3.4474 3.5367 3.5367 4.5525 4.5525 4.7678 4.7678 5.5490 5.5490 5.6001 5.6001 6.4820 6.4820 6.5922 6.5922 7.4827 7.4827 7.5455 7.5455 14.9378 14.9378 15.7232 15.7232 15.8916 15.8916 16.0578 16.0578 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 k = 0.1667 0.3849-0.0000 ( 5634 PWs) bands (ev): -90.4896 -90.4896 -90.4896 -90.4896 -90.4817 -90.4817 -90.4816 -90.4816 -88.8965 -88.8965 -88.8965 -88.8965 -6.5404 -6.5404 -6.2758 -6.2758 -5.3831 -5.3831 -4.9789 -4.9789 2.2282 2.2282 2.3055 2.3055 2.8938 2.8938 3.1032 3.1032 4.2535 4.2535 4.4418 4.4418 4.7790 4.7790 4.9882 4.9882 5.7952 5.7952 6.4604 6.4604 6.9699 6.9699 7.4424 7.4424 13.7403 13.7403 15.3993 15.3993 15.7617 15.7617 17.1143 17.1143 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 k = 0.1667 0.3849 0.0977 ( 5631 PWs) bands (ev): -90.4896 -90.4896 -90.4896 -90.4896 -90.4816 -90.4816 -90.4816 -90.4816 -88.8965 -88.8965 -88.8965 -88.8965 -6.4875 -6.4875 -6.3592 -6.3592 -5.2658 -5.2658 -5.0677 -5.0677 2.2249 2.2249 2.2680 2.2680 2.9933 2.9933 3.0988 3.0988 4.2087 4.2087 4.3630 4.3630 4.8495 4.8495 5.1004 5.1004 5.7852 5.7852 6.1323 6.1323 7.2181 7.2181 7.4108 7.4108 14.2090 14.2090 15.0959 15.0959 15.7687 15.7687 16.0879 16.0879 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 k = 0.1667 0.4811-0.0000 ( 5616 PWs) bands (ev): -90.4882 -90.4882 -90.4882 -90.4882 -90.4829 -90.4829 -90.4829 -90.4829 -88.8964 -88.8964 -88.8964 -88.8964 -6.0167 -6.0167 -5.8622 -5.8622 -5.0725 -5.0725 -4.8828 -4.8828 1.3322 1.3322 1.4951 1.4951 2.9095 2.9095 3.4770 3.4770 3.6522 3.6522 4.0549 4.0549 4.4326 4.4326 5.2065 5.2065 5.2516 5.2516 6.2133 6.2133 6.4266 6.4266 7.5335 7.5335 13.0096 13.0096 14.9208 14.9208 15.5618 15.5618 16.5161 16.5161 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 k = 0.1667 0.4811 0.0977 ( 5630 PWs) bands (ev): -90.4882 -90.4882 -90.4882 -90.4882 -90.4829 -90.4829 -90.4829 -90.4829 -88.8964 -88.8964 -88.8964 -88.8964 -5.9833 -5.9833 -5.9070 -5.9070 -5.0189 -5.0189 -4.9250 -4.9250 1.3747 1.3747 1.4574 1.4574 2.9667 2.9667 3.1692 3.1692 3.8685 3.8685 4.0014 4.0014 4.6723 4.6723 5.1050 5.1050 5.3978 5.3978 5.8208 5.8208 6.8012 6.8012 7.2712 7.2712 13.5474 13.5474 14.4658 14.4658 15.7797 15.7797 16.2157 16.2157 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 k = 0.1667 0.5774-0.0000 ( 5638 PWs) bands (ev): -90.4874 -90.4874 -90.4874 -90.4874 -90.4835 -90.4835 -90.4835 -90.4835 -88.8963 -88.8963 -88.8963 -88.8963 -5.7621 -5.7621 -5.6892 -5.6892 -4.9570 -4.9570 -4.8801 -4.8801 0.9957 0.9957 1.1729 1.1729 2.9312 2.9312 3.1033 3.1033 3.8115 3.8115 4.2743 4.2743 4.2872 4.2872 5.0090 5.0090 5.1500 5.1500 6.1273 6.1273 6.2125 6.2125 7.5755 7.5755 12.7363 12.7363 14.7319 14.7319 15.5772 15.5772 16.0953 16.0953 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 k = 0.1667 0.5774 0.0977 ( 5630 PWs) bands (ev): -90.4874 -90.4874 -90.4874 -90.4874 -90.4835 -90.4835 -90.4835 -90.4835 -88.8963 -88.8963 -88.8963 -88.8963 -5.7451 -5.7451 -5.7087 -5.7087 -4.9365 -4.9365 -4.8982 -4.8982 1.0454 1.0454 1.1346 1.1346 2.9891 2.9891 3.0721 3.0721 3.7166 3.7166 3.7856 3.7856 4.9243 4.9243 5.1388 5.1388 5.2723 5.2723 5.6936 5.6936 6.5861 6.5861 7.1729 7.1729 13.3009 13.3009 14.2277 14.2277 15.9973 15.9973 16.0683 16.0683 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 k = 0.2500 0.4330-0.0000 ( 5630 PWs) bands (ev): -90.4882 -90.4882 -90.4882 -90.4882 -90.4829 -90.4829 -90.4829 -90.4829 -88.8964 -88.8964 -88.8964 -88.8964 -6.0437 -6.0437 -5.8721 -5.8721 -5.0765 -5.0765 -4.8564 -4.8564 1.8184 1.8184 1.8636 1.8636 2.3878 2.3878 3.2842 3.2842 3.8473 3.8473 3.9570 3.9570 4.0556 4.0556 5.1589 5.1589 5.3292 5.3292 5.8163 5.8163 6.4173 6.4173 7.6298 7.6298 13.5537 13.5537 15.2511 15.2511 15.7116 15.7116 16.4473 16.4473 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 k = 0.2500 0.4330 0.0977 ( 5626 PWs) bands (ev): -90.4882 -90.4882 -90.4882 -90.4882 -90.4829 -90.4829 -90.4829 -90.4829 -88.8964 -88.8964 -88.8964 -88.8964 -6.0071 -6.0071 -5.9227 -5.9227 -5.0138 -5.0138 -4.9051 -4.9051 1.8221 1.8221 1.8439 1.8439 2.5317 2.5317 2.9222 2.9222 3.8963 3.8963 3.9729 3.9729 4.5430 4.5430 5.0411 5.0411 5.2588 5.2588 5.4560 5.4560 6.8474 6.8474 7.3758 7.3758 14.1437 14.1437 15.0096 15.0096 15.4141 15.4141 15.9850 15.9850 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 k = 0.2500 0.5292-0.0000 ( 5620 PWs) bands (ev): -90.4868 -90.4868 -90.4868 -90.4868 -90.4841 -90.4841 -90.4841 -90.4841 -88.8963 -88.8963 -88.8963 -88.8963 -5.6701 -5.6701 -5.6046 -5.6046 -4.8842 -4.8842 -4.8274 -4.8274 1.3897 1.3897 1.5916 1.5916 2.2360 2.2360 2.8913 2.8913 3.3984 3.3984 4.1299 4.1299 4.4489 4.4489 4.5414 4.5414 5.4078 5.4078 5.5186 5.5186 5.9161 5.9161 7.7392 7.7392 13.4603 13.4603 15.0500 15.0500 15.5752 15.5752 15.7510 15.7510 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 k = 0.2500 0.5292 0.0977 ( 5624 PWs) bands (ev): -90.4868 -90.4868 -90.4868 -90.4868 -90.4841 -90.4841 -90.4841 -90.4841 -88.8963 -88.8963 -88.8963 -88.8963 -5.6546 -5.6546 -5.6220 -5.6220 -4.8690 -4.8690 -4.8406 -4.8406 1.4263 1.4263 1.5209 1.5209 2.4062 2.4062 2.7301 2.7301 3.5069 3.5069 3.8176 3.8176 4.5066 4.5066 4.6752 4.6752 5.3410 5.3410 5.4472 5.4472 6.4511 6.4511 7.2892 7.2892 13.9963 13.9963 14.6452 14.6452 15.3372 15.3372 16.1523 16.1523 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 k = 0.3333 0.5774-0.0000 ( 5580 PWs) bands (ev): -90.4854 -90.4854 -90.4854 -90.4854 -90.4854 -90.4854 -90.4854 -90.4854 -88.8963 -88.8963 -88.8962 -88.8962 -5.5266 -5.5266 -5.5049 -5.5049 -4.8126 -4.8126 -4.8125 -4.8125 1.6970 1.6970 1.6998 1.6998 2.0663 2.0663 2.0715 2.0715 3.3908 3.3908 4.1750 4.1750 4.1779 4.1779 4.9372 4.9372 5.2032 5.2032 5.4759 5.4759 5.4760 5.4760 7.8084 7.8084 13.9341 13.9341 14.8299 14.8299 14.8326 14.8326 16.5069 16.5070 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 k = 0.3333 0.5774 0.0977 ( 5604 PWs) bands (ev): -90.4854 -90.4854 -90.4854 -90.4854 -90.4854 -90.4854 -90.4854 -90.4854 -88.8962 -88.8962 -88.8962 -88.8962 -5.5212 -5.5212 -5.5104 -5.5104 -4.8126 -4.8126 -4.8125 -4.8125 1.6596 1.6596 1.6625 1.6625 2.1272 2.1272 2.1326 2.1326 3.5886 3.5886 4.1042 4.1042 4.1071 4.1071 4.1617 4.1617 5.5338 5.5338 5.5339 5.5339 6.1943 6.1943 7.2847 7.2847 14.5873 14.5873 14.5896 14.5896 14.6201 14.6201 16.1023 16.1023 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 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 10.4126 ev ! total energy = -259.27822321 Ry Harris-Foulkes estimate = -259.27822321 Ry estimated scf accuracy < 9.2E-09 Ry The total energy is the sum of the following terms: one-electron contribution = -103.93362827 Ry hartree contribution = 51.00809922 Ry xc contribution = -58.31972968 Ry ewald contribution = -148.03296448 Ry smearing contrib. (-TS) = 0.00000000 Ry convergence has been achieved in 10 iterations Writing output data file Be3N2.save init_run : 1.98s CPU 2.03s WALL ( 1 calls) electrons : 42.33s CPU 43.10s WALL ( 1 calls) Called by init_run: wfcinit : 1.74s CPU 1.77s WALL ( 1 calls) potinit : 0.06s CPU 0.06s WALL ( 1 calls) Called by electrons: c_bands : 36.64s CPU 37.30s WALL ( 10 calls) sum_band : 5.20s CPU 5.26s WALL ( 10 calls) v_of_rho : 0.12s CPU 0.11s WALL ( 11 calls) v_h : 0.00s CPU 0.01s WALL ( 11 calls) v_xc : 0.12s CPU 0.10s WALL ( 11 calls) newd : 0.26s CPU 0.27s WALL ( 11 calls) mix_rho : 0.05s CPU 0.06s WALL ( 10 calls) Called by c_bands: init_us_2 : 0.08s CPU 0.12s WALL ( 798 calls) cegterg : 35.54s CPU 36.05s WALL ( 380 calls) Called by sum_band: sum_band:bec : 0.31s CPU 0.32s WALL ( 380 calls) addusdens : 0.26s CPU 0.27s WALL ( 10 calls) Called by *egterg: h_psi : 22.20s CPU 22.70s WALL ( 1537 calls) s_psi : 1.03s CPU 1.09s WALL ( 1537 calls) g_psi : 0.07s CPU 0.07s WALL ( 1119 calls) cdiaghg : 8.80s CPU 8.87s WALL ( 1499 calls) cegterg:over : 1.46s CPU 1.53s WALL ( 1119 calls) cegterg:upda : 1.34s CPU 1.30s WALL ( 1119 calls) cegterg:last : 0.48s CPU 0.44s WALL ( 385 calls) cdiaghg:chol : 0.48s CPU 0.54s WALL ( 1499 calls) cdiaghg:inve : 0.34s CPU 0.33s WALL ( 1499 calls) cdiaghg:para : 0.56s CPU 0.53s WALL ( 2998 calls) Called by h_psi: h_psi:vloc : 19.04s CPU 19.42s WALL ( 1537 calls) h_psi:vnl : 3.08s CPU 3.15s WALL ( 1537 calls) add_vuspsi : 1.24s CPU 1.25s WALL ( 1537 calls) General routines calbec : 2.42s CPU 2.47s WALL ( 1917 calls) fft : 0.22s CPU 0.20s WALL ( 325 calls) ffts : 0.01s CPU 0.01s WALL ( 84 calls) fftw : 19.46s CPU 19.87s WALL ( 276988 calls) interpolate : 0.08s CPU 0.07s WALL ( 84 calls) Parallel routines fft_scatter : 9.15s CPU 9.56s WALL ( 277397 calls) PWSCF : 46.97s CPU 48.83s WALL This run was terminated on: 14:24:36 3Jan2017 =------------------------------------------------------------------------------= JOB DONE. =------------------------------------------------------------------------------=