Program PWSCF v.5.3.0 (svn rev. 11974) starts on 24Dec2016 at 19:30:21 This program is part of the open-source Quantum ESPRESSO suite for quantum simulation of materials; please cite "P. Giannozzi et al., J. Phys.:Condens. Matter 21 395502 (2009); URL http://www.quantum-espresso.org", in publications or presentations arising from this work. More details at http://www.quantum-espresso.org/quote Parallel version (MPI), running on 36 processors R & G space division: proc/nbgrp/npool/nimage = 36 Waiting for input... Reading input from standard input Current dimensions of program PWSCF are: Max number of different atomic species (ntypx) = 10 Max number of k-points (npk) = 40000 Max angular momentum in pseudopotentials (lmaxx) = 3 Subspace diagonalization in iterative solution of the eigenvalue problem: one sub-group per k-point group (pool) will be used scalapack distributed-memory algorithm (size of sub-group: 4* 4 procs) Parallelization info -------------------- sticks: dense smooth PW G-vecs: dense smooth PW Min 19 19 5 1909 1899 289 Max 20 20 6 1926 1916 312 Sum 703 703 199 68973 68625 10861 bravais-lattice index = 14 lattice parameter (alat) = 5.6486 a.u. unit-cell volume = 710.9281 (a.u.)^3 number of atoms/cell = 8 number of atomic types = 3 number of electrons = 64.00 number of Kohn-Sham states= 76 kinetic-energy cutoff = 80.0000 Ry charge density cutoff = 321.0000 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)= 5.648580 celldm(2)= 1.000000 celldm(3)= 4.554883 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 4.554883 ) 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 0.219545 ) PseudoPot. # 1 for Al read from file: /users/gautes/Pseudo/Al.rel-pbe-n-rrkjus_psl.1.0.0.UPF MD5 check sum: d344aa71f13a435d235890da883ec65e 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 1135 points, 10 beta functions with: l(1) = 0 l(2) = 0 l(3) = 1 l(4) = 1 l(5) = 1 l(6) = 1 l(7) = 2 l(8) = 2 l(9) = 2 l(10) = 2 Q(r) pseudized with 0 coefficients PseudoPot. # 2 for Ti read from file: /users/gautes/Pseudo/Ti.rel-pbe-oncvpsp.UPF MD5 check sum: 490816c065db03488b8f3a1c39de4952 Pseudo is Norm-conserving, Zval = 12.0 Generated using ONCVPSP code by D. R. Hamann Using radial grid of 600 points, 10 beta functions with: l(1) = 0 l(2) = 0 l(3) = 1 l(4) = 1 l(5) = 1 l(6) = 1 l(7) = 2 l(8) = 2 l(9) = 2 l(10) = 2 PseudoPot. # 3 for 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 Al 3.00 26.98150 Al( 1.00) Ti 12.00 47.86700 Ti( 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 ) ( 2.2774414 ) 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 ) ( 2.2774414 ) 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 ) ( 2.2774414 ) 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 ) ( 2.2774414 ) 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 ) ( 2.2774414 ) 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 ) ( 2.2774414 ) 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 ) ( 2.2774414 ) 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 ) ( 2.2774414 ) 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 ) ( 2.2774414 ) 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 ) ( 2.2774414 ) 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 ) ( 2.2774414 ) 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 ) ( 2.2774414 ) 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= 32 Fermi-Dirac smearing, width (Ry)= 0.0010 cart. coord. in units 2pi/alat k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0027548 k( 2) = ( 0.0000000 0.0000000 0.0731815), wk = 0.0055096 k( 3) = ( 0.0000000 0.1049728 -0.0000000), wk = 0.0165289 k( 4) = ( 0.0000000 0.1049728 0.0731815), wk = 0.0330579 k( 5) = ( 0.0000000 0.2099456 -0.0000000), wk = 0.0165289 k( 6) = ( 0.0000000 0.2099456 0.0731815), wk = 0.0330579 k( 7) = ( 0.0000000 0.3149183 -0.0000000), wk = 0.0165289 k( 8) = ( 0.0000000 0.3149183 0.0731815), wk = 0.0330579 k( 9) = ( 0.0000000 0.4198911 -0.0000000), wk = 0.0165289 k( 10) = ( 0.0000000 0.4198911 0.0731815), wk = 0.0330579 k( 11) = ( 0.0000000 0.5248639 -0.0000000), wk = 0.0165289 k( 12) = ( 0.0000000 0.5248639 0.0731815), wk = 0.0330579 k( 13) = ( 0.0909091 0.1574592 -0.0000000), wk = 0.0165289 k( 14) = ( 0.0909091 0.1574592 0.0731815), wk = 0.0330579 k( 15) = ( 0.0909091 0.2624319 -0.0000000), wk = 0.0330579 k( 16) = ( 0.0909091 0.2624319 0.0731815), wk = 0.0661157 k( 17) = ( 0.0909091 0.3674047 -0.0000000), wk = 0.0330579 k( 18) = ( 0.0909091 0.3674047 0.0731815), wk = 0.0661157 k( 19) = ( 0.0909091 0.4723775 -0.0000000), wk = 0.0330579 k( 20) = ( 0.0909091 0.4723775 0.0731815), wk = 0.0661157 k( 21) = ( 0.0909091 0.5773503 -0.0000000), wk = 0.0165289 k( 22) = ( 0.0909091 0.5773503 0.0731815), wk = 0.0330579 k( 23) = ( 0.1818182 0.3149183 -0.0000000), wk = 0.0165289 k( 24) = ( 0.1818182 0.3149183 0.0731815), wk = 0.0330579 k( 25) = ( 0.1818182 0.4198911 -0.0000000), wk = 0.0330579 k( 26) = ( 0.1818182 0.4198911 0.0731815), wk = 0.0661157 k( 27) = ( 0.1818182 0.5248639 -0.0000000), wk = 0.0330579 k( 28) = ( 0.1818182 0.5248639 0.0731815), wk = 0.0661157 k( 29) = ( 0.2727273 0.4723775 -0.0000000), wk = 0.0165289 k( 30) = ( 0.2727273 0.4723775 0.0731815), wk = 0.0330579 k( 31) = ( 0.2727273 0.5773503 -0.0000000), wk = 0.0165289 k( 32) = ( 0.2727273 0.5773503 0.0731815), wk = 0.0330579 cryst. coord. k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0027548 k( 2) = ( 0.0000000 0.0000000 0.3333333), wk = 0.0055096 k( 3) = ( 0.0000000 0.0909091 -0.0000000), wk = 0.0165289 k( 4) = ( 0.0000000 0.0909091 0.3333333), wk = 0.0330579 k( 5) = ( 0.0000000 0.1818182 -0.0000000), wk = 0.0165289 k( 6) = ( 0.0000000 0.1818182 0.3333333), wk = 0.0330579 k( 7) = ( 0.0000000 0.2727273 0.0000000), wk = 0.0165289 k( 8) = ( 0.0000000 0.2727273 0.3333333), wk = 0.0330579 k( 9) = ( 0.0000000 0.3636364 -0.0000000), wk = 0.0165289 k( 10) = ( 0.0000000 0.3636364 0.3333333), wk = 0.0330579 k( 11) = ( 0.0000000 0.4545455 0.0000000), wk = 0.0165289 k( 12) = ( 0.0000000 0.4545455 0.3333333), wk = 0.0330579 k( 13) = ( 0.0909091 0.0909091 -0.0000000), wk = 0.0165289 k( 14) = ( 0.0909091 0.0909091 0.3333333), wk = 0.0330579 k( 15) = ( 0.0909091 0.1818182 0.0000000), wk = 0.0330579 k( 16) = ( 0.0909091 0.1818182 0.3333333), wk = 0.0661157 k( 17) = ( 0.0909091 0.2727273 0.0000000), wk = 0.0330579 k( 18) = ( 0.0909091 0.2727273 0.3333333), wk = 0.0661157 k( 19) = ( 0.0909091 0.3636364 0.0000000), wk = 0.0330579 k( 20) = ( 0.0909091 0.3636364 0.3333333), wk = 0.0661157 k( 21) = ( 0.0909091 0.4545455 0.0000000), wk = 0.0165289 k( 22) = ( 0.0909091 0.4545455 0.3333333), wk = 0.0330579 k( 23) = ( 0.1818182 0.1818182 -0.0000000), wk = 0.0165289 k( 24) = ( 0.1818182 0.1818182 0.3333333), wk = 0.0330579 k( 25) = ( 0.1818182 0.2727273 0.0000000), wk = 0.0330579 k( 26) = ( 0.1818182 0.2727273 0.3333333), wk = 0.0661157 k( 27) = ( 0.1818182 0.3636364 0.0000000), wk = 0.0330579 k( 28) = ( 0.1818182 0.3636364 0.3333333), wk = 0.0661157 k( 29) = ( 0.2727273 0.2727273 0.0000000), wk = 0.0165289 k( 30) = ( 0.2727273 0.2727273 0.3333333), wk = 0.0330579 k( 31) = ( 0.2727273 0.3636364 0.0000000), wk = 0.0165289 k( 32) = ( 0.2727273 0.3636364 0.3333333), wk = 0.0330579 Dense grid: 68973 G-vectors FFT dimensions: ( 36, 36, 150) Smooth grid: 68625 G-vectors FFT dimensions: ( 36, 36, 150) Largest allocated arrays est. size (Mb) dimensions Kohn-Sham Wavefunctions 0.60 Mb ( 518, 76) NL pseudopotentials 0.92 Mb ( 259, 232) Each V/rho on FFT grid 0.10 Mb ( 6480) Each G-vector array 0.01 Mb ( 1920) G-vector shells 0.01 Mb ( 916) Largest temporary arrays est. size (Mb) dimensions Auxiliary wavefunctions 2.40 Mb ( 518, 304) Each subspace H/S matrix 0.09 Mb ( 76, 76) Each matrix 0.54 Mb ( 232, 2, 76) Arrays for rho mixing 0.79 Mb ( 6480, 8) Check: negative/imaginary core charge= -0.000003 0.000000 Initial potential from superposition of free atoms starting charge 63.54771, renormalised to 64.00000 Starting wfc are 32 randomized atomic wfcs + 44 random wfc total cpu time spent up to now is 4.0 secs per-process dynamical memory: 44.1 Mb Self-consistent Calculation iteration # 1 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.00E-02, avg # of iterations = 9.9 total cpu time spent up to now is 25.2 secs total energy = -512.09453814 Ry Harris-Foulkes estimate = -513.51759715 Ry estimated scf accuracy < 1.77688412 Ry iteration # 2 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.78E-03, avg # of iterations = 5.8 total cpu time spent up to now is 39.6 secs total energy = -511.84428158 Ry Harris-Foulkes estimate = -514.69264107 Ry estimated scf accuracy < 7.91897323 Ry iteration # 3 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.78E-03, avg # of iterations = 3.2 total cpu time spent up to now is 48.7 secs total energy = -513.17929371 Ry Harris-Foulkes estimate = -513.21116670 Ry estimated scf accuracy < 0.09426406 Ry iteration # 4 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap c_bands: 1 eigenvalues not converged ethr = 1.47E-04, avg # of iterations = 7.1 total cpu time spent up to now is 60.1 secs total energy = -513.19496793 Ry Harris-Foulkes estimate = -513.20671772 Ry estimated scf accuracy < 0.03850961 Ry iteration # 5 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 6.02E-05, avg # of iterations = 3.2 total cpu time spent up to now is 68.0 secs total energy = -513.19824984 Ry Harris-Foulkes estimate = -513.19976312 Ry estimated scf accuracy < 0.00364956 Ry iteration # 6 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 5.70E-06, avg # of iterations = 7.6 total cpu time spent up to now is 82.3 secs total energy = -513.19975641 Ry Harris-Foulkes estimate = -513.20021956 Ry estimated scf accuracy < 0.00118779 Ry iteration # 7 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.86E-06, avg # of iterations = 3.1 total cpu time spent up to now is 90.5 secs total energy = -513.19994357 Ry Harris-Foulkes estimate = -513.19994605 Ry estimated scf accuracy < 0.00000650 Ry iteration # 8 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.02E-08, avg # of iterations = 5.7 total cpu time spent up to now is 104.5 secs total energy = -513.19995598 Ry Harris-Foulkes estimate = -513.19995838 Ry estimated scf accuracy < 0.00000640 Ry iteration # 9 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.00E-08, avg # of iterations = 2.9 total cpu time spent up to now is 112.7 secs total energy = -513.19995706 Ry Harris-Foulkes estimate = -513.19995709 Ry estimated scf accuracy < 0.00000007 Ry iteration # 10 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.05E-10, avg # of iterations = 4.8 total cpu time spent up to now is 124.7 secs End of self-consistent calculation k = 0.0000 0.0000 0.0000 ( 8461 PWs) bands (ev): -44.1700 -44.1700 -44.1699 -44.1699 -44.0988 -44.0988 -44.0987 -44.0987 -20.8997 -20.8997 -20.8976 -20.8976 -20.6492 -20.6492 -20.6479 -20.6479 -20.2335 -20.2335 -20.2325 -20.2325 -20.0161 -20.0161 -20.0140 -20.0140 -19.9888 -19.9888 -19.9887 -19.9887 -19.9470 -19.9470 -19.9469 -19.9469 -2.9629 -2.9629 -2.9520 -2.9520 4.3425 4.3425 4.7002 4.7002 6.1289 6.1289 6.9324 6.9324 8.5661 8.5661 8.5675 8.5675 8.5728 8.5728 8.5742 8.5742 9.6362 9.6362 10.7909 10.7909 12.2831 12.2831 12.8560 12.8560 13.3027 13.3027 13.3201 13.3201 13.3293 13.3293 13.3472 13.3472 14.2802 14.2802 14.2914 14.2914 14.3276 14.3277 14.3394 14.3394 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.8501 0.8501 0.0000 0.0000 0.0000 0.0000 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 0.0732 ( 8485 PWs) bands (ev): -44.1700 -44.1700 -44.1699 -44.1699 -44.0988 -44.0988 -44.0987 -44.0987 -20.8991 -20.8991 -20.8981 -20.8981 -20.6489 -20.6489 -20.6482 -20.6482 -20.2332 -20.2332 -20.2328 -20.2328 -20.0156 -20.0156 -20.0145 -20.0145 -19.9887 -19.9887 -19.9887 -19.9887 -19.9470 -19.9470 -19.9469 -19.9469 -2.9602 -2.9602 -2.9548 -2.9548 4.4149 4.4149 4.5889 4.5889 6.3320 6.3320 6.7243 6.7243 8.5665 8.5665 8.5672 8.5672 8.5732 8.5732 8.5739 8.5739 9.9056 9.9056 10.4609 10.4609 12.4891 12.4891 12.7576 12.7576 13.3070 13.3070 13.3157 13.3157 13.3337 13.3337 13.3427 13.3427 14.2915 14.2916 14.3029 14.3029 14.3152 14.3152 14.3268 14.3268 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9999 0.9999 0.0000 0.0000 0.0000 0.0000 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 0.1050-0.0000 ( 8522 PWs) bands (ev): -44.1636 -44.1636 -44.1635 -44.1635 -44.0950 -44.0950 -44.0949 -44.0949 -20.8983 -20.8983 -20.8964 -20.8964 -20.6643 -20.6643 -20.6631 -20.6631 -20.2442 -20.2442 -20.2432 -20.2432 -20.0367 -20.0367 -20.0351 -20.0351 -20.0006 -20.0006 -20.0002 -20.0002 -19.9668 -19.9668 -19.9668 -19.9668 -2.8964 -2.8964 -2.8870 -2.8870 4.5245 4.5245 4.8407 4.8407 6.2996 6.2996 7.0528 7.0528 8.2064 8.2064 8.3698 8.3698 8.5688 8.5688 8.5702 8.5702 9.9368 9.9368 10.7672 10.7672 12.3496 12.3496 12.9143 12.9143 12.9718 12.9718 13.0262 13.0262 13.4402 13.4402 13.4621 13.4621 13.8361 13.8361 14.1288 14.1288 14.1960 14.1960 14.2511 14.2511 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0721 0.0721 0.0011 0.0011 0.0000 0.0000 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 0.1050 0.0732 ( 8520 PWs) bands (ev): -44.1636 -44.1636 -44.1636 -44.1636 -44.0950 -44.0950 -44.0949 -44.0949 -20.8978 -20.8978 -20.8969 -20.8969 -20.6640 -20.6640 -20.6634 -20.6634 -20.2440 -20.2440 -20.2435 -20.2435 -20.0363 -20.0363 -20.0355 -20.0355 -20.0005 -20.0005 -20.0003 -20.0003 -19.9668 -19.9668 -19.9668 -19.9668 -2.8941 -2.8941 -2.8894 -2.8894 4.5898 4.5898 4.7444 4.7444 6.4830 6.4830 6.8493 6.8493 8.2702 8.2702 8.3454 8.3454 8.5691 8.5691 8.5698 8.5698 10.1219 10.1219 10.5276 10.5276 12.5241 12.5241 12.7981 12.7981 12.9834 12.9834 13.0038 13.0038 13.4456 13.4456 13.4565 13.4565 13.9159 13.9159 14.0594 14.0594 14.2092 14.2092 14.2367 14.2367 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9975 0.9975 0.0005 0.0005 0.0001 0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.2099-0.0000 ( 8558 PWs) bands (ev): -44.1463 -44.1463 -44.1462 -44.1462 -44.0851 -44.0851 -44.0850 -44.0850 -20.8986 -20.8986 -20.8972 -20.8972 -20.7100 -20.7100 -20.7091 -20.7091 -20.2718 -20.2718 -20.2708 -20.2708 -20.0953 -20.0953 -20.0943 -20.0943 -20.0435 -20.0435 -20.0433 -20.0433 -19.9954 -19.9954 -19.9949 -19.9949 -2.7224 -2.7224 -2.7165 -2.7165 5.0505 5.0505 5.2601 5.2601 6.7462 6.7462 7.3613 7.3613 7.5968 7.5968 7.9249 7.9249 8.5514 8.5514 8.5529 8.5529 10.3288 10.3288 10.8107 10.8107 12.1762 12.1762 12.3248 12.3248 12.5581 12.5581 13.2210 13.2210 13.2731 13.2731 13.7317 13.7317 13.7779 13.7779 13.9432 13.9432 14.2483 14.2483 14.3031 14.3031 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 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 0.2099 0.0732 ( 8555 PWs) bands (ev): -44.1463 -44.1463 -44.1462 -44.1462 -44.0851 -44.0851 -44.0851 -44.0851 -20.8982 -20.8982 -20.8975 -20.8975 -20.7097 -20.7097 -20.7093 -20.7093 -20.2715 -20.2715 -20.2710 -20.2710 -20.0951 -20.0951 -20.0945 -20.0945 -20.0435 -20.0435 -20.0434 -20.0434 -19.9953 -19.9953 -19.9950 -19.9950 -2.7210 -2.7210 -2.7180 -2.7180 5.0962 5.0962 5.1998 5.1998 6.8723 6.8723 7.1510 7.1510 7.7387 7.7387 7.8751 7.8751 8.5518 8.5518 8.5526 8.5526 10.4418 10.4418 10.6802 10.6802 12.2196 12.2196 12.2880 12.2880 12.6691 12.6691 12.9274 12.9274 13.5722 13.5722 13.7429 13.7429 13.7655 13.7655 13.8369 13.8369 14.2616 14.2616 14.2889 14.2889 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0289 0.0289 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 0.3149-0.0000 ( 8586 PWs) bands (ev): -44.1227 -44.1227 -44.1226 -44.1226 -44.0729 -44.0729 -44.0729 -44.0729 -20.9093 -20.9093 -20.9084 -20.9084 -20.7820 -20.7820 -20.7813 -20.7813 -20.3020 -20.3020 -20.3011 -20.3011 -20.1705 -20.1705 -20.1697 -20.1697 -20.0990 -20.0990 -20.0986 -20.0986 -20.0142 -20.0142 -20.0134 -20.0134 -2.5049 -2.5049 -2.5022 -2.5022 5.7574 5.7574 6.0157 6.0157 6.9309 6.9309 7.3994 7.3994 7.5237 7.5237 7.7386 7.7386 8.4980 8.4980 8.5004 8.5004 10.5354 10.5354 11.0898 11.0898 11.5730 11.5730 11.7666 11.7666 12.4427 12.4427 12.6575 12.6575 13.6226 13.6226 13.8612 13.8612 14.0397 14.0397 14.1342 14.1342 14.5596 14.5596 14.7028 14.7028 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.3149 0.0732 ( 8589 PWs) bands (ev): -44.1226 -44.1226 -44.1226 -44.1226 -44.0729 -44.0729 -44.0729 -44.0729 -20.9091 -20.9091 -20.9086 -20.9086 -20.7818 -20.7818 -20.7815 -20.7815 -20.3018 -20.3018 -20.3013 -20.3013 -20.1703 -20.1703 -20.1699 -20.1699 -20.0989 -20.0989 -20.0987 -20.0987 -20.0140 -20.0140 -20.0136 -20.0136 -2.5042 -2.5042 -2.5029 -2.5029 5.8089 5.8089 5.9341 5.9341 7.0572 7.0572 7.2791 7.2791 7.5898 7.5898 7.6849 7.6849 8.4986 8.4986 8.4998 8.4998 10.6634 10.6634 10.9323 10.9323 11.6423 11.6423 11.7314 11.7314 12.4917 12.4917 12.5977 12.5977 13.6848 13.6848 13.8021 13.8021 14.0614 14.0614 14.1085 14.1085 14.6422 14.6422 14.7135 14.7135 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.4199-0.0000 ( 8610 PWs) bands (ev): -44.0994 -44.0994 -44.0993 -44.0993 -44.0632 -44.0632 -44.0631 -44.0631 -20.9298 -20.9298 -20.9292 -20.9292 -20.8610 -20.8610 -20.8606 -20.8606 -20.3194 -20.3194 -20.3186 -20.3186 -20.2377 -20.2377 -20.2370 -20.2370 -20.1356 -20.1356 -20.1350 -20.1350 -20.0302 -20.0302 -20.0295 -20.0295 -2.3161 -2.3161 -2.3150 -2.3150 6.1960 6.1960 6.5427 6.5427 7.1600 7.1600 7.6376 7.6376 7.7602 7.7602 8.0536 8.0536 8.4239 8.4239 8.4277 8.4277 10.8169 10.8169 11.1490 11.1490 11.3916 11.3916 11.4855 11.4855 11.6647 11.6647 11.7779 11.7779 13.9166 13.9166 14.0847 14.0847 14.3875 14.3875 14.4010 14.4010 14.5417 14.5417 14.7731 14.7731 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.4199 0.0732 ( 8595 PWs) bands (ev): -44.0994 -44.0994 -44.0993 -44.0993 -44.0632 -44.0632 -44.0631 -44.0631 -20.9296 -20.9296 -20.9294 -20.9294 -20.8609 -20.8609 -20.8607 -20.8607 -20.3192 -20.3192 -20.3188 -20.3188 -20.2375 -20.2375 -20.2372 -20.2372 -20.1354 -20.1354 -20.1352 -20.1352 -20.0300 -20.0300 -20.0297 -20.0297 -2.3158 -2.3158 -2.3153 -2.3153 6.2585 6.2585 6.4204 6.4204 7.3146 7.3146 7.5338 7.5338 7.8376 7.8376 7.9737 7.9737 8.4249 8.4249 8.4267 8.4267 10.9046 10.9046 11.0689 11.0689 11.4157 11.4157 11.4607 11.4607 11.6954 11.6954 11.7524 11.7524 13.9485 13.9485 14.0308 14.0308 14.4281 14.4281 14.4743 14.4743 14.5003 14.5003 14.6582 14.6582 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.5249-0.0000 ( 8594 PWs) bands (ev): -44.0839 -44.0839 -44.0838 -44.0838 -44.0590 -44.0590 -44.0589 -44.0589 -20.9430 -20.9430 -20.9427 -20.9427 -20.9171 -20.9171 -20.9167 -20.9167 -20.3207 -20.3207 -20.3201 -20.3201 -20.2801 -20.2801 -20.2795 -20.2795 -20.1508 -20.1508 -20.1502 -20.1502 -20.0406 -20.0406 -20.0399 -20.0399 -2.2094 -2.2094 -2.2085 -2.2085 6.2276 6.2276 6.3248 6.3248 7.8551 7.8551 7.8967 7.8967 8.3710 8.3710 8.3756 8.3756 8.6066 8.6066 8.8312 8.8312 10.2355 10.2355 10.4496 10.4496 10.9166 10.9166 11.0191 11.0191 11.6132 11.6132 11.6387 11.6387 14.0421 14.0421 14.3668 14.3668 14.3851 14.3851 14.6063 14.6063 14.6456 14.6456 14.8503 14.8504 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.5249 0.0732 ( 8610 PWs) bands (ev): -44.0839 -44.0839 -44.0838 -44.0838 -44.0590 -44.0590 -44.0590 -44.0590 -20.9430 -20.9430 -20.9428 -20.9428 -20.9170 -20.9170 -20.9168 -20.9168 -20.3205 -20.3205 -20.3202 -20.3202 -20.2800 -20.2800 -20.2797 -20.2797 -20.1507 -20.1507 -20.1503 -20.1503 -20.0404 -20.0404 -20.0400 -20.0400 -2.2091 -2.2091 -2.2087 -2.2087 6.2508 6.2508 6.2993 6.2993 7.8633 7.8633 7.8837 7.8837 8.3721 8.3721 8.3744 8.3744 8.6680 8.6680 8.7799 8.7799 10.2742 10.2742 10.3770 10.3770 10.9573 10.9573 11.0046 11.0046 11.6210 11.6210 11.6339 11.6339 14.1187 14.1187 14.2750 14.2750 14.4464 14.4464 14.5506 14.5506 14.6880 14.6880 14.7875 14.7875 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 = 0.0909 0.1575-0.0000 ( 8544 PWs) bands (ev): -44.1518 -44.1518 -44.1517 -44.1517 -44.0882 -44.0882 -44.0881 -44.0881 -20.8977 -20.8977 -20.8962 -20.8962 -20.6945 -20.6945 -20.6936 -20.6936 -20.2630 -20.2630 -20.2621 -20.2621 -20.0780 -20.0780 -20.0769 -20.0769 -20.0259 -20.0259 -20.0256 -20.0256 -19.9919 -19.9919 -19.9914 -19.9914 -2.7763 -2.7763 -2.7693 -2.7693 4.8814 4.8814 5.1189 5.1189 6.6129 6.6129 7.2678 7.2678 7.7762 7.7762 8.0615 8.0615 8.5225 8.5225 8.5457 8.5457 10.2755 10.2755 10.7685 10.7685 12.4335 12.4335 12.4626 12.4626 12.5454 12.5454 13.0723 13.0723 13.5139 13.5139 13.6129 13.6129 13.6412 13.6412 14.0025 14.0025 14.0644 14.0644 14.2049 14.2049 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 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 = 0.0909 0.1575 0.0732 ( 8553 PWs) bands (ev): -44.1517 -44.1517 -44.1517 -44.1517 -44.0882 -44.0882 -44.0881 -44.0881 -20.8974 -20.8974 -20.8966 -20.8966 -20.6943 -20.6943 -20.6938 -20.6938 -20.2628 -20.2628 -20.2623 -20.2623 -20.0777 -20.0777 -20.0772 -20.0772 -20.0258 -20.0258 -20.0256 -20.0256 -19.9918 -19.9918 -19.9915 -19.9915 -2.7745 -2.7745 -2.7711 -2.7711 4.9325 4.9325 5.0496 5.0496 6.7566 6.7566 7.0662 7.0662 7.8920 7.8920 8.0185 8.0185 8.5281 8.5281 8.5397 8.5397 10.3879 10.3879 10.6315 10.6315 12.4684 12.4684 12.4710 12.4710 12.6366 12.6366 12.9009 12.9009 13.5316 13.5316 13.5692 13.5692 13.8323 13.8323 14.0154 14.0154 14.0478 14.0478 14.0905 14.0905 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.1728 0.1728 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 = 0.0909 0.2624-0.0000 ( 8579 PWs) bands (ev): -44.1313 -44.1313 -44.1312 -44.1312 -44.0771 -44.0771 -44.0771 -44.0771 -20.9033 -20.9033 -20.9022 -20.9022 -20.7527 -20.7527 -20.7520 -20.7520 -20.2904 -20.2904 -20.2894 -20.2894 -20.1465 -20.1465 -20.1457 -20.1457 -20.0769 -20.0769 -20.0766 -20.0766 -20.0143 -20.0143 -20.0135 -20.0135 -2.5810 -2.5810 -2.5774 -2.5774 5.5464 5.5464 5.6716 5.6716 7.0852 7.0852 7.3008 7.3008 7.5861 7.5861 7.6777 7.6777 8.4088 8.4088 8.4864 8.4864 10.5848 10.5848 10.9230 10.9230 11.8501 11.8501 12.0546 12.0546 12.4964 12.4964 13.0092 13.0092 13.2428 13.2428 13.5773 13.5773 13.6664 13.6664 14.3262 14.3262 14.3520 14.3520 14.4875 14.4875 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0001 0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0909 0.2624 0.0732 ( 8574 PWs) bands (ev): -44.1312 -44.1312 -44.1312 -44.1312 -44.0771 -44.0771 -44.0771 -44.0771 -20.9031 -20.9031 -20.9025 -20.9025 -20.7525 -20.7525 -20.7522 -20.7522 -20.2901 -20.2901 -20.2896 -20.2896 -20.1463 -20.1463 -20.1459 -20.1459 -20.0769 -20.0769 -20.0766 -20.0766 -20.0141 -20.0141 -20.0137 -20.0137 -2.5801 -2.5801 -2.5783 -2.5783 5.5752 5.5752 5.6375 5.6375 7.1409 7.1409 7.2481 7.2481 7.6090 7.6090 7.6540 7.6540 8.4278 8.4278 8.4663 8.4663 10.6654 10.6654 10.8334 10.8334 11.8923 11.8923 11.9877 11.9877 12.6278 12.6278 12.8718 12.8718 13.2948 13.2948 13.4253 13.4253 13.9148 13.9148 14.1952 14.1952 14.3939 14.3939 14.4441 14.4441 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.6384 0.6384 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 = 0.0909 0.3674-0.0000 ( 8603 PWs) bands (ev): -44.1077 -44.1077 -44.1076 -44.1076 -44.0663 -44.0663 -44.0662 -44.0662 -20.9193 -20.9193 -20.9186 -20.9186 -20.8268 -20.8268 -20.8263 -20.8263 -20.3121 -20.3121 -20.3112 -20.3112 -20.2167 -20.2167 -20.2160 -20.2160 -20.1252 -20.1252 -20.1247 -20.1247 -20.0335 -20.0335 -20.0327 -20.0327 -2.3791 -2.3791 -2.3777 -2.3777 6.1640 6.1640 6.6232 6.6232 6.7800 6.7800 7.5242 7.5242 7.6427 7.6427 7.8894 7.8894 8.2945 8.2945 8.4269 8.4269 10.7816 10.7816 11.2589 11.2589 11.4020 11.4020 11.7224 11.7224 12.1778 12.1778 12.3035 12.3035 13.3273 13.3273 13.7305 13.7305 13.8933 13.8933 14.5441 14.5441 14.5580 14.5580 14.8464 14.8464 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 = 0.0909 0.3674 0.0732 ( 8606 PWs) bands (ev): -44.1077 -44.1077 -44.1077 -44.1077 -44.0663 -44.0663 -44.0662 -44.0662 -20.9191 -20.9191 -20.9188 -20.9188 -20.8267 -20.8267 -20.8264 -20.8264 -20.3119 -20.3119 -20.3114 -20.3114 -20.2165 -20.2165 -20.2162 -20.2162 -20.1251 -20.1251 -20.1248 -20.1248 -20.0333 -20.0333 -20.0329 -20.0329 -2.3788 -2.3788 -2.3781 -2.3781 6.2281 6.2281 6.4102 6.4102 7.0399 7.0399 7.3415 7.3415 7.7482 7.7482 7.8474 7.8474 8.3284 8.3284 8.3935 8.3935 10.8807 10.8807 11.0975 11.0975 11.5192 11.5192 11.6561 11.6561 12.2151 12.2151 12.2797 12.2797 13.3924 13.3924 13.5728 13.5728 14.0808 14.0808 14.3648 14.3648 14.6576 14.6576 14.7821 14.7821 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 = 0.0909 0.4724-0.0000 ( 8598 PWs) bands (ev): -44.0879 -44.0879 -44.0878 -44.0878 -44.0597 -44.0597 -44.0597 -44.0597 -20.9367 -20.9367 -20.9363 -20.9363 -20.8925 -20.8925 -20.8921 -20.8921 -20.3212 -20.3212 -20.3205 -20.3205 -20.2695 -20.2695 -20.2690 -20.2690 -20.1523 -20.1523 -20.1517 -20.1517 -20.0490 -20.0490 -20.0482 -20.0482 -2.2331 -2.2331 -2.2323 -2.2323 6.3319 6.3319 6.4845 6.4845 7.7360 7.7360 7.8851 7.8851 7.9451 7.9451 8.2191 8.2191 8.2421 8.2421 8.5598 8.5598 10.9952 10.9952 11.0190 11.0190 11.0943 11.0943 11.3704 11.3704 11.5330 11.5330 11.6463 11.6463 13.5855 13.5855 13.6622 13.6622 14.2221 14.2221 14.4504 14.4504 14.8151 14.8151 15.1666 15.1686 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 = 0.0909 0.4724 0.0732 ( 8602 PWs) bands (ev): -44.0878 -44.0878 -44.0878 -44.0878 -44.0597 -44.0597 -44.0597 -44.0597 -20.9366 -20.9366 -20.9364 -20.9364 -20.8924 -20.8924 -20.8922 -20.8922 -20.3211 -20.3211 -20.3207 -20.3207 -20.2694 -20.2694 -20.2691 -20.2691 -20.1522 -20.1522 -20.1518 -20.1518 -20.0488 -20.0488 -20.0484 -20.0484 -2.2329 -2.2329 -2.2325 -2.2325 6.3662 6.3662 6.4420 6.4420 7.7690 7.7690 7.8328 7.8328 8.0175 8.0175 8.1235 8.1235 8.3546 8.3546 8.4920 8.4920 10.9860 10.9860 10.9909 10.9909 11.1926 11.1926 11.3194 11.3194 11.5566 11.5566 11.6134 11.6134 13.6212 13.6212 13.6761 13.6761 14.2226 14.2226 14.3470 14.3470 14.8940 14.8940 15.0377 15.0377 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 = 0.0909 0.5774-0.0000 ( 8614 PWs) bands (ev): -44.0794 -44.0794 -44.0794 -44.0794 -44.0583 -44.0583 -44.0583 -44.0583 -20.9408 -20.9408 -20.9406 -20.9406 -20.9221 -20.9221 -20.9219 -20.9219 -20.3212 -20.3212 -20.3207 -20.3207 -20.2910 -20.2910 -20.2906 -20.2906 -20.1598 -20.1598 -20.1591 -20.1591 -20.0553 -20.0553 -20.0546 -20.0546 -2.1805 -2.1805 -2.1798 -2.1798 6.3128 6.3128 6.3814 6.3814 7.9099 7.9099 7.9406 7.9406 8.1518 8.1518 8.1908 8.1908 9.2879 9.2879 9.3130 9.3130 9.7708 9.7708 10.1249 10.1249 11.0697 11.0697 11.1408 11.1408 11.6848 11.6848 11.7140 11.7140 13.6611 13.6611 13.8321 13.8321 14.0899 14.0899 14.5492 14.5492 15.0392 15.0393 15.2454 15.2455 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 = 0.0909 0.5774 0.0732 ( 8612 PWs) bands (ev): -44.0794 -44.0794 -44.0794 -44.0794 -44.0583 -44.0583 -44.0583 -44.0583 -20.9408 -20.9408 -20.9406 -20.9406 -20.9221 -20.9221 -20.9219 -20.9219 -20.3212 -20.3212 -20.3208 -20.3208 -20.2910 -20.2910 -20.2906 -20.2906 -20.1596 -20.1596 -20.1592 -20.1592 -20.0551 -20.0551 -20.0547 -20.0547 -2.1803 -2.1803 -2.1800 -2.1800 6.3295 6.3295 6.3638 6.3638 7.9165 7.9165 7.9317 7.9317 8.1621 8.1621 8.1816 8.1816 9.2958 9.2958 9.3093 9.3093 9.8484 9.8484 10.0240 10.0240 11.0962 11.0962 11.1299 11.1299 11.6955 11.6955 11.7109 11.7109 13.6735 13.6735 13.7643 13.7643 14.2216 14.2216 14.4418 14.4418 15.0921 15.0921 15.1900 15.1900 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 = 0.1818 0.3149-0.0000 ( 8602 PWs) bands (ev): -44.1107 -44.1107 -44.1107 -44.1107 -44.0675 -44.0675 -44.0674 -44.0674 -20.9145 -20.9145 -20.9138 -20.9138 -20.8116 -20.8116 -20.8111 -20.8111 -20.3065 -20.3065 -20.3056 -20.3056 -20.2115 -20.2115 -20.2109 -20.2109 -20.1184 -20.1184 -20.1179 -20.1179 -20.0416 -20.0416 -20.0407 -20.0407 -2.4025 -2.4025 -2.4010 -2.4010 6.2315 6.2315 6.3550 6.3550 6.9743 6.9743 7.5306 7.5306 7.5659 7.5659 7.8147 7.8147 8.1273 8.1273 8.4064 8.4064 10.9446 10.9446 11.0412 11.0412 11.5735 11.5735 12.1097 12.1097 12.3983 12.3983 12.5564 12.5564 12.7885 12.7885 13.3922 13.3922 13.7907 13.7907 14.5210 14.5210 14.5494 14.5494 14.7283 14.7283 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9988 0.9988 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1818 0.3149 0.0732 ( 8590 PWs) bands (ev): -44.1107 -44.1107 -44.1107 -44.1107 -44.0675 -44.0675 -44.0675 -44.0675 -20.9143 -20.9143 -20.9139 -20.9139 -20.8115 -20.8115 -20.8113 -20.8113 -20.3063 -20.3063 -20.3058 -20.3058 -20.2114 -20.2114 -20.2110 -20.2110 -20.1184 -20.1184 -20.1179 -20.1179 -20.0414 -20.0414 -20.0409 -20.0409 -2.4021 -2.4021 -2.4014 -2.4014 6.2563 6.2563 6.3165 6.3165 7.0706 7.0706 7.2941 7.2941 7.7311 7.7311 7.8004 7.8004 8.1963 8.1963 8.3378 8.3378 10.9701 10.9701 11.0182 11.0182 11.6563 11.6563 11.8861 11.8861 12.5118 12.5118 12.6825 12.6825 12.7975 12.7975 13.1793 13.1793 13.9951 13.9951 14.3411 14.3411 14.6396 14.6396 14.7666 14.7667 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9976 0.9976 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1818 0.4199-0.0000 ( 8617 PWs) bands (ev): -44.0902 -44.0902 -44.0901 -44.0901 -44.0602 -44.0602 -44.0602 -44.0602 -20.9281 -20.9281 -20.9277 -20.9277 -20.8692 -20.8692 -20.8688 -20.8688 -20.3197 -20.3197 -20.3190 -20.3190 -20.2652 -20.2652 -20.2648 -20.2648 -20.1550 -20.1550 -20.1542 -20.1542 -20.0672 -20.0672 -20.0663 -20.0663 -2.2459 -2.2459 -2.2453 -2.2453 6.5631 6.5631 6.7521 6.7521 7.2897 7.2897 7.8680 7.8680 7.8821 7.8821 7.9064 7.9064 7.9926 7.9926 8.5308 8.5308 11.1455 11.1455 11.3501 11.3501 11.3784 11.3784 11.7432 11.7432 12.0915 12.0915 12.1186 12.1186 12.8221 12.8221 13.0024 13.0024 14.1697 14.1697 14.2438 14.2438 14.3695 14.3695 15.0496 15.0496 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9855 0.9855 0.0001 0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1818 0.4199 0.0732 ( 8604 PWs) bands (ev): -44.0902 -44.0902 -44.0902 -44.0902 -44.0602 -44.0602 -44.0602 -44.0602 -20.9280 -20.9280 -20.9278 -20.9278 -20.8691 -20.8691 -20.8689 -20.8689 -20.3196 -20.3196 -20.3191 -20.3191 -20.2651 -20.2651 -20.2648 -20.2648 -20.1549 -20.1549 -20.1543 -20.1543 -20.0670 -20.0670 -20.0665 -20.0665 -2.2457 -2.2457 -2.2455 -2.2455 6.5996 6.5996 6.6902 6.6902 7.4009 7.4009 7.6390 7.6390 7.8919 7.8919 7.8967 7.8967 8.2202 8.2202 8.4421 8.4421 11.1709 11.1709 11.2452 11.2452 11.5521 11.5521 11.7595 11.7595 11.9491 11.9491 12.0562 12.0562 12.9448 12.9448 13.0518 13.0518 14.0265 14.0265 14.1911 14.1911 14.5474 14.5474 14.8808 14.8808 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0082 0.0082 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1818 0.5249-0.0000 ( 8604 PWs) bands (ev): -44.0759 -44.0759 -44.0759 -44.0759 -44.0579 -44.0579 -44.0579 -44.0579 -20.9354 -20.9354 -20.9351 -20.9351 -20.9067 -20.9067 -20.9064 -20.9064 -20.3347 -20.3347 -20.3341 -20.3341 -20.2901 -20.2901 -20.2899 -20.2899 -20.1714 -20.1714 -20.1705 -20.1705 -20.0841 -20.0841 -20.0832 -20.0832 -2.1563 -2.1563 -2.1559 -2.1559 6.5638 6.5638 6.6237 6.6237 7.7166 7.7166 7.8015 7.8015 7.9683 7.9683 8.0053 8.0053 9.0581 9.0581 9.2984 9.2984 10.5638 10.5638 10.7429 10.7429 11.3515 11.3515 11.4996 11.4996 11.6098 11.6098 11.9244 11.9244 12.8169 12.8169 13.2373 13.2373 14.1680 14.1680 14.3918 14.3918 14.5217 14.5217 15.0906 15.0906 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9901 0.9901 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1818 0.5249 0.0732 ( 8600 PWs) bands (ev): -44.0759 -44.0759 -44.0759 -44.0759 -44.0579 -44.0579 -44.0579 -44.0579 -20.9353 -20.9353 -20.9351 -20.9351 -20.9066 -20.9066 -20.9065 -20.9065 -20.3346 -20.3346 -20.3341 -20.3341 -20.2901 -20.2901 -20.2899 -20.2899 -20.1713 -20.1713 -20.1706 -20.1706 -20.0839 -20.0839 -20.0834 -20.0834 -2.1562 -2.1562 -2.1560 -2.1560 6.5783 6.5783 6.6082 6.6082 7.7371 7.7371 7.7795 7.7795 7.9767 7.9767 7.9949 7.9949 9.1185 9.1185 9.2384 9.2384 10.6037 10.6037 10.6924 10.6924 11.3729 11.3729 11.4333 11.4333 11.7207 11.7207 11.8700 11.8700 12.9169 12.9169 13.1318 13.1318 14.1513 14.1513 14.2415 14.2415 14.7270 14.7270 14.9933 14.9933 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0604 0.0604 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2727 0.4724-0.0000 ( 8598 PWs) bands (ev): -44.0746 -44.0746 -44.0745 -44.0745 -44.0578 -44.0578 -44.0578 -44.0578 -20.9318 -20.9318 -20.9315 -20.9315 -20.8965 -20.8965 -20.8962 -20.8962 -20.3443 -20.3443 -20.3437 -20.3437 -20.2871 -20.2871 -20.2870 -20.2870 -20.1750 -20.1750 -20.1739 -20.1739 -20.1002 -20.1002 -20.0993 -20.0993 -2.1468 -2.1468 -2.1466 -2.1466 6.7855 6.7855 6.8301 6.8301 7.4127 7.4127 7.5378 7.5378 7.9935 7.9935 8.0376 8.0376 8.9424 8.9424 9.2254 9.2254 11.2238 11.2238 11.2393 11.2393 11.4507 11.4507 11.5349 11.5349 11.8802 11.8802 12.0782 12.0782 12.1879 12.1879 12.9270 12.9270 13.8703 13.8703 14.1951 14.1951 14.4621 14.4621 14.9000 14.9000 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0296 0.0296 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2727 0.4724 0.0732 ( 8617 PWs) bands (ev): -44.0746 -44.0746 -44.0745 -44.0745 -44.0578 -44.0578 -44.0578 -44.0578 -20.9318 -20.9318 -20.9316 -20.9316 -20.8965 -20.8965 -20.8963 -20.8963 -20.3443 -20.3443 -20.3438 -20.3438 -20.2871 -20.2871 -20.2870 -20.2870 -20.1749 -20.1749 -20.1740 -20.1740 -20.1001 -20.1001 -20.0994 -20.0994 -2.1467 -2.1467 -2.1466 -2.1466 6.7958 6.7958 6.8179 6.8179 7.4435 7.4435 7.5059 7.5059 8.0024 8.0024 8.0240 8.0240 9.0141 9.0141 9.1549 9.1549 11.2274 11.2274 11.2414 11.2414 11.4917 11.4917 11.5693 11.5693 11.8381 11.8381 11.8452 11.8452 12.5193 12.5193 12.8186 12.8186 13.8644 13.8644 14.0032 14.0032 14.6126 14.6126 14.8756 14.8756 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9888 0.9888 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2727 0.5774-0.0000 ( 8602 PWs) bands (ev): -44.0664 -44.0664 -44.0664 -44.0664 -44.0592 -44.0592 -44.0592 -44.0592 -20.9324 -20.9324 -20.9321 -20.9321 -20.9053 -20.9053 -20.9050 -20.9050 -20.3605 -20.3605 -20.3600 -20.3600 -20.2916 -20.2916 -20.2916 -20.2916 -20.1784 -20.1784 -20.1772 -20.1772 -20.1155 -20.1155 -20.1145 -20.1145 -2.1104 -2.1104 -2.1103 -2.1103 6.8767 6.8767 6.9078 6.9078 7.3199 7.3199 7.3612 7.3612 8.0549 8.0549 8.0848 8.0848 10.0176 10.0176 10.0515 10.0515 10.5243 10.5243 10.6936 10.6936 11.3917 11.3917 11.5640 11.5640 11.6401 11.6401 11.8325 11.8325 12.1384 12.1384 13.0856 13.0856 14.0237 14.0237 14.2528 14.2528 14.4782 14.4782 14.5422 14.5422 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2727 0.5774 0.0732 ( 8610 PWs) bands (ev): -44.0664 -44.0664 -44.0664 -44.0664 -44.0592 -44.0592 -44.0592 -44.0592 -20.9324 -20.9324 -20.9321 -20.9321 -20.9053 -20.9053 -20.9050 -20.9050 -20.3604 -20.3604 -20.3600 -20.3600 -20.2916 -20.2916 -20.2916 -20.2916 -20.1784 -20.1784 -20.1773 -20.1773 -20.1154 -20.1154 -20.1147 -20.1147 -2.1104 -2.1104 -2.1104 -2.1104 6.8842 6.8842 6.8998 6.8998 7.3302 7.3302 7.3509 7.3509 8.0622 8.0622 8.0771 8.0771 10.0367 10.0367 10.0574 10.0574 10.5431 10.5431 10.6271 10.6271 11.3996 11.3996 11.4904 11.4904 11.7033 11.7033 11.7715 11.7715 12.4134 12.4134 12.8517 12.8517 13.9868 13.9868 14.0650 14.0650 14.7125 14.7125 14.7517 14.7517 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.8855 0.8855 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 the Fermi energy is 12.8796 ev ! total energy = -513.19995713 Ry Harris-Foulkes estimate = -513.19995713 Ry estimated scf accuracy < 1.6E-09 Ry The total energy is the sum of the following terms: one-electron contribution = -313.91994775 Ry hartree contribution = 181.61965616 Ry xc contribution = -74.32137149 Ry ewald contribution = -306.57807704 Ry smearing contrib. (-TS) = -0.00021700 Ry convergence has been achieved in 10 iterations Writing output data file Ti2AlN.save init_run : 2.42s CPU 2.51s WALL ( 1 calls) electrons : 119.52s CPU 120.77s WALL ( 1 calls) Called by init_run: wfcinit : 2.15s CPU 2.21s WALL ( 1 calls) potinit : 0.03s CPU 0.03s WALL ( 1 calls) Called by electrons: c_bands : 107.68s CPU 108.78s WALL ( 10 calls) sum_band : 10.88s CPU 10.97s WALL ( 10 calls) v_of_rho : 0.04s CPU 0.05s WALL ( 11 calls) v_h : 0.00s CPU 0.00s WALL ( 11 calls) v_xc : 0.04s CPU 0.04s WALL ( 11 calls) newd : 0.90s CPU 0.90s WALL ( 11 calls) mix_rho : 0.05s CPU 0.05s WALL ( 10 calls) Called by c_bands: init_us_2 : 0.33s CPU 0.38s WALL ( 672 calls) cegterg : 102.48s CPU 103.42s WALL ( 320 calls) Called by sum_band: sum_band:bec : 0.88s CPU 0.93s WALL ( 320 calls) addusdens : 0.30s CPU 0.31s WALL ( 10 calls) Called by *egterg: h_psi : 59.99s CPU 60.69s WALL ( 2060 calls) s_psi : 3.76s CPU 3.78s WALL ( 2060 calls) g_psi : 0.14s CPU 0.19s WALL ( 1708 calls) cdiaghg : 26.30s CPU 26.56s WALL ( 2028 calls) cegterg:over : 5.12s CPU 5.10s WALL ( 1708 calls) cegterg:upda : 4.79s CPU 4.81s WALL ( 1708 calls) cegterg:last : 1.62s CPU 1.58s WALL ( 367 calls) cdiaghg:chol : 1.53s CPU 1.56s WALL ( 2028 calls) cdiaghg:inve : 1.02s CPU 1.10s WALL ( 2028 calls) cdiaghg:para : 1.86s CPU 1.99s WALL ( 4056 calls) Called by h_psi: h_psi:vloc : 49.04s CPU 49.78s WALL ( 2060 calls) h_psi:vnl : 10.73s CPU 10.71s WALL ( 2060 calls) add_vuspsi : 5.88s CPU 5.80s WALL ( 2060 calls) General routines calbec : 6.29s CPU 6.34s WALL ( 2380 calls) fft : 0.11s CPU 0.09s WALL ( 325 calls) ffts : 0.02s CPU 0.02s WALL ( 84 calls) fftw : 53.51s CPU 54.03s WALL ( 381364 calls) interpolate : 0.04s CPU 0.05s WALL ( 84 calls) Parallel routines fft_scatter : 17.35s CPU 17.41s WALL ( 381773 calls) PWSCF : 2m 6.30s CPU 2m 9.67s WALL This run was terminated on: 19:32:31 24Dec2016 =------------------------------------------------------------------------------= JOB DONE. =------------------------------------------------------------------------------=