Program PWSCF v.5.3.0 (svn rev. 11974) starts on 5Jan2017 at 18:10: 9 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 Fe.rel-pbe-n-rrkjus_psl.1.0.0.UPF: wavefunction(s) 3D renormalized Subspace diagonalization in iterative solution of the eigenvalue problem: one sub-group per k-point group (pool) will be used scalapack distributed-memory algorithm (size of sub-group: 4* 4 procs) Parallelization info -------------------- sticks: dense smooth PW G-vecs: dense smooth PW Min 16 9 3 526 222 39 Max 17 10 4 535 238 45 Sum 595 349 109 19037 8305 1473 bravais-lattice index = 14 lattice parameter (alat) = 5.2100 a.u. unit-cell volume = 196.7018 (a.u.)^3 number of atoms/cell = 4 number of atomic types = 2 number of electrons = 26.00 number of Kohn-Sham states= 34 kinetic-energy cutoff = 46.0000 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)= 5.209975 celldm(2)= 1.000000 celldm(3)= 1.606094 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 1.606094 ) 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 0.622629 ) PseudoPot. # 1 for Fe read from file: /users/gautes/Pseudo/Fe.rel-pbe-n-rrkjus_psl.1.0.0.UPF MD5 check sum: 1f786298b0c3f78d6037ec413201e537 Pseudo is Ultrasoft + core correction, Zval = 8.0 Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9656 Using radial grid of 1191 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 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 Fe 8.00 55.84500 Fe( 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 ) ( -0.8030468 ) 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 ) ( 0.8030468 ) 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 ) ( -0.8030468 ) 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 ) ( -0.8030468 ) 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 ) ( 0.8030468 ) 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 ) ( 0.8030468 ) 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 ) ( 0.8030468 ) 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 ) ( -0.8030468 ) 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 ) ( 0.8030468 ) 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 ) ( 0.8030468 ) 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 ) ( -0.8030468 ) 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 ) ( -0.8030468 ) 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= 64 Fermi-Dirac smearing, width (Ry)= 0.0010 cart. coord. in units 2pi/alat k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0013774 k( 2) = ( 0.0000000 0.0000000 0.1037715), wk = 0.0027548 k( 3) = ( 0.0000000 0.0000000 0.2075429), wk = 0.0027548 k( 4) = ( 0.0000000 0.0000000 -0.3113144), wk = 0.0013774 k( 5) = ( 0.0000000 0.1049728 -0.0000000), wk = 0.0082645 k( 6) = ( 0.0000000 0.1049728 0.1037715), wk = 0.0165289 k( 7) = ( 0.0000000 0.1049728 0.2075429), wk = 0.0165289 k( 8) = ( 0.0000000 0.1049728 -0.3113144), wk = 0.0082645 k( 9) = ( 0.0000000 0.2099456 -0.0000000), wk = 0.0082645 k( 10) = ( 0.0000000 0.2099456 0.1037715), wk = 0.0165289 k( 11) = ( 0.0000000 0.2099456 0.2075429), wk = 0.0165289 k( 12) = ( 0.0000000 0.2099456 -0.3113144), wk = 0.0082645 k( 13) = ( 0.0000000 0.3149183 -0.0000000), wk = 0.0082645 k( 14) = ( 0.0000000 0.3149183 0.1037715), wk = 0.0165289 k( 15) = ( 0.0000000 0.3149183 0.2075429), wk = 0.0165289 k( 16) = ( 0.0000000 0.3149183 -0.3113144), wk = 0.0082645 k( 17) = ( 0.0000000 0.4198911 -0.0000000), wk = 0.0082645 k( 18) = ( 0.0000000 0.4198911 0.1037715), wk = 0.0165289 k( 19) = ( 0.0000000 0.4198911 0.2075429), wk = 0.0165289 k( 20) = ( 0.0000000 0.4198911 -0.3113144), wk = 0.0082645 k( 21) = ( 0.0000000 0.5248639 -0.0000000), wk = 0.0082645 k( 22) = ( 0.0000000 0.5248639 0.1037715), wk = 0.0165289 k( 23) = ( 0.0000000 0.5248639 0.2075429), wk = 0.0165289 k( 24) = ( 0.0000000 0.5248639 -0.3113144), wk = 0.0082645 k( 25) = ( 0.0909091 0.1574592 -0.0000000), wk = 0.0082645 k( 26) = ( 0.0909091 0.1574592 0.1037715), wk = 0.0165289 k( 27) = ( 0.0909091 0.1574592 0.2075429), wk = 0.0165289 k( 28) = ( 0.0909091 0.1574592 -0.3113144), wk = 0.0082645 k( 29) = ( 0.0909091 0.2624319 -0.0000000), wk = 0.0165289 k( 30) = ( 0.0909091 0.2624319 0.1037715), wk = 0.0330579 k( 31) = ( 0.0909091 0.2624319 0.2075429), wk = 0.0330579 k( 32) = ( 0.0909091 0.2624319 -0.3113144), wk = 0.0165289 k( 33) = ( 0.0909091 0.3674047 -0.0000000), wk = 0.0165289 k( 34) = ( 0.0909091 0.3674047 0.1037715), wk = 0.0330579 k( 35) = ( 0.0909091 0.3674047 0.2075429), wk = 0.0330579 k( 36) = ( 0.0909091 0.3674047 -0.3113144), wk = 0.0165289 k( 37) = ( 0.0909091 0.4723775 -0.0000000), wk = 0.0165289 k( 38) = ( 0.0909091 0.4723775 0.1037715), wk = 0.0330579 k( 39) = ( 0.0909091 0.4723775 0.2075429), wk = 0.0330579 k( 40) = ( 0.0909091 0.4723775 -0.3113144), wk = 0.0165289 k( 41) = ( 0.0909091 0.5773503 -0.0000000), wk = 0.0082645 k( 42) = ( 0.0909091 0.5773503 0.1037715), wk = 0.0165289 k( 43) = ( 0.0909091 0.5773503 0.2075429), wk = 0.0165289 k( 44) = ( 0.0909091 0.5773503 -0.3113144), wk = 0.0082645 k( 45) = ( 0.1818182 0.3149183 -0.0000000), wk = 0.0082645 k( 46) = ( 0.1818182 0.3149183 0.1037715), wk = 0.0165289 k( 47) = ( 0.1818182 0.3149183 0.2075429), wk = 0.0165289 k( 48) = ( 0.1818182 0.3149183 -0.3113144), wk = 0.0082645 k( 49) = ( 0.1818182 0.4198911 -0.0000000), wk = 0.0165289 k( 50) = ( 0.1818182 0.4198911 0.1037715), wk = 0.0330579 k( 51) = ( 0.1818182 0.4198911 0.2075429), wk = 0.0330579 k( 52) = ( 0.1818182 0.4198911 -0.3113144), wk = 0.0165289 k( 53) = ( 0.1818182 0.5248639 -0.0000000), wk = 0.0165289 k( 54) = ( 0.1818182 0.5248639 0.1037715), wk = 0.0330579 k( 55) = ( 0.1818182 0.5248639 0.2075429), wk = 0.0330579 k( 56) = ( 0.1818182 0.5248639 -0.3113144), wk = 0.0165289 k( 57) = ( 0.2727273 0.4723775 -0.0000000), wk = 0.0082645 k( 58) = ( 0.2727273 0.4723775 0.1037715), wk = 0.0165289 k( 59) = ( 0.2727273 0.4723775 0.2075429), wk = 0.0165289 k( 60) = ( 0.2727273 0.4723775 -0.3113144), wk = 0.0082645 k( 61) = ( 0.2727273 0.5773503 -0.0000000), wk = 0.0082645 k( 62) = ( 0.2727273 0.5773503 0.1037715), wk = 0.0165289 k( 63) = ( 0.2727273 0.5773503 0.2075429), wk = 0.0165289 k( 64) = ( 0.2727273 0.5773503 -0.3113144), wk = 0.0082645 cryst. coord. k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0013774 k( 2) = ( 0.0000000 0.0000000 0.1666667), wk = 0.0027548 k( 3) = ( 0.0000000 0.0000000 0.3333333), wk = 0.0027548 k( 4) = ( 0.0000000 0.0000000 -0.5000000), wk = 0.0013774 k( 5) = ( 0.0000000 0.0909091 0.0000000), wk = 0.0082645 k( 6) = ( 0.0000000 0.0909091 0.1666667), wk = 0.0165289 k( 7) = ( 0.0000000 0.0909091 0.3333333), wk = 0.0165289 k( 8) = ( 0.0000000 0.0909091 -0.5000000), wk = 0.0082645 k( 9) = ( 0.0000000 0.1818182 0.0000000), wk = 0.0082645 k( 10) = ( 0.0000000 0.1818182 0.1666667), wk = 0.0165289 k( 11) = ( 0.0000000 0.1818182 0.3333333), wk = 0.0165289 k( 12) = ( 0.0000000 0.1818182 -0.5000000), wk = 0.0082645 k( 13) = ( 0.0000000 0.2727273 -0.0000000), wk = 0.0082645 k( 14) = ( 0.0000000 0.2727273 0.1666667), wk = 0.0165289 k( 15) = ( 0.0000000 0.2727273 0.3333333), wk = 0.0165289 k( 16) = ( 0.0000000 0.2727273 -0.5000000), wk = 0.0082645 k( 17) = ( 0.0000000 0.3636364 0.0000000), wk = 0.0082645 k( 18) = ( 0.0000000 0.3636364 0.1666667), wk = 0.0165289 k( 19) = ( 0.0000000 0.3636364 0.3333333), wk = 0.0165289 k( 20) = ( 0.0000000 0.3636364 -0.5000000), wk = 0.0082645 k( 21) = ( 0.0000000 0.4545455 -0.0000000), wk = 0.0082645 k( 22) = ( 0.0000000 0.4545455 0.1666667), wk = 0.0165289 k( 23) = ( 0.0000000 0.4545455 0.3333333), wk = 0.0165289 k( 24) = ( 0.0000000 0.4545455 -0.5000000), wk = 0.0082645 k( 25) = ( 0.0909091 0.0909091 -0.0000000), wk = 0.0082645 k( 26) = ( 0.0909091 0.0909091 0.1666667), wk = 0.0165289 k( 27) = ( 0.0909091 0.0909091 0.3333333), wk = 0.0165289 k( 28) = ( 0.0909091 0.0909091 -0.5000000), wk = 0.0082645 k( 29) = ( 0.0909091 0.1818182 -0.0000000), wk = 0.0165289 k( 30) = ( 0.0909091 0.1818182 0.1666667), wk = 0.0330579 k( 31) = ( 0.0909091 0.1818182 0.3333333), wk = 0.0330579 k( 32) = ( 0.0909091 0.1818182 -0.5000000), wk = 0.0165289 k( 33) = ( 0.0909091 0.2727273 -0.0000000), wk = 0.0165289 k( 34) = ( 0.0909091 0.2727273 0.1666667), wk = 0.0330579 k( 35) = ( 0.0909091 0.2727273 0.3333333), wk = 0.0330579 k( 36) = ( 0.0909091 0.2727273 -0.5000000), wk = 0.0165289 k( 37) = ( 0.0909091 0.3636364 -0.0000000), wk = 0.0165289 k( 38) = ( 0.0909091 0.3636364 0.1666667), wk = 0.0330579 k( 39) = ( 0.0909091 0.3636364 0.3333333), wk = 0.0330579 k( 40) = ( 0.0909091 0.3636364 -0.5000000), wk = 0.0165289 k( 41) = ( 0.0909091 0.4545455 -0.0000000), wk = 0.0082645 k( 42) = ( 0.0909091 0.4545455 0.1666667), wk = 0.0165289 k( 43) = ( 0.0909091 0.4545455 0.3333333), wk = 0.0165289 k( 44) = ( 0.0909091 0.4545455 -0.5000000), wk = 0.0082645 k( 45) = ( 0.1818182 0.1818182 -0.0000000), wk = 0.0082645 k( 46) = ( 0.1818182 0.1818182 0.1666667), wk = 0.0165289 k( 47) = ( 0.1818182 0.1818182 0.3333333), wk = 0.0165289 k( 48) = ( 0.1818182 0.1818182 -0.5000000), wk = 0.0082645 k( 49) = ( 0.1818182 0.2727273 -0.0000000), wk = 0.0165289 k( 50) = ( 0.1818182 0.2727273 0.1666667), wk = 0.0330579 k( 51) = ( 0.1818182 0.2727273 0.3333333), wk = 0.0330579 k( 52) = ( 0.1818182 0.2727273 -0.5000000), wk = 0.0165289 k( 53) = ( 0.1818182 0.3636364 -0.0000000), wk = 0.0165289 k( 54) = ( 0.1818182 0.3636364 0.1666667), wk = 0.0330579 k( 55) = ( 0.1818182 0.3636364 0.3333333), wk = 0.0330579 k( 56) = ( 0.1818182 0.3636364 -0.5000000), wk = 0.0165289 k( 57) = ( 0.2727273 0.2727273 -0.0000000), wk = 0.0082645 k( 58) = ( 0.2727273 0.2727273 0.1666667), wk = 0.0165289 k( 59) = ( 0.2727273 0.2727273 0.3333333), wk = 0.0165289 k( 60) = ( 0.2727273 0.2727273 -0.5000000), wk = 0.0082645 k( 61) = ( 0.2727273 0.3636364 0.0000000), wk = 0.0082645 k( 62) = ( 0.2727273 0.3636364 0.1666667), wk = 0.0165289 k( 63) = ( 0.2727273 0.3636364 0.3333333), wk = 0.0165289 k( 64) = ( 0.2727273 0.3636364 -0.5000000), wk = 0.0082645 Dense grid: 19037 G-vectors FFT dimensions: ( 30, 30, 48) Smooth grid: 8305 G-vectors FFT dimensions: ( 24, 24, 40) Largest allocated arrays est. size (Mb) dimensions Kohn-Sham Wavefunctions 0.03 Mb ( 60, 34) NL pseudopotentials 0.04 Mb ( 30, 96) Each V/rho on FFT grid 0.03 Mb ( 1800) Each G-vector array 0.00 Mb ( 535) G-vector shells 0.00 Mb ( 270) Largest temporary arrays est. size (Mb) dimensions Auxiliary wavefunctions 0.12 Mb ( 60, 136) Each subspace H/S matrix 0.02 Mb ( 34, 34) Each matrix 0.10 Mb ( 96, 2, 34) Arrays for rho mixing 0.22 Mb ( 1800, 8) Initial potential from superposition of free atoms starting charge 25.99891, renormalised to 26.00000 Starting wfc are 52 randomized atomic wfcs total cpu time spent up to now is 2.6 secs per-process dynamical memory: 16.7 Mb Self-consistent Calculation iteration # 1 ecut= 46.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.00E-02, avg # of iterations = 2.2 total cpu time spent up to now is 4.9 secs total energy = -162.50881472 Ry Harris-Foulkes estimate = -163.52148984 Ry estimated scf accuracy < 1.28677099 Ry iteration # 2 ecut= 46.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 4.95E-03, avg # of iterations = 3.1 total cpu time spent up to now is 8.2 secs total energy = -161.39220309 Ry Harris-Foulkes estimate = -165.46501436 Ry estimated scf accuracy < 15.49537152 Ry iteration # 3 ecut= 46.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 4.95E-03, avg # of iterations = 3.2 total cpu time spent up to now is 11.0 secs total energy = -163.30300172 Ry Harris-Foulkes estimate = -163.33191075 Ry estimated scf accuracy < 0.10544543 Ry iteration # 4 ecut= 46.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 4.06E-04, avg # of iterations = 2.2 total cpu time spent up to now is 13.0 secs total energy = -163.30640558 Ry Harris-Foulkes estimate = -163.31366417 Ry estimated scf accuracy < 0.02114552 Ry iteration # 5 ecut= 46.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 8.13E-05, avg # of iterations = 2.9 total cpu time spent up to now is 15.4 secs total energy = -163.31115535 Ry Harris-Foulkes estimate = -163.31184638 Ry estimated scf accuracy < 0.00264574 Ry iteration # 6 ecut= 46.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.02E-05, avg # of iterations = 1.9 total cpu time spent up to now is 17.3 secs total energy = -163.31146124 Ry Harris-Foulkes estimate = -163.31148719 Ry estimated scf accuracy < 0.00005211 Ry iteration # 7 ecut= 46.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.00E-07, avg # of iterations = 4.0 total cpu time spent up to now is 20.4 secs total energy = -163.31148886 Ry Harris-Foulkes estimate = -163.31149517 Ry estimated scf accuracy < 0.00001984 Ry iteration # 8 ecut= 46.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 7.63E-08, avg # of iterations = 2.0 total cpu time spent up to now is 22.5 secs total energy = -163.31149130 Ry Harris-Foulkes estimate = -163.31149174 Ry estimated scf accuracy < 0.00000078 Ry iteration # 9 ecut= 46.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.01E-09, avg # of iterations = 2.8 total cpu time spent up to now is 25.1 secs total energy = -163.31149150 Ry Harris-Foulkes estimate = -163.31149155 Ry estimated scf accuracy < 0.00000009 Ry iteration # 10 ecut= 46.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.62E-10, avg # of iterations = 2.6 total cpu time spent up to now is 27.5 secs End of self-consistent calculation k = 0.0000 0.0000 0.0000 ( 1087 PWs) bands (ev): -2.6332 -2.6332 0.7996 0.7996 6.9665 6.9665 9.8403 9.8403 9.8505 9.8505 11.6740 11.6740 13.8133 13.8133 13.8161 13.8161 14.4856 14.4856 14.5929 14.5929 14.7668 14.7668 14.8015 14.8015 14.9725 14.9725 16.1281 16.1281 16.1926 16.1926 18.2749 18.2749 20.6116 20.6118 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 0.9996 0.9996 0.9590 0.9590 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.0000 0.1038 ( 1044 PWs) bands (ev): -2.4728 -2.4728 0.4245 0.4245 7.4799 7.4799 9.9985 9.9985 10.0089 10.0089 11.6390 11.6390 13.3833 13.3833 13.4149 13.4149 13.9295 13.9295 13.9328 13.9328 14.8127 14.8127 15.4061 15.4061 15.4371 15.4371 16.5441 16.5441 16.5876 16.5876 17.7937 17.7937 20.4103 20.4104 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.0000 0.2075 ( 1038 PWs) bands (ev): -2.0069 -2.0069 -0.4039 -0.4039 8.6925 8.6925 10.4643 10.4643 10.4755 10.4755 11.2047 11.2047 12.2092 12.2092 12.2274 12.2274 14.2468 14.2468 14.2486 14.2486 14.8277 14.8277 15.1799 15.1799 15.1900 15.1900 16.7008 16.7008 17.7369 17.7369 17.7374 17.7374 19.8201 19.8201 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.0000-0.3113 ( 1038 PWs) bands (ev): -1.2841 -1.2841 -1.2841 -1.2841 10.0915 10.0915 10.0915 10.0915 11.2145 11.2145 11.2145 11.2145 11.2278 11.2278 11.2278 11.2278 14.7035 14.7035 14.7035 14.7035 14.7057 14.7057 14.7057 14.7057 15.5562 15.5562 15.5562 15.5562 18.8949 18.8949 18.8956 18.8969 18.9155 18.9155 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.1050-0.0000 ( 1051 PWs) bands (ev): -2.4709 -2.4709 0.7823 0.7823 7.1632 7.1632 9.8310 9.8310 9.8849 9.8849 11.6121 11.6121 13.1143 13.1143 13.3076 13.3076 13.4792 13.4792 14.6444 14.6444 15.0993 15.0993 15.3089 15.3089 15.5808 15.5808 16.1483 16.1483 16.6401 16.6401 18.2290 18.2290 20.2588 20.2588 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 0.9984 0.9984 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.1050 0.1038 ( 1052 PWs) bands (ev): -2.3152 -2.3152 0.4408 0.4408 7.6054 7.6054 10.0062 10.0062 10.0391 10.0391 11.6248 11.6248 12.4238 12.4238 13.0042 13.0042 13.7273 13.7273 14.2385 14.2385 15.3277 15.3277 15.4257 15.4257 15.5136 15.5136 16.6652 16.6652 16.8162 16.8162 17.7828 17.7828 20.0883 20.0883 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.1050 0.2075 ( 1041 PWs) bands (ev): -1.8640 -1.8640 -0.3312 -0.3312 8.6482 8.6482 10.4890 10.4890 10.5149 10.5149 11.0423 11.0423 11.7889 11.7889 12.1196 12.1196 14.1156 14.1156 14.3346 14.3346 15.0811 15.0811 15.1993 15.1993 15.3297 15.3297 16.7640 16.7640 17.6597 17.6597 17.8137 17.8137 19.5587 19.5587 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.1050-0.3113 ( 1030 PWs) bands (ev): -1.1683 -1.1683 -1.1683 -1.1683 9.8680 9.8680 9.8680 9.8680 11.2051 11.2051 11.2051 11.2051 11.2286 11.2286 11.2286 11.2286 14.6111 14.6111 14.6111 14.6111 14.7390 14.7390 14.7390 14.7390 15.7638 15.7638 15.7638 15.7638 18.7004 18.7004 18.7004 18.7004 18.9159 18.9159 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.2099-0.0000 ( 1038 PWs) bands (ev): -2.0038 -2.0038 0.7361 0.7361 7.7213 7.7213 9.7792 9.7792 9.9542 9.9542 11.0228 11.0228 12.2771 12.2771 12.3500 12.3500 12.6997 12.6997 14.9385 14.9385 15.4776 15.4776 15.5841 15.5841 15.9244 15.9244 16.1234 16.1234 17.7767 17.7767 18.1446 18.1446 19.4568 19.4568 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 0.9997 0.9997 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.2099 0.1038 ( 1044 PWs) bands (ev): -1.8626 -1.8626 0.4803 0.4803 7.9503 7.9503 10.0241 10.0241 10.0978 10.0978 10.9364 10.9364 11.6003 11.6003 12.4959 12.4959 13.0336 13.0336 14.6723 14.6723 15.3376 15.3376 15.6325 15.6325 15.7818 15.7818 16.8794 16.8794 17.5507 17.5507 17.8496 17.8496 19.3722 19.3722 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.2099 0.2075 ( 1048 PWs) bands (ev): -1.4570 -1.4570 -0.1353 -0.1353 8.5255 8.5255 10.1876 10.1876 10.5139 10.5139 10.6605 10.6605 11.4824 11.4824 11.8958 11.8958 13.6907 13.6907 14.5983 14.5983 14.9048 14.9048 15.2717 15.2717 16.0216 16.0216 16.8533 16.8533 17.7901 17.7901 17.9343 17.9343 19.0204 19.0204 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.2099-0.3113 ( 1042 PWs) bands (ev): -0.8446 -0.8446 -0.8446 -0.8446 9.3021 9.3021 9.3021 9.3021 11.1514 11.1514 11.1514 11.1514 11.2658 11.2658 11.2658 11.2658 14.3373 14.3373 14.3373 14.3373 14.8733 14.8733 14.8733 14.8733 16.1958 16.1958 16.1958 16.1958 18.3941 18.3941 18.3941 18.3941 18.9030 18.9030 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 0.9487 0.9487 0.9487 0.9487 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.3149-0.0000 ( 1028 PWs) bands (ev): -1.2993 -1.2993 0.6767 0.6767 8.5248 8.5248 9.2817 9.2817 9.9411 9.9411 10.0690 10.0690 11.4840 11.4840 12.0937 12.0937 12.4213 12.4213 15.3296 15.3296 15.4402 15.4402 15.8309 15.8309 16.0889 16.0889 16.1534 16.1534 17.7244 17.7244 18.6362 18.6362 19.0485 19.0485 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 0.9976 0.9976 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.3149 0.1038 ( 1043 PWs) bands (ev): -1.1835 -1.1835 0.5233 0.5233 8.3833 8.3833 9.3500 9.3500 10.0763 10.0763 10.2946 10.2946 11.2881 11.2881 12.2285 12.2285 12.5357 12.5357 15.1034 15.1034 15.2039 15.2039 15.7361 15.7361 16.0218 16.0218 16.9223 16.9223 17.4347 17.4347 18.4712 18.4712 19.0435 19.0435 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.3149 0.2075 ( 1041 PWs) bands (ev): -0.8575 -0.8575 0.1228 0.1228 8.3656 8.3656 9.0615 9.0615 10.4647 10.4647 10.8726 10.8726 11.2788 11.2788 11.7045 11.7045 13.2633 13.2633 14.6923 14.6923 15.0057 15.0057 15.4518 15.4518 16.2536 16.2536 16.8282 16.8282 17.8848 17.8848 18.2973 18.2973 18.8651 18.8651 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 0.2100 0.2100 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.3149-0.3113 ( 1038 PWs) bands (ev): -0.3858 -0.3858 -0.3858 -0.3858 8.6318 8.6318 8.6318 8.6318 11.0471 11.0471 11.0471 11.0471 11.2608 11.2608 11.2608 11.2608 14.0350 14.0350 14.0350 14.0350 15.1640 15.1640 15.1640 15.1640 16.3982 16.3982 16.3982 16.3982 18.5038 18.5038 18.5038 18.5038 18.7966 18.7966 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 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 ( 1036 PWs) bands (ev): -0.5071 -0.5071 0.6267 0.6267 7.9387 7.9387 9.2863 9.2863 9.8175 9.8175 10.0364 10.0364 11.0441 11.0441 11.9938 11.9938 12.4919 12.4919 15.2467 15.2467 15.7033 15.7033 15.9570 15.9570 16.0398 16.0398 16.1225 16.1225 17.3131 17.3131 18.1719 18.1719 19.8660 19.8660 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 0.9998 0.9998 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.4199 0.1038 ( 1035 PWs) bands (ev): -0.4271 -0.4271 0.5579 0.5579 7.9336 7.9336 8.8457 8.8457 9.9519 9.9519 10.5268 10.5268 10.9717 10.9717 12.2316 12.2316 12.3266 12.3266 15.0624 15.0624 15.4686 15.4686 15.9243 15.9243 16.1152 16.1152 16.6887 16.6887 17.0687 17.0687 18.2943 18.2943 19.7555 19.7555 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 0.9999 0.9999 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.4199 0.2075 ( 1033 PWs) bands (ev): -0.2100 -0.2100 0.3622 0.3622 7.9420 7.9420 8.3524 8.3524 10.3392 10.3392 10.9870 10.9870 11.0369 11.0369 11.6201 11.6201 13.0505 13.0505 14.6264 14.6264 15.4245 15.4245 15.7640 15.7640 16.2067 16.2067 16.6127 16.6127 17.6119 17.6119 18.5690 18.5690 19.4334 19.4339 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 0.8927 0.8927 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.4199-0.3113 ( 1036 PWs) bands (ev): 0.0812 0.0812 0.0812 0.0812 8.0544 8.0544 8.0544 8.0544 10.9282 10.9282 10.9282 10.9282 11.1207 11.1207 11.1207 11.1207 13.9122 13.9122 13.9122 13.9122 15.5644 15.5644 15.5644 15.5644 16.3147 16.3147 16.3147 16.3147 18.5756 18.5756 18.5756 18.5756 18.9868 18.9868 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 0.0030 0.0030 0.0030 0.0030 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.5249-0.0000 ( 1028 PWs) bands (ev): 0.0670 0.0670 0.6138 0.6138 7.0052 7.0052 9.5915 9.5915 9.7069 9.7069 10.1280 10.1280 11.1203 11.1203 11.8817 11.8817 12.6648 12.6648 15.1090 15.1090 15.7120 15.7120 15.8503 15.8503 16.0166 16.0166 16.2235 16.2235 16.9610 16.9610 18.1287 18.1287 20.2712 20.2712 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 0.7075 0.7075 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.5249 0.1038 ( 1030 PWs) bands (ev): 0.1145 0.1145 0.5890 0.5890 7.0863 7.0863 9.0077 9.0077 9.8428 9.8428 10.5768 10.5768 10.9968 10.9968 12.2543 12.2543 12.3225 12.3225 15.0291 15.0291 15.6733 15.6733 16.0456 16.0456 16.1188 16.1188 16.3992 16.3992 16.7733 16.7733 18.3081 18.3081 20.1493 20.1493 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 0.9998 0.9998 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.5249 0.2075 ( 1034 PWs) bands (ev): 0.2370 0.2370 0.5121 0.5121 7.3222 7.3222 8.2851 8.2851 10.2385 10.2385 10.8823 10.8823 10.9517 10.9517 11.5974 11.5974 13.0344 13.0344 14.6859 14.6859 15.7518 15.7518 16.0314 16.0314 16.1178 16.1178 16.4192 16.4192 17.3000 17.3000 18.7738 18.7738 19.3832 19.3832 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 0.9998 0.9998 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.5249-0.3113 ( 1030 PWs) bands (ev): 0.3861 0.3861 0.3861 0.3861 7.7151 7.7151 7.7151 7.7151 10.8503 10.8503 10.8503 10.8503 10.9594 10.9594 10.9594 10.9594 13.9391 13.9391 13.9391 13.9391 15.8884 15.8884 15.8884 15.8884 16.2137 16.2137 16.2137 16.2137 18.3629 18.3629 18.3629 18.3629 19.3685 19.3685 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 0.8328 0.8328 0.8328 0.8328 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0909 0.1575-0.0000 ( 1045 PWs) bands (ev): -2.1559 -2.1559 0.7507 0.7507 7.5415 7.5415 9.8175 9.8175 9.9047 9.9047 11.3534 11.3534 12.4358 12.4358 12.6270 12.6270 12.7345 12.7345 14.8540 14.8540 15.4334 15.4334 15.6143 15.6143 15.7726 15.7726 16.1225 16.1225 17.5047 17.5047 18.1346 18.1346 19.8106 19.8106 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 0.9998 0.9998 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0909 0.1575 0.1038 ( 1043 PWs) bands (ev): -2.0098 -2.0098 0.4687 0.4687 7.8433 7.8433 10.0354 10.0354 10.0457 10.0457 11.4128 11.4128 11.6941 11.6941 12.3115 12.3115 13.4717 13.4717 14.4567 14.4567 15.3961 15.3961 15.5786 15.5786 15.7090 15.7090 16.8362 16.8362 17.4057 17.4057 17.7542 17.7542 19.6537 19.6537 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0909 0.1575 0.2075 ( 1046 PWs) bands (ev): -1.5888 -1.5888 -0.1969 -0.1969 8.5711 8.5711 10.3570 10.3570 10.6184 10.6184 10.6442 10.6442 11.5733 11.5733 11.8327 11.8327 14.0943 14.0943 14.2722 14.2722 15.0020 15.0020 15.2075 15.2075 15.8781 15.8781 16.8440 16.8440 17.6510 17.6510 17.9525 17.9525 19.1785 19.1785 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0909 0.1575-0.3113 ( 1034 PWs) bands (ev): -0.9489 -0.9489 -0.9481 -0.9481 9.4869 9.4869 9.4902 9.4902 11.0457 11.0457 11.0598 11.0598 11.3524 11.3524 11.3554 11.3554 14.4892 14.4892 14.5296 14.5296 14.7248 14.7248 14.7520 14.7520 16.0838 16.0838 16.0961 16.0961 18.3919 18.3919 18.4221 18.4221 18.9380 18.9398 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0909 0.2624-0.0000 ( 1045 PWs) bands (ev): -1.5676 -1.5676 0.6991 0.6991 8.2318 8.2318 9.7036 9.7036 9.7435 9.7435 10.5856 10.5856 11.7251 11.7251 11.7643 11.7643 12.5949 12.5949 15.2306 15.2306 15.5103 15.5103 15.7435 15.7435 16.0695 16.0695 16.1607 16.1607 17.9071 17.9071 18.5958 18.5958 19.1308 19.1308 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 0.9959 0.9959 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0909 0.2624 0.1038 ( 1042 PWs) bands (ev): -1.4415 -1.4415 0.5098 0.5098 8.2534 8.2534 9.7609 9.7609 10.0280 10.0280 10.5543 10.5543 11.4095 11.4095 11.7543 11.7543 13.0578 13.0578 14.8881 14.8881 15.3081 15.3081 15.6461 15.6461 15.9339 15.9339 16.9656 16.9656 17.6312 17.6312 18.3198 18.3198 19.1066 19.1066 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0909 0.2624 0.2075 ( 1044 PWs) bands (ev): -1.0836 -1.0836 0.0300 0.0300 8.4589 8.4589 9.5002 9.5002 10.4607 10.4607 10.7780 10.7780 11.3890 11.3890 11.5604 11.5604 13.7285 13.7285 14.5515 14.5515 14.9259 14.9259 15.3042 15.3042 16.2172 16.2172 16.8594 16.8594 17.9027 17.9027 18.1055 18.1055 18.8492 18.8492 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 0.7931 0.7931 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0909 0.2624-0.3113 ( 1042 PWs) bands (ev): -0.5573 -0.5573 -0.5550 -0.5550 8.9176 8.9176 8.9189 8.9189 10.8383 10.8383 10.8516 10.8516 11.4458 11.4458 11.4493 11.4493 14.2608 14.2608 14.2831 14.2831 14.9190 14.9190 14.9212 14.9212 16.3792 16.3792 16.3967 16.3967 18.1681 18.1681 18.1946 18.1946 19.0156 19.0156 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 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 ( 1029 PWs) bands (ev): -0.8075 -0.8075 0.6461 0.6461 8.6390 8.6390 9.0563 9.0563 9.4918 9.4918 10.3616 10.3616 11.0817 11.0817 11.5145 11.5145 12.7485 12.7485 15.3527 15.3527 15.6783 15.6783 15.9402 15.9402 16.0451 16.0451 16.1552 16.1552 17.5510 17.5510 18.4728 18.4728 19.4720 19.4720 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 0.9973 0.9973 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0909 0.3674 0.1038 ( 1034 PWs) bands (ev): -0.7130 -0.7130 0.5478 0.5478 8.4966 8.4966 8.8117 8.8117 9.8262 9.8262 10.6126 10.6126 11.0190 11.0190 11.5274 11.5274 12.9484 12.9484 15.0949 15.0949 15.3712 15.3712 15.8153 15.8153 16.0448 16.0448 16.8311 16.8311 17.3222 17.3222 18.4915 18.4915 19.2826 19.2826 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0909 0.3674 0.2075 ( 1041 PWs) bands (ev): -0.4520 -0.4520 0.2780 0.2780 8.3038 8.3038 8.5624 8.5624 10.2442 10.2442 10.8968 10.8968 11.1892 11.1892 11.4073 11.4073 13.4470 13.4470 14.6112 14.6112 15.2020 15.2020 15.5977 15.5977 16.2021 16.2021 16.6955 16.6955 17.6694 17.6694 18.5289 18.5289 18.9344 18.9344 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 0.9209 0.9209 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0909 0.3674-0.3113 ( 1034 PWs) bands (ev): -0.0918 -0.0918 -0.0873 -0.0873 8.3414 8.3414 8.3455 8.3455 10.6745 10.6745 10.6838 10.6838 11.3552 11.3552 11.3606 11.3606 14.0606 14.0606 14.0709 14.0709 15.3182 15.3182 15.3246 15.3246 16.3469 16.3469 16.3568 16.3568 18.1810 18.1810 18.1897 18.1897 19.2072 19.2072 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 0.0003 0.0003 0.0001 0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0909 0.4724-0.0000 ( 1031 PWs) bands (ev): -0.0916 -0.0916 0.6149 0.6149 7.4770 7.4770 9.2589 9.2589 9.6115 9.6115 10.5530 10.5530 10.9208 10.9208 11.3165 11.3165 12.9982 12.9982 15.2097 15.2097 15.7986 15.7986 15.9353 15.9353 16.0307 16.0307 16.1808 16.1808 17.1170 17.1170 18.2354 18.2354 19.9788 19.9789 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 0.9824 0.9824 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0909 0.4724 0.1038 ( 1033 PWs) bands (ev): -0.0349 -0.0349 0.5789 0.5789 7.5249 7.5249 8.8761 8.8761 9.7771 9.7771 10.7670 10.7670 10.9337 10.9337 11.3534 11.3534 13.0386 13.0386 15.0475 15.0475 15.5907 15.5907 15.9633 15.9633 16.1279 16.1279 16.5512 16.5512 16.9142 16.9142 18.4310 18.4310 19.5931 19.5931 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 0.9996 0.9996 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0909 0.4724 0.2075 ( 1034 PWs) bands (ev): 0.1143 0.1143 0.4709 0.4709 7.6640 7.6640 8.3276 8.3276 10.1303 10.1303 10.8575 10.8575 11.1156 11.1156 11.1972 11.1972 13.3800 13.3800 14.6604 14.6604 15.5963 15.5963 15.9309 15.9309 16.0996 16.0996 16.4454 16.4454 17.3294 17.3294 18.7841 18.7841 19.0435 19.0435 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0909 0.4724-0.3113 ( 1030 PWs) bands (ev): 0.2995 0.2995 0.3064 0.3064 7.9111 7.9111 7.9206 7.9206 10.6051 10.6051 10.6090 10.6090 11.1072 11.1072 11.1140 11.1140 14.0392 14.0392 14.0448 14.0448 15.7376 15.7376 15.7544 15.7544 16.1863 16.1863 16.2057 16.2057 18.0948 18.0948 18.0979 18.0979 19.5352 19.5414 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 0.9739 0.9739 0.8993 0.8993 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0909 0.5774-0.0000 ( 1028 PWs) bands (ev): 0.2138 0.2138 0.6191 0.6191 6.9915 6.9915 9.1698 9.1698 9.7074 9.7074 10.7360 10.7360 11.0456 11.0456 11.1452 11.1452 13.1302 13.1302 15.1379 15.1379 15.6575 15.6575 15.9685 15.9685 15.9776 15.9776 16.3220 16.3220 16.8809 16.8809 18.2420 18.2420 20.0906 20.0906 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 0.0017 0.0017 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0909 0.5774 0.1038 ( 1037 PWs) bands (ev): 0.2513 0.2513 0.6028 0.6028 7.0842 7.0842 8.8794 8.8794 9.7889 9.7889 10.8678 10.8678 10.9049 10.9049 11.3057 11.3057 13.1063 13.1063 15.0481 15.0481 15.7141 15.7141 15.8668 15.8668 16.2806 16.2806 16.4034 16.4034 16.7010 16.7010 18.4665 18.4665 19.6553 19.6553 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 0.0351 0.0351 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0909 0.5774 0.2075 ( 1036 PWs) bands (ev): 0.3469 0.3469 0.5503 0.5503 7.3462 7.3462 8.2974 8.2974 10.1169 10.1169 10.8362 10.8362 11.0244 11.0244 11.1282 11.1282 13.3957 13.3957 14.7223 14.7223 15.8096 15.8096 15.9065 15.9065 16.1861 16.1861 16.3557 16.3557 17.1314 17.1314 18.8964 18.8964 19.0424 19.0424 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 0.9742 0.9742 0.0001 0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0909 0.5774-0.3113 ( 1032 PWs) bands (ev): 0.4555 0.4555 0.4634 0.4634 7.7500 7.7500 7.7618 7.7618 10.6133 10.6133 10.6137 10.6137 10.9517 10.9517 10.9613 10.9613 14.0697 14.0697 14.0746 14.0746 15.8666 15.8666 15.9347 15.9347 16.1318 16.1318 16.2044 16.2044 18.0021 18.0021 18.0091 18.0091 19.7013 19.7045 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 0.9995 0.9995 0.9076 0.9076 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1818 0.3149-0.0000 ( 1041 PWs) bands (ev): -0.9159 -0.9159 0.6557 0.6557 8.9725 8.9725 9.0053 9.0053 9.5018 9.5018 10.2780 10.2780 11.0824 11.0824 11.2674 11.2674 12.8510 12.8510 15.4249 15.4249 15.7069 15.7069 15.9138 15.9138 15.9839 15.9839 16.2302 16.2302 17.7048 17.7048 19.1065 19.1065 19.1305 19.1305 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 0.5960 0.5960 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1818 0.3149 0.1038 ( 1037 PWs) bands (ev): -0.8165 -0.8165 0.5454 0.5454 8.6406 8.6406 8.9620 8.9620 9.9706 9.9706 10.3122 10.3122 11.0308 11.0308 11.3239 11.3239 13.1872 13.1872 15.1327 15.1327 15.2995 15.2995 15.7654 15.7654 16.0003 16.0003 16.8824 16.8824 17.5237 17.5237 18.6610 18.6610 19.0405 19.0405 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1818 0.3149 0.2075 ( 1031 PWs) bands (ev): -0.5408 -0.5408 0.2464 0.2464 8.4311 8.4311 8.7749 8.7749 10.3671 10.3671 10.4173 10.4173 11.2043 11.2043 11.4653 11.4653 13.8315 13.8315 14.5425 14.5425 15.0431 15.0431 15.5205 15.5205 16.1803 16.1803 16.7240 16.7240 17.7627 17.7627 18.1859 18.1859 19.0279 19.0279 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 0.9830 0.9830 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1818 0.3149-0.3113 ( 1030 PWs) bands (ev): -0.1563 -0.1563 -0.1502 -0.1502 8.5179 8.5179 8.5221 8.5221 10.4677 10.4677 10.4822 10.4822 11.4628 11.4628 11.4702 11.4702 14.2540 14.2540 14.2683 14.2683 15.1225 15.1225 15.1369 15.1369 16.3520 16.3520 16.3747 16.3747 17.9320 17.9320 17.9463 17.9463 19.3539 19.3556 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 0.0002 0.0002 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1818 0.4199-0.0000 ( 1037 PWs) bands (ev): -0.1961 -0.1961 0.6224 0.6224 8.1275 8.1275 8.9948 8.9948 9.7044 9.7044 10.0437 10.0437 10.6671 10.6671 11.3292 11.3292 13.2317 13.2317 15.3588 15.3588 15.8561 15.8561 15.8957 15.8957 16.0454 16.0454 16.2633 16.2633 17.3712 17.3712 18.6114 18.6114 19.2721 19.2721 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 0.1150 0.1150 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1818 0.4199 0.1038 ( 1029 PWs) bands (ev): -0.1338 -0.1338 0.5774 0.5774 8.1299 8.1299 8.7474 8.7474 9.8023 9.8023 10.2317 10.2317 10.6674 10.6674 11.4029 11.4029 13.4239 13.4239 15.1341 15.1341 15.3997 15.3997 15.9147 15.9147 16.1793 16.1793 16.6257 16.6257 17.1786 17.1786 18.5963 18.5963 19.0721 19.0721 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 0.9842 0.9842 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1818 0.4199 0.2075 ( 1031 PWs) bands (ev): 0.0322 0.0322 0.4456 0.4456 8.1320 8.1320 8.3949 8.3949 10.0302 10.0302 10.3779 10.3779 10.8354 10.8354 11.4455 11.4455 13.8488 13.8488 14.6327 14.6327 15.3213 15.3213 15.9419 15.9419 16.0395 16.0395 16.4389 16.4389 17.3615 17.3615 18.2327 18.2327 19.2952 19.2952 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1818 0.4199-0.3113 ( 1042 PWs) bands (ev): 0.2419 0.2419 0.2527 0.2527 8.1829 8.1829 8.1973 8.1973 10.2591 10.2591 10.2699 10.2699 11.2055 11.2055 11.2121 11.2121 14.2544 14.2544 14.2579 14.2579 15.5729 15.5729 15.5901 15.5901 16.1185 16.1185 16.1327 16.1327 17.7679 17.7679 17.7717 17.7717 19.7474 19.7474 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 0.9998 0.9998 0.9995 0.9995 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1818 0.5249-0.0000 ( 1024 PWs) bands (ev): 0.3117 0.3117 0.6168 0.6168 7.4411 7.4411 8.6826 8.6826 9.9549 9.9549 9.9932 9.9932 10.7231 10.7231 11.4257 11.4257 13.5519 13.5519 15.2936 15.2936 15.6473 15.6473 15.8717 15.8717 15.9105 15.9105 16.6830 16.6830 17.0073 17.0073 18.4735 18.4735 19.3676 19.3676 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1818 0.5249 0.1038 ( 1033 PWs) bands (ev): 0.3414 0.3414 0.6059 0.6059 7.5209 7.5209 8.5829 8.5829 9.9131 9.9131 10.1091 10.1091 10.7169 10.7169 11.3995 11.3995 13.6452 13.6452 15.1015 15.1015 15.5352 15.5352 15.7849 15.7849 16.3489 16.3489 16.5681 16.5681 16.8365 16.8365 18.7096 18.7096 18.9721 18.9721 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 0.0002 0.0002 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1818 0.5249 0.2075 ( 1031 PWs) bands (ev): 0.4160 0.4160 0.5694 0.5694 7.7241 7.7241 8.3134 8.3134 10.0336 10.0336 10.2949 10.2949 10.6803 10.6803 11.2180 11.2180 13.9149 13.9149 14.7510 14.7510 15.4800 15.4800 15.9049 15.9049 16.2288 16.2288 16.4150 16.4150 17.0099 17.0099 18.2328 18.2328 19.4499 19.4499 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.6206 0.6206 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1818 0.5249-0.3113 ( 1040 PWs) bands (ev): 0.4951 0.4951 0.5093 0.5093 7.9867 7.9867 8.0094 8.0094 10.2609 10.2609 10.2672 10.2672 10.8661 10.8661 10.8723 10.8723 14.3257 14.3257 14.3273 14.3273 15.6681 15.6681 15.6997 15.6997 16.1932 16.1932 16.2327 16.2327 17.5878 17.5878 17.5911 17.5911 20.0258 20.0363 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 0.9574 0.9574 0.5520 0.5520 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2727 0.4724-0.0000 ( 1030 PWs) bands (ev): 0.3468 0.3468 0.6122 0.6122 7.8899 7.8899 8.5684 8.5684 9.2279 9.2279 10.2511 10.2511 10.3828 10.3828 11.7167 11.7167 13.6941 13.6941 15.4303 15.4303 15.6721 15.6721 15.7666 15.7666 15.8105 15.8105 16.7135 16.7135 17.3904 17.3904 18.7641 18.7641 18.8463 18.8463 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2727 0.4724 0.1038 ( 1033 PWs) bands (ev): 0.3732 0.3732 0.6035 0.6035 7.9434 7.9434 8.4918 8.4918 9.3460 9.3460 10.2473 10.2473 10.4042 10.4042 11.6287 11.6287 13.8409 13.8409 15.1880 15.1880 15.3246 15.3246 15.8031 15.8031 16.3257 16.3257 16.5642 16.5642 17.1611 17.1611 18.3873 18.3873 19.1034 19.1034 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 0.0013 0.0013 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2727 0.4724 0.2075 ( 1036 PWs) bands (ev): 0.4392 0.4392 0.5731 0.5731 8.0487 8.0487 8.3241 8.3241 9.6892 9.6892 10.2169 10.2169 10.5129 10.5129 11.3029 11.3029 14.1814 14.1814 14.7475 14.7475 15.2409 15.2409 15.9991 15.9991 16.1062 16.1062 16.5454 16.5454 17.0092 17.0092 17.9023 17.9023 19.6664 19.6664 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 0.9999 0.9999 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2727 0.4724-0.3113 ( 1036 PWs) bands (ev): 0.5068 0.5068 0.5234 0.5234 8.1529 8.1529 8.1809 8.1809 10.0583 10.0583 10.0667 10.0667 10.8207 10.8207 10.8245 10.8245 14.4689 14.4689 14.4739 14.4739 15.5271 15.5271 15.5329 15.5329 16.2504 16.2504 16.2666 16.2666 17.4235 17.4235 17.4260 17.4260 20.1370 20.1370 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 0.2506 0.2506 0.0925 0.0925 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2727 0.5774-0.0000 ( 1026 PWs) bands (ev): 0.5611 0.5611 0.6217 0.6217 7.8770 7.8770 8.3489 8.3489 8.8797 8.8797 10.2514 10.2514 10.5032 10.5032 11.9019 11.9019 13.9176 13.9176 15.4653 15.4653 15.5443 15.5443 15.6700 15.6700 15.7437 15.7437 16.7297 16.7297 17.7171 17.7171 18.6627 18.6627 18.8400 18.8402 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2727 0.5774 0.1038 ( 1024 PWs) bands (ev): 0.5713 0.5713 0.6245 0.6245 7.9617 7.9617 8.3232 8.3232 8.9864 8.9864 10.2680 10.2680 10.5128 10.5128 11.6719 11.6719 14.0475 14.0475 15.1600 15.1600 15.2772 15.2772 15.8684 15.8684 16.1449 16.1449 16.5098 16.5098 17.4324 17.4324 18.2429 18.2429 19.1120 19.1120 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 0.9987 0.9987 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2727 0.5774 0.2075 ( 1035 PWs) bands (ev): 0.5936 0.5936 0.6280 0.6280 8.0934 8.0934 8.2578 8.2578 9.4002 9.4002 10.3072 10.3072 10.5268 10.5268 11.0675 11.0675 14.3746 14.3746 14.8392 14.8392 15.0362 15.0362 15.9283 15.9283 16.2361 16.2361 16.6124 16.6124 17.0319 17.0319 17.6883 17.6883 19.8377 19.8377 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 0.4887 0.4887 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2727 0.5774-0.3113 ( 1046 PWs) bands (ev): 0.6077 0.6077 0.6268 0.6268 8.1619 8.1619 8.1969 8.1969 10.0704 10.0704 10.0777 10.0777 10.5562 10.5562 10.5574 10.5574 14.6172 14.6172 14.6244 14.6244 15.2984 15.2984 15.3105 15.3105 16.5755 16.5755 16.6086 16.6086 17.1663 17.1663 17.1728 17.1728 20.2813 20.2813 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 the Fermi energy is 16.2355 ev ! total energy = -163.31149152 Ry Harris-Foulkes estimate = -163.31149152 Ry estimated scf accuracy < 5.3E-09 Ry The total energy is the sum of the following terms: one-electron contribution = 24.50002874 Ry hartree contribution = 19.61857306 Ry xc contribution = -73.47689145 Ry ewald contribution = -133.95291210 Ry smearing contrib. (-TS) = -0.00028978 Ry convergence has been achieved in 10 iterations Writing output data file FeN.save init_run : 1.12s CPU 1.20s WALL ( 1 calls) electrons : 24.05s CPU 24.94s WALL ( 1 calls) Called by init_run: wfcinit : 0.86s CPU 0.90s WALL ( 1 calls) potinit : 0.00s CPU 0.01s WALL ( 1 calls) Called by electrons: c_bands : 20.08s CPU 20.81s WALL ( 10 calls) sum_band : 3.68s CPU 3.77s WALL ( 10 calls) v_of_rho : 0.01s CPU 0.02s WALL ( 11 calls) v_h : 0.00s CPU 0.00s WALL ( 11 calls) v_xc : 0.00s CPU 0.01s WALL ( 11 calls) newd : 0.28s CPU 0.28s WALL ( 11 calls) mix_rho : 0.01s CPU 0.01s WALL ( 10 calls) Called by c_bands: init_us_2 : 0.04s CPU 0.03s WALL ( 1344 calls) cegterg : 19.58s CPU 20.11s WALL ( 640 calls) Called by sum_band: sum_band:bec : 1.40s CPU 1.45s WALL ( 640 calls) addusdens : 0.09s CPU 0.08s WALL ( 10 calls) Called by *egterg: h_psi : 11.14s CPU 11.44s WALL ( 2431 calls) s_psi : 0.80s CPU 0.80s WALL ( 2431 calls) g_psi : 0.01s CPU 0.01s WALL ( 1727 calls) cdiaghg : 7.09s CPU 7.26s WALL ( 2367 calls) cegterg:over : 0.48s CPU 0.46s WALL ( 1727 calls) cegterg:upda : 0.27s CPU 0.29s WALL ( 1727 calls) cegterg:last : 0.12s CPU 0.14s WALL ( 640 calls) cdiaghg:chol : 0.32s CPU 0.37s WALL ( 2367 calls) cdiaghg:inve : 0.18s CPU 0.15s WALL ( 2367 calls) cdiaghg:para : 0.53s CPU 0.47s WALL ( 4734 calls) Called by h_psi: h_psi:vloc : 9.67s CPU 9.87s WALL ( 2431 calls) h_psi:vnl : 1.46s CPU 1.56s WALL ( 2431 calls) add_vuspsi : 0.74s CPU 0.82s WALL ( 2431 calls) General routines calbec : 0.94s CPU 0.97s WALL ( 3071 calls) fft : 0.05s CPU 0.04s WALL ( 325 calls) ffts : 0.00s CPU 0.01s WALL ( 84 calls) fftw : 10.94s CPU 11.14s WALL ( 286956 calls) interpolate : 0.01s CPU 0.02s WALL ( 84 calls) Parallel routines fft_scatter : 5.70s CPU 5.80s WALL ( 287365 calls) PWSCF : 27.39s CPU 31.76s WALL This run was terminated on: 18:10:40 5Jan2017 =------------------------------------------------------------------------------= JOB DONE. =------------------------------------------------------------------------------=