Program PWSCF v.5.3.0 (svn rev. 11974) starts on 5Jan2017 at 20:55:30 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 Nb.rel-pbe-spn-rrkjus_psl.1.0.0.UPF: wavefunction(s) 4S 4P 4P 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 19 11 3 763 349 57 Max 20 12 4 771 364 66 Sum 685 421 121 27623 12887 2185 bravais-lattice index = 14 lattice parameter (alat) = 5.6087 a.u. unit-cell volume = 285.6733 (a.u.)^3 number of atoms/cell = 4 number of atomic types = 2 number of electrons = 36.00 number of Kohn-Sham states= 44 kinetic-energy cutoff = 48.0000 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)= 5.608707 celldm(2)= 1.000000 celldm(3)= 1.869609 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 1.869609 ) 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 0.534871 ) PseudoPot. # 1 for Nb read from file: /users/gautes/Pseudo/Nb.rel-pbe-spn-rrkjus_psl.1.0.0.UPF MD5 check sum: c1e153ab096482f446ae869583c6ae55 Pseudo is Ultrasoft + core correction, Zval = 13.0 Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9656 Using radial grid of 1227 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 Nb 13.00 92.90640 Nb( 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 ) ( 0.9348046 ) 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 ) ( 0.9348046 ) 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 ) ( 0.9348046 ) 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 ) ( 0.9348046 ) 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 ) ( 0.9348046 ) 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 ) ( 0.9348046 ) 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 ) ( 0.9348046 ) 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 ) ( 0.9348046 ) 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 ) ( 0.9348046 ) 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 ) ( 0.9348046 ) 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 ) ( 0.9348046 ) 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 ) ( 0.9348046 ) 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= 48 Fermi-Dirac smearing, width (Ry)= 0.0010 cart. coord. in units 2pi/alat k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0016529 k( 2) = ( 0.0000000 0.0000000 0.1069742), wk = 0.0033058 k( 3) = ( 0.0000000 0.0000000 0.2139485), wk = 0.0033058 k( 4) = ( 0.0000000 0.1049728 -0.0000000), wk = 0.0099174 k( 5) = ( 0.0000000 0.1049728 0.1069742), wk = 0.0198347 k( 6) = ( 0.0000000 0.1049728 0.2139485), wk = 0.0198347 k( 7) = ( 0.0000000 0.2099456 -0.0000000), wk = 0.0099174 k( 8) = ( 0.0000000 0.2099456 0.1069742), wk = 0.0198347 k( 9) = ( 0.0000000 0.2099456 0.2139485), wk = 0.0198347 k( 10) = ( 0.0000000 0.3149183 -0.0000000), wk = 0.0099174 k( 11) = ( 0.0000000 0.3149183 0.1069742), wk = 0.0198347 k( 12) = ( 0.0000000 0.3149183 0.2139485), wk = 0.0198347 k( 13) = ( 0.0000000 0.4198911 -0.0000000), wk = 0.0099174 k( 14) = ( 0.0000000 0.4198911 0.1069742), wk = 0.0198347 k( 15) = ( 0.0000000 0.4198911 0.2139485), wk = 0.0198347 k( 16) = ( 0.0000000 0.5248639 -0.0000000), wk = 0.0099174 k( 17) = ( 0.0000000 0.5248639 0.1069742), wk = 0.0198347 k( 18) = ( 0.0000000 0.5248639 0.2139485), wk = 0.0198347 k( 19) = ( 0.0909091 0.1574592 -0.0000000), wk = 0.0099174 k( 20) = ( 0.0909091 0.1574592 0.1069742), wk = 0.0198347 k( 21) = ( 0.0909091 0.1574592 0.2139485), wk = 0.0198347 k( 22) = ( 0.0909091 0.2624319 -0.0000000), wk = 0.0198347 k( 23) = ( 0.0909091 0.2624319 0.1069742), wk = 0.0396694 k( 24) = ( 0.0909091 0.2624319 0.2139485), wk = 0.0396694 k( 25) = ( 0.0909091 0.3674047 -0.0000000), wk = 0.0198347 k( 26) = ( 0.0909091 0.3674047 0.1069742), wk = 0.0396694 k( 27) = ( 0.0909091 0.3674047 0.2139485), wk = 0.0396694 k( 28) = ( 0.0909091 0.4723775 -0.0000000), wk = 0.0198347 k( 29) = ( 0.0909091 0.4723775 0.1069742), wk = 0.0396694 k( 30) = ( 0.0909091 0.4723775 0.2139485), wk = 0.0396694 k( 31) = ( 0.0909091 0.5773503 -0.0000000), wk = 0.0099174 k( 32) = ( 0.0909091 0.5773503 0.1069742), wk = 0.0198347 k( 33) = ( 0.0909091 0.5773503 0.2139485), wk = 0.0198347 k( 34) = ( 0.1818182 0.3149183 -0.0000000), wk = 0.0099174 k( 35) = ( 0.1818182 0.3149183 0.1069742), wk = 0.0198347 k( 36) = ( 0.1818182 0.3149183 0.2139485), wk = 0.0198347 k( 37) = ( 0.1818182 0.4198911 -0.0000000), wk = 0.0198347 k( 38) = ( 0.1818182 0.4198911 0.1069742), wk = 0.0396694 k( 39) = ( 0.1818182 0.4198911 0.2139485), wk = 0.0396694 k( 40) = ( 0.1818182 0.5248639 -0.0000000), wk = 0.0198347 k( 41) = ( 0.1818182 0.5248639 0.1069742), wk = 0.0396694 k( 42) = ( 0.1818182 0.5248639 0.2139485), wk = 0.0396694 k( 43) = ( 0.2727273 0.4723775 -0.0000000), wk = 0.0099174 k( 44) = ( 0.2727273 0.4723775 0.1069742), wk = 0.0198347 k( 45) = ( 0.2727273 0.4723775 0.2139485), wk = 0.0198347 k( 46) = ( 0.2727273 0.5773503 -0.0000000), wk = 0.0099174 k( 47) = ( 0.2727273 0.5773503 0.1069742), wk = 0.0198347 k( 48) = ( 0.2727273 0.5773503 0.2139485), wk = 0.0198347 cryst. coord. k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0016529 k( 2) = ( 0.0000000 0.0000000 0.2000000), wk = 0.0033058 k( 3) = ( 0.0000000 0.0000000 0.4000000), wk = 0.0033058 k( 4) = ( 0.0000000 0.0909091 -0.0000000), wk = 0.0099174 k( 5) = ( 0.0000000 0.0909091 0.2000000), wk = 0.0198347 k( 6) = ( 0.0000000 0.0909091 0.4000000), wk = 0.0198347 k( 7) = ( 0.0000000 0.1818182 -0.0000000), wk = 0.0099174 k( 8) = ( 0.0000000 0.1818182 0.2000000), wk = 0.0198347 k( 9) = ( 0.0000000 0.1818182 0.4000000), wk = 0.0198347 k( 10) = ( 0.0000000 0.2727273 -0.0000000), wk = 0.0099174 k( 11) = ( 0.0000000 0.2727273 0.2000000), wk = 0.0198347 k( 12) = ( 0.0000000 0.2727273 0.4000000), wk = 0.0198347 k( 13) = ( 0.0000000 0.3636364 -0.0000000), wk = 0.0099174 k( 14) = ( 0.0000000 0.3636364 0.2000000), wk = 0.0198347 k( 15) = ( 0.0000000 0.3636364 0.4000000), wk = 0.0198347 k( 16) = ( 0.0000000 0.4545455 -0.0000000), wk = 0.0099174 k( 17) = ( 0.0000000 0.4545455 0.2000000), wk = 0.0198347 k( 18) = ( 0.0000000 0.4545455 0.4000000), wk = 0.0198347 k( 19) = ( 0.0909091 0.0909091 0.0000000), wk = 0.0099174 k( 20) = ( 0.0909091 0.0909091 0.2000000), wk = 0.0198347 k( 21) = ( 0.0909091 0.0909091 0.4000000), wk = 0.0198347 k( 22) = ( 0.0909091 0.1818182 -0.0000000), wk = 0.0198347 k( 23) = ( 0.0909091 0.1818182 0.2000000), wk = 0.0396694 k( 24) = ( 0.0909091 0.1818182 0.4000000), wk = 0.0396694 k( 25) = ( 0.0909091 0.2727273 -0.0000000), wk = 0.0198347 k( 26) = ( 0.0909091 0.2727273 0.2000000), wk = 0.0396694 k( 27) = ( 0.0909091 0.2727273 0.4000000), wk = 0.0396694 k( 28) = ( 0.0909091 0.3636364 -0.0000000), wk = 0.0198347 k( 29) = ( 0.0909091 0.3636364 0.2000000), wk = 0.0396694 k( 30) = ( 0.0909091 0.3636364 0.4000000), wk = 0.0396694 k( 31) = ( 0.0909091 0.4545455 -0.0000000), wk = 0.0099174 k( 32) = ( 0.0909091 0.4545455 0.2000000), wk = 0.0198347 k( 33) = ( 0.0909091 0.4545455 0.4000000), wk = 0.0198347 k( 34) = ( 0.1818182 0.1818182 0.0000000), wk = 0.0099174 k( 35) = ( 0.1818182 0.1818182 0.2000000), wk = 0.0198347 k( 36) = ( 0.1818182 0.1818182 0.4000000), wk = 0.0198347 k( 37) = ( 0.1818182 0.2727273 -0.0000000), wk = 0.0198347 k( 38) = ( 0.1818182 0.2727273 0.2000000), wk = 0.0396694 k( 39) = ( 0.1818182 0.2727273 0.4000000), wk = 0.0396694 k( 40) = ( 0.1818182 0.3636364 -0.0000000), wk = 0.0198347 k( 41) = ( 0.1818182 0.3636364 0.2000000), wk = 0.0396694 k( 42) = ( 0.1818182 0.3636364 0.4000000), wk = 0.0396694 k( 43) = ( 0.2727273 0.2727273 -0.0000000), wk = 0.0099174 k( 44) = ( 0.2727273 0.2727273 0.2000000), wk = 0.0198347 k( 45) = ( 0.2727273 0.2727273 0.4000000), wk = 0.0198347 k( 46) = ( 0.2727273 0.3636364 -0.0000000), wk = 0.0099174 k( 47) = ( 0.2727273 0.3636364 0.2000000), wk = 0.0198347 k( 48) = ( 0.2727273 0.3636364 0.4000000), wk = 0.0198347 Dense grid: 27623 G-vectors FFT dimensions: ( 32, 32, 60) Smooth grid: 12887 G-vectors FFT dimensions: ( 25, 25, 48) Largest allocated arrays est. size (Mb) dimensions Kohn-Sham Wavefunctions 0.06 Mb ( 96, 44) NL pseudopotentials 0.07 Mb ( 48, 96) Each V/rho on FFT grid 0.03 Mb ( 2048) Each G-vector array 0.01 Mb ( 769) G-vector shells 0.00 Mb ( 362) Largest temporary arrays est. size (Mb) dimensions Auxiliary wavefunctions 0.26 Mb ( 96, 176) Each subspace H/S matrix 0.03 Mb ( 44, 44) Each matrix 0.13 Mb ( 96, 2, 44) Arrays for rho mixing 0.25 Mb ( 2048, 8) Check: negative/imaginary core charge= -0.000006 0.000000 Initial potential from superposition of free atoms starting charge 35.99733, renormalised to 36.00000 Starting wfc are 68 randomized atomic wfcs total cpu time spent up to now is 3.0 secs per-process dynamical memory: 18.8 Mb Self-consistent Calculation iteration # 1 ecut= 48.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.00E-02, avg # of iterations = 2.0 total cpu time spent up to now is 5.1 secs total energy = -276.76804616 Ry Harris-Foulkes estimate = -277.52697465 Ry estimated scf accuracy < 0.96727608 Ry iteration # 2 ecut= 48.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.69E-03, avg # of iterations = 3.6 total cpu time spent up to now is 8.3 secs total energy = -276.72059969 Ry Harris-Foulkes estimate = -277.95186837 Ry estimated scf accuracy < 3.19486592 Ry iteration # 3 ecut= 48.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.69E-03, avg # of iterations = 3.0 total cpu time spent up to now is 11.5 secs total energy = -277.30084950 Ry Harris-Foulkes estimate = -277.30521565 Ry estimated scf accuracy < 0.01351541 Ry iteration # 4 ecut= 48.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.75E-05, avg # of iterations = 2.3 total cpu time spent up to now is 13.8 secs total energy = -277.30182321 Ry Harris-Foulkes estimate = -277.30260875 Ry estimated scf accuracy < 0.00189584 Ry iteration # 5 ecut= 48.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 5.27E-06, avg # of iterations = 3.4 total cpu time spent up to now is 16.6 secs total energy = -277.30230564 Ry Harris-Foulkes estimate = -277.30250474 Ry estimated scf accuracy < 0.00041051 Ry iteration # 6 ecut= 48.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.14E-06, avg # of iterations = 2.5 total cpu time spent up to now is 19.0 secs total energy = -277.30239471 Ry Harris-Foulkes estimate = -277.30239738 Ry estimated scf accuracy < 0.00000724 Ry iteration # 7 ecut= 48.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.01E-08, avg # of iterations = 2.8 total cpu time spent up to now is 21.5 secs total energy = -277.30239606 Ry Harris-Foulkes estimate = -277.30239621 Ry estimated scf accuracy < 0.00000043 Ry iteration # 8 ecut= 48.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.19E-09, avg # of iterations = 3.3 total cpu time spent up to now is 24.2 secs End of self-consistent calculation k = 0.0000 0.0000 0.0000 ( 1583 PWs) bands (ev): -35.5579 -35.5579 -35.3911 -35.3911 -13.2345 -13.2345 -12.6344 -12.6344 -11.1850 -11.1850 -10.5187 -10.5187 -10.4502 -10.4502 -10.3685 -10.3685 3.1168 3.1168 5.3866 5.3866 11.9422 11.9422 14.5017 14.5017 14.5183 14.5183 15.9096 15.9096 16.9410 16.9410 17.7385 17.7385 17.7757 17.7757 19.4118 19.4118 19.5639 19.5639 19.7504 19.7504 19.7516 19.7516 23.2650 23.2650 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 0.0000 0.0000 k = 0.0000 0.0000 0.1070 ( 1595 PWs) bands (ev): -35.5421 -35.5421 -35.4080 -35.4080 -13.1576 -13.1576 -12.6703 -12.6703 -11.1470 -11.1470 -10.5565 -10.5565 -10.5046 -10.5046 -10.3832 -10.3832 3.3162 3.3162 5.1316 5.1316 12.3015 12.3015 14.6828 14.6828 14.6984 14.6984 15.3784 15.3784 17.0542 17.0542 17.0617 17.0617 17.5032 17.5032 19.8903 19.8903 19.9105 19.9105 20.1046 20.1046 20.2040 20.2040 22.5053 22.5053 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9288 0.9288 0.7478 0.7478 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.0000 0.2139 ( 1625 PWs) bands (ev): -35.5018 -35.5018 -35.4504 -35.4504 -12.9732 -12.9732 -12.7858 -12.7858 -11.0195 -11.0195 -10.7965 -10.7965 -10.4675 -10.4675 -10.4211 -10.4211 3.8430 3.8430 4.5247 4.5247 13.2071 13.2071 14.3379 14.3379 15.2107 15.2107 15.2237 15.2237 16.0387 16.0387 16.0468 16.0468 18.7918 18.7918 20.3021 20.3021 20.3161 20.3161 20.6032 20.6032 20.6072 20.6072 20.6662 20.6662 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.1050-0.0000 ( 1585 PWs) bands (ev): -35.5459 -35.5459 -35.3795 -35.3795 -13.2321 -13.2321 -12.6686 -12.6686 -11.2108 -11.2108 -10.5889 -10.5889 -10.4569 -10.4569 -10.4232 -10.4232 3.2812 3.2812 5.2709 5.2709 12.1905 12.1905 14.5199 14.5199 14.5703 14.5703 15.9502 15.9502 16.3434 16.3434 17.0833 17.0833 17.3838 17.3838 19.7071 19.7071 19.8992 19.8992 19.9180 19.9180 20.2567 20.2567 23.2372 23.2372 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.8712 0.8712 0.6299 0.6299 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.1050 0.1070 ( 1593 PWs) bands (ev): -35.5301 -35.5301 -35.3962 -35.3962 -13.1585 -13.1585 -12.7013 -12.7013 -11.1716 -11.1716 -10.5965 -10.5965 -10.5410 -10.5410 -10.4385 -10.4385 3.4643 3.4643 5.0617 5.0617 12.4682 12.4682 14.7076 14.7076 14.7470 14.7470 15.3001 15.3001 16.1908 16.1908 16.9012 16.9012 17.7624 17.7624 19.7392 19.7392 19.8889 19.8889 20.2943 20.2943 20.6431 20.6431 22.5791 22.5791 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9354 0.9354 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.1050 0.2139 ( 1610 PWs) bands (ev): -35.4895 -35.4895 -35.4385 -35.4385 -12.9833 -12.9833 -12.8079 -12.8079 -11.0406 -11.0406 -10.8144 -10.8144 -10.5260 -10.5260 -10.4783 -10.4783 3.9424 3.9424 4.5454 4.5454 13.1997 13.1997 14.2007 14.2007 15.2191 15.2191 15.2558 15.2558 15.8317 15.8317 16.0285 16.0285 18.9665 18.9665 20.0230 20.0230 20.2951 20.2951 20.3785 20.3785 20.7609 20.7609 20.8273 20.8273 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0008 0.0008 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.2099-0.0000 ( 1603 PWs) bands (ev): -35.5128 -35.5128 -35.3497 -35.3497 -13.2324 -13.2324 -12.7679 -12.7679 -11.2825 -11.2825 -10.7735 -10.7735 -10.5555 -10.5555 -10.4622 -10.4622 3.7132 3.7132 4.9894 4.9894 12.8271 12.8271 14.5432 14.5432 14.6418 14.6418 15.1961 15.1961 15.3669 15.3669 16.6635 16.6635 16.8997 16.8997 20.0548 20.0548 20.2476 20.2476 20.4766 20.4766 21.1806 21.1806 23.0885 23.0885 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0001 0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.2099 0.1070 ( 1596 PWs) bands (ev): -35.4974 -35.4974 -35.3654 -35.3654 -13.1679 -13.1679 -12.7924 -12.7924 -11.2403 -11.2403 -10.7744 -10.7744 -10.5721 -10.5721 -10.5514 -10.5514 3.8498 3.8498 4.8807 4.8807 12.8851 12.8851 14.4807 14.4807 14.8122 14.8122 14.8730 14.8730 15.5475 15.5475 16.6202 16.6202 17.3140 17.3140 19.8796 19.8796 20.3496 20.3496 20.4033 20.4033 21.3352 21.3352 22.6861 22.6861 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9664 0.9664 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.2099 0.2139 ( 1593 PWs) bands (ev): -35.4568 -35.4568 -35.4067 -35.4067 -13.0183 -13.0183 -12.8751 -12.8751 -11.1030 -11.1030 -10.8867 -10.8867 -10.6435 -10.6435 -10.6117 -10.6117 4.1909 4.1909 4.5838 4.5838 13.1597 13.1597 13.7299 13.7299 15.2870 15.2870 15.3155 15.3155 15.6098 15.6098 15.9726 15.9726 18.4835 18.4835 19.4487 19.4487 20.5285 20.5285 20.5947 20.5947 21.0557 21.0557 21.2880 21.2880 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.3149-0.0000 ( 1589 PWs) bands (ev): -35.4688 -35.4688 -35.3090 -35.3090 -13.2492 -13.2492 -12.9144 -12.9144 -11.3793 -11.3793 -10.9880 -10.9880 -10.6967 -10.6967 -10.4625 -10.4625 4.1315 4.1315 4.8239 4.8239 13.3356 13.3356 13.7105 13.7105 14.5289 14.5289 14.6445 14.6445 14.9208 14.9208 16.7829 16.7829 16.8172 16.8172 19.7062 19.7062 20.9519 20.9519 21.5484 21.5484 22.0734 22.0734 22.9057 22.9057 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.3149 0.1070 ( 1606 PWs) bands (ev): -35.4541 -35.4541 -35.3249 -35.3249 -13.1977 -13.1977 -12.9288 -12.9288 -11.3351 -11.3351 -10.9866 -10.9866 -10.7115 -10.7115 -10.5533 -10.5533 4.2202 4.2202 4.7825 4.7825 13.1191 13.1191 13.6309 13.6309 14.7091 14.7091 14.7622 14.7622 15.2267 15.2267 16.5294 16.5294 17.1337 17.1337 19.4128 19.4128 21.0641 21.0641 21.3298 21.3298 22.0143 22.0143 23.0015 23.0015 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.3149 0.2139 ( 1596 PWs) bands (ev): -35.4145 -35.4145 -35.3650 -35.3650 -13.0830 -13.0830 -12.9816 -12.9816 -11.1995 -11.1995 -11.0344 -11.0344 -10.7400 -10.7400 -10.7108 -10.7108 4.4310 4.4310 4.6472 4.6472 13.0320 13.0320 13.2559 13.2559 15.2040 15.2040 15.2427 15.2427 15.4526 15.4526 15.9002 15.9002 17.9325 17.9325 18.7739 18.7739 21.2473 21.2473 21.3363 21.3363 21.6497 21.6497 21.8679 21.8679 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.4199-0.0000 ( 1606 PWs) bands (ev): -35.4290 -35.4290 -35.2715 -35.2715 -13.2841 -13.2841 -13.0647 -13.0647 -11.4673 -11.4673 -11.1588 -11.1588 -10.7968 -10.7968 -10.4584 -10.4584 4.0275 4.0275 5.2437 5.2437 12.4675 12.4675 13.0943 13.0943 14.2898 14.2898 14.8294 14.8294 15.4971 15.4971 16.6573 16.6573 16.9495 16.9495 19.1795 19.1795 22.0692 22.0692 22.4946 22.4946 22.8166 22.8166 23.0352 23.0352 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.4199 0.1070 ( 1594 PWs) bands (ev): -35.4139 -35.4139 -35.2866 -35.2866 -13.2449 -13.2449 -13.0703 -13.0703 -11.4233 -11.4233 -11.1559 -11.1559 -10.8074 -10.8074 -10.5495 -10.5495 4.1461 4.1461 5.1338 5.1338 12.4569 12.4569 13.3537 13.3537 14.4830 14.4830 14.5089 14.5089 15.6142 15.6142 16.6044 16.6044 16.9242 16.9242 19.0383 19.0383 22.0955 22.0955 22.2770 22.2770 22.8951 22.8951 23.5289 23.5293 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.4199 0.2139 ( 1609 PWs) bands (ev): -35.3752 -35.3752 -35.3267 -35.3267 -13.1625 -13.1625 -13.0977 -13.0977 -11.2992 -11.2992 -11.1809 -11.1809 -10.8145 -10.8145 -10.7307 -10.7307 4.4558 4.4558 4.8352 4.8352 12.7143 12.7143 13.2186 13.2186 14.6741 14.6741 15.0406 15.0406 15.3002 15.3002 15.8335 15.8335 17.7285 17.7285 18.5840 18.5840 22.1642 22.1642 22.3419 22.3419 22.5907 22.5907 22.6757 22.6757 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.5249-0.0000 ( 1612 PWs) bands (ev): -35.4045 -35.4045 -35.2495 -35.2495 -13.3147 -13.3147 -13.1600 -13.1600 -11.5173 -11.5173 -11.2495 -11.2495 -10.8442 -10.8442 -10.4542 -10.4542 3.8635 3.8635 5.6577 5.6577 11.7253 11.7253 12.8176 12.8176 14.1237 14.1237 15.0922 15.0922 16.1053 16.1053 16.3128 16.3128 17.0926 17.0926 18.7786 18.7786 22.5167 22.5167 22.9879 22.9879 23.2863 23.2863 23.8655 23.8655 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.5249 0.1070 ( 1611 PWs) bands (ev): -35.3900 -35.3900 -35.2645 -35.2645 -13.2829 -13.2829 -13.1609 -13.1609 -11.4743 -11.4743 -11.2459 -11.2459 -10.8513 -10.8513 -10.5452 -10.5452 4.0137 4.0137 5.4561 5.4561 11.9519 11.9519 13.0625 13.0625 14.3313 14.3313 14.7010 14.7010 15.6680 15.6680 16.6711 16.6711 16.8431 16.8431 18.8486 18.8486 22.8792 22.8792 23.0127 23.0127 23.4331 23.4331 23.8247 23.8248 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.5249 0.2139 ( 1607 PWs) bands (ev): -35.3515 -35.3515 -35.3036 -35.3036 -13.2189 -13.2189 -13.1744 -13.1744 -11.3597 -11.3597 -11.2629 -11.2629 -10.8433 -10.8433 -10.7342 -10.7342 4.4222 4.4222 4.9678 4.9678 12.5717 12.5717 13.2543 13.2543 14.3260 14.3260 14.9138 14.9138 14.9671 14.9671 15.7865 15.7865 17.7444 17.7444 18.6001 18.6001 23.0516 23.0516 23.2901 23.2901 23.4138 23.4138 23.5351 23.5351 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0909 0.1575-0.0000 ( 1589 PWs) bands (ev): -35.5231 -35.5231 -35.3588 -35.3588 -13.2311 -13.2311 -12.7351 -12.7351 -11.2588 -11.2588 -10.7162 -10.7162 -10.5174 -10.5174 -10.4631 -10.4631 3.5830 3.5830 5.0691 5.0691 12.6442 12.6442 14.5462 14.5462 14.5644 14.5644 15.5959 15.5959 15.7306 15.7306 16.6533 16.6533 16.8147 16.8147 20.0627 20.0627 20.2554 20.2554 20.3022 20.3022 20.8209 20.8209 22.9577 22.9577 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0909 0.1575 0.1070 ( 1605 PWs) bands (ev): -35.5078 -35.5078 -35.3753 -35.3753 -13.1637 -13.1637 -12.7623 -12.7623 -11.2174 -11.2174 -10.7168 -10.7168 -10.5537 -10.5537 -10.5332 -10.5332 3.7341 3.7341 4.9331 4.9331 12.7731 12.7731 14.6856 14.6856 14.7728 14.7728 14.8897 14.8897 15.8307 15.8307 16.4517 16.4517 17.6139 17.6139 19.7427 19.7427 19.9735 19.9735 20.8288 20.8288 20.9443 20.9443 22.6123 22.6123 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0280 0.0280 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0909 0.1575 0.2139 ( 1594 PWs) bands (ev): -35.4670 -35.4670 -35.4166 -35.4166 -13.0059 -13.0059 -12.8525 -12.8525 -11.0812 -11.0812 -10.8573 -10.8573 -10.6162 -10.6162 -10.5747 -10.5747 4.1176 4.1176 4.5735 4.5735 13.1920 13.1920 13.9119 13.9119 15.1334 15.1334 15.2203 15.2203 15.8310 15.8310 15.9578 15.9578 18.9411 18.9411 19.7123 19.7123 19.8504 19.8504 20.3889 20.3889 21.0380 21.0380 21.4041 21.4041 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9959 0.9959 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0909 0.2624-0.0000 ( 1595 PWs) bands (ev): -35.4845 -35.4845 -35.3237 -35.3237 -13.2400 -13.2400 -12.8570 -12.8570 -11.3387 -11.3387 -10.9128 -10.9128 -10.6581 -10.6581 -10.4697 -10.4697 4.0691 4.0691 4.7862 4.7862 13.3419 13.3419 14.0468 14.0468 14.5162 14.5162 14.8163 14.8163 15.1348 15.1348 16.1792 16.1792 17.0858 17.0858 19.9464 19.9464 20.6328 20.6328 21.1852 21.1852 21.7891 21.7891 22.6135 22.6135 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.1749 0.1749 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0909 0.2624 0.1070 ( 1602 PWs) bands (ev): -35.4696 -35.4696 -35.3395 -35.3395 -13.1836 -13.1836 -12.8752 -12.8752 -11.2945 -11.2945 -10.9096 -10.9096 -10.6744 -10.6744 -10.5624 -10.5624 4.1627 4.1627 4.7424 4.7424 13.2298 13.2298 13.9074 13.9074 14.5118 14.5118 14.9076 14.9076 15.4448 15.4448 16.1525 16.1525 17.5241 17.5241 19.7011 19.7011 20.1917 20.1917 21.2201 21.2201 21.8121 21.8121 22.8035 22.8035 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0909 0.2624 0.2139 ( 1591 PWs) bands (ev): -35.4296 -35.4296 -35.3799 -35.3799 -13.0559 -13.0559 -12.9390 -12.9390 -11.1553 -11.1553 -10.9670 -10.9670 -10.7127 -10.7127 -10.7071 -10.7071 4.3819 4.3819 4.6033 4.6033 13.1987 13.1987 13.4623 13.4623 14.8077 14.8077 15.0534 15.0534 15.8407 15.8407 16.0555 16.0555 18.4768 18.4768 19.2009 19.2009 19.9649 19.9649 20.5669 20.5669 21.8681 21.8681 22.1491 22.1491 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0515 0.0515 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0909 0.3674-0.0000 ( 1611 PWs) bands (ev): -35.4428 -35.4428 -35.2850 -35.2850 -13.2668 -13.2668 -13.0030 -13.0030 -11.4230 -11.4230 -11.1041 -11.1041 -10.7858 -10.7858 -10.4716 -10.4716 4.2207 4.2207 4.9202 4.9202 13.0087 13.0087 13.4614 13.4614 14.1561 14.1561 14.9051 14.9051 15.0737 15.0737 16.1524 16.1524 17.4138 17.4138 19.5328 19.5328 21.1472 21.1472 22.3223 22.3223 22.4701 22.4701 22.8054 22.8054 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0909 0.3674 0.1070 ( 1610 PWs) bands (ev): -35.4278 -35.4278 -35.3004 -35.3004 -13.2230 -13.2230 -13.0121 -13.0121 -11.3779 -11.3779 -11.0982 -11.0982 -10.7994 -10.7994 -10.5654 -10.5654 4.3046 4.3046 4.8756 4.8756 12.9168 12.9168 13.5948 13.5948 14.0944 14.0944 14.8377 14.8377 15.3523 15.3523 16.1479 16.1479 17.6045 17.6045 19.2845 19.2845 20.8339 20.8339 22.0444 22.0444 22.6311 22.6311 23.3169 23.3169 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0909 0.3674 0.2139 ( 1604 PWs) bands (ev): -35.3888 -35.3888 -35.3400 -35.3400 -13.1284 -13.1284 -13.0494 -13.0494 -11.2469 -11.2469 -11.1179 -11.1179 -10.8183 -10.8183 -10.7497 -10.7497 4.5100 4.5100 4.7322 4.7322 12.9795 12.9795 13.3062 13.3062 14.4274 14.4274 14.8169 14.8169 15.6699 15.6699 16.0052 16.0052 18.1508 18.1508 18.7786 18.7786 20.7644 20.7644 21.3292 21.3292 22.6949 22.6949 22.9593 22.9593 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0909 0.4724-0.0000 ( 1610 PWs) bands (ev): -35.4103 -35.4103 -35.2550 -35.2550 -13.3009 -13.3009 -13.1228 -13.1228 -11.4845 -11.4845 -11.2357 -11.2357 -10.8656 -10.8656 -10.4696 -10.4696 4.0216 4.0216 5.4051 5.4051 12.1152 12.1152 13.1002 13.1002 13.8686 13.8686 15.2713 15.2713 15.6261 15.6261 15.9975 15.9975 17.5742 17.5742 19.0899 19.0899 21.9859 21.9859 22.4294 22.4294 23.3381 23.3381 23.4567 23.4567 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0909 0.4724 0.1070 ( 1606 PWs) bands (ev): -35.3956 -35.3956 -35.2699 -35.2699 -13.2667 -13.2667 -13.1256 -13.1256 -11.4405 -11.4405 -11.2282 -11.2282 -10.8751 -10.8751 -10.5636 -10.5636 4.1482 4.1482 5.2679 5.2679 12.2709 12.2709 13.3167 13.3167 13.8806 13.8806 15.0153 15.0153 15.5767 15.5767 15.9469 15.9469 17.6541 17.6541 19.0366 19.0366 21.7848 21.7848 22.8761 22.8761 23.1176 23.1176 23.6129 23.6131 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0909 0.4724 0.2139 ( 1604 PWs) bands (ev): -35.3572 -35.3572 -35.3091 -35.3091 -13.1966 -13.1966 -13.1442 -13.1442 -11.3239 -11.3239 -11.2334 -11.2334 -10.8731 -10.8731 -10.7615 -10.7615 4.4847 4.4847 4.9133 4.9133 12.7379 12.7379 13.3485 13.3485 14.0613 14.0613 14.6884 14.6884 15.4286 15.4286 15.7217 15.7217 18.1030 18.1030 18.7371 18.7371 21.8702 21.8702 22.3654 22.3654 23.3650 23.3650 23.6627 23.6628 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0909 0.5774-0.0000 ( 1612 PWs) bands (ev): -35.3980 -35.3980 -35.2439 -35.2439 -13.3169 -13.3169 -13.1690 -13.1690 -11.5066 -11.5066 -11.2819 -11.2819 -10.8915 -10.8915 -10.4682 -10.4682 3.9360 3.9360 5.6196 5.6196 11.7684 11.7684 12.9504 12.9504 13.7713 13.7713 15.5627 15.5627 15.6941 15.6941 15.9631 15.9631 17.6136 17.6136 18.8852 18.8852 22.4510 22.4510 22.8405 22.8405 22.9530 22.9530 23.9889 23.9889 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0909 0.5774 0.1070 ( 1610 PWs) bands (ev): -35.3836 -35.3836 -35.2588 -35.2588 -13.2862 -13.2862 -13.1696 -13.1696 -11.4636 -11.4636 -11.2739 -11.2739 -10.8991 -10.8991 -10.5621 -10.5621 4.0792 4.0792 5.4342 5.4342 12.0196 12.0196 13.1616 13.1616 13.8112 13.8112 15.3233 15.3233 15.5284 15.5284 15.7690 15.7690 17.6998 17.6998 18.9517 18.9517 22.6333 22.6333 22.9330 22.9330 23.1230 23.1231 23.8698 23.8698 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0909 0.5774 0.2139 ( 1610 PWs) bands (ev): -35.3453 -35.3453 -35.2979 -35.2979 -13.2249 -13.2249 -13.1818 -13.1818 -11.3535 -11.3535 -11.2750 -11.2750 -10.8884 -10.8884 -10.7634 -10.7634 4.4667 4.4667 4.9810 4.9810 12.6668 12.6668 13.3656 13.3656 13.9009 13.9009 14.6926 14.6926 15.2634 15.2634 15.5931 15.5931 18.1295 18.1295 18.7537 18.7537 22.7735 22.7735 22.9577 22.9577 23.6101 23.6102 23.7016 23.7016 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1818 0.3149-0.0000 ( 1610 PWs) bands (ev): -35.4480 -35.4480 -35.2897 -35.2897 -13.2596 -13.2596 -12.9761 -12.9761 -11.3975 -11.3975 -11.0826 -11.0826 -10.7928 -10.7928 -10.4834 -10.4834 4.5296 4.5296 4.5633 4.5633 13.2145 13.2145 14.0557 14.0557 14.2060 14.2060 14.2583 14.2583 15.1727 15.1727 15.7885 15.7885 17.6632 17.6632 19.7994 19.7994 20.6833 20.6833 21.8512 21.8512 22.4941 22.4941 22.8375 22.8375 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9999 0.9999 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1818 0.3149 0.1070 ( 1600 PWs) bands (ev): -35.4329 -35.4329 -35.3050 -35.3050 -13.2138 -13.2138 -12.9868 -12.9868 -11.3512 -11.3512 -11.0732 -11.0732 -10.8084 -10.8084 -10.5803 -10.5803 4.5554 4.5554 4.5905 4.5905 13.2547 13.2547 13.7465 13.7465 14.1204 14.1204 14.3845 14.3845 15.4429 15.4429 15.9718 15.9718 18.0083 18.0083 19.6695 19.6695 19.9678 19.9678 21.6116 21.6116 22.9017 22.9017 23.0936 23.0936 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0421 0.0421 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1818 0.3149 0.2139 ( 1603 PWs) bands (ev): -35.3938 -35.3938 -35.3451 -35.3451 -13.1141 -13.1141 -13.0286 -13.0286 -11.2150 -11.2150 -11.0822 -11.0822 -10.8353 -10.8353 -10.7735 -10.7735 4.5990 4.5990 4.6325 4.6325 13.2804 13.2804 13.4158 13.4158 14.2021 14.2021 14.3751 14.3751 15.9083 15.9083 16.1471 16.1471 18.7256 18.7256 19.1885 19.1885 19.7052 19.7052 20.6516 20.6516 22.9451 22.9451 23.0722 23.0722 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1818 0.4199-0.0000 ( 1611 PWs) bands (ev): -35.4137 -35.4137 -35.2583 -35.2583 -13.2877 -13.2877 -13.0869 -13.0869 -11.4384 -11.4384 -11.2339 -11.2339 -10.9148 -10.9148 -10.4932 -10.4932 4.3296 4.3296 5.0214 5.0214 12.5792 12.5792 13.6999 13.6999 13.7328 13.7328 14.8189 14.8189 14.9210 14.9210 16.0278 16.0278 18.2704 18.2704 19.6139 19.6139 20.7867 20.7867 21.6885 21.6885 23.4294 23.4294 23.5902 23.5903 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1818 0.4199 0.1070 ( 1604 PWs) bands (ev): -35.3991 -35.3991 -35.2731 -35.2731 -13.2514 -13.2514 -13.0917 -13.0917 -11.3918 -11.3918 -11.2196 -11.2196 -10.9286 -10.9286 -10.5923 -10.5923 4.4084 4.4084 4.9735 4.9735 12.7389 12.7389 13.6232 13.6232 13.7908 13.7908 14.5167 14.5167 15.1279 15.1279 16.1153 16.1153 18.4568 18.4568 19.4453 19.4453 20.3637 20.3637 22.0570 22.0570 23.3405 23.3405 23.5630 23.5630 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1818 0.4199 0.2139 ( 1603 PWs) bands (ev): -35.3606 -35.3606 -35.3124 -35.3124 -13.1758 -13.1758 -13.1156 -13.1156 -11.2703 -11.2703 -11.1993 -11.1993 -10.9370 -10.9370 -10.8105 -10.8105 4.6036 4.6036 4.8270 4.8270 13.1120 13.1120 13.5136 13.5136 13.8208 13.8208 14.0971 14.0971 15.5718 15.5718 15.9893 15.9893 18.8020 18.8020 19.0997 19.0997 20.5046 20.5046 21.3868 21.3868 23.4403 23.4403 23.6690 23.6690 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1818 0.5249-0.0000 ( 1608 PWs) bands (ev): -35.3931 -35.3931 -35.2394 -35.2394 -13.3089 -13.3089 -13.1530 -13.1530 -11.4579 -11.4579 -11.3230 -11.3230 -10.9854 -10.9854 -10.4969 -10.4969 4.2117 4.2117 5.3130 5.3130 12.2208 12.2208 13.4017 13.4017 13.4400 13.4400 14.7816 14.7816 15.2917 15.2917 16.2005 16.2005 18.5219 18.5219 19.4100 19.4100 21.5392 21.5392 21.8363 21.8363 22.7304 22.7304 24.3678 24.3678 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1818 0.5249 0.1070 ( 1605 PWs) bands (ev): -35.3786 -35.3786 -35.2543 -35.2543 -13.2780 -13.2780 -13.1546 -13.1546 -11.4128 -11.4128 -11.3060 -11.3060 -10.9969 -10.9969 -10.5967 -10.5967 4.3182 4.3182 5.2117 5.2117 12.4356 12.4356 13.2956 13.2956 13.6576 13.6576 14.7636 14.7636 15.1157 15.1157 16.0337 16.0337 18.6240 18.6240 19.3423 19.3423 21.4088 21.4088 22.2852 22.2852 22.8768 22.8768 23.8802 23.8802 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1818 0.5249 0.2139 ( 1603 PWs) bands (ev): -35.3407 -35.3407 -35.2930 -35.2930 -13.2160 -13.2160 -13.1687 -13.1687 -11.3099 -11.3099 -11.2714 -11.2714 -10.9869 -10.9869 -10.8240 -10.8240 4.5955 4.5955 4.9421 4.9421 12.9244 12.9244 13.2742 13.2742 13.8631 13.8631 14.2760 14.2760 15.2986 15.2986 15.6522 15.6522 18.8539 18.8539 19.1421 19.1421 21.6748 21.6748 22.2868 22.2868 23.2438 23.2438 23.6027 23.6027 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2727 0.4724-0.0000 ( 1624 PWs) bands (ev): -35.3916 -35.3916 -35.2382 -35.2382 -13.3038 -13.3038 -13.1414 -13.1414 -11.4226 -11.4226 -11.3429 -11.3429 -11.0417 -11.0417 -10.5108 -10.5108 4.4644 4.4644 5.0363 5.0363 12.5656 12.5656 13.3689 13.3689 13.9161 13.9161 14.1829 14.1829 14.7403 14.7403 16.4525 16.4525 19.3428 19.3428 19.9198 19.9198 20.4790 20.4790 21.1938 21.1938 22.6567 22.6567 24.5541 24.5541 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.5991 0.5991 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2727 0.4724 0.1070 ( 1605 PWs) bands (ev): -35.3771 -35.3771 -35.2524 -35.2524 -13.2724 -13.2724 -13.1437 -13.1437 -11.3739 -11.3739 -11.3209 -11.3209 -11.0582 -11.0582 -10.6136 -10.6136 4.5320 4.5320 4.9996 4.9996 12.7401 12.7401 13.3357 13.3357 13.7554 13.7554 14.5154 14.5154 14.5956 14.5956 16.3063 16.3063 19.3330 19.3330 19.9246 19.9246 20.1487 20.1487 21.8418 21.8418 22.7716 22.7716 23.8977 23.8977 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.5120 0.5120 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2727 0.4724 0.2139 ( 1600 PWs) bands (ev): -35.3388 -35.3388 -35.2913 -35.2913 -13.2095 -13.2095 -13.1594 -13.1594 -11.2832 -11.2832 -11.2530 -11.2530 -11.0537 -11.0537 -10.8557 -10.8557 4.6950 4.6950 4.8863 4.8863 13.0318 13.0318 13.2230 13.2230 13.8573 13.8573 14.2224 14.2224 15.1248 15.1248 15.8015 15.8015 19.3230 19.3230 19.4863 19.4863 20.8681 20.8681 21.8500 21.8500 23.1125 23.1126 23.5513 23.5513 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2727 0.5774-0.0000 ( 1622 PWs) bands (ev): -35.3834 -35.3834 -35.2303 -35.2303 -13.3095 -13.3095 -13.1594 -13.1594 -11.4063 -11.4063 -11.3862 -11.3862 -11.0999 -11.0999 -10.5169 -10.5169 4.5456 4.5456 5.0050 5.0050 12.7622 12.7622 13.1494 13.1494 13.8021 13.8021 13.9892 13.9892 14.7201 14.7201 16.6423 16.6423 19.7674 19.7674 20.0917 20.0917 21.0531 21.0531 21.1523 21.1523 21.4050 21.4050 24.4895 24.4895 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2727 0.5774 0.1070 ( 1610 PWs) bands (ev): -35.3687 -35.3687 -35.2450 -35.2450 -13.2800 -13.2800 -13.1610 -13.1610 -11.3675 -11.3675 -11.3480 -11.3480 -11.1204 -11.1204 -10.6209 -10.6209 4.6038 4.6038 4.9804 4.9804 12.8819 12.8819 13.0614 13.0614 13.9192 13.9192 14.1062 14.1062 14.6878 14.6878 16.3604 16.3604 19.6905 19.6905 19.8522 19.8522 21.0600 21.0600 21.5468 21.5468 21.9137 21.9137 23.9241 23.9242 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9954 0.9954 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2727 0.5774 0.2139 ( 1604 PWs) bands (ev): -35.3306 -35.3306 -35.2837 -35.2837 -13.2213 -13.2213 -13.1741 -13.1741 -11.3081 -11.3081 -11.2464 -11.2464 -11.1086 -11.1086 -10.8706 -10.8706 4.7389 4.7389 4.9001 4.9001 12.9472 12.9472 12.9885 12.9885 14.2298 14.2298 14.3159 14.3159 14.8426 14.8426 15.6244 15.6244 19.5491 19.5491 19.5851 19.5851 21.5824 21.5824 22.1804 22.1804 22.6924 22.6924 22.8455 22.8455 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 the Fermi energy is 19.9253 ev ! total energy = -277.30239617 Ry Harris-Foulkes estimate = -277.30239617 Ry estimated scf accuracy < 8.4E-09 Ry The total energy is the sum of the following terms: one-electron contribution = -12.32725961 Ry hartree contribution = 31.38206991 Ry xc contribution = -48.99201366 Ry ewald contribution = -247.36506152 Ry smearing contrib. (-TS) = -0.00013129 Ry convergence has been achieved in 8 iterations Writing output data file NbN.save init_run : 1.45s CPU 1.55s WALL ( 1 calls) electrons : 20.58s CPU 21.22s WALL ( 1 calls) Called by init_run: wfcinit : 0.92s CPU 0.98s WALL ( 1 calls) potinit : 0.01s CPU 0.01s WALL ( 1 calls) Called by electrons: c_bands : 17.57s CPU 18.12s WALL ( 8 calls) sum_band : 2.76s CPU 2.81s WALL ( 8 calls) v_of_rho : 0.02s CPU 0.01s WALL ( 9 calls) v_h : 0.01s CPU 0.00s WALL ( 9 calls) v_xc : 0.01s CPU 0.01s WALL ( 9 calls) newd : 0.25s CPU 0.26s WALL ( 9 calls) mix_rho : 0.01s CPU 0.01s WALL ( 8 calls) Called by c_bands: init_us_2 : 0.02s CPU 0.03s WALL ( 816 calls) cegterg : 17.04s CPU 17.57s WALL ( 384 calls) Called by sum_band: sum_band:bec : 0.83s CPU 0.84s WALL ( 384 calls) addusdens : 0.09s CPU 0.10s WALL ( 8 calls) Called by *egterg: h_psi : 9.76s CPU 10.20s WALL ( 1534 calls) s_psi : 0.78s CPU 0.89s WALL ( 1534 calls) g_psi : 0.01s CPU 0.02s WALL ( 1102 calls) cdiaghg : 5.90s CPU 6.07s WALL ( 1486 calls) cegterg:over : 0.48s CPU 0.41s WALL ( 1102 calls) cegterg:upda : 0.28s CPU 0.28s WALL ( 1102 calls) cegterg:last : 0.16s CPU 0.13s WALL ( 384 calls) cdiaghg:chol : 0.35s CPU 0.32s WALL ( 1486 calls) cdiaghg:inve : 0.14s CPU 0.16s WALL ( 1486 calls) cdiaghg:para : 0.37s CPU 0.37s WALL ( 2972 calls) Called by h_psi: h_psi:vloc : 8.60s CPU 8.89s WALL ( 1534 calls) h_psi:vnl : 1.14s CPU 1.30s WALL ( 1534 calls) add_vuspsi : 0.56s CPU 0.66s WALL ( 1534 calls) General routines calbec : 0.76s CPU 0.84s WALL ( 1918 calls) fft : 0.04s CPU 0.03s WALL ( 263 calls) ffts : 0.00s CPU 0.01s WALL ( 68 calls) fftw : 9.59s CPU 9.92s WALL ( 220724 calls) interpolate : 0.01s CPU 0.01s WALL ( 68 calls) Parallel routines fft_scatter : 4.48s CPU 4.76s WALL ( 221055 calls) PWSCF : 24.36s CPU 26.30s WALL This run was terminated on: 20:55:57 5Jan2017 =------------------------------------------------------------------------------= JOB DONE. =------------------------------------------------------------------------------=