Program PWSCF v.5.3.0 (svn rev. 11974) starts on 1Feb2017 at 8:13:55 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 72 processors R & G space division: proc/nbgrp/npool/nimage = 72 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: 6* 6 procs) Parallelization info -------------------- sticks: dense smooth PW G-vecs: dense smooth PW Min 10 7 2 1750 1059 162 Max 11 8 3 1809 1110 201 Sum 769 559 163 128095 78227 12625 bravais-lattice index = 14 lattice parameter (alat) = 6.4988 a.u. unit-cell volume = 1740.9455 (a.u.)^3 number of atoms/cell = 12 number of atomic types = 2 number of electrons = 100.00 number of Kohn-Sham states= 120 kinetic-energy cutoff = 48.0000 Ry charge density cutoff = 267.0000 Ry convergence threshold = 1.0E-08 mixing beta = 0.7000 number of iterations used = 8 plain mixing Exchange-correlation = PBE ( 1 4 3 4 0 0) Non magnetic calculation with spin-orbit celldm(1)= 6.498768 celldm(2)= 1.000000 celldm(3)= 7.324222 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 7.324222 ) 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 0.136533 ) 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 Se read from file: /users/gautes/Pseudo/Se.rel-pbe-n-rrkjus_psl.1.0.0.UPF MD5 check sum: 38611c150961c07dbd63be353364166d Pseudo is Ultrasoft + core correction, Zval = 6.0 Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9656 Using radial grid of 1211 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) Se 6.00 78.96000 Se( 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 ) ( 3.6621111 ) 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 ) ( 3.6621111 ) 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 ) ( 3.6621111 ) 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 ) ( 3.6621111 ) 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 ) ( 3.6621111 ) 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 ) ( 3.6621111 ) 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 ) ( 3.6621111 ) 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 ) ( 3.6621111 ) 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 ) ( 3.6621111 ) 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 ) ( 3.6621111 ) 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 ) ( 3.6621111 ) 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 ) ( 3.6621111 ) 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= 20 Fermi-Dirac smearing, width (Ry)= 0.0010 cart. coord. in units 2pi/alat k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0052083 k( 2) = ( 0.0000000 0.0000000 0.0455111), wk = 0.0104167 k( 3) = ( 0.0000000 0.1443376 -0.0000000), wk = 0.0312500 k( 4) = ( 0.0000000 0.1443376 0.0455111), wk = 0.0625000 k( 5) = ( 0.0000000 0.2886751 -0.0000000), wk = 0.0312500 k( 6) = ( 0.0000000 0.2886751 0.0455111), wk = 0.0625000 k( 7) = ( 0.0000000 0.4330127 -0.0000000), wk = 0.0312500 k( 8) = ( 0.0000000 0.4330127 0.0455111), wk = 0.0625000 k( 9) = ( 0.0000000 -0.5773503 0.0000000), wk = 0.0156250 k( 10) = ( 0.0000000 -0.5773503 0.0455111), wk = 0.0312500 k( 11) = ( 0.1250000 0.2165064 -0.0000000), wk = 0.0312500 k( 12) = ( 0.1250000 0.2165064 0.0455111), wk = 0.0625000 k( 13) = ( 0.1250000 0.3608439 -0.0000000), wk = 0.0625000 k( 14) = ( 0.1250000 0.3608439 0.0455111), wk = 0.1250000 k( 15) = ( 0.1250000 0.5051815 -0.0000000), wk = 0.0625000 k( 16) = ( 0.1250000 0.5051815 0.0455111), wk = 0.1250000 k( 17) = ( 0.2500000 0.4330127 -0.0000000), wk = 0.0312500 k( 18) = ( 0.2500000 0.4330127 0.0455111), wk = 0.0625000 k( 19) = ( 0.2500000 0.5773503 -0.0000000), wk = 0.0312500 k( 20) = ( 0.2500000 0.5773503 0.0455111), wk = 0.0625000 cryst. coord. k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0052083 k( 2) = ( 0.0000000 0.0000000 0.3333333), wk = 0.0104167 k( 3) = ( 0.0000000 0.1250000 -0.0000000), wk = 0.0312500 k( 4) = ( 0.0000000 0.1250000 0.3333333), wk = 0.0625000 k( 5) = ( 0.0000000 0.2500000 -0.0000000), wk = 0.0312500 k( 6) = ( 0.0000000 0.2500000 0.3333333), wk = 0.0625000 k( 7) = ( 0.0000000 0.3750000 0.0000000), wk = 0.0312500 k( 8) = ( 0.0000000 0.3750000 0.3333333), wk = 0.0625000 k( 9) = ( 0.0000000 -0.5000000 0.0000000), wk = 0.0156250 k( 10) = ( 0.0000000 -0.5000000 0.3333333), wk = 0.0312500 k( 11) = ( 0.1250000 0.1250000 0.0000000), wk = 0.0312500 k( 12) = ( 0.1250000 0.1250000 0.3333333), wk = 0.0625000 k( 13) = ( 0.1250000 0.2500000 -0.0000000), wk = 0.0625000 k( 14) = ( 0.1250000 0.2500000 0.3333333), wk = 0.1250000 k( 15) = ( 0.1250000 0.3750000 -0.0000000), wk = 0.0625000 k( 16) = ( 0.1250000 0.3750000 0.3333333), wk = 0.1250000 k( 17) = ( 0.2500000 0.2500000 0.0000000), wk = 0.0312500 k( 18) = ( 0.2500000 0.2500000 0.3333333), wk = 0.0625000 k( 19) = ( 0.2500000 0.3750000 -0.0000000), wk = 0.0312500 k( 20) = ( 0.2500000 0.3750000 0.3333333), wk = 0.0625000 Dense grid: 128095 G-vectors FFT dimensions: ( 36, 36, 250) Smooth grid: 78227 G-vectors FFT dimensions: ( 30, 30, 216) Largest allocated arrays est. size (Mb) dimensions Kohn-Sham Wavefunctions 0.53 Mb ( 292, 120) NL pseudopotentials 0.55 Mb ( 146, 248) Each V/rho on FFT grid 0.08 Mb ( 5184) Each G-vector array 0.01 Mb ( 1799) G-vector shells 0.01 Mb ( 793) Largest temporary arrays est. size (Mb) dimensions Auxiliary wavefunctions 2.14 Mb ( 292, 480) Each subspace H/S matrix 0.10 Mb ( 80, 80) Each matrix 0.91 Mb ( 248, 2, 120) Arrays for rho mixing 0.63 Mb ( 5184, 8) Initial potential from superposition of free atoms starting charge 99.99410, renormalised to 100.00000 Starting wfc are 168 randomized atomic wfcs total cpu time spent up to now is 5.5 secs per-process dynamical memory: 39.3 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 13.6 secs total energy = -638.82758665 Ry Harris-Foulkes estimate = -639.66238942 Ry estimated scf accuracy < 1.03413882 Ry iteration # 2 ecut= 48.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.03E-03, avg # of iterations = 6.2 total cpu time spent up to now is 28.3 secs total energy = -632.32733648 Ry Harris-Foulkes estimate = -648.02693551 Ry estimated scf accuracy < 218.82970856 Ry iteration # 3 ecut= 48.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.03E-03, avg # of iterations = 7.3 total cpu time spent up to now is 44.7 secs total energy = -639.21142206 Ry Harris-Foulkes estimate = -639.88664676 Ry estimated scf accuracy < 2.22368471 Ry iteration # 4 ecut= 48.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.03E-03, avg # of iterations = 3.9 total cpu time spent up to now is 54.3 secs total energy = -639.51344025 Ry Harris-Foulkes estimate = -639.56736814 Ry estimated scf accuracy < 0.53969771 Ry iteration # 5 ecut= 48.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 5.40E-04, avg # of iterations = 1.3 total cpu time spent up to now is 60.8 secs total energy = -639.53743094 Ry Harris-Foulkes estimate = -639.54156793 Ry estimated scf accuracy < 0.02174018 Ry iteration # 6 ecut= 48.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.17E-05, avg # of iterations = 7.0 total cpu time spent up to now is 72.4 secs total energy = -639.53928508 Ry Harris-Foulkes estimate = -639.54276466 Ry estimated scf accuracy < 0.04661475 Ry iteration # 7 ecut= 48.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.17E-05, avg # of iterations = 2.1 total cpu time spent up to now is 79.3 secs total energy = -639.54066406 Ry Harris-Foulkes estimate = -639.54180385 Ry estimated scf accuracy < 0.02129459 Ry iteration # 8 ecut= 48.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.13E-05, avg # of iterations = 1.0 total cpu time spent up to now is 86.0 secs total energy = -639.54111213 Ry Harris-Foulkes estimate = -639.54115161 Ry estimated scf accuracy < 0.00043263 Ry iteration # 9 ecut= 48.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 4.33E-07, avg # of iterations = 4.2 total cpu time spent up to now is 95.6 secs total energy = -639.54116995 Ry Harris-Foulkes estimate = -639.54122052 Ry estimated scf accuracy < 0.00146552 Ry iteration # 10 ecut= 48.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 4.33E-07, avg # of iterations = 1.0 total cpu time spent up to now is 101.9 secs total energy = -639.54117203 Ry Harris-Foulkes estimate = -639.54120883 Ry estimated scf accuracy < 0.00031411 Ry iteration # 11 ecut= 48.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.14E-07, avg # of iterations = 1.0 total cpu time spent up to now is 108.2 secs total energy = -639.54118648 Ry Harris-Foulkes estimate = -639.54119184 Ry estimated scf accuracy < 0.00019510 Ry iteration # 12 ecut= 48.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.95E-07, avg # of iterations = 1.0 total cpu time spent up to now is 114.5 secs total energy = -639.54118946 Ry Harris-Foulkes estimate = -639.54118980 Ry estimated scf accuracy < 0.00000808 Ry iteration # 13 ecut= 48.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 8.08E-09, avg # of iterations = 3.2 total cpu time spent up to now is 122.8 secs total energy = -639.54119049 Ry Harris-Foulkes estimate = -639.54119078 Ry estimated scf accuracy < 0.00000259 Ry iteration # 14 ecut= 48.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.59E-09, avg # of iterations = 1.2 total cpu time spent up to now is 129.7 secs total energy = -639.54119047 Ry Harris-Foulkes estimate = -639.54119057 Ry estimated scf accuracy < 0.00000043 Ry iteration # 15 ecut= 48.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 4.31E-10, avg # of iterations = 3.1 total cpu time spent up to now is 137.9 secs End of self-consistent calculation k = 0.0000 0.0000 0.0000 ( 9747 PWs) bands (ev): -45.7983 -45.7983 -45.7979 -45.7979 -45.1424 -45.1424 -45.1421 -45.1421 -23.3064 -23.3064 -23.3063 -23.3063 -22.6474 -22.6474 -22.6474 -22.6474 -21.2278 -21.2278 -21.2278 -21.2278 -21.1677 -21.1677 -21.1677 -21.1677 -20.5825 -20.5825 -20.5825 -20.5825 -20.4900 -20.4900 -20.4900 -20.4900 -4.6731 -4.6731 -4.6441 -4.6441 -4.1783 -4.1783 -4.0316 -4.0316 -3.7555 -3.7555 -3.5624 -3.5624 -3.0554 -3.0554 -2.9750 -2.9750 3.7293 3.7293 4.0745 4.0745 4.4468 4.4468 5.1024 5.1024 6.6325 6.6325 6.6328 6.6328 6.6432 6.6432 6.7273 6.7273 6.7274 6.7274 7.6340 7.6340 7.7253 7.7253 7.7601 7.7601 7.8307 7.8307 7.8316 7.8316 8.1539 8.1539 8.6863 8.6863 8.6867 8.6867 8.8999 8.8999 8.9013 8.9013 9.3465 9.3465 9.6082 9.6082 9.6923 9.6923 9.7233 9.7233 9.7415 9.7415 9.7417 9.7417 9.7553 9.7553 9.7581 9.7581 10.0331 10.0331 10.0334 10.0334 10.3745 10.3745 10.6717 10.6717 10.8031 10.8031 12.5659 12.5659 12.5928 12.5928 12.7634 12.7634 12.7837 12.7837 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9870 0.9870 0.8863 0.8863 0.6714 0.6714 0.6691 0.6691 0.4262 0.4262 0.3774 0.3774 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.0000 0.0455 ( 9759 PWs) bands (ev): -45.7983 -45.7983 -45.7980 -45.7980 -45.1424 -45.1424 -45.1421 -45.1421 -23.3064 -23.3064 -23.3063 -23.3063 -22.6474 -22.6474 -22.6474 -22.6474 -21.2278 -21.2278 -21.2278 -21.2278 -21.1677 -21.1677 -21.1677 -21.1677 -20.5825 -20.5825 -20.5825 -20.5825 -20.4900 -20.4900 -20.4900 -20.4900 -4.6665 -4.6665 -4.6520 -4.6520 -4.1486 -4.1486 -4.0785 -4.0785 -3.6989 -3.6989 -3.6060 -3.6060 -3.0323 -3.0323 -2.9926 -2.9926 3.7850 3.7850 3.9375 3.9375 4.6457 4.6457 4.9491 4.9491 6.6325 6.6325 6.6326 6.6326 6.7273 6.7273 6.7274 6.7274 6.8393 6.8393 7.2697 7.2697 7.7571 7.7571 7.7599 7.7599 7.8309 7.8309 7.8314 7.8314 8.5017 8.5017 8.6858 8.6858 8.6878 8.6878 8.9002 8.9002 8.9010 8.9010 9.0053 9.0053 9.6787 9.6787 9.6906 9.6906 9.7240 9.7240 9.7279 9.7279 9.7415 9.7415 9.7416 9.7416 9.9773 9.9773 10.0332 10.0332 10.0333 10.0333 10.2486 10.2486 10.7225 10.7225 10.7819 10.7819 12.5721 12.5721 12.5855 12.5855 12.7703 12.7703 12.7902 12.7903 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9952 0.9952 0.9886 0.9886 0.8813 0.8813 0.8473 0.8473 0.6711 0.6711 0.6695 0.6695 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.1443-0.0000 ( 9755 PWs) bands (ev): -45.7946 -45.7946 -45.7945 -45.7945 -45.1388 -45.1388 -45.1387 -45.1387 -23.3180 -23.3180 -23.3180 -23.3180 -22.6586 -22.6586 -22.6586 -22.6586 -21.2333 -21.2333 -21.2333 -21.2333 -21.1927 -21.1927 -21.1927 -21.1927 -20.5872 -20.5872 -20.5872 -20.5872 -20.5160 -20.5160 -20.5160 -20.5160 -4.4775 -4.4775 -4.4496 -4.4496 -4.0124 -4.0124 -3.8525 -3.8525 -3.6834 -3.6834 -3.4906 -3.4906 -2.9732 -2.9732 -2.9088 -2.9088 3.9897 3.9897 4.3251 4.3251 4.6120 4.6120 5.3303 5.3303 5.8021 5.8021 6.1236 6.1236 6.7669 6.7669 6.7705 6.7705 7.1188 7.1188 7.2190 7.2190 7.2561 7.2561 7.6802 7.6802 7.9298 7.9298 7.9706 7.9706 7.9807 7.9807 8.1004 8.1004 8.2232 8.2232 8.3248 8.3248 8.4511 8.4511 8.5106 8.5106 8.8017 8.8017 8.8698 8.8698 8.8846 8.8846 9.4394 9.4394 9.5971 9.5971 9.8513 9.8513 10.1367 10.1367 10.3188 10.3188 10.7024 10.7024 10.7031 10.7031 10.9139 10.9139 10.9476 10.9476 12.4878 12.4878 12.4919 12.4919 12.5400 12.5400 12.5750 12.5750 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0006 0.0006 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.1443 0.0455 ( 9761 PWs) bands (ev): -45.7946 -45.7946 -45.7946 -45.7946 -45.1388 -45.1388 -45.1387 -45.1387 -23.3180 -23.3180 -23.3180 -23.3180 -22.6586 -22.6586 -22.6586 -22.6586 -21.2333 -21.2333 -21.2333 -21.2333 -21.1927 -21.1927 -21.1927 -21.1927 -20.5872 -20.5872 -20.5872 -20.5872 -20.5160 -20.5160 -20.5160 -20.5160 -4.4711 -4.4711 -4.4572 -4.4572 -3.9827 -3.9827 -3.9093 -3.9093 -3.6196 -3.6196 -3.5299 -3.5299 -2.9551 -2.9551 -2.9232 -2.9232 4.0414 4.0414 4.1855 4.1855 4.8161 4.8161 5.1336 5.1336 5.9350 5.9350 6.0772 6.0772 6.7681 6.7681 6.7698 6.7698 7.1721 7.1721 7.2131 7.2131 7.2888 7.2888 7.4809 7.4809 7.9677 7.9677 7.9706 7.9706 8.0433 8.0433 8.0913 8.0913 8.2588 8.2588 8.3086 8.3086 8.4711 8.4711 8.5001 8.5001 8.8568 8.8568 8.8694 8.8694 8.9336 8.9336 9.1965 9.1965 9.7467 9.7467 9.8317 9.8317 10.1830 10.1830 10.2758 10.2758 10.7026 10.7026 10.7030 10.7030 10.9212 10.9212 10.9380 10.9380 12.4884 12.4884 12.4904 12.4904 12.5513 12.5513 12.5689 12.5689 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.5823 0.5823 0.0027 0.0027 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.2887-0.0000 ( 9768 PWs) bands (ev): -45.7861 -45.7861 -45.7859 -45.7859 -45.1303 -45.1303 -45.1302 -45.1302 -23.3474 -23.3474 -23.3474 -23.3474 -22.6869 -22.6869 -22.6869 -22.6869 -21.2850 -21.2850 -21.2850 -21.2850 -21.2118 -21.2118 -21.2118 -21.2118 -20.6217 -20.6217 -20.6217 -20.6217 -20.5526 -20.5526 -20.5526 -20.5526 -3.9668 -3.9668 -3.9447 -3.9447 -3.6137 -3.6137 -3.4915 -3.4915 -3.3884 -3.3884 -3.2597 -3.2597 -2.7615 -2.7615 -2.7318 -2.7318 4.5685 4.5685 4.8264 4.8264 4.8601 4.8601 5.2252 5.2252 5.6419 5.6419 5.7698 5.7698 6.0212 6.0212 6.0338 6.0338 6.2549 6.2549 6.3849 6.3849 6.7332 6.7332 6.8105 6.8105 6.8152 6.8152 6.8676 6.8676 7.6929 7.6929 7.8505 7.8505 7.8755 7.8755 7.9866 7.9866 8.2788 8.2788 8.3453 8.3453 8.3941 8.3941 8.4239 8.4239 8.5046 8.5046 8.9767 8.9767 9.1686 9.1686 9.4117 9.4117 9.6343 9.6343 9.6564 9.6564 11.0173 11.0173 11.1512 11.1512 11.2058 11.2058 11.2535 11.2535 12.0845 12.0845 12.3096 12.3096 12.3499 12.3499 12.4816 12.4817 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.9991 0.9991 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.2887 0.0455 ( 9763 PWs) bands (ev): -45.7860 -45.7860 -45.7860 -45.7860 -45.1303 -45.1303 -45.1303 -45.1303 -23.3474 -23.3474 -23.3474 -23.3474 -22.6869 -22.6869 -22.6869 -22.6869 -21.2850 -21.2850 -21.2850 -21.2850 -21.2118 -21.2118 -21.2118 -21.2118 -20.6217 -20.6217 -20.6217 -20.6217 -20.5526 -20.5526 -20.5526 -20.5526 -3.9617 -3.9617 -3.9507 -3.9507 -3.5913 -3.5913 -3.5359 -3.5359 -3.3424 -3.3424 -3.2837 -3.2837 -2.7536 -2.7536 -2.7388 -2.7388 4.6022 4.6022 4.6982 4.6982 5.0102 5.0102 5.1582 5.1582 5.6820 5.6820 5.7453 5.7453 6.0138 6.0138 6.0230 6.0230 6.2885 6.2885 6.3513 6.3513 6.7725 6.7725 6.8074 6.8074 6.8184 6.8184 6.8468 6.8468 7.7381 7.7381 7.8393 7.8393 7.8728 7.8728 7.8950 7.8950 8.3049 8.3049 8.3454 8.3454 8.3953 8.3953 8.4294 8.4294 8.6113 8.6113 8.8298 8.8298 9.2680 9.2680 9.3720 9.3720 9.6413 9.6413 9.6521 9.6521 11.0543 11.0543 11.1251 11.1251 11.2092 11.2092 11.2282 11.2282 12.1592 12.1592 12.3113 12.3113 12.3294 12.3294 12.3494 12.3494 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.9993 0.9993 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.4330-0.0000 ( 9792 PWs) bands (ev): -45.7775 -45.7775 -45.7774 -45.7774 -45.1219 -45.1219 -45.1218 -45.1218 -23.3786 -23.3786 -23.3786 -23.3786 -22.7169 -22.7169 -22.7169 -22.7169 -21.3528 -21.3528 -21.3528 -21.3528 -21.2109 -21.2109 -21.2109 -21.2109 -20.6824 -20.6824 -20.6824 -20.6824 -20.5593 -20.5593 -20.5593 -20.5593 -3.4867 -3.4867 -3.4808 -3.4808 -3.1680 -3.1680 -3.1416 -3.1416 -2.8761 -2.8761 -2.8405 -2.8405 -2.5347 -2.5347 -2.5192 -2.5192 4.2559 4.2559 4.2888 4.2888 4.6992 4.6992 4.7965 4.7965 4.9035 4.9035 5.0946 5.0946 5.4574 5.4574 5.8399 5.8399 5.9222 5.9222 6.1913 6.1913 6.2285 6.2285 6.2648 6.2648 6.6043 6.6043 6.6071 6.6071 6.9874 6.9874 7.3815 7.3815 7.3862 7.3862 7.4024 7.4024 8.0213 8.0213 8.3617 8.3617 8.4157 8.4157 8.5569 8.5569 8.7405 8.7405 8.7687 8.7687 8.8647 8.8647 9.0461 9.0461 9.3769 9.3769 9.3974 9.3974 11.4059 11.4059 11.4073 11.4073 11.6370 11.6370 11.7196 11.7196 12.2671 12.2671 12.2853 12.2853 12.4227 12.4227 12.6943 12.6943 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.4330 0.0455 ( 9783 PWs) bands (ev): -45.7775 -45.7775 -45.7774 -45.7774 -45.1218 -45.1218 -45.1218 -45.1218 -23.3786 -23.3786 -23.3786 -23.3786 -22.7169 -22.7169 -22.7169 -22.7169 -21.3528 -21.3528 -21.3528 -21.3528 -21.2109 -21.2109 -21.2109 -21.2109 -20.6824 -20.6824 -20.6824 -20.6824 -20.5593 -20.5593 -20.5593 -20.5593 -3.4853 -3.4853 -3.4823 -3.4823 -3.1618 -3.1618 -3.1486 -3.1486 -2.8670 -2.8670 -2.8492 -2.8492 -2.5306 -2.5306 -2.5229 -2.5229 4.2639 4.2639 4.2804 4.2804 4.7141 4.7141 4.7566 4.7566 4.9612 4.9612 5.0484 5.0484 5.5321 5.5321 5.6948 5.6948 6.0362 6.0362 6.1406 6.1406 6.2448 6.2448 6.2638 6.2638 6.6055 6.6055 6.6068 6.6068 7.0697 7.0697 7.2593 7.2593 7.3889 7.3889 7.3977 7.3977 8.1536 8.1536 8.3510 8.3510 8.3941 8.3941 8.4443 8.4443 8.7662 8.7662 8.7840 8.7840 8.9181 8.9181 9.0092 9.0092 9.3828 9.3828 9.3930 9.3930 11.4063 11.4063 11.4070 11.4070 11.6554 11.6554 11.6964 11.6964 12.2719 12.2719 12.2811 12.2811 12.4764 12.4764 12.6034 12.6034 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000-0.5774 0.0000 ( 9808 PWs) bands (ev): -45.7741 -45.7741 -45.7738 -45.7738 -45.1185 -45.1185 -45.1183 -45.1183 -23.3920 -23.3920 -23.3920 -23.3920 -22.7298 -22.7298 -22.7298 -22.7298 -21.3806 -21.3806 -21.3806 -21.3806 -21.2096 -21.2096 -21.2096 -21.2096 -20.7090 -20.7090 -20.7090 -20.7090 -20.5595 -20.5595 -20.5595 -20.5595 -3.3671 -3.3671 -3.3668 -3.3668 -2.8651 -2.8651 -2.8573 -2.8573 -2.6372 -2.6372 -2.6187 -2.6187 -2.4356 -2.4356 -2.4242 -2.4242 3.6757 3.6757 3.6851 3.6851 4.4266 4.4266 4.4571 4.4571 4.9479 4.9479 5.0672 5.0672 5.2059 5.2059 5.6218 5.6218 5.8340 5.8340 5.9516 5.9516 6.1311 6.1311 6.2039 6.2039 6.4809 6.4809 6.4850 6.4850 6.9780 6.9780 7.2139 7.2139 7.2308 7.2308 7.3721 7.3721 7.8886 7.8886 8.4128 8.4128 8.4713 8.4713 8.5536 8.5536 8.5930 8.5930 8.8156 8.8156 8.9606 8.9606 8.9984 8.9984 9.5038 9.5038 9.5267 9.5267 11.5380 11.5380 11.5380 11.5380 12.1563 12.1563 12.1796 12.1796 12.3568 12.3568 12.3628 12.3628 12.7458 12.7458 12.7593 12.7593 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000-0.5774 0.0455 ( 9802 PWs) bands (ev): -45.7740 -45.7740 -45.7739 -45.7739 -45.1184 -45.1184 -45.1183 -45.1183 -23.3920 -23.3920 -23.3920 -23.3920 -22.7298 -22.7298 -22.7298 -22.7298 -21.3806 -21.3806 -21.3806 -21.3806 -21.2096 -21.2096 -21.2096 -21.2096 -20.7090 -20.7090 -20.7090 -20.7090 -20.5595 -20.5595 -20.5595 -20.5595 -3.3671 -3.3671 -3.3669 -3.3669 -2.8632 -2.8632 -2.8593 -2.8593 -2.6327 -2.6327 -2.6234 -2.6234 -2.4326 -2.4326 -2.4269 -2.4269 3.6781 3.6781 3.6828 3.6828 4.4340 4.4340 4.4493 4.4493 4.9622 4.9622 5.0103 5.0103 5.3180 5.3180 5.5033 5.5033 5.8868 5.8868 5.9351 5.9351 6.1575 6.1575 6.1929 6.1929 6.4819 6.4819 6.4840 6.4840 7.0493 7.0493 7.2166 7.2166 7.2211 7.2211 7.2413 7.2413 8.0471 8.0471 8.3019 8.3019 8.4488 8.4488 8.4868 8.4868 8.7203 8.7203 8.7986 8.7986 8.9670 8.9670 8.9870 8.9870 9.5096 9.5096 9.5210 9.5210 11.5380 11.5380 11.5380 11.5380 12.1620 12.1620 12.1737 12.1737 12.3582 12.3582 12.3612 12.3612 12.7492 12.7492 12.7559 12.7559 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1250 0.2165-0.0000 ( 9759 PWs) bands (ev): -45.7885 -45.7885 -45.7885 -45.7885 -45.1327 -45.1327 -45.1327 -45.1327 -23.3385 -23.3385 -23.3385 -23.3385 -22.6801 -22.6801 -22.6766 -22.6766 -21.2632 -21.2632 -21.2631 -21.2631 -21.2135 -21.2135 -21.2135 -21.2135 -20.6049 -20.6049 -20.6049 -20.6049 -20.5516 -20.5516 -20.5467 -20.5467 -4.1200 -4.1200 -4.0952 -4.0952 -3.7294 -3.7294 -3.5560 -3.5560 -3.5279 -3.5279 -3.3424 -3.3424 -2.8251 -2.8251 -2.7867 -2.7867 4.4536 4.4536 4.7656 4.7656 4.7970 4.7970 5.2865 5.2865 5.6980 5.6980 5.8035 5.8035 6.4076 6.4076 6.4529 6.4529 6.4968 6.4968 6.5832 6.5832 6.9284 6.9284 7.1469 7.1469 7.2438 7.2438 7.2872 7.2872 7.6074 7.6074 7.6271 7.6271 7.7087 7.7087 7.7607 7.7607 8.1183 8.1183 8.1840 8.1840 8.2953 8.2953 8.4497 8.4497 8.8506 8.8506 9.1925 9.1925 9.6304 9.6304 9.7788 9.7788 9.9344 9.9344 9.9497 9.9497 10.6832 10.6832 10.7431 10.7431 11.1757 11.1757 11.3343 11.3343 12.1945 12.1945 12.2832 12.2832 12.3643 12.3643 12.4399 12.4399 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.1165 0.1165 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1250 0.2165 0.0455 ( 9751 PWs) bands (ev): -45.7885 -45.7885 -45.7885 -45.7885 -45.1327 -45.1327 -45.1327 -45.1327 -23.3385 -23.3385 -23.3385 -23.3385 -22.6801 -22.6801 -22.6766 -22.6766 -21.2631 -21.2631 -21.2631 -21.2631 -21.2135 -21.2135 -21.2135 -21.2135 -20.6049 -20.6049 -20.6049 -20.6049 -20.5516 -20.5516 -20.5467 -20.5467 -4.1144 -4.1144 -4.1020 -4.1020 -3.7030 -3.7030 -3.6345 -3.6345 -3.4465 -3.4465 -3.3720 -3.3720 -2.8146 -2.8146 -2.7955 -2.7955 4.4930 4.4930 4.6066 4.6066 4.9908 4.9908 5.1898 5.1898 5.7368 5.7368 5.7862 5.7862 6.4097 6.4097 6.4294 6.4294 6.5296 6.5296 6.5680 6.5680 6.9862 6.9862 7.1000 7.1000 7.2444 7.2444 7.2595 7.2595 7.6042 7.6042 7.6703 7.6703 7.7096 7.7096 7.7406 7.7406 8.1229 8.1229 8.1748 8.1748 8.3221 8.3221 8.4070 8.4070 8.9307 8.9307 9.1113 9.1113 9.6783 9.6783 9.7526 9.7526 9.9366 9.9366 9.9476 9.9476 10.6958 10.6958 10.7264 10.7264 11.2143 11.2143 11.2940 11.2940 12.2274 12.2274 12.2767 12.2767 12.3673 12.3673 12.4182 12.4182 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9953 0.9953 0.4760 0.4760 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1250 0.3608-0.0000 ( 9755 PWs) bands (ev): -45.7799 -45.7799 -45.7798 -45.7798 -45.1242 -45.1242 -45.1242 -45.1242 -23.3687 -23.3687 -23.3687 -23.3687 -22.7117 -22.7117 -22.7031 -22.7031 -21.3263 -21.3263 -21.3263 -21.3263 -21.2192 -21.2192 -21.2192 -21.2192 -20.6613 -20.6613 -20.6508 -20.6508 -20.5679 -20.5679 -20.5665 -20.5665 -3.5689 -3.5689 -3.5547 -3.5547 -3.3630 -3.3630 -3.3276 -3.3276 -3.0321 -3.0321 -2.9980 -2.9980 -2.5983 -2.5983 -2.5872 -2.5872 4.7109 4.7109 4.8544 4.8544 5.0130 5.0130 5.1144 5.1144 5.1556 5.1556 5.4018 5.4018 5.4969 5.4969 5.7970 5.7970 6.1210 6.1210 6.1676 6.1676 6.3331 6.3331 6.3873 6.3873 6.5770 6.5770 6.6118 6.6118 7.0882 7.0882 7.2048 7.2048 7.2712 7.2712 7.3862 7.3862 7.7356 7.7356 7.7763 7.7763 8.1149 8.1149 8.2073 8.2073 8.5304 8.5304 8.7233 8.7233 9.4289 9.4289 9.5392 9.5392 9.7887 9.7887 9.8472 9.8472 10.7648 10.7648 10.8770 10.8770 11.6729 11.6729 11.7777 11.7777 12.0690 12.0690 12.2953 12.2953 12.4921 12.4921 12.5586 12.5586 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0601 0.0601 0.0009 0.0009 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1250 0.3608 0.0455 ( 9755 PWs) bands (ev): -45.7799 -45.7799 -45.7799 -45.7799 -45.1242 -45.1242 -45.1242 -45.1242 -23.3687 -23.3687 -23.3687 -23.3687 -22.7117 -22.7117 -22.7031 -22.7031 -21.3263 -21.3263 -21.3263 -21.3263 -21.2192 -21.2192 -21.2192 -21.2192 -20.6613 -20.6613 -20.6508 -20.6508 -20.5679 -20.5679 -20.5665 -20.5665 -3.5656 -3.5656 -3.5586 -3.5586 -3.3543 -3.3543 -3.3365 -3.3365 -3.0247 -3.0247 -3.0049 -3.0049 -2.5954 -2.5954 -2.5898 -2.5898 4.7344 4.7344 4.7985 4.7985 5.0746 5.0746 5.1115 5.1115 5.1772 5.1772 5.2879 5.2879 5.6081 5.6081 5.7372 5.7372 6.1316 6.1316 6.1808 6.1808 6.3353 6.3353 6.3763 6.3763 6.5834 6.5834 6.6054 6.6054 7.1023 7.1023 7.1623 7.1623 7.3166 7.3166 7.3686 7.3686 7.7451 7.7451 7.7655 7.7655 8.1243 8.1243 8.1915 8.1915 8.5723 8.5723 8.6839 8.6839 9.4413 9.4413 9.5351 9.5351 9.7997 9.7997 9.8316 9.8316 10.7926 10.7926 10.8489 10.8489 11.6946 11.6946 11.7449 11.7449 12.1272 12.1272 12.2409 12.2409 12.4897 12.4897 12.5041 12.5041 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0277 0.0277 0.0027 0.0027 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1250 0.5052-0.0000 ( 9781 PWs) bands (ev): -45.7739 -45.7739 -45.7738 -45.7738 -45.1183 -45.1183 -45.1182 -45.1182 -23.3908 -23.3908 -23.3908 -23.3908 -22.7348 -22.7348 -22.7226 -22.7226 -21.3724 -21.3724 -21.3723 -21.3723 -21.2199 -21.2199 -21.2199 -21.2199 -20.7084 -20.7084 -20.6900 -20.6900 -20.5719 -20.5719 -20.5704 -20.5704 -3.3028 -3.3028 -3.3016 -3.3016 -2.9482 -2.9482 -2.9411 -2.9411 -2.6496 -2.6496 -2.6236 -2.6236 -2.4297 -2.4297 -2.4212 -2.4212 4.0193 4.0193 4.0314 4.0314 4.6728 4.6728 4.7278 4.7278 4.9363 4.9363 5.0321 5.0321 5.2886 5.2886 5.5155 5.5155 6.0355 6.0355 6.0913 6.0913 6.1335 6.1335 6.2457 6.2457 6.3533 6.3533 6.3995 6.3995 6.9245 6.9245 7.0201 7.0201 7.1397 7.1397 7.2337 7.2337 7.3603 7.3603 7.4391 7.4391 7.9472 7.9472 8.0138 8.0138 8.1624 8.1624 8.4261 8.4261 9.4730 9.4730 9.7354 9.7354 9.7531 9.7531 9.8889 9.8889 11.3169 11.3169 11.3381 11.3381 11.9627 11.9627 11.9943 11.9943 12.2906 12.2906 12.3638 12.3638 12.7061 12.7061 12.8175 12.8175 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.7621 0.7621 0.4665 0.4665 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1250 0.5052 0.0455 ( 9793 PWs) bands (ev): -45.7739 -45.7739 -45.7739 -45.7739 -45.1183 -45.1183 -45.1183 -45.1183 -23.3908 -23.3908 -23.3908 -23.3908 -22.7348 -22.7348 -22.7226 -22.7226 -21.3724 -21.3724 -21.3724 -21.3724 -21.2199 -21.2199 -21.2199 -21.2199 -20.7084 -20.7084 -20.6900 -20.6900 -20.5719 -20.5719 -20.5704 -20.5704 -3.3025 -3.3025 -3.3019 -3.3019 -2.9465 -2.9465 -2.9428 -2.9428 -2.6481 -2.6481 -2.6252 -2.6252 -2.4275 -2.4275 -2.4232 -2.4232 4.0223 4.0223 4.0284 4.0284 4.6830 4.6830 4.7132 4.7132 4.9574 4.9574 5.0034 5.0034 5.3404 5.3404 5.4639 5.4639 6.0531 6.0531 6.0819 6.0819 6.1608 6.1608 6.2167 6.2167 6.3677 6.3677 6.3904 6.3904 6.9560 6.9560 7.0095 7.0095 7.1291 7.1291 7.2088 7.2088 7.3793 7.3793 7.4174 7.4174 7.9667 7.9667 8.0107 8.0107 8.2238 8.2238 8.3568 8.3568 9.5218 9.5218 9.6457 9.6457 9.8085 9.8085 9.8831 9.8831 11.3223 11.3223 11.3330 11.3330 11.9693 11.9693 11.9851 11.9851 12.3073 12.3073 12.3489 12.3489 12.7111 12.7111 12.7928 12.7928 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.0147 0.0147 0.0001 0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500 0.4330-0.0000 ( 9791 PWs) bands (ev): -45.7739 -45.7739 -45.7739 -45.7739 -45.1183 -45.1183 -45.1183 -45.1183 -23.3897 -23.3897 -23.3897 -23.3897 -22.7363 -22.7363 -22.7190 -22.7190 -21.3628 -21.3628 -21.3628 -21.3628 -21.2315 -21.2315 -21.2315 -21.2315 -20.7017 -20.7017 -20.6720 -20.6720 -20.5883 -20.5883 -20.5824 -20.5824 -3.1656 -3.1656 -3.1624 -3.1624 -3.1027 -3.1027 -3.0981 -3.0981 -2.6611 -2.6611 -2.6300 -2.6300 -2.4220 -2.4220 -2.4202 -2.4202 4.5546 4.5546 4.5737 4.5737 4.8366 4.8366 4.9430 4.9430 5.1047 5.1047 5.2071 5.2071 5.3426 5.3426 5.4538 5.4538 5.9227 5.9227 6.1062 6.1062 6.2052 6.2052 6.2404 6.2404 6.3101 6.3101 6.3502 6.3502 6.3714 6.3714 6.6038 6.6038 6.9235 6.9235 6.9521 6.9521 7.0997 7.0997 7.2029 7.2029 7.2827 7.2827 7.5051 7.5051 8.2245 8.2245 8.3007 8.3007 9.7288 9.7288 9.8506 9.8506 10.4208 10.4208 10.4638 10.4638 10.6584 10.6584 10.7739 10.7739 11.9496 11.9496 11.9568 11.9568 12.0535 12.0535 12.2811 12.2811 12.5926 12.5926 12.6244 12.6244 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.8387 0.8387 0.0007 0.0007 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500 0.4330 0.0455 ( 9792 PWs) bands (ev): -45.7739 -45.7739 -45.7739 -45.7739 -45.1184 -45.1184 -45.1183 -45.1183 -23.3897 -23.3897 -23.3897 -23.3897 -22.7363 -22.7363 -22.7190 -22.7190 -21.3628 -21.3628 -21.3628 -21.3628 -21.2315 -21.2315 -21.2315 -21.2315 -20.7017 -20.7017 -20.6720 -20.6720 -20.5883 -20.5883 -20.5824 -20.5824 -3.1648 -3.1648 -3.1632 -3.1632 -3.1017 -3.1017 -3.0990 -3.0990 -2.6611 -2.6611 -2.6300 -2.6300 -2.4218 -2.4218 -2.4204 -2.4204 4.5587 4.5587 4.5683 4.5683 4.8583 4.8583 4.9091 4.9091 5.1360 5.1360 5.1891 5.1891 5.3427 5.3427 5.4524 5.4524 5.9590 5.9590 6.0460 6.0460 6.2208 6.2208 6.2380 6.2380 6.2951 6.2951 6.3203 6.3203 6.4661 6.4661 6.5643 6.5643 6.9437 6.9437 6.9717 6.9717 7.0825 7.0825 7.1139 7.1139 7.3830 7.3830 7.4732 7.4732 8.2326 8.2326 8.2920 8.2920 9.7300 9.7300 9.8486 9.8486 10.4324 10.4324 10.4539 10.4539 10.6852 10.6852 10.7429 10.7429 11.9526 11.9526 11.9563 11.9563 12.1027 12.1027 12.2143 12.2143 12.6034 12.6034 12.6239 12.6239 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.8269 0.8269 0.0008 0.0008 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500 0.5774-0.0000 ( 9837 PWs) bands (ev): -45.7715 -45.7715 -45.7715 -45.7715 -45.1160 -45.1160 -45.1160 -45.1160 -23.3983 -23.3983 -23.3983 -23.3983 -22.7464 -22.7464 -22.7255 -22.7255 -21.3775 -21.3775 -21.3775 -21.3775 -21.2370 -21.2370 -21.2370 -21.2370 -20.7191 -20.7191 -20.6794 -20.6794 -20.5989 -20.5989 -20.5879 -20.5879 -3.0742 -3.0742 -3.0741 -3.0741 -2.9013 -2.9013 -2.9011 -2.9011 -2.4971 -2.4971 -2.4561 -2.4561 -2.3458 -2.3458 -2.3443 -2.3443 4.4255 4.4255 4.4427 4.4427 4.9117 4.9117 4.9342 4.9342 5.0518 5.0518 5.1400 5.1400 5.1719 5.1719 5.1983 5.1983 5.6416 5.6416 5.6908 5.6908 6.1242 6.1242 6.1755 6.1755 6.3120 6.3120 6.3810 6.3810 6.3946 6.3946 6.4496 6.4496 6.6611 6.6611 6.7951 6.7951 6.8833 6.8833 7.0669 7.0669 7.1306 7.1306 7.2855 7.2855 7.9293 7.9293 7.9865 7.9865 10.0320 10.0320 10.1745 10.1745 10.4873 10.4873 10.5147 10.5147 11.2495 11.2495 11.2922 11.2922 11.4742 11.4742 11.4911 11.4911 11.9233 11.9233 11.9348 11.9348 12.7545 12.7545 12.9303 12.9303 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500 0.5774 0.0455 ( 9816 PWs) bands (ev): -45.7715 -45.7715 -45.7714 -45.7714 -45.1159 -45.1159 -45.1159 -45.1159 -23.3983 -23.3983 -23.3983 -23.3983 -22.7464 -22.7464 -22.7255 -22.7255 -21.3775 -21.3775 -21.3775 -21.3775 -21.2370 -21.2370 -21.2370 -21.2370 -20.7191 -20.7191 -20.6794 -20.6794 -20.5988 -20.5988 -20.5879 -20.5879 -3.0742 -3.0742 -3.0741 -3.0741 -2.9013 -2.9013 -2.9011 -2.9011 -2.4971 -2.4971 -2.4561 -2.4561 -2.3457 -2.3457 -2.3443 -2.3443 4.4296 4.4296 4.4383 4.4383 4.9175 4.9175 4.9288 4.9288 5.0526 5.0526 5.1416 5.1416 5.1689 5.1689 5.1981 5.1981 5.6531 5.6531 5.6783 5.6783 6.1321 6.1321 6.1654 6.1654 6.3386 6.3386 6.3751 6.3751 6.3933 6.3933 6.4248 6.4248 6.6921 6.6921 6.7541 6.7541 6.9228 6.9228 7.0201 7.0201 7.1671 7.1671 7.2748 7.2748 7.9437 7.9437 7.9727 7.9727 10.0376 10.0376 10.1690 10.1690 10.4933 10.4933 10.5074 10.5074 11.2597 11.2597 11.2825 11.2825 11.4752 11.4752 11.4924 11.4924 11.9257 11.9257 11.9314 11.9314 12.7752 12.7752 12.8619 12.8619 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 the Fermi energy is 9.7513 ev ! total energy = -639.54119054 Ry Harris-Foulkes estimate = -639.54119055 Ry estimated scf accuracy < 9.6E-09 Ry The total energy is the sum of the following terms: one-electron contribution = -245.72026408 Ry hartree contribution = 162.34802431 Ry xc contribution = -126.15216740 Ry ewald contribution = -430.01617755 Ry smearing contrib. (-TS) = -0.00060582 Ry convergence has been achieved in 15 iterations Writing output data file NbSe2.save init_run : 3.67s CPU 3.86s WALL ( 1 calls) electrons : 130.70s CPU 132.54s WALL ( 1 calls) Called by init_run: wfcinit : 3.32s CPU 3.39s WALL ( 1 calls) potinit : 0.03s CPU 0.03s WALL ( 1 calls) Called by electrons: c_bands : 113.47s CPU 115.02s WALL ( 15 calls) sum_band : 16.08s CPU 16.32s WALL ( 15 calls) v_of_rho : 0.08s CPU 0.08s WALL ( 16 calls) v_h : 0.00s CPU 0.01s WALL ( 16 calls) v_xc : 0.07s CPU 0.07s WALL ( 16 calls) newd : 1.00s CPU 1.00s WALL ( 16 calls) mix_rho : 0.07s CPU 0.07s WALL ( 15 calls) Called by c_bands: init_us_2 : 0.19s CPU 0.22s WALL ( 620 calls) cegterg : 111.07s CPU 112.48s WALL ( 300 calls) Called by sum_band: sum_band:bec : 1.83s CPU 1.81s WALL ( 300 calls) addusdens : 0.43s CPU 0.44s WALL ( 15 calls) Called by *egterg: h_psi : 66.48s CPU 67.85s WALL ( 1231 calls) s_psi : 5.03s CPU 4.97s WALL ( 1231 calls) g_psi : 0.10s CPU 0.09s WALL ( 911 calls) cdiaghg : 30.44s CPU 30.51s WALL ( 1211 calls) cegterg:over : 4.71s CPU 4.74s WALL ( 911 calls) cegterg:upda : 3.12s CPU 2.98s WALL ( 911 calls) cegterg:last : 1.30s CPU 1.34s WALL ( 300 calls) cdiaghg:chol : 1.41s CPU 1.42s WALL ( 1211 calls) cdiaghg:inve : 1.04s CPU 1.02s WALL ( 1211 calls) cdiaghg:para : 2.12s CPU 2.14s WALL ( 2422 calls) Called by h_psi: h_psi:vloc : 56.56s CPU 57.94s WALL ( 1231 calls) h_psi:vnl : 9.78s CPU 9.74s WALL ( 1231 calls) add_vuspsi : 4.76s CPU 4.74s WALL ( 1231 calls) General routines calbec : 6.95s CPU 6.97s WALL ( 1531 calls) fft : 0.19s CPU 0.19s WALL ( 480 calls) ffts : 0.02s CPU 0.03s WALL ( 124 calls) fftw : 65.39s CPU 67.02s WALL ( 431584 calls) interpolate : 0.07s CPU 0.08s WALL ( 124 calls) Parallel routines fft_scatter : 43.40s CPU 45.00s WALL ( 432188 calls) PWSCF : 2m20.69s CPU 2m24.48s WALL This run was terminated on: 8:16:19 1Feb2017 =------------------------------------------------------------------------------= JOB DONE. =------------------------------------------------------------------------------=