Program PWSCF v.5.3.0 (svn rev. 11974) starts on 31Jan2017 at 4:14:52 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 file B.rel-pbe-n-rrkjus_psl.1.0.0.UPF: wavefunction(s) 2S 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 64 37 10 2432 1099 158 Max 65 38 11 2436 1114 163 Sum 4615 2713 745 175239 79591 11567 bravais-lattice index = 14 lattice parameter (alat) = 14.3392 a.u. unit-cell volume = 1771.3226 (a.u.)^3 number of atoms/cell = 18 number of atomic types = 3 number of electrons = 160.00 number of Kohn-Sham states= 192 kinetic-energy cutoff = 48.0000 Ry charge density cutoff = 325.0000 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)= 14.339241 celldm(2)= 1.000000 celldm(3)= 0.693727 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 0.693727 ) 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 1.441489 ) 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 B read from file: /users/gautes/Pseudo/B.rel-pbe-n-rrkjus_psl.1.0.0.UPF MD5 check sum: e6935728e521ae6844adca162131706c Pseudo is Ultrasoft + core correction, Zval = 3.0 Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9656 Using radial grid of 1059 points, 6 beta functions with: l(1) = 0 l(2) = 0 l(3) = 1 l(4) = 1 l(5) = 1 l(6) = 1 Q(r) pseudized with 0 coefficients PseudoPot. # 3 for Si read from file: /users/gautes/Pseudo/Si.rel-pbe-n-rrkjus_psl.1.0.0.UPF MD5 check sum: b835890840a210e39275f4497a2439d5 Pseudo is Ultrasoft + core correction, Zval = 4.0 Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9656 Using radial grid of 1141 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 atomic species valence mass pseudopotential Nb 13.00 92.90640 Nb( 1.00) B 3.00 10.81100 B( 1.00) Si 4.00 28.08550 Si( 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 ) ( 0.3468635 ) isym = 3 180 deg rotation - cart. axis [0,1,0] cryst. s( 3) = ( -1 0 0 ) ( 1 1 0 ) ( 0 0 -1 ) cart. s( 3) = ( -1.0000000 0.0000000 -0.0000000 ) ( 0.0000000 1.0000000 -0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) isym = 4 180 deg rotation - cart. axis [1,0,0] cryst. s( 4) = ( 1 0 0 ) f =( 0.0000000 ) ( -1 -1 0 ) ( 0.0000000 ) ( 0 0 -1 ) ( 0.5000000 ) cart. s( 4) = ( 1.0000000 -0.0000000 -0.0000000 ) f =( 0.0000000 ) ( 0.0000000 -1.0000000 -0.0000000 ) ( 0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) ( 0.3468635 ) 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 ) ( 0.3468635 ) 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 ) ( 0.3468635 ) 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 ) ( -1 0 0 ) ( 0 0 -1 ) cart. s( 9) = ( 0.5000000 -0.8660254 0.0000000 ) ( -0.8660254 -0.5000000 -0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) isym = 10 180 deg rotation - cryst. axis [2,1,0] cryst. s(10) = ( 1 1 0 ) ( 0 -1 0 ) ( 0 0 -1 ) cart. s(10) = ( 0.5000000 0.8660254 -0.0000000 ) ( 0.8660254 -0.5000000 -0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) isym = 11 180 deg rotation - cryst. axis [0,1,0] cryst. s(11) = ( -1 -1 0 ) f =( 0.0000000 ) ( 0 1 0 ) ( 0.0000000 ) ( 0 0 -1 ) ( 0.5000000 ) cart. s(11) = ( -0.5000000 -0.8660254 0.0000000 ) f =( 0.0000000 ) ( -0.8660254 0.5000000 -0.0000000 ) ( 0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) ( 0.3468635 ) isym = 12 180 deg rotation - cryst. axis [1,1,0] cryst. s(12) = ( 0 1 0 ) f =( 0.0000000 ) ( 1 0 0 ) ( 0.0000000 ) ( 0 0 -1 ) ( 0.5000000 ) cart. s(12) = ( -0.5000000 0.8660254 -0.0000000 ) f =( 0.0000000 ) ( 0.8660254 0.5000000 -0.0000000 ) ( 0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) ( 0.3468635 ) 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 ) ( 0.3468635 ) isym = 15 inv. 180 deg rotation - cart. axis [0,1,0] cryst. s(15) = ( 1 0 0 ) ( -1 -1 0 ) ( 0 0 1 ) cart. s(15) = ( 1.0000000 -0.0000000 0.0000000 ) ( 0.0000000 -1.0000000 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) isym = 16 inv. 180 deg rotation - cart. axis [1,0,0] cryst. s(16) = ( -1 0 0 ) f =( 0.0000000 ) ( 1 1 0 ) ( 0.0000000 ) ( 0 0 1 ) ( 0.5000000 ) cart. s(16) = ( -1.0000000 0.0000000 0.0000000 ) f =( 0.0000000 ) ( 0.0000000 1.0000000 0.0000000 ) ( 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) ( 0.3468635 ) 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 ) ( 0.3468635 ) 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 ) ( 0.3468635 ) 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 ) ( 1 0 0 ) ( 0 0 1 ) cart. s(21) = ( -0.5000000 0.8660254 0.0000000 ) ( 0.8660254 0.5000000 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) isym = 22 inv. 180 deg rotation - cryst. axis [2,1,0] cryst. s(22) = ( -1 -1 0 ) ( 0 1 0 ) ( 0 0 1 ) cart. s(22) = ( -0.5000000 -0.8660254 0.0000000 ) ( -0.8660254 0.5000000 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) isym = 23 inv. 180 deg rotation - cryst. axis [0,1,0] cryst. s(23) = ( 1 1 0 ) f =( 0.0000000 ) ( 0 -1 0 ) ( 0.0000000 ) ( 0 0 1 ) ( 0.5000000 ) cart. s(23) = ( 0.5000000 0.8660254 -0.0000000 ) f =( 0.0000000 ) ( 0.8660254 -0.5000000 0.0000000 ) ( 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) ( 0.3468635 ) isym = 24 inv. 180 deg rotation - cryst. axis [1,1,0] cryst. s(24) = ( 0 -1 0 ) f =( 0.0000000 ) ( -1 0 0 ) ( 0.0000000 ) ( 0 0 1 ) ( 0.5000000 ) cart. s(24) = ( 0.5000000 -0.8660254 0.0000000 ) f =( 0.0000000 ) ( -0.8660254 -0.5000000 0.0000000 ) ( 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) ( 0.3468635 ) 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= 12 Fermi-Dirac smearing, width (Ry)= 0.0010 cart. coord. in units 2pi/alat k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0125000 k( 2) = ( 0.0000000 0.0000000 0.2882979), wk = 0.0250000 k( 3) = ( 0.0000000 0.0000000 0.5765957), wk = 0.0250000 k( 4) = ( 0.0000000 0.2886751 -0.0000000), wk = 0.0750000 k( 5) = ( 0.0000000 0.2886751 0.2882979), wk = 0.1500000 k( 6) = ( 0.0000000 0.2886751 0.5765957), wk = 0.1500000 k( 7) = ( 0.0000000 -0.5773503 0.0000000), wk = 0.0375000 k( 8) = ( 0.0000000 -0.5773503 0.2882979), wk = 0.0750000 k( 9) = ( 0.0000000 -0.5773503 0.5765957), wk = 0.0750000 k( 10) = ( 0.2500000 0.4330127 -0.0000000), wk = 0.0750000 k( 11) = ( 0.2500000 0.4330127 0.2882979), wk = 0.1500000 k( 12) = ( 0.2500000 0.4330127 0.5765957), wk = 0.1500000 cryst. coord. k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0125000 k( 2) = ( 0.0000000 0.0000000 0.2000000), wk = 0.0250000 k( 3) = ( 0.0000000 0.0000000 0.4000000), wk = 0.0250000 k( 4) = ( 0.0000000 0.2500000 0.0000000), wk = 0.0750000 k( 5) = ( 0.0000000 0.2500000 0.2000000), wk = 0.1500000 k( 6) = ( 0.0000000 0.2500000 0.4000000), wk = 0.1500000 k( 7) = ( 0.0000000 -0.5000000 -0.0000000), wk = 0.0375000 k( 8) = ( 0.0000000 -0.5000000 0.2000000), wk = 0.0750000 k( 9) = ( 0.0000000 -0.5000000 0.4000000), wk = 0.0750000 k( 10) = ( 0.2500000 0.2500000 0.0000000), wk = 0.0750000 k( 11) = ( 0.2500000 0.2500000 0.2000000), wk = 0.1500000 k( 12) = ( 0.2500000 0.2500000 0.4000000), wk = 0.1500000 Dense grid: 175239 G-vectors FFT dimensions: ( 90, 90, 60) Smooth grid: 79591 G-vectors FFT dimensions: ( 64, 64, 45) Largest allocated arrays est. size (Mb) dimensions Kohn-Sham Wavefunctions 0.83 Mb ( 284, 192) NL pseudopotentials 1.24 Mb ( 142, 572) Each V/rho on FFT grid 0.12 Mb ( 8100) Each G-vector array 0.02 Mb ( 2436) G-vector shells 0.01 Mb ( 1211) Largest temporary arrays est. size (Mb) dimensions Auxiliary wavefunctions 3.33 Mb ( 284, 768) Each subspace H/S matrix 0.25 Mb ( 128, 128) Each matrix 3.35 Mb ( 572, 2, 192) Arrays for rho mixing 0.99 Mb ( 8100, 8) Initial potential from superposition of free atoms starting charge 159.98287, renormalised to 160.00000 Starting wfc are 324 randomized atomic wfcs total cpu time spent up to now is 11.0 secs per-process dynamical memory: 74.7 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 Threshold (ethr) on eigenvalues was too large: Diagonalizing with lowered threshold Davidson diagonalization with overlap ethr = 4.93E-04, avg # of iterations = 1.9 total cpu time spent up to now is 33.8 secs total energy = -1262.11597329 Ry Harris-Foulkes estimate = -1262.69580489 Ry estimated scf accuracy < 0.80826225 Ry iteration # 2 ecut= 48.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 5.05E-04, avg # of iterations = 5.1 total cpu time spent up to now is 56.4 secs total energy = -1261.62475084 Ry Harris-Foulkes estimate = -1263.12151723 Ry estimated scf accuracy < 4.79248135 Ry iteration # 3 ecut= 48.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 5.05E-04, avg # of iterations = 5.8 total cpu time spent up to now is 78.4 secs total energy = -1262.24664184 Ry Harris-Foulkes estimate = -1262.69710057 Ry estimated scf accuracy < 2.08703097 Ry iteration # 4 ecut= 48.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 5.05E-04, avg # of iterations = 3.9 total cpu time spent up to now is 93.8 secs total energy = -1262.46696478 Ry Harris-Foulkes estimate = -1262.49890701 Ry estimated scf accuracy < 0.09528154 Ry iteration # 5 ecut= 48.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 5.96E-05, avg # of iterations = 5.1 total cpu time spent up to now is 110.6 secs total energy = -1262.48219133 Ry Harris-Foulkes estimate = -1262.48499863 Ry estimated scf accuracy < 0.00630329 Ry iteration # 6 ecut= 48.00 Ry beta=0.70 Davidson diagonalization with overlap c_bands: 1 eigenvalues not converged ethr = 3.94E-06, avg # of iterations = 6.5 total cpu time spent up to now is 131.2 secs total energy = -1262.48360365 Ry Harris-Foulkes estimate = -1262.48365947 Ry estimated scf accuracy < 0.00018804 Ry iteration # 7 ecut= 48.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.18E-07, avg # of iterations = 3.4 total cpu time spent up to now is 146.3 secs total energy = -1262.48364209 Ry Harris-Foulkes estimate = -1262.48365014 Ry estimated scf accuracy < 0.00002788 Ry iteration # 8 ecut= 48.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.74E-08, avg # of iterations = 2.9 total cpu time spent up to now is 159.8 secs total energy = -1262.48364586 Ry Harris-Foulkes estimate = -1262.48364610 Ry estimated scf accuracy < 0.00000067 Ry iteration # 9 ecut= 48.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 4.17E-10, avg # of iterations = 5.0 total cpu time spent up to now is 179.9 secs total energy = -1262.48364625 Ry Harris-Foulkes estimate = -1262.48364632 Ry estimated scf accuracy < 0.00000027 Ry iteration # 10 ecut= 48.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.71E-10, avg # of iterations = 2.0 total cpu time spent up to now is 192.2 secs total energy = -1262.48364627 Ry Harris-Foulkes estimate = -1262.48364627 Ry estimated scf accuracy < 0.00000001 Ry iteration # 11 ecut= 48.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 8.72E-12, avg # of iterations = 4.0 total cpu time spent up to now is 209.4 secs End of self-consistent calculation k = 0.0000 0.0000 0.0000 ( 9957 PWs) bands (ev): -38.0651 -38.0651 -38.0302 -38.0302 -38.0302 -38.0302 -38.0130 -38.0130 -38.0130 -38.0130 -38.0103 -38.0103 -37.9165 -37.9165 -37.8973 -37.8973 -37.6566 -37.6566 -37.6559 -37.6559 -15.7645 -15.7645 -15.7584 -15.7584 -15.6736 -15.6736 -15.6688 -15.6688 -15.6627 -15.6627 -15.6362 -15.6362 -15.6214 -15.6214 -15.6166 -15.6166 -15.3438 -15.3438 -15.2424 -15.2424 -13.8423 -13.8423 -13.8273 -13.8273 -13.6964 -13.6964 -13.6685 -13.6685 -13.6629 -13.6629 -13.6075 -13.6075 -13.5961 -13.5961 -13.5698 -13.5698 -13.5331 -13.5331 -13.5317 -13.5317 -13.5244 -13.5244 -13.5142 -13.5142 -13.4522 -13.4522 -13.4293 -13.4293 -13.3426 -13.3426 -13.2522 -13.2522 -13.1757 -13.1757 -13.1491 -13.1491 -12.6436 -12.6436 -12.6409 -12.6409 5.9303 5.9303 8.0717 8.0717 8.0743 8.0743 8.5267 8.5267 8.5451 8.5451 8.9812 8.9812 9.1932 9.1932 10.7713 10.7713 11.3631 11.3631 11.6882 11.6882 11.6972 11.6972 11.9252 11.9252 12.2530 12.2530 12.2810 12.2810 12.8881 12.8881 12.9853 12.9853 12.9921 12.9921 13.0060 13.0060 13.0282 13.0282 13.0368 13.0368 13.5957 13.5957 13.6160 13.6160 13.8375 13.8375 13.8505 13.8505 13.8619 13.8619 13.9975 13.9975 14.3249 14.3249 14.3708 14.3708 14.5218 14.5218 14.5267 14.5267 14.7578 14.7578 14.7803 14.7803 14.7876 14.7876 15.3710 15.3710 15.7196 15.7196 15.7518 15.7518 15.7894 15.7894 16.3450 16.3450 16.8165 16.8165 16.9291 16.9291 17.3155 17.3155 17.9112 17.9112 17.9149 17.9149 18.0855 18.0855 18.1730 18.1730 18.2701 18.2701 18.3164 18.3164 18.3385 18.3385 18.4609 18.4609 18.8150 18.8150 18.8373 18.8373 19.1805 19.1805 19.2439 19.2439 19.3629 19.3629 19.6279 19.6279 19.6642 19.6642 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 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9970 0.9970 0.0783 0.0783 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.0000 0.2883 ( 9946 PWs) bands (ev): -38.0581 -38.0581 -38.0285 -38.0285 -38.0285 -38.0285 -38.0146 -38.0146 -38.0145 -38.0145 -38.0145 -38.0145 -37.8927 -37.8927 -37.8766 -37.8766 -37.6815 -37.6815 -37.6809 -37.6809 -15.7101 -15.7101 -15.6914 -15.6914 -15.6672 -15.6672 -15.6653 -15.6653 -15.6407 -15.6407 -15.6284 -15.6284 -15.6283 -15.6283 -15.6188 -15.6188 -15.3538 -15.3538 -15.2617 -15.2617 -13.8060 -13.8060 -13.7842 -13.7842 -13.6935 -13.6935 -13.6596 -13.6596 -13.6318 -13.6318 -13.6005 -13.6005 -13.5960 -13.5960 -13.5699 -13.5699 -13.5403 -13.5403 -13.5328 -13.5328 -13.5206 -13.5206 -13.4932 -13.4932 -13.4520 -13.4520 -13.4388 -13.4388 -13.3315 -13.3315 -13.2528 -13.2528 -13.1920 -13.1920 -13.1705 -13.1705 -12.7960 -12.7960 -12.7895 -12.7895 6.1737 6.1737 8.2000 8.2000 8.2035 8.2035 8.6308 8.6308 8.6330 8.6330 8.6492 8.6492 9.2674 9.2674 10.4003 10.4003 11.4319 11.4319 11.4574 11.4574 11.6528 11.6528 12.1131 12.1131 12.2508 12.2508 12.2918 12.2918 12.9316 12.9316 12.9378 12.9378 13.0861 13.0861 13.1042 13.1042 13.2675 13.2675 13.4024 13.4024 13.6225 13.6225 13.6233 13.6233 13.6247 13.6247 13.6308 13.6308 13.6445 13.6445 14.2539 14.2539 14.4003 14.4003 14.4406 14.4406 14.6882 14.6882 14.6914 14.6914 14.8546 14.8546 14.8671 14.8671 15.0739 15.0739 15.5104 15.5104 15.5746 15.5746 15.7100 15.7100 15.7818 15.7818 15.8501 15.8501 16.7947 16.7947 16.9136 16.9136 17.5870 17.5870 17.5879 17.5879 17.7824 17.7824 17.9560 17.9560 17.9783 17.9783 18.0429 18.0429 18.3377 18.3377 18.3572 18.3572 18.5041 18.5041 18.8245 18.8245 18.8310 18.8310 18.9194 18.9194 18.9737 18.9737 19.3078 19.3078 19.3444 19.3444 19.5489 19.5489 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 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9994 0.9994 0.2103 0.2103 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.0000 0.5766 ( 9940 PWs) bands (ev): -38.0426 -38.0426 -38.0263 -38.0263 -38.0241 -38.0241 -38.0241 -38.0241 -38.0187 -38.0187 -38.0187 -38.0187 -37.8283 -37.8283 -37.8195 -37.8195 -37.7478 -37.7478 -37.7443 -37.7443 -15.6700 -15.6700 -15.6615 -15.6615 -15.6542 -15.6542 -15.6512 -15.6512 -15.6454 -15.6454 -15.6390 -15.6390 -15.5252 -15.5252 -15.4760 -15.4760 -15.4033 -15.4033 -15.3333 -15.3333 -13.7067 -13.7067 -13.6792 -13.6792 -13.6787 -13.6787 -13.6628 -13.6628 -13.6350 -13.6350 -13.5989 -13.5989 -13.5571 -13.5571 -13.5410 -13.5410 -13.5249 -13.5249 -13.5194 -13.5194 -13.4844 -13.4844 -13.4708 -13.4708 -13.4586 -13.4586 -13.3856 -13.3856 -13.2957 -13.2957 -13.2550 -13.2550 -13.2267 -13.2267 -13.2151 -13.2151 -13.1483 -13.1483 -13.1245 -13.1245 6.8467 6.8467 7.7752 7.7752 8.5117 8.5117 8.5140 8.5140 8.7337 8.7337 8.7407 8.7407 9.4856 9.4856 9.8610 9.8610 11.2897 11.2897 11.3231 11.3231 11.7910 11.7910 11.8307 11.8307 12.3315 12.3315 12.7784 12.7784 12.9042 12.9042 12.9077 12.9077 13.0516 13.0516 13.0603 13.0603 13.0695 13.0695 13.6567 13.6567 13.6633 13.6633 13.6726 13.6726 13.7347 13.7347 13.7350 13.7350 13.9269 13.9269 13.9981 13.9981 14.4764 14.4764 14.5166 14.5166 14.7112 14.7112 14.7424 14.7424 15.1641 15.1641 15.1917 15.1917 15.4737 15.4737 15.5264 15.5264 15.5826 15.5826 15.6791 15.6791 15.8008 15.8008 16.0164 16.0164 17.0908 17.0908 17.1729 17.1729 17.7381 17.7381 17.7473 17.7473 17.7493 17.7493 17.8098 17.8098 17.8293 17.8293 17.9983 17.9983 18.1004 18.1004 18.1177 18.1177 18.3688 18.3688 18.3809 18.3809 18.3942 18.3942 18.4422 18.4422 18.4584 18.4584 18.7442 18.7442 18.7613 18.7613 18.7754 18.7754 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 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 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 ( 9905 PWs) bands (ev): -38.0597 -38.0597 -38.0343 -38.0343 -38.0301 -38.0301 -38.0160 -38.0160 -38.0126 -38.0126 -38.0102 -38.0102 -37.9131 -37.9131 -37.8989 -37.8989 -37.6560 -37.6560 -37.6557 -37.6557 -15.7651 -15.7651 -15.7598 -15.7598 -15.6772 -15.6772 -15.6734 -15.6734 -15.6684 -15.6684 -15.6457 -15.6457 -15.6212 -15.6212 -15.5897 -15.5897 -15.3317 -15.3317 -15.2560 -15.2560 -13.8412 -13.8412 -13.8299 -13.8299 -13.7267 -13.7267 -13.6938 -13.6938 -13.6252 -13.6252 -13.6075 -13.6075 -13.5773 -13.5773 -13.5598 -13.5598 -13.5427 -13.5427 -13.5288 -13.5288 -13.5066 -13.5066 -13.5019 -13.5019 -13.4582 -13.4582 -13.4362 -13.4362 -13.3317 -13.3317 -13.2749 -13.2749 -13.1758 -13.1758 -13.1563 -13.1563 -12.6440 -12.6440 -12.6416 -12.6416 6.1850 6.1850 7.7259 7.7259 7.9347 7.9347 8.2864 8.2864 8.5666 8.5666 9.1000 9.1000 9.2670 9.2670 10.8012 10.8012 11.3023 11.3023 11.6992 11.6992 11.9241 11.9241 11.9474 11.9474 12.3986 12.3986 12.5734 12.5734 12.5816 12.5816 12.6154 12.6154 12.6374 12.6374 12.9999 12.9999 13.3114 13.3114 13.5879 13.5879 13.6370 13.6370 13.8525 13.8525 13.8777 13.8777 13.9208 13.9208 14.1744 14.1744 14.2715 14.2715 14.3108 14.3108 14.3602 14.3602 14.4237 14.4237 14.5481 14.5481 14.7331 14.7331 14.9327 14.9327 14.9393 14.9393 14.9501 14.9501 15.1183 15.1183 15.4757 15.4757 15.9141 15.9141 16.6219 16.6219 16.7403 16.7403 16.7588 16.7588 17.3072 17.3072 17.6671 17.6671 17.7482 17.7482 17.7988 17.7988 17.8115 17.8115 18.0471 18.0471 18.1906 18.1906 18.3985 18.3985 18.7155 18.7155 18.8495 18.8495 18.8671 18.8671 19.1290 19.1290 19.1546 19.1546 19.1850 19.1850 19.6301 19.6301 19.7714 19.7714 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 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.2887 0.2883 ( 9946 PWs) bands (ev): -38.0537 -38.0537 -38.0320 -38.0320 -38.0287 -38.0287 -38.0168 -38.0168 -38.0147 -38.0147 -38.0141 -38.0141 -37.8898 -37.8898 -37.8782 -37.8782 -37.6814 -37.6814 -37.6810 -37.6810 -15.7091 -15.7091 -15.6976 -15.6976 -15.6733 -15.6733 -15.6624 -15.6624 -15.6488 -15.6488 -15.6338 -15.6338 -15.6254 -15.6254 -15.5978 -15.5978 -15.3431 -15.3431 -15.2744 -15.2744 -13.8031 -13.8031 -13.7863 -13.7863 -13.7131 -13.7131 -13.6707 -13.6707 -13.6149 -13.6149 -13.6017 -13.6017 -13.5809 -13.5809 -13.5686 -13.5686 -13.5452 -13.5452 -13.5277 -13.5277 -13.5117 -13.5117 -13.4897 -13.4897 -13.4534 -13.4534 -13.4458 -13.4458 -13.3183 -13.3183 -13.2696 -13.2696 -13.1919 -13.1919 -13.1739 -13.1739 -12.7955 -12.7955 -12.7903 -12.7903 6.4199 6.4199 7.8896 7.8896 8.0529 8.0529 8.4196 8.4196 8.6088 8.6088 8.8517 8.8517 9.2507 9.2507 10.3161 10.3161 11.4574 11.4574 11.4755 11.4755 11.8226 11.8226 11.9399 11.9399 12.5213 12.5213 12.6382 12.6382 12.7203 12.7203 12.7673 12.7673 13.0904 13.0904 13.1128 13.1128 13.3664 13.3664 13.3825 13.3825 13.6033 13.6033 13.6818 13.6818 13.7231 13.7231 13.9382 13.9382 14.1309 14.1309 14.2593 14.2593 14.3658 14.3658 14.3926 14.3926 14.6398 14.6398 14.6843 14.6843 14.9174 14.9174 14.9789 14.9789 15.1172 15.1172 15.1394 15.1394 15.4187 15.4187 15.6009 15.6009 15.7409 15.7409 16.0495 16.0495 16.6083 16.6083 16.9201 16.9201 17.1687 17.1687 17.5352 17.5352 17.5827 17.5827 17.6630 17.6630 17.7139 17.7139 18.0528 18.0528 18.0764 18.0764 18.3710 18.3710 18.5658 18.5658 18.5998 18.5998 18.8928 18.8928 18.9231 18.9231 19.0519 19.0519 19.0846 19.0846 19.2870 19.2870 19.4985 19.4985 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 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.1417 0.1417 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.2887 0.5766 ( 9962 PWs) bands (ev): -38.0397 -38.0397 -38.0262 -38.0262 -38.0253 -38.0253 -38.0245 -38.0245 -38.0199 -38.0199 -38.0197 -38.0197 -37.8271 -37.8271 -37.8205 -37.8205 -37.7474 -37.7474 -37.7449 -37.7449 -15.6737 -15.6737 -15.6638 -15.6638 -15.6593 -15.6593 -15.6529 -15.6529 -15.6440 -15.6440 -15.6227 -15.6227 -15.5198 -15.5198 -15.4834 -15.4834 -15.3957 -15.3957 -15.3434 -15.3434 -13.7074 -13.7074 -13.6947 -13.6947 -13.6584 -13.6584 -13.6529 -13.6529 -13.6169 -13.6169 -13.5970 -13.5970 -13.5809 -13.5809 -13.5424 -13.5424 -13.5356 -13.5356 -13.5229 -13.5229 -13.4992 -13.4992 -13.4846 -13.4846 -13.4428 -13.4428 -13.3862 -13.3862 -13.2817 -13.2817 -13.2606 -13.2606 -13.2276 -13.2276 -13.2125 -13.2125 -13.1408 -13.1408 -13.1242 -13.1242 7.0655 7.0655 7.9208 7.9208 8.2994 8.2994 8.4302 8.4302 8.6197 8.6197 8.6821 8.6821 9.2760 9.2760 9.6808 9.6808 11.1970 11.1970 11.4891 11.4891 11.7709 11.7709 12.0086 12.0086 12.5765 12.5765 12.7641 12.7641 12.9299 12.9299 13.0557 13.0557 13.1709 13.1709 13.2151 13.2151 13.3351 13.3351 13.4915 13.4915 13.5755 13.5755 13.6909 13.6909 13.7632 13.7632 13.8222 13.8222 13.9349 13.9349 14.0811 14.0811 14.5006 14.5006 14.5548 14.5548 14.8432 14.8432 14.8884 14.8884 15.0349 15.0349 15.1562 15.1562 15.2384 15.2384 15.4623 15.4623 15.6665 15.6665 15.7554 15.7554 16.0113 16.0113 16.0467 16.0467 16.7014 16.7014 16.7369 16.7369 17.2944 17.2944 17.3290 17.3290 17.4478 17.4478 17.5071 17.5071 17.6257 17.6257 17.7229 17.7229 17.9527 17.9527 18.0027 18.0027 18.2601 18.2601 18.4175 18.4175 18.4509 18.4509 18.5354 18.5354 18.5931 18.5931 18.9920 18.9920 19.0800 19.0800 19.1155 19.1155 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 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000-0.5774 0.0000 ( 9952 PWs) bands (ev): -38.0483 -38.0483 -38.0455 -38.0455 -38.0304 -38.0304 -38.0184 -38.0184 -38.0125 -38.0125 -38.0106 -38.0106 -37.9083 -37.9083 -37.9018 -37.9018 -37.6561 -37.6561 -37.6560 -37.6560 -15.7656 -15.7656 -15.7616 -15.7616 -15.6835 -15.6835 -15.6770 -15.6770 -15.6689 -15.6689 -15.6522 -15.6522 -15.6162 -15.6162 -15.5742 -15.5742 -15.3110 -15.3110 -15.2783 -15.2783 -13.8376 -13.8376 -13.8357 -13.8357 -13.7392 -13.7392 -13.7110 -13.7110 -13.6180 -13.6180 -13.5995 -13.5995 -13.5642 -13.5642 -13.5579 -13.5579 -13.5381 -13.5381 -13.5343 -13.5343 -13.4902 -13.4902 -13.4694 -13.4694 -13.4619 -13.4619 -13.4525 -13.4525 -13.3129 -13.3129 -13.3119 -13.3119 -13.1741 -13.1741 -13.1660 -13.1660 -12.6442 -12.6442 -12.6425 -12.6425 6.8678 6.8678 6.8839 6.8839 7.8309 7.8309 8.1817 8.1817 8.5545 8.5545 9.2563 9.2563 9.2760 9.2760 10.8336 10.8336 11.4041 11.4041 11.4760 11.4760 11.9780 11.9780 12.1055 12.1055 12.1753 12.1753 12.2627 12.2627 12.7734 12.7734 12.9797 12.9797 12.9888 12.9888 13.0488 13.0488 13.5663 13.5663 13.6747 13.6747 13.7274 13.7274 13.8491 13.8491 13.8823 13.8823 13.9239 13.9239 14.1393 14.1393 14.1786 14.1786 14.3069 14.3069 14.5369 14.5369 14.5597 14.5597 14.5863 14.5863 14.6788 14.6788 14.7120 14.7120 14.7698 14.7698 15.0411 15.0411 15.1487 15.1487 15.2142 15.2142 16.2079 16.2079 16.4099 16.4099 16.5310 16.5310 16.9395 16.9395 17.0280 17.0280 17.3277 17.3277 17.4531 17.4531 17.4808 17.4808 17.8330 17.8330 18.1905 18.1905 18.3403 18.3403 18.3719 18.3719 18.5212 18.5212 18.8957 18.8957 19.0861 19.0861 19.1142 19.1142 19.2396 19.2396 19.3346 19.3346 19.4525 19.4525 19.5245 19.5245 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 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0380 0.0380 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 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 0.2883 ( 9932 PWs) bands (ev): -38.0443 -38.0443 -38.0407 -38.0407 -38.0287 -38.0287 -38.0186 -38.0186 -38.0147 -38.0147 -38.0138 -38.0138 -37.8860 -37.8860 -37.8806 -37.8806 -37.6814 -37.6814 -37.6810 -37.6810 -15.7065 -15.7065 -15.7043 -15.7043 -15.6785 -15.6785 -15.6576 -15.6576 -15.6535 -15.6535 -15.6407 -15.6407 -15.6208 -15.6208 -15.5840 -15.5840 -15.3246 -15.3246 -15.2948 -15.2948 -13.7975 -13.7975 -13.7918 -13.7918 -13.7244 -13.7244 -13.6807 -13.6807 -13.6040 -13.6040 -13.5972 -13.5972 -13.5824 -13.5824 -13.5675 -13.5675 -13.5350 -13.5350 -13.5251 -13.5251 -13.5143 -13.5143 -13.4737 -13.4737 -13.4688 -13.4688 -13.4384 -13.4384 -13.3084 -13.3084 -13.2879 -13.2879 -13.1918 -13.1918 -13.1778 -13.1778 -12.7945 -12.7945 -12.7916 -12.7916 7.0721 7.0721 7.0989 7.0989 7.9502 7.9502 8.3194 8.3194 8.5795 8.5795 9.0656 9.0656 9.2157 9.2157 10.1730 10.1730 11.4255 11.4255 11.5515 11.5515 11.8916 11.8916 12.2348 12.2348 12.3733 12.3733 12.4090 12.4090 12.6098 12.6098 13.1466 13.1466 13.2492 13.2492 13.3223 13.3223 13.3929 13.3929 13.5735 13.5735 13.6340 13.6340 13.6703 13.6703 13.7841 13.7841 14.0063 14.0063 14.1206 14.1206 14.3253 14.3253 14.4071 14.4071 14.4991 14.4991 14.5811 14.5811 14.7583 14.7583 14.8827 14.8827 14.9006 14.9006 14.9512 14.9512 15.1665 15.1665 15.4162 15.4162 15.4909 15.4909 15.9347 15.9347 16.0786 16.0786 16.2000 16.2000 16.7628 16.7628 17.1274 17.1274 17.3858 17.3858 17.4196 17.4196 17.4690 17.4690 17.7080 17.7080 17.7648 17.7648 18.0691 18.0691 18.2484 18.2484 18.4091 18.4091 18.5727 18.5727 18.8433 18.8433 18.8856 18.8856 18.9898 18.9898 19.2152 19.2152 19.4936 19.4936 19.5258 19.5258 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 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9999 0.9999 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 0.5766 ( 9964 PWs) bands (ev): -38.0345 -38.0345 -38.0309 -38.0309 -38.0252 -38.0252 -38.0228 -38.0228 -38.0213 -38.0213 -38.0209 -38.0209 -37.8253 -37.8253 -37.8222 -37.8222 -37.7467 -37.7467 -37.7455 -37.7455 -15.6758 -15.6758 -15.6665 -15.6665 -15.6636 -15.6636 -15.6527 -15.6527 -15.6403 -15.6403 -15.6123 -15.6123 -15.5101 -15.5101 -15.4951 -15.4951 -15.3821 -15.3821 -15.3595 -15.3595 -13.7113 -13.7113 -13.6977 -13.6977 -13.6398 -13.6398 -13.6309 -13.6309 -13.6178 -13.6178 -13.6029 -13.6029 -13.5811 -13.5811 -13.5613 -13.5613 -13.5383 -13.5383 -13.5278 -13.5278 -13.5132 -13.5132 -13.4997 -13.4997 -13.4354 -13.4354 -13.3802 -13.3802 -13.2795 -13.2795 -13.2543 -13.2543 -13.2311 -13.2311 -13.2098 -13.2098 -13.1326 -13.1326 -13.1254 -13.1254 7.6126 7.6126 7.6847 7.6847 8.1321 8.1321 8.4540 8.4540 8.4558 8.4558 8.5446 8.5446 9.1528 9.1528 9.5138 9.5138 11.1025 11.1025 11.3811 11.3811 12.0755 12.0755 12.3639 12.3639 12.6689 12.6689 12.8091 12.8091 12.9463 12.9463 13.0651 13.0651 13.2511 13.2511 13.2843 13.2843 13.3446 13.3446 13.5442 13.5442 13.6019 13.6019 13.6934 13.6934 13.7884 13.7884 13.8584 13.8584 14.0271 14.0271 14.2305 14.2305 14.5139 14.5139 14.5756 14.5756 14.8069 14.8069 14.9591 14.9591 15.0781 15.0781 15.0945 15.0945 15.2975 15.2975 15.6036 15.6036 15.6378 15.6378 15.8254 15.8254 15.9359 15.9359 16.1572 16.1572 16.2011 16.2011 16.7011 16.7011 16.8092 16.8092 16.8870 16.8870 17.1842 17.1842 17.2511 17.2511 17.4365 17.4365 17.7061 17.7061 17.8064 17.8064 17.9016 17.9016 18.1933 18.1933 18.3262 18.3262 18.4775 18.4775 18.6038 18.6038 18.6657 18.6657 19.0188 19.0188 19.3443 19.3443 19.3962 19.3962 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 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9983 0.9983 0.6529 0.6529 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 0.0000 0.0000 0.0000 0.0000 k = 0.2500 0.4330-0.0000 ( 9916 PWs) bands (ev): -38.0509 -38.0509 -38.0389 -38.0389 -38.0354 -38.0354 -38.0162 -38.0162 -38.0133 -38.0133 -38.0103 -38.0103 -37.9081 -37.9081 -37.9017 -37.9017 -37.6560 -37.6560 -37.6559 -37.6559 -15.7650 -15.7650 -15.7620 -15.7620 -15.6830 -15.6830 -15.6770 -15.6770 -15.6725 -15.6725 -15.6426 -15.6426 -15.6259 -15.6259 -15.5708 -15.5708 -15.3116 -15.3116 -15.2779 -15.2779 -13.8426 -13.8426 -13.8297 -13.8297 -13.7363 -13.7363 -13.7188 -13.7188 -13.6047 -13.6047 -13.5997 -13.5997 -13.5767 -13.5767 -13.5560 -13.5560 -13.5377 -13.5377 -13.5349 -13.5349 -13.4826 -13.4826 -13.4769 -13.4769 -13.4659 -13.4659 -13.4455 -13.4455 -13.3251 -13.3251 -13.3010 -13.3010 -13.1744 -13.1744 -13.1658 -13.1658 -12.6441 -12.6441 -12.6426 -12.6426 6.6583 6.6583 7.4307 7.4307 7.4418 7.4418 8.0567 8.0567 8.8008 8.8008 9.1191 9.1191 9.3442 9.3442 10.8334 10.8334 11.4445 11.4445 11.4750 11.4750 11.9852 11.9852 12.0476 12.0476 12.2476 12.2476 12.3727 12.3727 12.7126 12.7126 12.9063 12.9063 13.0098 13.0098 13.0627 13.0627 13.3235 13.3235 13.4903 13.4903 13.7992 13.7992 13.8396 13.8396 13.8701 13.8701 13.8967 13.8967 14.3166 14.3166 14.3637 14.3637 14.4260 14.4260 14.4437 14.4437 14.5099 14.5099 14.6080 14.6080 14.6234 14.6234 14.6856 14.6856 14.7058 14.7058 14.9630 14.9630 15.1784 15.1784 15.4746 15.4746 16.3388 16.3388 16.4339 16.4339 16.5411 16.5411 16.5792 16.5792 16.9787 16.9787 17.2213 17.2213 17.9023 17.9023 17.9173 17.9173 17.9543 17.9543 17.9704 17.9704 18.1085 18.1085 18.3568 18.3568 18.7310 18.7310 18.7459 18.7459 18.7992 18.7992 18.9183 18.9183 19.0842 19.0842 19.2623 19.2623 19.3380 19.3380 19.4510 19.4521 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 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0022 0.0022 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500 0.4330 0.2883 ( 9959 PWs) bands (ev): -38.0462 -38.0462 -38.0359 -38.0359 -38.0327 -38.0327 -38.0173 -38.0173 -38.0155 -38.0155 -38.0138 -38.0138 -37.8860 -37.8860 -37.8809 -37.8809 -37.6815 -37.6815 -37.6811 -37.6811 -15.7076 -15.7076 -15.7033 -15.7033 -15.6775 -15.6775 -15.6590 -15.6590 -15.6528 -15.6528 -15.6364 -15.6364 -15.6279 -15.6279 -15.5812 -15.5812 -15.3251 -15.3251 -15.2945 -15.2945 -13.8029 -13.8029 -13.7839 -13.7839 -13.7270 -13.7270 -13.6841 -13.6841 -13.6013 -13.6013 -13.5912 -13.5912 -13.5774 -13.5774 -13.5699 -13.5699 -13.5460 -13.5460 -13.5333 -13.5333 -13.5005 -13.5005 -13.4816 -13.4816 -13.4620 -13.4620 -13.4389 -13.4389 -13.3121 -13.3121 -13.2850 -13.2850 -13.1916 -13.1916 -13.1780 -13.1780 -12.7944 -12.7944 -12.7917 -12.7917 6.8760 6.8760 7.6118 7.6118 7.6200 7.6200 8.1565 8.1565 8.8143 8.8143 8.9578 8.9578 9.2604 9.2604 10.1948 10.1948 11.4140 11.4140 11.6557 11.6557 11.7904 11.7904 12.1175 12.1175 12.2940 12.2940 12.7335 12.7335 12.8210 12.8210 12.9130 12.9130 13.2013 13.2013 13.2176 13.2176 13.2803 13.2803 13.4783 13.4783 13.5528 13.5528 13.7224 13.7224 13.9499 13.9499 14.0119 14.0119 14.1545 14.1545 14.3133 14.3133 14.4854 14.4854 14.5320 14.5320 14.6590 14.6590 14.7067 14.7067 14.7571 14.7571 14.9387 14.9387 15.0372 15.0372 15.1019 15.1019 15.2991 15.2991 15.4320 15.4320 15.9471 15.9471 16.2664 16.2664 16.5821 16.5821 16.6875 16.6875 16.9958 16.9958 17.2439 17.2439 17.3133 17.3133 17.5405 17.5405 17.7224 17.7224 17.7838 17.7838 18.1479 18.1479 18.2193 18.2193 18.4414 18.4414 18.6235 18.6235 18.6909 18.6909 18.9748 18.9748 18.9827 18.9827 19.1116 19.1116 19.1683 19.1683 19.3997 19.3997 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 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 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 0.5766 ( 9956 PWs) bands (ev): -38.0353 -38.0353 -38.0286 -38.0286 -38.0268 -38.0268 -38.0232 -38.0232 -38.0209 -38.0209 -38.0207 -38.0207 -37.8251 -37.8251 -37.8223 -37.8223 -37.7467 -37.7467 -37.7456 -37.7456 -15.6749 -15.6749 -15.6691 -15.6691 -15.6608 -15.6608 -15.6514 -15.6514 -15.6446 -15.6446 -15.6103 -15.6103 -15.5106 -15.5106 -15.4947 -15.4947 -15.3825 -15.3825 -15.3592 -15.3592 -13.7150 -13.7150 -13.6903 -13.6903 -13.6474 -13.6474 -13.6334 -13.6334 -13.6145 -13.6145 -13.6001 -13.6001 -13.5822 -13.5822 -13.5503 -13.5503 -13.5428 -13.5428 -13.5289 -13.5289 -13.5167 -13.5167 -13.5023 -13.5023 -13.4341 -13.4341 -13.3795 -13.3795 -13.2795 -13.2795 -13.2540 -13.2540 -13.2309 -13.2309 -13.2102 -13.2102 -13.1327 -13.1327 -13.1254 -13.1254 7.4645 7.4645 8.0403 8.0403 8.0922 8.0922 8.1790 8.1790 8.4973 8.4973 8.6170 8.6170 9.1322 9.1322 9.4894 9.4894 11.2428 11.2428 11.6173 11.6173 11.6948 11.6948 12.1279 12.1279 12.6166 12.6166 13.0391 13.0391 13.0857 13.0857 13.1952 13.1952 13.2044 13.2044 13.3017 13.3017 13.4423 13.4423 13.5111 13.5111 13.6445 13.6445 13.6701 13.6701 13.7619 13.7619 13.8165 13.8165 14.0081 14.0081 14.0705 14.0705 14.4323 14.4323 14.5625 14.5625 14.9019 14.9019 15.0507 15.0507 15.1048 15.1048 15.1622 15.1622 15.1961 15.1961 15.3734 15.3734 15.6136 15.6136 15.6206 15.6206 16.0082 16.0082 16.1667 16.1667 16.6147 16.6147 16.7810 16.7810 16.8760 16.8760 16.9650 16.9650 17.3129 17.3129 17.4007 17.4007 17.4440 17.4440 17.5860 17.5860 17.6721 17.6721 17.7494 17.7494 17.9893 17.9893 18.2752 18.2752 18.3481 18.3481 18.4564 18.4564 18.6318 18.6318 18.8044 18.8044 19.4730 19.4730 19.5749 19.5750 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 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.8078 0.8078 0.0061 0.0061 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 0.0000 0.0000 0.0000 0.0000 the Fermi energy is 16.8956 ev ! total energy = -1262.48364627 Ry Harris-Foulkes estimate = -1262.48364628 Ry estimated scf accuracy < 2.5E-09 Ry The total energy is the sum of the following terms: one-electron contribution = -196.34731070 Ry hartree contribution = 184.85734847 Ry xc contribution = -229.84628053 Ry ewald contribution = -1021.14697411 Ry smearing contrib. (-TS) = -0.00042940 Ry convergence has been achieved in 11 iterations Writing output data file Nb5Si3B.save init_run : 7.17s CPU 7.38s WALL ( 1 calls) electrons : 197.09s CPU 198.52s WALL ( 1 calls) Called by init_run: wfcinit : 6.54s CPU 6.67s WALL ( 1 calls) potinit : 0.06s CPU 0.06s WALL ( 1 calls) Called by electrons: c_bands : 173.07s CPU 174.33s WALL ( 12 calls) sum_band : 21.54s CPU 21.67s WALL ( 12 calls) v_of_rho : 0.12s CPU 0.12s WALL ( 12 calls) v_h : 0.02s CPU 0.01s WALL ( 12 calls) v_xc : 0.10s CPU 0.10s WALL ( 12 calls) newd : 2.37s CPU 2.40s WALL ( 12 calls) mix_rho : 0.10s CPU 0.09s WALL ( 12 calls) Called by c_bands: init_us_2 : 0.19s CPU 0.19s WALL ( 300 calls) cegterg : 169.48s CPU 170.63s WALL ( 144 calls) Called by sum_band: sum_band:bec : 3.06s CPU 3.03s WALL ( 144 calls) addusdens : 0.89s CPU 0.91s WALL ( 12 calls) Called by *egterg: h_psi : 92.10s CPU 93.23s WALL ( 727 calls) s_psi : 13.46s CPU 13.38s WALL ( 727 calls) g_psi : 0.10s CPU 0.09s WALL ( 571 calls) cdiaghg : 55.18s CPU 55.29s WALL ( 703 calls) cegterg:over : 6.26s CPU 6.21s WALL ( 571 calls) cegterg:upda : 3.67s CPU 3.69s WALL ( 571 calls) cegterg:last : 1.48s CPU 1.49s WALL ( 144 calls) cdiaghg:chol : 2.42s CPU 2.42s WALL ( 703 calls) cdiaghg:inve : 1.97s CPU 1.99s WALL ( 703 calls) cdiaghg:para : 4.16s CPU 4.14s WALL ( 1406 calls) Called by h_psi: h_psi:vloc : 71.62s CPU 72.71s WALL ( 727 calls) h_psi:vnl : 20.38s CPU 20.40s WALL ( 727 calls) add_vuspsi : 10.69s CPU 10.77s WALL ( 727 calls) General routines calbec : 13.17s CPU 13.13s WALL ( 871 calls) fft : 0.31s CPU 0.31s WALL ( 366 calls) ffts : 0.05s CPU 0.06s WALL ( 96 calls) fftw : 82.06s CPU 83.40s WALL ( 361884 calls) interpolate : 0.12s CPU 0.13s WALL ( 96 calls) Parallel routines fft_scatter : 56.76s CPU 57.66s WALL ( 362346 calls) PWSCF : 3m32.78s CPU 3m37.51s WALL This run was terminated on: 4:18:30 31Jan2017 =------------------------------------------------------------------------------= JOB DONE. =------------------------------------------------------------------------------=