Program PWSCF v.5.3.0 (svn rev. 11974) starts on 1Feb2017 at 8: 8:59 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 53 38 10 1839 1114 160 Max 55 39 11 1843 1126 165 Sum 3829 2749 757 132519 80805 11723 bravais-lattice index = 14 lattice parameter (alat) = 14.4148 a.u. unit-cell volume = 1798.5482 (a.u.)^3 number of atoms/cell = 18 number of atomic types = 3 number of electrons = 164.00 number of Kohn-Sham states= 196 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)= 14.414830 celldm(2)= 1.000000 celldm(3)= 0.693367 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 0.693367 ) 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 1.442239 ) 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 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 PseudoPot. # 3 for P read from file: /users/gautes/Pseudo/P.rel-pbe-n-rrkjus_psl.1.0.0.UPF MD5 check sum: 667ec27f6326587e4f0d1734a2230026 Pseudo is Ultrasoft + core correction, Zval = 5.0 Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9656 Using radial grid of 1147 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) Si 4.00 28.08550 Si( 1.00) P 5.00 30.97380 P( 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 ) ( 0.3466833 ) 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 ) ( 0.3466833 ) 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 ) ( 0.3466833 ) 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 ) ( 0.3466833 ) 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 ) ( 0.3466833 ) 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 ) ( 0.3466833 ) 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 ) ( 0.3466833 ) 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 ) ( 0.3466833 ) 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 ) ( 0.3466833 ) 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 ) ( 0.3466833 ) 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 ) ( 0.3466833 ) 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 ) ( 0.3466833 ) 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 0.2884477), wk = 0.0250000 k( 3) = ( 0.0000000 0.0000000 0.5768954), wk = 0.0250000 k( 4) = ( 0.0000000 0.2886751 -0.0000000), wk = 0.0750000 k( 5) = ( 0.0000000 0.2886751 0.2884477), wk = 0.1500000 k( 6) = ( 0.0000000 0.2886751 0.5768954), wk = 0.1500000 k( 7) = ( 0.0000000 -0.5773503 0.0000000), wk = 0.0375000 k( 8) = ( 0.0000000 -0.5773503 0.2884477), wk = 0.0750000 k( 9) = ( 0.0000000 -0.5773503 0.5768954), wk = 0.0750000 k( 10) = ( 0.2500000 0.4330127 -0.0000000), wk = 0.0750000 k( 11) = ( 0.2500000 0.4330127 0.2884477), wk = 0.1500000 k( 12) = ( 0.2500000 0.4330127 0.5768954), 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: 132519 G-vectors FFT dimensions: ( 75, 75, 54) Smooth grid: 80805 G-vectors FFT dimensions: ( 64, 64, 45) Largest allocated arrays est. size (Mb) dimensions Kohn-Sham Wavefunctions 0.87 Mb ( 290, 196) NL pseudopotentials 1.35 Mb ( 145, 612) Each V/rho on FFT grid 0.09 Mb ( 5625) Each G-vector array 0.01 Mb ( 1840) G-vector shells 0.01 Mb ( 909) Largest temporary arrays est. size (Mb) dimensions Auxiliary wavefunctions 3.47 Mb ( 290, 784) Each subspace H/S matrix 0.26 Mb ( 130, 130) Each matrix 3.66 Mb ( 612, 2, 196) Arrays for rho mixing 0.69 Mb ( 5625, 8) Check: negative/imaginary core charge= -0.000002 0.000000 Initial potential from superposition of free atoms starting charge 163.98312, renormalised to 164.00000 Starting wfc are 324 randomized atomic wfcs total cpu time spent up to now is 10.6 secs per-process dynamical memory: 74.3 Mb Self-consistent Calculation iteration # 1 ecut= 48.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.00E-02, avg # of iterations = 2.1 Threshold (ethr) on eigenvalues was too large: Diagonalizing with lowered threshold Davidson diagonalization with overlap ethr = 3.66E-04, avg # of iterations = 2.0 total cpu time spent up to now is 38.3 secs total energy = -1277.49947343 Ry Harris-Foulkes estimate = -1277.94179590 Ry estimated scf accuracy < 0.62851555 Ry iteration # 2 ecut= 48.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.83E-04, avg # of iterations = 4.2 total cpu time spent up to now is 60.0 secs total energy = -1277.13218096 Ry Harris-Foulkes estimate = -1278.17833676 Ry estimated scf accuracy < 3.19738174 Ry iteration # 3 ecut= 48.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.83E-04, avg # of iterations = 4.7 total cpu time spent up to now is 80.4 secs total energy = -1277.48475601 Ry Harris-Foulkes estimate = -1278.02288353 Ry estimated scf accuracy < 2.84260276 Ry iteration # 4 ecut= 48.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.83E-04, avg # of iterations = 4.8 total cpu time spent up to now is 99.0 secs total energy = -1277.75894898 Ry Harris-Foulkes estimate = -1277.77457945 Ry estimated scf accuracy < 0.04638637 Ry iteration # 5 ecut= 48.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.83E-05, avg # of iterations = 3.1 total cpu time spent up to now is 114.2 secs total energy = -1277.76581663 Ry Harris-Foulkes estimate = -1277.76712794 Ry estimated scf accuracy < 0.00274718 Ry iteration # 6 ecut= 48.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.68E-06, avg # of iterations = 7.2 total cpu time spent up to now is 138.5 secs total energy = -1277.76660931 Ry Harris-Foulkes estimate = -1277.76666643 Ry estimated scf accuracy < 0.00017017 Ry iteration # 7 ecut= 48.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.04E-07, avg # of iterations = 2.7 total cpu time spent up to now is 153.3 secs total energy = -1277.76663990 Ry Harris-Foulkes estimate = -1277.76664230 Ry estimated scf accuracy < 0.00000643 Ry iteration # 8 ecut= 48.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.92E-09, avg # of iterations = 3.8 total cpu time spent up to now is 169.6 secs total energy = -1277.76664155 Ry Harris-Foulkes estimate = -1277.76664167 Ry estimated scf accuracy < 0.00000042 Ry iteration # 9 ecut= 48.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.57E-10, avg # of iterations = 3.3 total cpu time spent up to now is 185.8 secs total energy = -1277.76664164 Ry Harris-Foulkes estimate = -1277.76664165 Ry estimated scf accuracy < 0.00000002 Ry iteration # 10 ecut= 48.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 9.84E-12, avg # of iterations = 4.1 total cpu time spent up to now is 202.8 secs End of self-consistent calculation k = 0.0000 0.0000 0.0000 ( 10139 PWs) bands (ev): -37.4728 -37.4728 -37.4192 -37.4192 -37.4106 -37.4106 -37.4106 -37.4106 -37.4005 -37.4005 -37.3930 -37.3930 -37.3816 -37.3816 -37.3816 -37.3816 -37.1730 -37.1730 -37.1723 -37.1723 -15.2298 -15.2298 -15.2274 -15.2274 -15.1776 -15.1776 -15.1769 -15.1769 -15.1614 -15.1614 -15.1599 -15.1599 -15.0922 -15.0922 -15.0156 -15.0156 -14.8219 -14.8219 -14.7547 -14.7547 -13.3418 -13.3418 -13.2902 -13.2902 -13.2234 -13.2234 -13.2148 -13.2148 -13.1920 -13.1920 -13.1643 -13.1643 -13.1190 -13.1190 -13.0749 -13.0749 -13.0705 -13.0705 -13.0546 -13.0546 -13.0031 -13.0031 -12.9581 -12.9581 -12.8555 -12.8555 -12.8371 -12.8371 -12.8207 -12.8207 -12.7626 -12.7626 -12.6837 -12.6837 -12.6775 -12.6775 -12.1692 -12.1692 -12.1692 -12.1692 4.0549 4.0549 6.3327 6.3327 7.4370 7.4370 8.6595 8.6595 8.6639 8.6639 8.8912 8.8912 8.9218 8.9218 8.9269 8.9269 10.4606 10.4606 11.4814 11.4814 11.4822 11.4822 11.9268 11.9268 12.2871 12.2871 12.2933 12.2933 12.4731 12.4731 12.7728 12.7728 12.8180 12.8180 12.8700 12.8700 13.2585 13.2585 13.2817 13.2817 13.5159 13.5159 13.5460 13.5460 13.7148 13.7148 13.7372 13.7372 14.6470 14.6470 14.6730 14.6730 14.6781 14.6781 14.7100 14.7100 14.7908 14.7908 14.8008 14.8008 15.0466 15.0466 15.0499 15.0499 15.2092 15.2092 15.3154 15.3154 15.5082 15.5082 16.0325 16.0325 16.0727 16.0727 16.2333 16.2333 16.7372 16.7372 17.0631 17.0631 17.1932 17.1932 17.8425 17.8425 17.9167 17.9167 18.2373 18.2373 18.2407 18.2407 18.3923 18.3923 18.4213 18.4213 18.9235 18.9235 18.9792 18.9792 19.6122 19.6122 19.6361 19.6361 19.7716 19.7716 19.7732 19.7732 19.9480 19.9480 19.9999 19.9999 20.1340 20.1340 20.2075 20.2075 20.3626 20.3627 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 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 k = 0.0000 0.0000 0.2884 ( 10120 PWs) bands (ev): -37.4621 -37.4621 -37.4078 -37.4078 -37.4078 -37.4078 -37.3991 -37.3991 -37.3960 -37.3960 -37.3844 -37.3844 -37.3844 -37.3844 -37.3826 -37.3826 -37.1965 -37.1965 -37.1964 -37.1964 -15.1986 -15.1986 -15.1727 -15.1727 -15.1720 -15.1720 -15.1567 -15.1567 -15.1484 -15.1484 -15.1218 -15.1218 -15.1030 -15.1030 -15.0274 -15.0274 -14.8336 -14.8336 -14.7734 -14.7734 -13.3301 -13.3301 -13.2769 -13.2769 -13.2200 -13.2200 -13.1681 -13.1681 -13.1607 -13.1607 -13.1540 -13.1540 -13.0998 -13.0998 -13.0924 -13.0924 -13.0596 -13.0596 -13.0309 -13.0309 -12.9668 -12.9668 -12.9512 -12.9512 -12.8868 -12.8868 -12.8497 -12.8497 -12.8131 -12.8131 -12.7626 -12.7626 -12.7034 -12.7034 -12.6994 -12.6994 -12.3158 -12.3158 -12.3134 -12.3134 4.2208 4.2208 5.9931 5.9931 7.5767 7.5767 8.7758 8.7758 8.7823 8.7823 8.9149 8.9149 9.0422 9.0422 9.0694 9.0694 10.6646 10.6646 11.1509 11.1509 11.1637 11.1637 11.9365 11.9365 11.9448 11.9448 12.2203 12.2203 12.6784 12.6784 12.9459 12.9459 13.0629 13.0629 13.1089 13.1089 13.3569 13.3569 13.3774 13.3774 13.6515 13.6515 13.6741 13.6741 13.8161 13.8161 13.8213 13.8213 14.3836 14.3836 14.4331 14.4331 14.5338 14.5338 14.5464 14.5464 14.8750 14.8750 14.9027 14.9027 14.9752 14.9752 14.9983 14.9983 15.0011 15.0011 15.6617 15.6617 15.7047 15.7047 16.0104 16.0104 16.0288 16.0288 16.3731 16.3731 17.0002 17.0002 17.1126 17.1126 17.3340 17.3340 17.8299 17.8299 17.8988 17.8988 17.9126 17.9126 17.9263 17.9263 18.5458 18.5458 18.5635 18.5635 18.8230 18.8230 18.8837 18.8837 19.1915 19.1915 19.4650 19.4650 19.5062 19.5062 19.5350 19.5350 19.7286 19.7286 19.9276 19.9276 19.9416 19.9416 19.9680 19.9680 20.0045 20.0045 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 0.9998 0.9998 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 0.5769 ( 10084 PWs) bands (ev): -37.4390 -37.4390 -37.4160 -37.4160 -37.4004 -37.4004 -37.4004 -37.4004 -37.3916 -37.3916 -37.3916 -37.3916 -37.3356 -37.3356 -37.3291 -37.3291 -37.2591 -37.2591 -37.2571 -37.2571 -15.1866 -15.1866 -15.1762 -15.1762 -15.1548 -15.1548 -15.1284 -15.1284 -15.1092 -15.1092 -15.0615 -15.0615 -15.0046 -15.0046 -14.9749 -14.9749 -14.8856 -14.8856 -14.8413 -14.8413 -13.3192 -13.3192 -13.3023 -13.3023 -13.1307 -13.1307 -13.1217 -13.1217 -13.1076 -13.1076 -13.0900 -13.0900 -13.0523 -13.0523 -13.0089 -13.0089 -12.9903 -12.9903 -12.9770 -12.9770 -12.9757 -12.9757 -12.9450 -12.9450 -12.9131 -12.9131 -12.8235 -12.8235 -12.8211 -12.8211 -12.7680 -12.7680 -12.7528 -12.7528 -12.7373 -12.7373 -12.6588 -12.6588 -12.6437 -12.6437 4.6780 4.6780 5.3234 5.3234 7.9696 7.9696 8.5142 8.5142 9.0751 9.0751 9.0814 9.0814 9.2672 9.2672 9.2783 9.2783 10.8388 10.8388 10.8520 10.8520 11.2701 11.2701 11.2754 11.2754 11.4563 11.4563 12.4752 12.4752 12.9123 12.9123 13.2978 13.2978 13.4176 13.4176 13.4392 13.4392 13.5881 13.5881 13.6049 13.6049 13.6640 13.6640 13.6680 13.6680 13.7129 13.7129 13.8426 13.8426 13.9436 13.9436 13.9483 13.9483 14.4307 14.4307 14.4427 14.4427 14.7146 14.7146 14.7271 14.7271 15.3165 15.3165 15.3469 15.3469 15.5064 15.5064 15.7116 15.7116 15.8164 15.8164 15.8312 15.8312 16.5240 16.5240 16.7140 16.7140 17.1863 17.1863 17.2617 17.2617 17.7430 17.7430 17.7922 17.7922 17.8078 17.8078 18.0217 18.0217 18.0717 18.0717 18.3896 18.3896 18.4190 18.4190 18.4809 18.4809 18.4861 18.4861 18.5745 18.5745 18.6597 18.6597 18.6886 18.6886 18.9865 18.9865 19.1424 19.1424 19.4540 19.4540 19.4570 19.4570 19.4675 19.4675 19.4908 19.4908 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 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.2887-0.0000 ( 10072 PWs) bands (ev): -37.4667 -37.4667 -37.4268 -37.4268 -37.4194 -37.4194 -37.4104 -37.4104 -37.3927 -37.3927 -37.3920 -37.3920 -37.3817 -37.3817 -37.3788 -37.3788 -37.1725 -37.1725 -37.1722 -37.1722 -15.2289 -15.2289 -15.2277 -15.2277 -15.1822 -15.1822 -15.1774 -15.1774 -15.1658 -15.1658 -15.1621 -15.1621 -15.0919 -15.0919 -14.9986 -14.9986 -14.8159 -14.8159 -14.7666 -14.7666 -13.3309 -13.3309 -13.2911 -13.2911 -13.2320 -13.2320 -13.2268 -13.2268 -13.2174 -13.2174 -13.1570 -13.1570 -13.1217 -13.1217 -13.0910 -13.0910 -13.0672 -13.0672 -12.9971 -12.9971 -12.9834 -12.9834 -12.9514 -12.9514 -12.8756 -12.8756 -12.8282 -12.8282 -12.8188 -12.8188 -12.7882 -12.7882 -12.6853 -12.6853 -12.6806 -12.6806 -12.1699 -12.1699 -12.1692 -12.1692 4.1114 4.1114 6.3367 6.3367 7.3985 7.3985 8.3752 8.3752 8.4392 8.4392 8.8860 8.8860 9.0146 9.0146 9.1930 9.1930 10.2777 10.2777 11.4295 11.4295 11.7019 11.7019 11.8994 11.8994 12.2637 12.2637 12.2863 12.2863 12.5165 12.5165 12.7756 12.7756 13.1095 13.1095 13.1563 13.1563 13.2463 13.2463 13.4049 13.4049 13.4534 13.4534 13.5182 13.5182 13.9052 13.9052 13.9958 13.9958 14.4899 14.4899 14.5357 14.5357 14.5517 14.5517 14.7990 14.7990 14.8426 14.8426 14.9014 14.9014 15.0540 15.0540 15.1686 15.1686 15.2764 15.2764 15.3450 15.3450 15.6276 15.6276 15.9261 15.9261 15.9540 15.9540 15.9847 15.9847 16.5127 16.5127 16.8676 16.8676 17.1075 17.1075 17.5904 17.5904 17.8180 17.8180 17.8547 17.8547 18.1465 18.1465 18.1632 18.1632 18.3536 18.3536 18.8096 18.8096 18.8823 18.8823 19.2445 19.2445 19.5062 19.5062 19.8900 19.8900 19.9166 19.9166 19.9578 19.9578 19.9647 19.9647 20.0256 20.0256 20.0836 20.0836 20.2694 20.2695 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 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 k = 0.0000 0.2887 0.2884 ( 10091 PWs) bands (ev): -37.4570 -37.4570 -37.4168 -37.4168 -37.4078 -37.4078 -37.4012 -37.4012 -37.3988 -37.3988 -37.3845 -37.3845 -37.3795 -37.3795 -37.3776 -37.3776 -37.1964 -37.1964 -37.1964 -37.1964 -15.1980 -15.1980 -15.1802 -15.1802 -15.1718 -15.1718 -15.1546 -15.1546 -15.1480 -15.1480 -15.1271 -15.1271 -15.1024 -15.1024 -15.0125 -15.0125 -14.8283 -14.8283 -14.7842 -14.7842 -13.3210 -13.3210 -13.2757 -13.2757 -13.2280 -13.2280 -13.1952 -13.1952 -13.1751 -13.1751 -13.1431 -13.1431 -13.1079 -13.1079 -13.0813 -13.0813 -13.0464 -13.0464 -13.0166 -13.0166 -12.9484 -12.9484 -12.9409 -12.9409 -12.9047 -12.9047 -12.8357 -12.8357 -12.8199 -12.8199 -12.7828 -12.7828 -12.7036 -12.7036 -12.6996 -12.6996 -12.3158 -12.3158 -12.3134 -12.3134 4.2679 4.2679 5.9894 5.9894 7.5711 7.5711 8.5124 8.5124 8.5589 8.5589 8.9739 8.9739 9.0925 9.0925 9.2932 9.2932 10.4541 10.4541 11.2715 11.2715 11.2985 11.2985 11.7841 11.7841 12.0076 12.0076 12.4028 12.4028 12.5354 12.5354 12.7980 12.7980 13.2618 13.2618 13.2829 13.2829 13.4341 13.4341 13.5262 13.5262 13.5549 13.5549 13.6262 13.6262 13.9570 13.9570 14.0302 14.0302 14.2770 14.2770 14.4676 14.4676 14.5961 14.5961 14.7820 14.7820 14.8213 14.8213 14.9023 14.9023 15.0326 15.0326 15.0952 15.0952 15.2004 15.2004 15.4995 15.4995 15.6487 15.6487 15.8849 15.8849 16.0889 16.0889 16.2007 16.2007 16.8053 16.8053 17.0034 17.0034 17.2280 17.2280 17.5305 17.5305 17.6455 17.6455 17.8345 17.8345 17.9014 17.9014 18.1481 18.1481 18.3164 18.3164 18.6238 18.6238 18.6754 18.6754 19.0365 19.0365 19.3649 19.3649 19.5642 19.5642 19.7563 19.7563 19.8058 19.8058 19.8746 19.8746 19.9386 19.9386 20.0160 20.0160 20.1330 20.1330 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 1.0000 1.0000 0.0030 0.0030 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 0.5769 ( 10083 PWs) bands (ev): -37.4364 -37.4364 -37.4151 -37.4151 -37.4034 -37.4034 -37.4008 -37.4008 -37.3927 -37.3927 -37.3923 -37.3923 -37.3340 -37.3340 -37.3290 -37.3290 -37.2589 -37.2589 -37.2573 -37.2573 -15.1887 -15.1887 -15.1793 -15.1793 -15.1568 -15.1568 -15.1292 -15.1292 -15.1027 -15.1027 -15.0511 -15.0511 -15.0024 -15.0024 -14.9811 -14.9811 -14.8819 -14.8819 -14.8496 -14.8496 -13.3170 -13.3170 -13.3033 -13.3033 -13.1358 -13.1358 -13.1221 -13.1221 -13.0949 -13.0949 -13.0746 -13.0746 -13.0608 -13.0608 -13.0285 -13.0285 -13.0086 -13.0086 -12.9869 -12.9869 -12.9664 -12.9664 -12.9204 -12.9204 -12.9157 -12.9157 -12.8439 -12.8439 -12.8012 -12.8012 -12.7772 -12.7772 -12.7465 -12.7465 -12.7402 -12.7402 -12.6532 -12.6532 -12.6424 -12.6424 4.7022 4.7022 5.3254 5.3254 8.0357 8.0357 8.5715 8.5715 8.8692 8.8692 9.0089 9.0089 9.1713 9.1713 9.2283 9.2283 10.8434 10.8434 11.1081 11.1081 11.2664 11.2664 11.2867 11.2867 11.5554 11.5554 12.4461 12.4461 12.9019 12.9019 12.9843 12.9843 13.2317 13.2317 13.4474 13.4474 13.5345 13.5345 13.5554 13.5554 13.7518 13.7518 13.7564 13.7564 13.8672 13.8672 13.9901 13.9901 14.0742 14.0742 14.1846 14.1846 14.4232 14.4232 14.5777 14.5777 14.6101 14.6101 14.8359 14.8359 15.3379 15.3379 15.3806 15.3806 15.6461 15.6461 15.7612 15.7612 15.9160 15.9160 15.9470 15.9470 16.5182 16.5182 16.6307 16.6307 17.0426 17.0426 17.1134 17.1134 17.4053 17.4053 17.5188 17.5188 17.5785 17.5785 17.6304 17.6304 17.7618 17.7618 17.9780 17.9780 17.9916 17.9916 18.3319 18.3319 18.5754 18.5754 18.6385 18.6385 18.8803 18.8803 19.0633 19.0633 19.2696 19.2696 19.3163 19.3163 19.4071 19.4071 19.5245 19.5245 19.6987 19.6987 19.7898 19.7898 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 0.9671 0.9671 0.0070 0.0070 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 0.0000 ( 10076 PWs) bands (ev): -37.4563 -37.4563 -37.4417 -37.4417 -37.4215 -37.4215 -37.4104 -37.4104 -37.3926 -37.3926 -37.3883 -37.3883 -37.3816 -37.3816 -37.3762 -37.3762 -37.1723 -37.1723 -37.1722 -37.1722 -15.2298 -15.2298 -15.2256 -15.2256 -15.1876 -15.1876 -15.1771 -15.1771 -15.1716 -15.1716 -15.1631 -15.1631 -15.0909 -15.0909 -14.9823 -14.9823 -14.8035 -14.8035 -14.7857 -14.7857 -13.3073 -13.3073 -13.3021 -13.3021 -13.2533 -13.2533 -13.2393 -13.2393 -13.2231 -13.2231 -13.1523 -13.1523 -13.1228 -13.1228 -13.0978 -13.0978 -13.0660 -13.0660 -12.9684 -12.9684 -12.9458 -12.9458 -12.9276 -12.9276 -12.8773 -12.8773 -12.8677 -12.8677 -12.8193 -12.8193 -12.8027 -12.8027 -12.6864 -12.6864 -12.6842 -12.6842 -12.1706 -12.1706 -12.1691 -12.1691 4.1707 4.1707 6.3407 6.3407 7.3659 7.3659 8.1609 8.1609 8.3023 8.3023 8.8505 8.8505 9.0422 9.0422 9.5823 9.5823 9.8694 9.8694 11.4564 11.4564 11.8173 11.8173 12.0473 12.0473 12.2433 12.2433 12.2815 12.2815 12.6263 12.6263 12.8268 12.8268 12.9776 12.9776 13.2042 13.2042 13.4443 13.4443 13.5048 13.5048 13.6796 13.6796 13.7201 13.7201 14.2047 14.2047 14.2499 14.2499 14.3862 14.3862 14.3867 14.3867 14.4061 14.4061 14.7825 14.7825 14.8941 14.8941 14.9397 14.9397 15.0085 15.0085 15.0665 15.0665 15.1241 15.1241 15.1826 15.1826 15.6758 15.6758 15.8129 15.8129 15.8662 15.8662 16.3046 16.3046 16.5898 16.5898 16.8848 16.8848 16.9148 16.9148 16.9456 16.9456 17.4226 17.4226 17.8371 17.8371 17.8988 17.8988 18.0595 18.0595 18.3491 18.3491 18.6983 18.6983 18.7551 18.7551 19.4503 19.4503 19.7417 19.7417 19.7702 19.7702 19.7881 19.7881 19.8425 19.8425 19.8600 19.8600 19.9717 19.9717 20.0660 20.0660 20.0975 20.0975 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 1.0000 1.0000 1.0000 1.0000 0.8913 0.8913 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 0.2884 ( 10102 PWs) bands (ev): -37.4495 -37.4495 -37.4278 -37.4278 -37.4078 -37.4078 -37.4042 -37.4042 -37.3986 -37.3986 -37.3848 -37.3848 -37.3765 -37.3765 -37.3743 -37.3743 -37.1965 -37.1965 -37.1964 -37.1964 -15.1970 -15.1970 -15.1848 -15.1848 -15.1753 -15.1753 -15.1532 -15.1532 -15.1414 -15.1414 -15.1372 -15.1372 -15.1013 -15.1013 -14.9982 -14.9982 -14.8174 -14.8174 -14.8013 -14.8013 -13.3092 -13.3092 -13.2719 -13.2719 -13.2444 -13.2444 -13.2105 -13.2105 -13.1860 -13.1860 -13.1363 -13.1363 -13.1067 -13.1067 -13.0855 -13.0855 -13.0434 -13.0434 -12.9950 -12.9950 -12.9337 -12.9337 -12.9265 -12.9265 -12.8941 -12.8941 -12.8624 -12.8624 -12.8103 -12.8103 -12.8069 -12.8069 -12.7052 -12.7052 -12.6987 -12.6987 -12.3158 -12.3158 -12.3134 -12.3134 4.3167 4.3167 5.9855 5.9855 7.5828 7.5828 8.2848 8.2848 8.4382 8.4382 8.9688 8.9688 9.0742 9.0742 9.6501 9.6501 10.0651 10.0651 11.4149 11.4149 11.5077 11.5077 11.6654 11.6654 12.0597 12.0597 12.4707 12.4707 12.4907 12.4907 12.8678 12.8678 13.1101 13.1101 13.2443 13.2443 13.5882 13.5882 13.6051 13.6051 13.6171 13.6171 13.7797 13.7797 13.9677 13.9677 14.3375 14.3375 14.4246 14.4246 14.4510 14.4510 14.5702 14.5702 14.7725 14.7725 14.8583 14.8583 14.9635 14.9635 15.1494 15.1494 15.1834 15.1834 15.2578 15.2578 15.2743 15.2743 15.5715 15.5715 15.8839 15.8839 15.9226 15.9226 16.4404 16.4404 16.4562 16.4562 17.0990 17.0990 17.1839 17.1839 17.2422 17.2422 17.3375 17.3375 17.6496 17.6496 17.7263 17.7263 17.9855 17.9855 18.0966 18.0966 18.2760 18.2760 18.6434 18.6434 18.9279 18.9279 19.2515 19.2515 19.6172 19.6172 19.6970 19.6970 19.7268 19.7268 19.8931 19.8931 19.9536 19.9536 19.9982 19.9982 20.1387 20.1387 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 1.0000 1.0000 1.0000 1.0000 0.9998 0.9998 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 0.5769 ( 10108 PWs) bands (ev): -37.4334 -37.4334 -37.4140 -37.4140 -37.4070 -37.4070 -37.4010 -37.4010 -37.3940 -37.3940 -37.3935 -37.3935 -37.3323 -37.3323 -37.3295 -37.3295 -37.2585 -37.2585 -37.2576 -37.2576 -15.1905 -15.1905 -15.1822 -15.1822 -15.1587 -15.1587 -15.1297 -15.1297 -15.0961 -15.0961 -15.0409 -15.0409 -14.9973 -14.9973 -14.9904 -14.9904 -14.8742 -14.8742 -14.8623 -14.8623 -13.3153 -13.3153 -13.3038 -13.3038 -13.1418 -13.1418 -13.1081 -13.1081 -13.0897 -13.0897 -13.0782 -13.0782 -13.0532 -13.0532 -13.0426 -13.0426 -13.0124 -13.0124 -13.0069 -13.0069 -12.9663 -12.9663 -12.9206 -12.9206 -12.8936 -12.8936 -12.8534 -12.8534 -12.7995 -12.7995 -12.7825 -12.7825 -12.7492 -12.7492 -12.7338 -12.7338 -12.6478 -12.6478 -12.6417 -12.6417 4.7266 4.7266 5.3270 5.3270 8.1819 8.1819 8.5750 8.5750 8.6567 8.6567 8.9885 8.9885 9.0938 9.0938 9.0978 9.0978 10.8451 10.8451 11.1576 11.1576 11.2908 11.2908 11.5816 11.5816 11.7049 11.7049 12.4197 12.4197 12.7377 12.7377 13.0724 13.0724 13.0913 13.0913 13.1928 13.1928 13.2410 13.2410 13.3841 13.3841 13.6595 13.6595 13.8810 13.8810 13.8917 13.8917 14.2236 14.2236 14.3644 14.3644 14.4336 14.4336 14.5159 14.5159 14.5188 14.5188 14.9118 14.9118 15.2526 15.2526 15.3056 15.3056 15.4628 15.4628 15.6978 15.6978 15.7357 15.7357 16.1511 16.1511 16.2397 16.2397 16.4513 16.4513 16.5154 16.5154 16.5776 16.5776 16.7571 16.7571 16.8108 16.8108 17.2165 17.2165 17.4898 17.4898 17.5182 17.5182 17.5882 17.5882 17.7685 17.7685 17.9845 17.9845 18.2162 18.2162 18.3409 18.3409 18.6445 18.6445 18.8736 18.8736 19.2666 19.2666 19.3440 19.3440 19.3549 19.3549 19.3828 19.3828 19.4521 19.4521 20.1910 20.1910 20.2304 20.2304 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 1.0000 1.0000 1.0000 1.0000 0.0557 0.0557 0.0073 0.0073 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 ( 10104 PWs) bands (ev): -37.4574 -37.4574 -37.4352 -37.4352 -37.4312 -37.4312 -37.4033 -37.4033 -37.3931 -37.3931 -37.3927 -37.3927 -37.3792 -37.3792 -37.3772 -37.3772 -37.1725 -37.1725 -37.1723 -37.1723 -15.2291 -15.2291 -15.2263 -15.2263 -15.1878 -15.1878 -15.1773 -15.1773 -15.1710 -15.1710 -15.1631 -15.1631 -15.0917 -15.0917 -14.9814 -14.9814 -14.8054 -14.8054 -14.7843 -14.7843 -13.3120 -13.3120 -13.2936 -13.2936 -13.2588 -13.2588 -13.2376 -13.2376 -13.2252 -13.2252 -13.1509 -13.1509 -13.1259 -13.1259 -13.0902 -13.0902 -13.0686 -13.0686 -12.9658 -12.9658 -12.9465 -12.9465 -12.9297 -12.9297 -12.8929 -12.8929 -12.8521 -12.8521 -12.8178 -12.8178 -12.8056 -12.8056 -12.6865 -12.6865 -12.6843 -12.6843 -12.1704 -12.1704 -12.1692 -12.1692 4.1701 4.1701 6.3407 6.3407 7.4468 7.4468 7.9085 7.9085 8.4506 8.4506 8.7788 8.7788 9.3344 9.3344 9.3804 9.3804 9.8990 9.8990 11.4210 11.4210 11.5383 11.5383 12.2487 12.2487 12.2714 12.2714 12.6073 12.6073 12.6298 12.6298 12.8453 12.8453 12.8696 12.8696 13.2975 13.2975 13.3270 13.3270 13.4935 13.4935 13.6379 13.6379 13.7678 13.7678 13.8816 13.8816 13.9687 13.9687 14.2836 14.2836 14.5031 14.5031 14.6682 14.6682 14.7470 14.7470 14.9103 14.9103 14.9350 14.9350 15.0370 15.0370 15.1504 15.1504 15.1638 15.1638 15.1777 15.1777 15.8328 15.8328 15.8626 15.8626 16.0435 16.0435 16.3814 16.3814 16.4552 16.4552 16.5104 16.5104 16.7017 16.7017 17.1316 17.1316 17.2933 17.2933 18.0686 18.0686 18.3013 18.3013 18.3368 18.3368 18.3561 18.3561 18.4252 18.4252 18.7924 18.7924 19.0934 19.0934 19.3876 19.3876 19.5215 19.5215 19.6681 19.6681 19.8105 19.8105 19.8423 19.8423 19.9137 19.9137 20.1435 20.1435 20.2033 20.2033 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 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 k = 0.2500 0.4330 0.2884 ( 10105 PWs) bands (ev): -37.4499 -37.4499 -37.4235 -37.4235 -37.4173 -37.4173 -37.3986 -37.3986 -37.3963 -37.3963 -37.3879 -37.3879 -37.3752 -37.3752 -37.3751 -37.3751 -37.1964 -37.1964 -37.1964 -37.1964 -15.1970 -15.1970 -15.1849 -15.1849 -15.1751 -15.1751 -15.1509 -15.1509 -15.1453 -15.1453 -15.1356 -15.1356 -15.1019 -15.1019 -14.9974 -14.9974 -14.8190 -14.8190 -14.8000 -14.8000 -13.3086 -13.3086 -13.2743 -13.2743 -13.2373 -13.2373 -13.2195 -13.2195 -13.1832 -13.1831 -13.1345 -13.1345 -13.1107 -13.1107 -13.0830 -13.0830 -13.0413 -13.0413 -12.9937 -12.9937 -12.9353 -12.9353 -12.9278 -12.9278 -12.9018 -12.9018 -12.8509 -12.8509 -12.8178 -12.8178 -12.8032 -12.8032 -12.7042 -12.7042 -12.6997 -12.6997 -12.3156 -12.3156 -12.3135 -12.3135 4.3162 4.3162 5.9857 5.9857 7.6494 7.6494 8.0942 8.0942 8.5400 8.5400 8.8555 8.8555 9.3635 9.3635 9.4729 9.4729 10.1476 10.1476 11.1818 11.1818 11.4182 11.4182 11.9585 11.9585 12.0442 12.0442 12.5243 12.5243 12.5472 12.5472 12.7591 12.7591 13.2601 13.2601 13.3863 13.3863 13.4525 13.4525 13.4725 13.4725 13.7183 13.7183 13.7547 13.7547 13.9515 13.9515 14.0338 14.0338 14.3397 14.3397 14.3897 14.3897 14.5218 14.5218 14.8554 14.8554 14.9168 14.9168 15.0914 15.0914 15.1320 15.1320 15.2178 15.2178 15.3227 15.3227 15.5116 15.5116 15.5536 15.5536 15.7505 15.7505 16.1535 16.1535 16.2731 16.2731 16.5776 16.5776 16.7596 16.7596 17.0774 17.0774 17.1426 17.1426 17.2268 17.2268 17.8861 17.8861 17.9449 17.9449 18.0982 18.0982 18.3432 18.3432 18.3518 18.3518 18.5043 18.5043 18.9630 18.9630 19.1945 19.1945 19.2731 19.2731 19.4940 19.4940 19.7796 19.7796 19.8022 19.8022 19.8693 19.8693 19.9429 19.9429 20.0894 20.0894 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 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 k = 0.2500 0.4330 0.5769 ( 10125 PWs) bands (ev): -37.4335 -37.4335 -37.4141 -37.4141 -37.4056 -37.4056 -37.4028 -37.4028 -37.3937 -37.3937 -37.3934 -37.3934 -37.3320 -37.3320 -37.3297 -37.3297 -37.2586 -37.2586 -37.2577 -37.2577 -15.1905 -15.1905 -15.1821 -15.1821 -15.1589 -15.1589 -15.1300 -15.1300 -15.0959 -15.0959 -15.0405 -15.0405 -14.9984 -14.9984 -14.9895 -14.9895 -14.8753 -14.8753 -14.8615 -14.8615 -13.3150 -13.3150 -13.3043 -13.3043 -13.1397 -13.1397 -13.1095 -13.1095 -13.0934 -13.0934 -13.0748 -13.0748 -13.0566 -13.0566 -13.0363 -13.0363 -13.0206 -13.0206 -12.9976 -12.9976 -12.9723 -12.9723 -12.9204 -12.9204 -12.8908 -12.8908 -12.8558 -12.8558 -12.7945 -12.7945 -12.7870 -12.7870 -12.7473 -12.7473 -12.7352 -12.7352 -12.6473 -12.6473 -12.6421 -12.6421 4.7263 4.7263 5.3270 5.3270 8.1958 8.1958 8.5922 8.5922 8.6745 8.6745 8.8982 8.8982 9.0432 9.0432 9.1686 9.1686 10.9619 10.9619 11.2114 11.2114 11.3343 11.3343 11.3908 11.3908 11.6303 11.6303 12.4206 12.4206 12.8019 12.8019 12.9763 12.9763 13.0864 13.0864 13.2589 13.2589 13.3179 13.3179 13.4420 13.4420 13.7453 13.7453 13.8054 13.8054 13.9219 13.9219 14.1367 14.1367 14.1740 14.1740 14.3399 14.3399 14.6543 14.6543 14.6962 14.6962 14.9992 14.9992 15.0645 15.0645 15.3293 15.3293 15.5628 15.5628 15.6545 15.6545 15.8479 15.8479 15.9440 15.9440 16.0614 16.0614 16.1298 16.1298 16.4263 16.4263 16.7382 16.7382 17.1161 17.1161 17.2096 17.2096 17.2902 17.2902 17.4275 17.4275 17.6096 17.6096 17.6835 17.6835 17.7579 17.7579 17.8620 17.8620 18.1567 18.1567 18.3806 18.3806 18.4042 18.4042 18.7414 18.7414 18.8297 18.8297 19.1309 19.1309 19.2257 19.2257 19.6870 19.6870 20.0120 20.0120 20.0784 20.0784 20.1268 20.1268 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 1.0000 1.0000 1.0000 1.0000 0.8520 0.8520 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 17.4513 ev ! total energy = -1277.76664164 Ry Harris-Foulkes estimate = -1277.76664165 Ry estimated scf accuracy < 2.9E-09 Ry The total energy is the sum of the following terms: one-electron contribution = -204.44941996 Ry hartree contribution = 195.22830212 Ry xc contribution = -234.21074435 Ry ewald contribution = -1034.33452639 Ry smearing contrib. (-TS) = -0.00025307 Ry convergence has been achieved in 10 iterations Writing output data file Nb5Si3P.save init_run : 7.30s CPU 7.48s WALL ( 1 calls) electrons : 190.86s CPU 192.24s WALL ( 1 calls) Called by init_run: wfcinit : 6.79s CPU 6.88s WALL ( 1 calls) potinit : 0.03s CPU 0.04s WALL ( 1 calls) Called by electrons: c_bands : 167.68s CPU 168.85s WALL ( 11 calls) sum_band : 20.81s CPU 20.97s WALL ( 11 calls) v_of_rho : 0.07s CPU 0.07s WALL ( 11 calls) v_h : 0.00s CPU 0.01s WALL ( 11 calls) v_xc : 0.07s CPU 0.06s WALL ( 11 calls) newd : 2.38s CPU 2.42s WALL ( 11 calls) mix_rho : 0.05s CPU 0.06s WALL ( 11 calls) Called by c_bands: init_us_2 : 0.17s CPU 0.17s WALL ( 276 calls) cegterg : 163.98s CPU 165.06s WALL ( 132 calls) Called by sum_band: sum_band:bec : 3.14s CPU 3.15s WALL ( 132 calls) addusdens : 0.85s CPU 0.86s WALL ( 11 calls) Called by *egterg: h_psi : 92.07s CPU 93.06s WALL ( 647 calls) s_psi : 13.78s CPU 13.79s WALL ( 647 calls) g_psi : 0.07s CPU 0.08s WALL ( 503 calls) cdiaghg : 50.10s CPU 50.21s WALL ( 623 calls) cegterg:over : 5.96s CPU 5.99s WALL ( 503 calls) cegterg:upda : 3.58s CPU 3.57s WALL ( 503 calls) cegterg:last : 1.44s CPU 1.44s WALL ( 132 calls) cdiaghg:chol : 2.16s CPU 2.15s WALL ( 623 calls) cdiaghg:inve : 1.86s CPU 1.77s WALL ( 623 calls) cdiaghg:para : 3.68s CPU 3.71s WALL ( 1246 calls) Called by h_psi: h_psi:vloc : 71.18s CPU 72.22s WALL ( 647 calls) h_psi:vnl : 20.74s CPU 20.72s WALL ( 647 calls) add_vuspsi : 11.06s CPU 11.06s WALL ( 647 calls) General routines calbec : 13.14s CPU 13.11s WALL ( 779 calls) fft : 0.22s CPU 0.21s WALL ( 335 calls) ffts : 0.04s CPU 0.04s WALL ( 88 calls) fftw : 81.86s CPU 82.94s WALL ( 340164 calls) interpolate : 0.10s CPU 0.10s WALL ( 88 calls) Parallel routines fft_scatter : 58.08s CPU 58.54s WALL ( 340587 calls) PWSCF : 3m27.25s CPU 3m31.27s WALL This run was terminated on: 8:12:31 1Feb2017 =------------------------------------------------------------------------------= JOB DONE. =------------------------------------------------------------------------------=