Program PWSCF v.5.3.0 (svn rev. 11974) starts on 1Feb2017 at 1:59:55 This program is part of the open-source Quantum ESPRESSO suite for quantum simulation of materials; please cite "P. Giannozzi et al., J. Phys.:Condens. Matter 21 395502 (2009); URL http://www.quantum-espresso.org", in publications or presentations arising from this work. More details at http://www.quantum-espresso.org/quote Parallel version (MPI), running on 72 processors R & G space division: proc/nbgrp/npool/nimage = 72 Waiting for input... Reading input from standard input Current dimensions of program PWSCF are: Max number of different atomic species (ntypx) = 10 Max number of k-points (npk) = 40000 Max angular momentum in pseudopotentials (lmaxx) = 3 file Nb.rel-pbe-spn-rrkjus_psl.1.0.0.UPF: wavefunction(s) 4S 4P 4P renormalized file I.rel-pbe-n-rrkjus_psl.1.0.0.UPF: wavefunction(s) 5S 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 45 33 9 1913 1159 169 Max 46 34 10 1920 1181 174 Sum 3295 2383 661 137997 84311 12293 bravais-lattice index = 14 lattice parameter (alat) = 13.3982 a.u. unit-cell volume = 1874.3051 (a.u.)^3 number of atoms/cell = 8 number of atomic types = 2 number of electrons = 68.00 number of Kohn-Sham states= 82 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)= 13.398157 celldm(2)= 1.000000 celldm(3)= 0.899859 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 0.899859 ) 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 1.111285 ) 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 I read from file: /users/gautes/Pseudo/I.rel-pbe-n-rrkjus_psl.1.0.0.UPF MD5 check sum: 7c65668ffc3f6431347fa26e98076fd5 Pseudo is Ultrasoft + core correction, Zval = 7.0 Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9656 Using radial grid of 1247 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) I 7.00 126.90450 I( 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 ) ( 0.4499295 ) 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 ) ( 0.4499295 ) 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 ) ( 0.4499295 ) 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 ) ( 0.4499295 ) 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 ) ( 0.4499295 ) 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 ) ( 0.4499295 ) 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 ) ( 0.4499295 ) 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 ) ( 0.4499295 ) 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 ) ( 0.4499295 ) 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 ) ( 0.4499295 ) 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 ) ( 0.4499295 ) 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 ) ( 0.4499295 ) 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 = 0.0156250 k( 2) = ( 0.0000000 0.0000000 0.2778213), wk = 0.0312500 k( 3) = ( 0.0000000 0.0000000 -0.5556426), wk = 0.0156250 k( 4) = ( 0.0000000 0.2886751 -0.0000000), wk = 0.0937500 k( 5) = ( 0.0000000 0.2886751 0.2778213), wk = 0.1875000 k( 6) = ( 0.0000000 0.2886751 -0.5556426), wk = 0.0937500 k( 7) = ( 0.0000000 -0.5773503 0.0000000), wk = 0.0468750 k( 8) = ( 0.0000000 -0.5773503 0.2778213), wk = 0.0937500 k( 9) = ( 0.0000000 -0.5773503 -0.5556426), wk = 0.0468750 k( 10) = ( 0.2500000 0.4330127 -0.0000000), wk = 0.0937500 k( 11) = ( 0.2500000 0.4330127 0.2778213), wk = 0.1875000 k( 12) = ( 0.2500000 0.4330127 -0.5556426), wk = 0.0937500 cryst. coord. k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0156250 k( 2) = ( 0.0000000 0.0000000 0.2500000), wk = 0.0312500 k( 3) = ( 0.0000000 0.0000000 -0.5000000), wk = 0.0156250 k( 4) = ( 0.0000000 0.2500000 0.0000000), wk = 0.0937500 k( 5) = ( 0.0000000 0.2500000 0.2500000), wk = 0.1875000 k( 6) = ( 0.0000000 0.2500000 -0.5000000), wk = 0.0937500 k( 7) = ( 0.0000000 -0.5000000 -0.0000000), wk = 0.0468750 k( 8) = ( 0.0000000 -0.5000000 0.2500000), wk = 0.0937500 k( 9) = ( 0.0000000 -0.5000000 -0.5000000), wk = 0.0468750 k( 10) = ( 0.2500000 0.2500000 0.0000000), wk = 0.0937500 k( 11) = ( 0.2500000 0.2500000 0.2500000), wk = 0.1875000 k( 12) = ( 0.2500000 0.2500000 -0.5000000), wk = 0.0937500 Dense grid: 137997 G-vectors FFT dimensions: ( 72, 72, 64) Smooth grid: 84311 G-vectors FFT dimensions: ( 60, 60, 54) Largest allocated arrays est. size (Mb) dimensions Kohn-Sham Wavefunctions 0.38 Mb ( 304, 82) NL pseudopotentials 0.63 Mb ( 152, 272) Each V/rho on FFT grid 0.08 Mb ( 5184) Each G-vector array 0.01 Mb ( 1918) G-vector shells 0.01 Mb ( 974) Largest temporary arrays est. size (Mb) dimensions Auxiliary wavefunctions 1.52 Mb ( 304, 328) Each subspace H/S matrix 0.04 Mb ( 54, 54) Each matrix 0.68 Mb ( 272, 2, 82) Arrays for rho mixing 0.63 Mb ( 5184, 8) Initial potential from superposition of free atoms starting charge 67.99687, renormalised to 68.00000 Starting wfc are 100 randomized atomic wfcs total cpu time spent up to now is 4.0 secs per-process dynamical memory: 51.2 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 = 8.29E-04, avg # of iterations = 1.5 total cpu time spent up to now is 10.5 secs total energy = -436.22993343 Ry Harris-Foulkes estimate = -436.71373933 Ry estimated scf accuracy < 0.59657413 Ry iteration # 2 ecut= 48.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 8.77E-04, avg # of iterations = 4.2 total cpu time spent up to now is 15.5 secs total energy = -436.13354722 Ry Harris-Foulkes estimate = -437.44617219 Ry estimated scf accuracy < 4.02581749 Ry iteration # 3 ecut= 48.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 8.77E-04, avg # of iterations = 4.2 total cpu time spent up to now is 20.4 secs total energy = -436.62157442 Ry Harris-Foulkes estimate = -436.63047402 Ry estimated scf accuracy < 0.02898834 Ry iteration # 4 ecut= 48.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 4.26E-05, avg # of iterations = 2.8 total cpu time spent up to now is 24.2 secs total energy = -436.62735993 Ry Harris-Foulkes estimate = -436.62821308 Ry estimated scf accuracy < 0.00211870 Ry iteration # 5 ecut= 48.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.12E-06, avg # of iterations = 3.3 total cpu time spent up to now is 28.7 secs total energy = -436.62793980 Ry Harris-Foulkes estimate = -436.62803640 Ry estimated scf accuracy < 0.00032085 Ry iteration # 6 ecut= 48.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 4.72E-07, avg # of iterations = 2.2 total cpu time spent up to now is 32.1 secs total energy = -436.62798870 Ry Harris-Foulkes estimate = -436.62799112 Ry estimated scf accuracy < 0.00000594 Ry iteration # 7 ecut= 48.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 8.74E-09, avg # of iterations = 3.7 total cpu time spent up to now is 36.6 secs total energy = -436.62799173 Ry Harris-Foulkes estimate = -436.62799197 Ry estimated scf accuracy < 0.00000113 Ry iteration # 8 ecut= 48.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.66E-09, avg # of iterations = 2.1 total cpu time spent up to now is 40.0 secs total energy = -436.62799190 Ry Harris-Foulkes estimate = -436.62799191 Ry estimated scf accuracy < 0.00000002 Ry iteration # 9 ecut= 48.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.86E-11, avg # of iterations = 4.3 total cpu time spent up to now is 44.9 secs End of self-consistent calculation k = 0.0000 0.0000 0.0000 ( 10521 PWs) bands (ev): -48.9741 -48.9741 -48.9428 -48.9428 -26.5988 -26.5988 -26.5254 -26.5254 -24.5714 -24.5714 -24.5185 -24.5185 -24.4572 -24.4572 -24.3133 -24.3133 -7.6188 -7.6188 -6.6541 -6.6541 -6.6531 -6.6531 -6.5225 -6.5225 -6.5106 -6.5106 -6.4996 -6.4996 0.6599 0.6599 0.8011 0.8011 1.1803 1.1803 1.6236 1.6236 2.3539 2.3539 2.3683 2.3683 2.5783 2.5783 2.6440 2.6440 3.1088 3.1088 3.1177 3.1177 3.1201 3.1201 3.2772 3.2772 3.3442 3.3442 3.5350 3.5350 4.1586 4.1586 4.2803 4.2803 5.0672 5.0672 5.3358 5.3358 5.5093 5.5093 6.9486 6.9486 6.9545 6.9545 7.2246 7.2246 7.3259 7.3259 8.1459 8.1459 8.2048 8.2048 8.5581 8.5581 9.3523 9.3523 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 0.0013 0.0013 0.0008 0.0008 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.0000 0.2778 ( 10509 PWs) bands (ev): -48.9694 -48.9694 -48.9474 -48.9474 -26.5862 -26.5862 -26.5343 -26.5343 -24.5371 -24.5371 -24.5096 -24.5096 -24.4662 -24.4662 -24.3545 -24.3545 -7.4799 -7.4799 -6.7042 -6.7042 -6.6322 -6.6322 -6.6285 -6.6285 -6.5394 -6.5394 -6.5199 -6.5199 0.9097 0.9097 1.2462 1.2462 1.2854 1.2854 1.7281 1.7281 1.9557 1.9557 2.1735 2.1735 2.2508 2.2508 2.7541 2.7541 2.7581 2.7581 3.0548 3.0548 3.0733 3.0733 3.1496 3.1496 3.7423 3.7423 3.8634 3.8634 4.0647 4.0647 4.1547 4.1547 4.7770 4.7770 5.2370 5.2370 5.8000 5.8000 6.8508 6.8508 6.9030 6.9030 7.1758 7.1758 7.2502 7.2502 7.9388 7.9388 8.6658 8.6658 8.6706 8.6706 9.5162 9.5163 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 0.6333 0.6333 0.0359 0.0359 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 0.0000-0.5556 ( 10550 PWs) bands (ev): -48.9585 -48.9585 -48.9585 -48.9585 -26.5585 -26.5585 -26.5585 -26.5585 -24.4880 -24.4880 -24.4880 -24.4880 -24.4492 -24.4492 -24.4492 -24.4492 -7.1179 -7.1179 -7.1179 -7.1179 -6.5837 -6.5837 -6.5837 -6.5837 -6.5720 -6.5720 -6.5720 -6.5720 1.5117 1.5117 1.5117 1.5117 1.5490 1.5490 1.5490 1.5490 1.9657 1.9657 1.9657 1.9657 2.3527 2.3527 2.3527 2.3527 2.8272 2.8272 2.8272 2.8272 2.8521 2.8521 2.8521 2.8521 3.5074 3.5074 3.5074 3.5074 4.5068 4.5068 4.5068 4.5068 4.8778 4.8778 4.8778 4.8778 6.6910 6.6910 6.6910 6.6910 6.9355 6.9355 6.9355 6.9355 7.0199 7.0199 7.0199 7.0199 9.5344 9.5344 9.5344 9.5345 9.5775 9.5775 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 0.0034 0.0034 0.0034 0.0034 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 ( 10520 PWs) bands (ev): -48.9740 -48.9740 -48.9429 -48.9429 -26.5989 -26.5989 -26.5254 -26.5254 -24.5714 -24.5714 -24.5185 -24.5185 -24.4572 -24.4572 -24.3134 -24.3134 -7.5232 -7.5232 -6.7112 -6.7112 -6.6643 -6.6643 -6.5956 -6.5956 -6.5503 -6.5503 -6.4591 -6.4591 0.7775 0.7775 0.9370 0.9370 1.2923 1.2923 1.7458 1.7458 2.2424 2.2424 2.3588 2.3588 2.6092 2.6092 2.7455 2.7455 2.8527 2.8527 3.0111 3.0111 3.1147 3.1147 3.2276 3.2276 3.4324 3.4324 3.5793 3.5793 3.8518 3.8518 4.5954 4.5954 4.7641 4.7641 5.1980 5.1980 5.2644 5.2644 6.9212 6.9212 6.9496 6.9496 7.0204 7.0204 7.3029 7.3029 8.2070 8.2070 8.5904 8.5904 8.8858 8.8858 9.4665 9.4665 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 0.0097 0.0097 0.0012 0.0012 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 0.2778 ( 10518 PWs) bands (ev): -48.9694 -48.9694 -48.9474 -48.9474 -26.5862 -26.5862 -26.5344 -26.5344 -24.5371 -24.5371 -24.5096 -24.5096 -24.4663 -24.4663 -24.3546 -24.3546 -7.3903 -7.3903 -6.6901 -6.6901 -6.6850 -6.6850 -6.6225 -6.6225 -6.5984 -6.5984 -6.5516 -6.5516 0.9511 0.9511 1.2508 1.2508 1.3978 1.3978 1.7270 1.7270 1.8920 1.8920 2.1968 2.1968 2.3639 2.3639 2.6718 2.6718 2.8141 2.8141 2.8878 2.8878 3.1325 3.1325 3.4076 3.4076 3.6544 3.6544 3.7551 3.7551 4.0528 4.0528 4.3542 4.3542 4.5931 4.5931 4.9726 4.9726 5.9454 5.9454 6.8509 6.8509 6.9179 6.9179 7.0031 7.0031 7.2201 7.2201 8.1176 8.1176 8.5693 8.5693 8.6264 8.6264 9.4751 9.4752 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 0.6311 0.6311 0.0123 0.0123 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 0.2887-0.5556 ( 10546 PWs) bands (ev): -48.9585 -48.9585 -48.9585 -48.9585 -26.5585 -26.5585 -26.5585 -26.5585 -24.4880 -24.4880 -24.4880 -24.4880 -24.4492 -24.4492 -24.4492 -24.4492 -7.0478 -7.0478 -7.0476 -7.0476 -6.6376 -6.6376 -6.6344 -6.6344 -6.6030 -6.6030 -6.6000 -6.6000 1.2943 1.2943 1.2980 1.2980 1.5759 1.5759 1.5821 1.5821 2.1237 2.1237 2.1447 2.1447 2.2867 2.2867 2.3317 2.3317 2.7248 2.7248 2.8477 2.8477 2.9635 2.9635 3.0165 3.0165 3.8285 3.8285 3.8357 3.8357 4.3802 4.3802 4.4379 4.4379 4.7323 4.7323 4.7655 4.7655 6.7204 6.7204 6.7534 6.7534 6.8726 6.8726 6.9283 6.9283 7.0941 7.0941 7.1230 7.1230 9.0607 9.0607 9.0906 9.0906 9.3443 9.3446 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 0.9996 0.9996 0.2584 0.2584 0.0058 0.0058 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 ( 10564 PWs) bands (ev): -48.9741 -48.9741 -48.9431 -48.9431 -26.5989 -26.5989 -26.5254 -26.5254 -24.5715 -24.5715 -24.5185 -24.5185 -24.4572 -24.4572 -24.3134 -24.3134 -7.3879 -7.3879 -6.8501 -6.8501 -6.6360 -6.6360 -6.6284 -6.6284 -6.6280 -6.6280 -6.4179 -6.4179 0.8300 0.8300 1.1209 1.1209 1.5778 1.5778 2.0485 2.0485 2.1999 2.1999 2.2132 2.2132 2.4594 2.4594 2.7430 2.7430 2.7526 2.7526 2.9936 2.9936 3.0100 3.0100 3.0113 3.0113 3.0421 3.0421 3.6890 3.6890 4.1345 4.1345 4.4264 4.4264 4.9299 4.9299 5.0480 5.0480 5.1900 5.1900 6.5986 6.5986 6.9411 6.9411 6.9424 6.9424 7.2768 7.2768 8.2047 8.2047 9.0307 9.0307 9.2381 9.2381 9.4605 9.4605 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 0.0023 0.0023 0.0021 0.0021 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 0.2778 ( 10522 PWs) bands (ev): -48.9694 -48.9694 -48.9475 -48.9475 -26.5862 -26.5862 -26.5344 -26.5344 -24.5371 -24.5371 -24.5096 -24.5096 -24.4663 -24.4663 -24.3546 -24.3546 -7.2612 -7.2612 -6.8159 -6.8159 -6.6589 -6.6589 -6.6316 -6.6316 -6.6284 -6.6284 -6.5757 -6.5757 0.9577 0.9577 1.3238 1.3238 1.6598 1.6598 1.6952 1.6952 1.8333 1.8333 2.2197 2.2197 2.4033 2.4033 2.4710 2.4710 2.7116 2.7116 2.9099 2.9099 3.2481 3.2481 3.3187 3.3187 3.6234 3.6234 3.7859 3.7859 4.1015 4.1015 4.3915 4.3915 4.6768 4.6768 4.8995 4.8995 5.9456 5.9456 6.6575 6.6575 6.8519 6.8519 6.9542 6.9542 7.2025 7.2025 8.2048 8.2048 8.7332 8.7332 8.7882 8.7882 9.4856 9.4857 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 0.6148 0.6148 0.0009 0.0009 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000-0.5774-0.5556 ( 10516 PWs) bands (ev): -48.9584 -48.9584 -48.9584 -48.9584 -26.5584 -26.5584 -26.5584 -26.5584 -24.4880 -24.4880 -24.4880 -24.4880 -24.4492 -24.4492 -24.4492 -24.4492 -6.9376 -6.9376 -6.9376 -6.9376 -6.7353 -6.7353 -6.7353 -6.7353 -6.6241 -6.6241 -6.6241 -6.6241 1.2327 1.2327 1.2327 1.2327 1.6661 1.6661 1.6661 1.6661 1.8402 1.8402 1.8402 1.8402 2.5325 2.5325 2.5325 2.5325 2.8028 2.8028 2.8028 2.8028 3.0679 3.0679 3.0679 3.0679 4.0317 4.0317 4.0317 4.0317 4.4774 4.4774 4.4774 4.4774 4.6622 4.6622 4.6622 4.6622 6.6964 6.6964 6.6964 6.6964 6.9498 6.9498 6.9498 6.9498 7.1123 7.1123 7.1123 7.1123 8.7865 8.7865 8.7865 8.7865 9.0958 9.0958 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 0.0012 0.0012 0.0012 0.0012 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 ( 10535 PWs) bands (ev): -48.9740 -48.9740 -48.9429 -48.9429 -26.5989 -26.5989 -26.5254 -26.5254 -24.5714 -24.5714 -24.5185 -24.5185 -24.4572 -24.4572 -24.3134 -24.3134 -7.3913 -7.3913 -6.7890 -6.7890 -6.7509 -6.7509 -6.6255 -6.6255 -6.5690 -6.5690 -6.4230 -6.4230 0.9677 0.9677 1.1163 1.1163 1.4110 1.4110 2.0065 2.0065 2.1176 2.1176 2.2325 2.2325 2.4586 2.4586 2.5820 2.5820 2.7440 2.7440 2.9503 2.9503 2.9838 2.9838 3.3348 3.3348 3.3783 3.3783 3.6065 3.6065 4.0641 4.0641 4.3143 4.3143 4.8909 4.8909 4.9855 4.9855 5.2045 5.2045 6.7968 6.7968 6.9439 6.9439 6.9505 6.9505 7.1118 7.1118 8.5064 8.5064 8.7513 8.7513 9.1940 9.1940 9.8173 9.8175 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9891 0.9891 0.0018 0.0018 0.0011 0.0011 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 0.2778 ( 10526 PWs) bands (ev): -48.9695 -48.9695 -48.9475 -48.9475 -26.5862 -26.5862 -26.5344 -26.5344 -24.5371 -24.5371 -24.5096 -24.5096 -24.4663 -24.4663 -24.3546 -24.3546 -7.2655 -7.2655 -6.7613 -6.7613 -6.7225 -6.7225 -6.6567 -6.6567 -6.5940 -6.5940 -6.5721 -6.5721 1.0486 1.0486 1.3836 1.3836 1.4658 1.4658 1.7149 1.7149 1.8328 1.8328 2.0901 2.0901 2.3838 2.3838 2.6312 2.6312 2.7610 2.7610 2.8718 2.8718 3.1870 3.1870 3.3544 3.3544 3.6405 3.6405 3.7779 3.7779 4.1709 4.1709 4.3435 4.3435 4.6336 4.6336 4.9461 4.9461 5.9523 5.9523 6.7975 6.7975 6.8837 6.8837 6.9346 6.9346 7.0703 7.0703 8.2851 8.2851 8.5428 8.5428 8.7322 8.7322 9.4603 9.4603 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 0.9886 0.9886 0.1335 0.1335 0.0036 0.0036 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500 0.4330-0.5556 ( 10506 PWs) bands (ev): -48.9584 -48.9584 -48.9584 -48.9584 -26.5584 -26.5584 -26.5584 -26.5584 -24.4880 -24.4880 -24.4880 -24.4880 -24.4492 -24.4492 -24.4492 -24.4492 -6.9458 -6.9458 -6.9458 -6.9458 -6.6956 -6.6956 -6.6956 -6.6956 -6.6559 -6.6559 -6.6559 -6.6559 1.3318 1.3318 1.3318 1.3318 1.5552 1.5552 1.5552 1.5552 1.8142 1.8142 1.8142 1.8142 2.5794 2.5794 2.5794 2.5794 2.7834 2.7834 2.7834 2.7834 3.0579 3.0579 3.0579 3.0579 4.0426 4.0426 4.0426 4.0426 4.4770 4.4770 4.4770 4.4770 4.6823 4.6823 4.6823 4.6823 6.7762 6.7762 6.7762 6.7762 6.8622 6.8622 6.8622 6.8622 7.1090 7.1090 7.1090 7.1090 8.8332 8.8332 8.8332 8.8332 9.1112 9.1112 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 0.9976 0.9976 0.9976 0.9976 0.4281 0.4281 0.4281 0.4281 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 the Fermi energy is 6.8582 ev ! total energy = -436.62799191 Ry Harris-Foulkes estimate = -436.62799191 Ry estimated scf accuracy < 1.0E-09 Ry The total energy is the sum of the following terms: one-electron contribution = -194.65011589 Ry hartree contribution = 120.21276322 Ry xc contribution = -132.09587043 Ry ewald contribution = -230.09372924 Ry smearing contrib. (-TS) = -0.00103957 Ry convergence has been achieved in 9 iterations Writing output data file NbI3.save init_run : 1.80s CPU 1.87s WALL ( 1 calls) electrons : 40.40s CPU 40.95s WALL ( 1 calls) Called by init_run: wfcinit : 1.26s CPU 1.29s WALL ( 1 calls) potinit : 0.03s CPU 0.03s WALL ( 1 calls) Called by electrons: c_bands : 33.63s CPU 34.03s WALL ( 10 calls) sum_band : 5.65s CPU 5.75s WALL ( 10 calls) v_of_rho : 0.05s CPU 0.05s WALL ( 10 calls) v_h : 0.00s CPU 0.00s WALL ( 10 calls) v_xc : 0.05s CPU 0.04s WALL ( 10 calls) newd : 1.11s CPU 1.13s WALL ( 10 calls) mix_rho : 0.03s CPU 0.03s WALL ( 10 calls) Called by c_bands: init_us_2 : 0.05s CPU 0.08s WALL ( 252 calls) cegterg : 32.22s CPU 32.58s WALL ( 120 calls) Called by sum_band: sum_band:bec : 1.09s CPU 1.09s WALL ( 120 calls) addusdens : 0.52s CPU 0.52s WALL ( 10 calls) Called by *egterg: h_psi : 21.29s CPU 21.56s WALL ( 496 calls) s_psi : 2.25s CPU 2.18s WALL ( 496 calls) g_psi : 0.02s CPU 0.03s WALL ( 364 calls) cdiaghg : 7.13s CPU 7.10s WALL ( 472 calls) cegterg:over : 1.09s CPU 1.10s WALL ( 364 calls) cegterg:upda : 0.68s CPU 0.74s WALL ( 364 calls) cegterg:last : 0.24s CPU 0.28s WALL ( 120 calls) cdiaghg:chol : 0.27s CPU 0.32s WALL ( 472 calls) cdiaghg:inve : 0.20s CPU 0.21s WALL ( 472 calls) cdiaghg:para : 0.38s CPU 0.42s WALL ( 944 calls) Called by h_psi: h_psi:vloc : 17.88s CPU 18.22s WALL ( 496 calls) h_psi:vnl : 3.34s CPU 3.29s WALL ( 496 calls) add_vuspsi : 1.72s CPU 1.78s WALL ( 496 calls) General routines calbec : 2.20s CPU 2.07s WALL ( 616 calls) fft : 0.11s CPU 0.11s WALL ( 304 calls) ffts : 0.01s CPU 0.02s WALL ( 80 calls) fftw : 20.41s CPU 20.82s WALL ( 125640 calls) interpolate : 0.05s CPU 0.05s WALL ( 80 calls) Parallel routines fft_scatter : 12.66s CPU 13.22s WALL ( 126024 calls) PWSCF : 46.28s CPU 47.77s WALL This run was terminated on: 2: 0:42 1Feb2017 =------------------------------------------------------------------------------= JOB DONE. =------------------------------------------------------------------------------=