Program PWSCF v.5.3.0 (svn rev. 11974) starts on 5Jan2017 at 20:55:32 This program is part of the open-source Quantum ESPRESSO suite for quantum simulation of materials; please cite "P. Giannozzi et al., J. Phys.:Condens. Matter 21 395502 (2009); URL http://www.quantum-espresso.org", in publications or presentations arising from this work. More details at http://www.quantum-espresso.org/quote Parallel version (MPI), running on 36 processors R & G space division: proc/nbgrp/npool/nimage = 36 Waiting for input... Reading input from standard input Current dimensions of program PWSCF are: Max number of different atomic species (ntypx) = 10 Max number of k-points (npk) = 40000 Max angular momentum in pseudopotentials (lmaxx) = 3 file Nb.rel-pbe-spn-rrkjus_psl.1.0.0.UPF: wavefunction(s) 4S 4P 4P renormalized Subspace diagonalization in iterative solution of the eigenvalue problem: one sub-group per k-point group (pool) will be used scalapack distributed-memory algorithm (size of sub-group: 4* 4 procs) Parallelization info -------------------- sticks: dense smooth PW G-vecs: dense smooth PW Min 19 11 3 1543 715 113 Max 20 12 4 1565 734 134 Sum 685 421 121 55933 26109 4373 bravais-lattice index = 14 lattice parameter (alat) = 5.5898 a.u. unit-cell volume = 576.4518 (a.u.)^3 number of atoms/cell = 4 number of atomic types = 2 number of electrons = 36.00 number of Kohn-Sham states= 44 kinetic-energy cutoff = 48.0000 Ry charge density cutoff = 321.0000 Ry convergence threshold = 1.0E-08 mixing beta = 0.7000 number of iterations used = 8 plain mixing Exchange-correlation = PBE ( 1 4 3 4 0 0) Non magnetic calculation with spin-orbit celldm(1)= 5.589809 celldm(2)= 1.000000 celldm(3)= 3.811021 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 3.811021 ) reciprocal axes: (cart. coord. in units 2 pi/alat) b(1) = ( 1.000000 0.577350 -0.000000 ) b(2) = ( 0.000000 1.154701 -0.000000 ) b(3) = ( 0.000000 0.000000 0.262397 ) PseudoPot. # 1 for Nb read from file: /users/gautes/Pseudo/Nb.rel-pbe-spn-rrkjus_psl.1.0.0.UPF MD5 check sum: c1e153ab096482f446ae869583c6ae55 Pseudo is Ultrasoft + core correction, Zval = 13.0 Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9656 Using radial grid of 1227 points, 10 beta functions with: l(1) = 0 l(2) = 0 l(3) = 1 l(4) = 1 l(5) = 1 l(6) = 1 l(7) = 2 l(8) = 2 l(9) = 2 l(10) = 2 Q(r) pseudized with 0 coefficients PseudoPot. # 2 for N read from file: /users/gautes/Pseudo/N.rel-pbe-n-rrkjus_psl.1.0.0.UPF MD5 check sum: e87e56825df8daeb07642eb4d268bcfd Pseudo is Ultrasoft + core correction, Zval = 5.0 Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9656 Using radial grid of 1085 points, 6 beta functions with: l(1) = 0 l(2) = 0 l(3) = 1 l(4) = 1 l(5) = 1 l(6) = 1 Q(r) pseudized with 0 coefficients atomic species valence mass pseudopotential Nb 13.00 92.90640 Nb( 1.00) N 5.00 14.00670 N( 1.00) 12 Sym. Ops., with inversion, found (note: 12 additional sym.ops. were found but ignored their fractional translations are incommensurate with FFT grid) 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 [1,0,0] cryst. s( 2) = ( 1 0 0 ) ( -1 -1 0 ) ( 0 0 -1 ) cart. s( 2) = ( 1.0000000 0.0000000 -0.0000000 ) ( 0.0000000 -1.0000000 0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) isym = 3 120 deg rotation - cryst. axis [0,0,1] cryst. s( 3) = ( 0 1 0 ) ( -1 -1 0 ) ( 0 0 1 ) cart. s( 3) = ( -0.5000000 -0.8660254 0.0000000 ) ( 0.8660254 -0.5000000 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) isym = 4 120 deg rotation - cryst. axis [0,0,-1] cryst. s( 4) = ( -1 -1 0 ) ( 1 0 0 ) ( 0 0 1 ) cart. s( 4) = ( -0.5000000 0.8660254 -0.0000000 ) ( -0.8660254 -0.5000000 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) isym = 5 180 deg rotation - cryst. axis [0,1,0] cryst. s( 5) = ( -1 -1 0 ) ( 0 1 0 ) ( 0 0 -1 ) cart. s( 5) = ( -0.5000000 -0.8660254 0.0000000 ) ( -0.8660254 0.5000000 -0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) isym = 6 180 deg rotation - cryst. axis [1,1,0] cryst. s( 6) = ( 0 1 0 ) ( 1 0 0 ) ( 0 0 -1 ) cart. s( 6) = ( -0.5000000 0.8660254 -0.0000000 ) ( 0.8660254 0.5000000 -0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) isym = 7 inversion cryst. s( 7) = ( -1 0 0 ) ( 0 -1 0 ) ( 0 0 -1 ) cart. s( 7) = ( -1.0000000 0.0000000 0.0000000 ) ( 0.0000000 -1.0000000 0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) isym = 8 inv. 180 deg rotation - cart. axis [1,0,0] cryst. s( 8) = ( -1 0 0 ) ( 1 1 0 ) ( 0 0 1 ) cart. s( 8) = ( -1.0000000 -0.0000000 0.0000000 ) ( 0.0000000 1.0000000 -0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) isym = 9 inv. 120 deg rotation - cryst. axis [0,0,1] cryst. s( 9) = ( 0 -1 0 ) ( 1 1 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 inv. 120 deg rotation - cryst. axis [0,0,-1] cryst. s(10) = ( 1 1 0 ) ( -1 0 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 inv. 180 deg rotation - cryst. axis [0,1,0] cryst. s(11) = ( 1 1 0 ) ( 0 -1 0 ) ( 0 0 1 ) cart. s(11) = ( 0.5000000 0.8660254 -0.0000000 ) ( 0.8660254 -0.5000000 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) isym = 12 inv. 180 deg rotation - cryst. axis [1,1,0] cryst. s(12) = ( 0 -1 0 ) ( -1 0 0 ) ( 0 0 1 ) cart. s(12) = ( 0.5000000 -0.8660254 0.0000000 ) ( -0.8660254 -0.5000000 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) double point group D_3d (-3m) there are 12 classes and 6 irreducible representations the character table: E -E 2C3 -2C3 3C2' -3C2' i -i 2S6 -2S6 3s_v -3s_v G_4+ 2.00 -2.00 1.00 -1.00 0.00 0.00 2.00 -2.00 1.00 -1.00 0.00 0.00 G_5+ 1.00 -1.00 -1.00 1.00 0.00 0.00 1.00 -1.00 -1.00 1.00 0.00 0.00 G_6+ 1.00 -1.00 -1.00 1.00 0.00 0.00 1.00 -1.00 -1.00 1.00 0.00 0.00 G_4- 2.00 -2.00 1.00 -1.00 0.00 0.00 -2.00 2.00 -1.00 1.00 0.00 0.00 G_5- 1.00 -1.00 -1.00 1.00 0.00 0.00 -1.00 1.00 1.00 -1.00 0.00 0.00 G_6- 1.00 -1.00 -1.00 1.00 0.00 0.00 -1.00 1.00 1.00 -1.00 0.00 0.00 imaginary part E -E 2C3 -2C3 3C2' -3C2' i -i 2S6 -2S6 3s_v -3s_v G_4+ 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 G_5+ 0.00 0.00 0.00 0.00 1.00 -1.00 0.00 0.00 0.00 0.00 1.00 -1.00 G_6+ 0.00 0.00 0.00 0.00 -1.00 1.00 0.00 0.00 0.00 0.00 -1.00 1.00 G_4- 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 G_5- 0.00 0.00 0.00 0.00 1.00 -1.00 0.00 0.00 0.00 0.00 -1.00 1.00 G_6- 0.00 0.00 0.00 0.00 -1.00 1.00 0.00 0.00 0.00 0.00 1.00 -1.00 the symmetry operations in each class and the name of the first element: E 1 identity -E -1 identity E 2C3 3 4 120 deg rotation - cryst. axis [0,0,1] -2C3 -3 -4 120 deg rotation - cryst. axis [0,0,1] E 3C2' 2 5 -6 180 deg rotation - cart. axis [1,0,0] 3C2' 6 -5 -2 180 deg rotation - cryst. axis [1,1,0] i 7 inversion -i -7 inversion E 2S6 9 10 inv. 120 deg rotation - cryst. axis [0,0,1] -2S6 -9 -10 inv. 120 deg rotation - cryst. axis [0,0,1] E 3s_v 8 11 -12 inv. 180 deg rotation - cart. axis [1,0,0] 3s_v 12 -11 -8 inv. 180 deg rotation - cryst. axis [1,1,0] Cartesian axes number of k points= 31 Fermi-Dirac smearing, width (Ry)= 0.0010 cart. coord. in units 2pi/alat k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0041152 k( 2) = ( 0.0000000 0.0000000 0.0874656), wk = 0.0082305 k( 3) = ( 0.0000000 0.1283001 -0.0000000), wk = 0.0246914 k( 4) = ( 0.0000000 0.1283001 0.0874656), wk = 0.0246914 k( 5) = ( 0.0000000 0.2566001 -0.0000000), wk = 0.0246914 k( 6) = ( 0.0000000 0.2566001 0.0874656), wk = 0.0246914 k( 7) = ( 0.0000000 0.3849002 -0.0000000), wk = 0.0246914 k( 8) = ( 0.0000000 0.3849002 0.0874656), wk = 0.0246914 k( 9) = ( 0.0000000 0.5132002 -0.0000000), wk = 0.0246914 k( 10) = ( 0.0000000 0.5132002 0.0874656), wk = 0.0246914 k( 11) = ( 0.1111111 0.1924501 -0.0000000), wk = 0.0246914 k( 12) = ( 0.1111111 0.1924501 0.0874656), wk = 0.0493827 k( 13) = ( 0.1111111 0.3207501 -0.0000000), wk = 0.0493827 k( 14) = ( 0.1111111 0.3207501 0.0874656), wk = 0.0493827 k( 15) = ( 0.1111111 0.4490502 -0.0000000), wk = 0.0493827 k( 16) = ( 0.1111111 0.4490502 0.0874656), wk = 0.0493827 k( 17) = ( 0.1111111 0.5773503 -0.0000000), wk = 0.0246914 k( 18) = ( 0.1111111 0.5773503 0.0874656), wk = 0.0493827 k( 19) = ( 0.2222222 0.3849002 -0.0000000), wk = 0.0246914 k( 20) = ( 0.2222222 0.3849002 0.0874656), wk = 0.0493827 k( 21) = ( 0.2222222 0.5132002 -0.0000000), wk = 0.0493827 k( 22) = ( 0.2222222 0.5132002 0.0874656), wk = 0.0493827 k( 23) = ( 0.3333333 0.5773503 -0.0000000), wk = 0.0082305 k( 24) = ( 0.3333333 0.5773503 0.0874656), wk = 0.0164609 k( 25) = ( 0.0000000 0.1283001 -0.0874656), wk = 0.0246914 k( 26) = ( 0.0000000 0.2566001 -0.0874656), wk = 0.0246914 k( 27) = ( 0.0000000 0.3849002 -0.0874656), wk = 0.0246914 k( 28) = ( 0.0000000 0.5132002 -0.0874656), wk = 0.0246914 k( 29) = ( -0.1111111 0.3207501 -0.0874656), wk = 0.0493827 k( 30) = ( -0.1111111 0.4490502 -0.0874656), wk = 0.0493827 k( 31) = ( -0.2222222 0.5132002 -0.0874656), wk = 0.0493827 cryst. coord. k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0041152 k( 2) = ( 0.0000000 0.0000000 0.3333333), wk = 0.0082305 k( 3) = ( 0.0000000 0.1111111 0.0000000), wk = 0.0246914 k( 4) = ( 0.0000000 0.1111111 0.3333333), wk = 0.0246914 k( 5) = ( 0.0000000 0.2222222 0.0000000), wk = 0.0246914 k( 6) = ( 0.0000000 0.2222222 0.3333333), wk = 0.0246914 k( 7) = ( 0.0000000 0.3333333 -0.0000000), wk = 0.0246914 k( 8) = ( 0.0000000 0.3333333 0.3333333), wk = 0.0246914 k( 9) = ( 0.0000000 0.4444444 0.0000000), wk = 0.0246914 k( 10) = ( 0.0000000 0.4444444 0.3333333), wk = 0.0246914 k( 11) = ( 0.1111111 0.1111111 0.0000000), wk = 0.0246914 k( 12) = ( 0.1111111 0.1111111 0.3333333), wk = 0.0493827 k( 13) = ( 0.1111111 0.2222222 -0.0000000), wk = 0.0493827 k( 14) = ( 0.1111111 0.2222222 0.3333333), wk = 0.0493827 k( 15) = ( 0.1111111 0.3333333 0.0000000), wk = 0.0493827 k( 16) = ( 0.1111111 0.3333333 0.3333333), wk = 0.0493827 k( 17) = ( 0.1111111 0.4444444 0.0000000), wk = 0.0246914 k( 18) = ( 0.1111111 0.4444444 0.3333333), wk = 0.0493827 k( 19) = ( 0.2222222 0.2222222 0.0000000), wk = 0.0246914 k( 20) = ( 0.2222222 0.2222222 0.3333333), wk = 0.0493827 k( 21) = ( 0.2222222 0.3333333 0.0000000), wk = 0.0493827 k( 22) = ( 0.2222222 0.3333333 0.3333333), wk = 0.0493827 k( 23) = ( 0.3333333 0.3333333 -0.0000000), wk = 0.0082305 k( 24) = ( 0.3333333 0.3333333 0.3333333), wk = 0.0164609 k( 25) = ( 0.0000000 0.1111111 -0.3333333), wk = 0.0246914 k( 26) = ( 0.0000000 0.2222222 -0.3333333), wk = 0.0246914 k( 27) = ( 0.0000000 0.3333333 -0.3333333), wk = 0.0246914 k( 28) = ( 0.0000000 0.4444444 -0.3333333), wk = 0.0246914 k( 29) = ( -0.1111111 0.3333333 -0.3333333), wk = 0.0493827 k( 30) = ( -0.1111111 0.4444444 -0.3333333), wk = 0.0493827 k( 31) = ( -0.2222222 0.5555556 -0.3333333), wk = 0.0493827 Dense grid: 55933 G-vectors FFT dimensions: ( 32, 32, 125) Smooth grid: 26109 G-vectors FFT dimensions: ( 25, 25, 96) Largest allocated arrays est. size (Mb) dimensions Kohn-Sham Wavefunctions 0.14 Mb ( 208, 44) NL pseudopotentials 0.15 Mb ( 104, 96) Each V/rho on FFT grid 0.06 Mb ( 4096) Each G-vector array 0.01 Mb ( 1559) G-vector shells 0.01 Mb ( 745) Largest temporary arrays est. size (Mb) dimensions Auxiliary wavefunctions 0.56 Mb ( 208, 176) Each subspace H/S matrix 0.03 Mb ( 44, 44) Each matrix 0.13 Mb ( 96, 2, 44) Arrays for rho mixing 0.50 Mb ( 4096, 8) Check: negative/imaginary core charge= -0.000004 0.000000 Initial potential from superposition of free atoms starting charge 35.99733, renormalised to 36.00000 Starting wfc are 68 randomized atomic wfcs total cpu time spent up to now is 2.6 secs per-process dynamical memory: 21.2 Mb Self-consistent Calculation iteration # 1 ecut= 48.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.00E-02, avg # of iterations = 1.7 Threshold (ethr) on eigenvalues was too large: Diagonalizing with lowered threshold Davidson diagonalization with overlap ethr = 6.78E-04, avg # of iterations = 1.3 total cpu time spent up to now is 5.8 secs total energy = -275.99730540 Ry Harris-Foulkes estimate = -276.14969703 Ry estimated scf accuracy < 0.24626813 Ry iteration # 2 ecut= 48.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 6.84E-04, avg # of iterations = 5.9 total cpu time spent up to now is 9.3 secs total energy = -275.43441430 Ry Harris-Foulkes estimate = -276.67605546 Ry estimated scf accuracy < 9.05007673 Ry iteration # 3 ecut= 48.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 6.84E-04, avg # of iterations = 5.0 total cpu time spent up to now is 12.5 secs total energy = -276.05393156 Ry Harris-Foulkes estimate = -276.11422961 Ry estimated scf accuracy < 0.55185661 Ry iteration # 4 ecut= 48.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 6.84E-04, avg # of iterations = 1.1 total cpu time spent up to now is 14.1 secs total energy = -276.08231102 Ry Harris-Foulkes estimate = -276.09811273 Ry estimated scf accuracy < 0.22390596 Ry iteration # 5 ecut= 48.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 6.22E-04, avg # of iterations = 1.0 total cpu time spent up to now is 15.6 secs total energy = -276.09051470 Ry Harris-Foulkes estimate = -276.09290433 Ry estimated scf accuracy < 0.02449389 Ry iteration # 6 ecut= 48.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 6.80E-05, avg # of iterations = 2.8 total cpu time spent up to now is 17.5 secs total energy = -276.09044921 Ry Harris-Foulkes estimate = -276.09170814 Ry estimated scf accuracy < 0.00963039 Ry iteration # 7 ecut= 48.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.68E-05, avg # of iterations = 1.5 total cpu time spent up to now is 19.6 secs total energy = -276.09097125 Ry Harris-Foulkes estimate = -276.09099998 Ry estimated scf accuracy < 0.00022744 Ry iteration # 8 ecut= 48.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 6.32E-07, avg # of iterations = 6.4 total cpu time spent up to now is 23.0 secs total energy = -276.09110403 Ry Harris-Foulkes estimate = -276.09110998 Ry estimated scf accuracy < 0.00004551 Ry iteration # 9 ecut= 48.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.26E-07, avg # of iterations = 1.1 total cpu time spent up to now is 24.5 secs total energy = -276.09110545 Ry Harris-Foulkes estimate = -276.09110620 Ry estimated scf accuracy < 0.00000764 Ry iteration # 10 ecut= 48.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.12E-08, avg # of iterations = 2.4 total cpu time spent up to now is 26.4 secs total energy = -276.09110599 Ry Harris-Foulkes estimate = -276.09110604 Ry estimated scf accuracy < 0.00000031 Ry iteration # 11 ecut= 48.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 8.52E-10, avg # of iterations = 4.3 total cpu time spent up to now is 28.9 secs total energy = -276.09110606 Ry Harris-Foulkes estimate = -276.09110619 Ry estimated scf accuracy < 0.00000110 Ry iteration # 12 ecut= 48.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 8.52E-10, avg # of iterations = 1.8 total cpu time spent up to now is 30.6 secs total energy = -276.09110612 Ry Harris-Foulkes estimate = -276.09110613 Ry estimated scf accuracy < 0.00000005 Ry iteration # 13 ecut= 48.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.35E-10, avg # of iterations = 2.8 total cpu time spent up to now is 32.5 secs End of self-consistent calculation k = 0.0000 0.0000 0.0000 ( 3275 PWs) bands (ev): -48.2066 -48.2066 -48.2059 -48.2059 -25.4634 -25.4634 -25.4632 -25.4632 -23.4327 -23.4327 -23.4324 -23.4324 -22.8987 -22.8987 -22.8987 -22.8987 -5.7581 -5.7581 -5.7099 -5.7099 2.4983 2.4983 3.1370 3.1370 4.7117 4.7117 4.8872 4.8872 7.3803 7.3803 7.4186 7.4186 7.4729 7.4729 7.5201 7.5201 7.5699 7.5699 8.1603 8.1603 8.1972 8.1972 8.2022 8.2023 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 0.0000 0.0000 0.0000 0.0000 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 0.0875 ( 3233 PWs) bands (ev): -48.2060 -48.2060 -48.2057 -48.2057 -25.4633 -25.4633 -25.4632 -25.4632 -23.4326 -23.4326 -23.4324 -23.4324 -22.8987 -22.8987 -22.8987 -22.8987 -5.7462 -5.7462 -5.7221 -5.7221 2.6328 2.6328 2.9456 2.9456 4.7783 4.7783 4.8601 4.8601 7.3897 7.3897 7.4088 7.4088 7.5320 7.5320 7.5568 7.5568 7.8396 7.8396 8.1703 8.1703 8.1829 8.1829 8.1887 8.1887 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 0.0000 0.0000 0.0000 0.0000 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 0.1283-0.0000 ( 3235 PWs) bands (ev): -48.1904 -48.1904 -48.1901 -48.1901 -25.4841 -25.4841 -25.4839 -25.4839 -23.4648 -23.4648 -23.4645 -23.4645 -22.9707 -22.9707 -22.9707 -22.9707 -5.6423 -5.6423 -5.6004 -5.6004 2.8752 2.8752 3.5766 3.5766 4.7580 4.7580 5.1170 5.1170 7.0916 7.0916 7.1632 7.1632 7.1904 7.1904 7.7303 7.7303 7.7834 7.7834 7.8653 7.8653 8.0714 8.0714 8.1746 8.1746 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 0.9989 0.9989 0.8280 0.8280 0.3952 0.3952 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.1283 0.0875 ( 3227 PWs) bands (ev): -48.1903 -48.1903 -48.1900 -48.1900 -25.4840 -25.4840 -25.4839 -25.4839 -23.4647 -23.4647 -23.4645 -23.4645 -22.9707 -22.9707 -22.9707 -22.9707 -5.6319 -5.6319 -5.6110 -5.6110 3.0134 3.0134 3.3501 3.3501 4.8975 4.8975 5.0623 5.0623 7.1071 7.1071 7.1389 7.1389 7.3778 7.3778 7.6596 7.6596 7.7874 7.7874 7.8324 7.8324 8.1069 8.1069 8.1606 8.1606 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 0.9967 0.9967 0.9665 0.9665 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 0.2566-0.0000 ( 3219 PWs) bands (ev): -48.1503 -48.1503 -48.1501 -48.1501 -25.5458 -25.5458 -25.5457 -25.5457 -23.5586 -23.5586 -23.5584 -23.5584 -23.1235 -23.1235 -23.1235 -23.1235 -5.3305 -5.3305 -5.3043 -5.3043 3.7505 3.7505 4.5055 4.5055 4.8488 4.8488 5.5609 5.5609 6.3096 6.3096 6.4485 6.4485 6.8917 6.8917 6.9907 6.9907 7.4520 7.4520 7.8244 7.8244 7.8774 7.8774 8.3840 8.3840 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.2566 0.0875 ( 3219 PWs) bands (ev): -48.1503 -48.1503 -48.1502 -48.1502 -25.5458 -25.5458 -25.5457 -25.5457 -23.5586 -23.5586 -23.5585 -23.5585 -23.1235 -23.1235 -23.1235 -23.1235 -5.3240 -5.3240 -5.3109 -5.3109 3.8696 3.8696 4.1900 4.1900 5.1549 5.1549 5.4529 5.4529 6.3523 6.3523 6.4236 6.4236 6.8992 6.8992 6.9510 6.9510 7.5886 7.5886 7.8373 7.8373 7.8631 7.8631 7.9488 7.9488 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.3849-0.0000 ( 3235 PWs) bands (ev): -48.1047 -48.1047 -48.1046 -48.1046 -25.6334 -25.6334 -25.6333 -25.6333 -23.6872 -23.6872 -23.6870 -23.6870 -23.2457 -23.2457 -23.2456 -23.2456 -4.9374 -4.9374 -4.9255 -4.9255 4.2935 4.2935 4.5412 4.5412 4.9533 4.9533 5.3291 5.3291 5.5357 5.5357 5.5868 5.5868 6.5962 6.5962 7.5873 7.5873 7.6722 7.6722 7.6832 7.6832 8.0675 8.0675 8.2120 8.2120 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.3849 0.0875 ( 3234 PWs) bands (ev): -48.1047 -48.1047 -48.1046 -48.1046 -25.6334 -25.6334 -25.6333 -25.6333 -23.6871 -23.6871 -23.6871 -23.6871 -23.2457 -23.2457 -23.2456 -23.2456 -4.9345 -4.9345 -4.9285 -4.9285 4.3406 4.3406 4.4590 4.4590 5.0711 5.0711 5.2785 5.2785 5.4912 5.4912 5.5196 5.5196 6.8854 6.8854 7.4274 7.4274 7.6105 7.6105 7.6575 7.6575 8.0252 8.0252 8.1204 8.1204 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.5132-0.0000 ( 3242 PWs) bands (ev): -48.0747 -48.0747 -48.0746 -48.0746 -25.7012 -25.7012 -25.7011 -25.7011 -23.7779 -23.7779 -23.7779 -23.7779 -23.3014 -23.3014 -23.3014 -23.3014 -4.6579 -4.6579 -4.6403 -4.6403 4.1597 4.1597 4.1810 4.1810 4.7501 4.7501 4.8939 4.8939 4.9295 4.9295 6.0237 6.0237 6.1362 6.1362 7.4347 7.4347 7.4915 7.4915 7.5551 7.5551 8.9302 8.9302 9.0251 9.0251 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.5132 0.0875 ( 3252 PWs) bands (ev): -48.0748 -48.0748 -48.0747 -48.0747 -25.7012 -25.7012 -25.7011 -25.7011 -23.7779 -23.7779 -23.7779 -23.7779 -23.3014 -23.3014 -23.3014 -23.3014 -4.6535 -4.6535 -4.6447 -4.6447 4.1845 4.1845 4.2063 4.2063 4.7216 4.7216 4.7540 4.7540 5.1516 5.1516 5.5097 5.5097 6.7789 6.7789 7.3344 7.3344 7.4654 7.4654 7.5235 7.5235 8.8262 8.8262 8.9407 8.9407 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1111 0.1925-0.0000 ( 3220 PWs) bands (ev): -48.1625 -48.1625 -48.1621 -48.1621 -25.5253 -25.5253 -25.5252 -25.5252 -23.5254 -23.5254 -23.5252 -23.5252 -23.0854 -23.0854 -23.0854 -23.0854 -5.4281 -5.4281 -5.3971 -5.3971 3.5280 3.5280 4.3496 4.3496 4.8267 4.8267 5.5566 5.5566 6.5329 6.5329 6.6391 6.6391 6.6662 6.6662 7.0690 7.0690 7.6142 7.6142 7.8227 7.8227 8.0586 8.0586 8.3824 8.3824 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9998 0.9998 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1111 0.1925 0.0875 ( 3225 PWs) bands (ev): -48.1624 -48.1624 -48.1623 -48.1623 -25.5253 -25.5253 -25.5252 -25.5252 -23.5253 -23.5253 -23.5252 -23.5252 -23.0854 -23.0854 -23.0854 -23.0854 -5.4204 -5.4204 -5.4049 -5.4049 3.6620 3.6620 4.0194 4.0194 5.1367 5.1367 5.4472 5.4472 6.5523 6.5523 6.5934 6.5934 6.7826 6.7826 6.9735 6.9735 7.7091 7.7091 7.8364 7.8364 8.0184 8.0184 8.0956 8.0956 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1111 0.3208-0.0000 ( 3232 PWs) bands (ev): -48.1197 -48.1197 -48.1196 -48.1196 -25.5999 -25.5999 -25.5998 -25.5998 -23.6275 -23.6275 -23.6274 -23.6274 -23.2321 -23.2321 -23.2321 -23.2321 -5.0715 -5.0715 -5.0572 -5.0572 4.4152 4.4152 4.9133 4.9133 5.0830 5.0830 5.7885 5.7885 5.8169 5.8169 5.8998 5.8998 6.7236 6.7236 6.8179 6.8179 6.8737 6.8737 7.5104 7.5104 7.6784 7.6784 8.0905 8.0905 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1111 0.3208 0.0875 ( 3233 PWs) bands (ev): -48.1196 -48.1196 -48.1196 -48.1196 -25.5999 -25.5999 -25.5998 -25.5998 -23.6275 -23.6275 -23.6274 -23.6274 -23.2321 -23.2321 -23.2321 -23.2321 -5.0679 -5.0679 -5.0607 -5.0607 4.4857 4.4857 4.6848 4.6848 5.3504 5.3504 5.6469 5.6469 5.8405 5.8405 5.8852 5.8852 6.7122 6.7122 6.7304 6.7304 7.1761 7.1761 7.5316 7.5316 7.6374 7.6374 7.7193 7.7193 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.6515 0.6515 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1111 0.4491-0.0000 ( 3250 PWs) bands (ev): -48.0818 -48.0818 -48.0818 -48.0818 -25.6774 -25.6774 -25.6774 -25.6774 -23.7282 -23.7282 -23.7281 -23.7281 -23.3303 -23.3303 -23.3303 -23.3303 -4.7271 -4.7271 -4.7163 -4.7163 4.5750 4.5750 4.6365 4.6365 5.1033 5.1033 5.1389 5.1389 5.2227 5.2227 5.8198 5.8198 6.3259 6.3259 7.2031 7.2031 7.3667 7.3667 7.6292 7.6292 8.2464 8.2464 8.3568 8.3568 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.2040 0.2040 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1111 0.4491 0.0875 ( 3239 PWs) bands (ev): -48.0817 -48.0817 -48.0816 -48.0816 -25.6774 -25.6774 -25.6774 -25.6774 -23.7282 -23.7282 -23.7281 -23.7281 -23.3303 -23.3303 -23.3303 -23.3303 -4.7244 -4.7244 -4.7190 -4.7190 4.6078 4.6078 4.6697 4.6697 4.9927 4.9927 5.1132 5.1132 5.3422 5.3422 5.5730 5.5730 6.7564 6.7564 7.2152 7.2152 7.3197 7.3197 7.3912 7.3912 8.2271 8.2271 8.3141 8.3141 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0956 0.0956 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1111 0.5774-0.0000 ( 3250 PWs) bands (ev): -48.0667 -48.0667 -48.0667 -48.0667 -25.7111 -25.7111 -25.7111 -25.7111 -23.7703 -23.7703 -23.7702 -23.7702 -23.3618 -23.3618 -23.3617 -23.3617 -4.5827 -4.5827 -4.5663 -4.5663 4.3722 4.3722 4.4774 4.4774 4.9083 4.9083 4.9177 4.9177 5.0951 5.0951 6.0913 6.0913 6.1445 6.1445 7.0875 7.0875 7.2547 7.2547 7.5317 7.5317 8.6199 8.6199 8.7998 8.7998 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9992 0.9992 0.0058 0.0058 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1111 0.5774 0.0875 ( 3242 PWs) bands (ev): -48.0667 -48.0667 -48.0665 -48.0665 -25.7111 -25.7111 -25.7111 -25.7111 -23.7703 -23.7703 -23.7702 -23.7702 -23.3618 -23.3618 -23.3617 -23.3617 -4.5786 -4.5786 -4.5704 -4.5704 4.4325 4.4325 4.5109 4.5109 4.7852 4.7852 4.8494 4.8494 5.2794 5.2794 5.5976 5.5976 6.7817 6.7817 7.1104 7.1104 7.2011 7.2011 7.3562 7.3562 8.6947 8.6947 8.7471 8.7471 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9958 0.9958 0.2300 0.2300 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2222 0.3849-0.0000 ( 3246 PWs) bands (ev): -48.0846 -48.0846 -48.0845 -48.0845 -25.6643 -25.6643 -25.6642 -25.6642 -23.6841 -23.6841 -23.6840 -23.6840 -23.3727 -23.3727 -23.3727 -23.3727 -4.7525 -4.7525 -4.7514 -4.7514 4.9966 4.9966 5.2560 5.2560 5.3027 5.3027 5.3301 5.3301 5.9700 5.9700 6.0692 6.0692 6.3889 6.3889 6.5502 6.5502 6.9445 6.9445 7.0253 7.0253 7.2892 7.2892 7.9677 7.9677 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 0.0005 0.0005 0.0000 0.0000 k = 0.2222 0.3849 0.0875 ( 3244 PWs) bands (ev): -48.0846 -48.0846 -48.0845 -48.0845 -25.6643 -25.6643 -25.6642 -25.6642 -23.6841 -23.6841 -23.6840 -23.6840 -23.3727 -23.3727 -23.3727 -23.3727 -4.7523 -4.7523 -4.7516 -4.7516 5.0503 5.0503 5.1960 5.1960 5.2825 5.2825 5.3203 5.3203 5.9869 5.9869 6.0426 6.0426 6.4590 6.4590 6.5324 6.5324 7.0230 7.0230 7.1368 7.1368 7.2490 7.2490 7.6381 7.6381 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9712 0.9712 0.0087 0.0087 0.0000 0.0000 k = 0.2222 0.5132-0.0000 ( 3242 PWs) bands (ev): -48.0615 -48.0615 -48.0613 -48.0613 -25.7074 -25.7074 -25.7073 -25.7073 -23.7098 -23.7098 -23.7097 -23.7097 -23.4736 -23.4736 -23.4735 -23.4735 -4.5348 -4.5348 -4.5271 -4.5271 4.9358 4.9358 5.0923 5.0923 5.2009 5.2009 5.7346 5.7346 5.8033 5.8033 5.9668 5.9668 6.1422 6.1422 6.3973 6.3973 6.9890 6.9890 7.6530 7.6530 7.7477 7.7477 7.8012 7.8012 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2222 0.5132 0.0875 ( 3252 PWs) bands (ev): -48.0615 -48.0615 -48.0615 -48.0615 -25.7074 -25.7074 -25.7073 -25.7073 -23.7098 -23.7098 -23.7097 -23.7097 -23.4736 -23.4736 -23.4736 -23.4736 -4.5329 -4.5329 -4.5290 -4.5290 4.9885 4.9885 5.1057 5.1057 5.2104 5.2104 5.4813 5.4813 5.8332 5.8332 5.8950 5.8950 6.4547 6.4547 6.4787 6.4787 6.9357 6.9357 7.3117 7.3117 7.7826 7.7826 7.8919 7.8919 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0001 0.0001 0.0000 0.0000 0.0000 0.0000 k = 0.3333 0.5774-0.0000 ( 3228 PWs) bands (ev): -48.0533 -48.0533 -48.0531 -48.0531 -25.7166 -25.7166 -25.7165 -25.7165 -23.6441 -23.6441 -23.6440 -23.6440 -23.5925 -23.5925 -23.5924 -23.5924 -4.4543 -4.4543 -4.4538 -4.4538 5.4820 5.4820 5.4861 5.4861 5.4886 5.4886 5.5785 5.5785 5.6070 5.6070 5.7605 5.7605 6.7842 6.7842 6.8017 6.8017 6.8854 6.8854 6.9310 6.9310 7.3104 7.3104 7.3538 7.3538 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 0.0001 0.0001 0.0000 0.0000 k = 0.3333 0.5774 0.0875 ( 3270 PWs) bands (ev): -48.0537 -48.0537 -48.0536 -48.0536 -25.7166 -25.7166 -25.7166 -25.7166 -23.6441 -23.6441 -23.6441 -23.6441 -23.5925 -23.5925 -23.5925 -23.5925 -4.4543 -4.4543 -4.4538 -4.4538 5.3987 5.3987 5.4095 5.4095 5.5481 5.5481 5.6812 5.6812 5.6893 5.6893 5.7109 5.7109 6.7833 6.7833 6.8016 6.8016 6.8975 6.8975 6.9581 6.9581 7.2262 7.2262 7.2446 7.2446 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 0.0450 0.0450 0.0120 0.0120 k = 0.0000 0.1283-0.0875 ( 3227 PWs) bands (ev): -48.1903 -48.1903 -48.1900 -48.1900 -25.4840 -25.4840 -25.4839 -25.4839 -23.4647 -23.4647 -23.4645 -23.4645 -22.9707 -22.9707 -22.9707 -22.9707 -5.6319 -5.6319 -5.6110 -5.6110 3.0134 3.0134 3.3501 3.3501 4.8975 4.8975 5.0623 5.0623 7.1071 7.1071 7.1389 7.1389 7.3778 7.3778 7.6596 7.6596 7.7874 7.7874 7.8324 7.8324 8.1069 8.1069 8.1606 8.1606 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 0.9967 0.9967 0.9665 0.9665 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 0.2566-0.0875 ( 3219 PWs) bands (ev): -48.1503 -48.1503 -48.1502 -48.1502 -25.5458 -25.5458 -25.5457 -25.5457 -23.5586 -23.5586 -23.5585 -23.5585 -23.1235 -23.1235 -23.1235 -23.1235 -5.3240 -5.3240 -5.3109 -5.3109 3.8696 3.8696 4.1900 4.1900 5.1549 5.1549 5.4529 5.4529 6.3523 6.3523 6.4236 6.4236 6.8992 6.8992 6.9510 6.9510 7.5886 7.5886 7.8373 7.8373 7.8631 7.8631 7.9488 7.9488 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.3849-0.0875 ( 3234 PWs) bands (ev): -48.1047 -48.1047 -48.1046 -48.1046 -25.6334 -25.6334 -25.6333 -25.6333 -23.6871 -23.6871 -23.6871 -23.6871 -23.2457 -23.2457 -23.2456 -23.2456 -4.9345 -4.9345 -4.9285 -4.9285 4.3406 4.3406 4.4590 4.4590 5.0711 5.0711 5.2785 5.2785 5.4912 5.4912 5.5196 5.5196 6.8854 6.8854 7.4274 7.4274 7.6105 7.6105 7.6575 7.6575 8.0251 8.0251 8.1204 8.1204 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.5132-0.0875 ( 3252 PWs) bands (ev): -48.0748 -48.0748 -48.0747 -48.0747 -25.7012 -25.7012 -25.7011 -25.7011 -23.7779 -23.7779 -23.7779 -23.7779 -23.3014 -23.3014 -23.3014 -23.3014 -4.6535 -4.6535 -4.6447 -4.6447 4.1845 4.1845 4.2063 4.2063 4.7216 4.7216 4.7540 4.7540 5.1516 5.1516 5.5097 5.5097 6.7789 6.7789 7.3344 7.3344 7.4654 7.4654 7.5235 7.5235 8.8262 8.8262 8.9407 8.9408 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.1111 0.3208-0.0875 ( 3233 PWs) bands (ev): -48.1196 -48.1196 -48.1196 -48.1196 -25.5999 -25.5999 -25.5998 -25.5998 -23.6275 -23.6275 -23.6274 -23.6274 -23.2321 -23.2321 -23.2321 -23.2321 -5.0679 -5.0679 -5.0607 -5.0607 4.4857 4.4857 4.6848 4.6848 5.3504 5.3504 5.6469 5.6469 5.8405 5.8405 5.8852 5.8852 6.7122 6.7122 6.7304 6.7304 7.1761 7.1761 7.5316 7.5316 7.6374 7.6374 7.7193 7.7193 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.6515 0.6515 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.1111 0.4491-0.0875 ( 3239 PWs) bands (ev): -48.0817 -48.0817 -48.0816 -48.0816 -25.6774 -25.6774 -25.6774 -25.6774 -23.7282 -23.7282 -23.7281 -23.7281 -23.3303 -23.3303 -23.3303 -23.3303 -4.7244 -4.7244 -4.7190 -4.7190 4.6078 4.6078 4.6697 4.6697 4.9927 4.9927 5.1132 5.1132 5.3422 5.3422 5.5730 5.5730 6.7564 6.7564 7.2152 7.2152 7.3197 7.3197 7.3912 7.3912 8.2270 8.2270 8.3141 8.3141 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0956 0.0956 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.2222 0.5132-0.0875 ( 3252 PWs) bands (ev): -48.0615 -48.0615 -48.0615 -48.0615 -25.7074 -25.7074 -25.7073 -25.7073 -23.7098 -23.7098 -23.7097 -23.7097 -23.4736 -23.4736 -23.4736 -23.4736 -4.5329 -4.5329 -4.5290 -4.5290 4.9885 4.9885 5.1057 5.1057 5.2104 5.2104 5.4813 5.4813 5.8332 5.8332 5.8950 5.8950 6.4547 6.4547 6.4787 6.4787 6.9357 6.9357 7.3117 7.3117 7.7826 7.7826 7.8919 7.8919 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0001 0.0001 0.0000 0.0000 0.0000 0.0000 the Fermi energy is 7.1846 ev ! total energy = -276.09110612 Ry Harris-Foulkes estimate = -276.09110613 Ry estimated scf accuracy < 2.1E-09 Ry The total energy is the sum of the following terms: one-electron contribution = -103.88232708 Ry hartree contribution = 61.17240549 Ry xc contribution = -46.99202877 Ry ewald contribution = -186.38875817 Ry smearing contrib. (-TS) = -0.00039760 Ry convergence has been achieved in 13 iterations Writing output data file NbN.save init_run : 1.08s CPU 1.14s WALL ( 1 calls) electrons : 29.26s CPU 29.98s WALL ( 1 calls) Called by init_run: wfcinit : 0.82s CPU 0.85s WALL ( 1 calls) potinit : 0.01s CPU 0.02s WALL ( 1 calls) Called by electrons: c_bands : 24.34s CPU 24.97s WALL ( 14 calls) sum_band : 4.29s CPU 4.37s WALL ( 14 calls) v_of_rho : 0.04s CPU 0.04s WALL ( 14 calls) v_h : 0.00s CPU 0.00s WALL ( 14 calls) v_xc : 0.03s CPU 0.04s WALL ( 14 calls) newd : 0.54s CPU 0.55s WALL ( 14 calls) mix_rho : 0.02s CPU 0.03s WALL ( 14 calls) Called by c_bands: init_us_2 : 0.06s CPU 0.06s WALL ( 899 calls) cegterg : 23.35s CPU 23.74s WALL ( 434 calls) Called by sum_band: sum_band:bec : 1.00s CPU 0.95s WALL ( 434 calls) addusdens : 0.34s CPU 0.34s WALL ( 14 calls) Called by *egterg: h_psi : 13.96s CPU 14.26s WALL ( 1677 calls) s_psi : 1.06s CPU 1.07s WALL ( 1677 calls) g_psi : 0.04s CPU 0.03s WALL ( 1212 calls) cdiaghg : 7.06s CPU 7.13s WALL ( 1615 calls) cegterg:over : 0.52s CPU 0.60s WALL ( 1212 calls) cegterg:upda : 0.54s CPU 0.50s WALL ( 1212 calls) cegterg:last : 0.24s CPU 0.22s WALL ( 434 calls) cdiaghg:chol : 0.37s CPU 0.40s WALL ( 1615 calls) cdiaghg:inve : 0.16s CPU 0.20s WALL ( 1615 calls) cdiaghg:para : 0.43s CPU 0.43s WALL ( 3230 calls) Called by h_psi: h_psi:vloc : 12.24s CPU 12.53s WALL ( 1677 calls) h_psi:vnl : 1.68s CPU 1.69s WALL ( 1677 calls) add_vuspsi : 0.90s CPU 0.84s WALL ( 1677 calls) General routines calbec : 1.06s CPU 1.12s WALL ( 2111 calls) fft : 0.08s CPU 0.09s WALL ( 428 calls) ffts : 0.02s CPU 0.02s WALL ( 112 calls) fftw : 13.81s CPU 14.21s WALL ( 228092 calls) interpolate : 0.03s CPU 0.04s WALL ( 112 calls) Parallel routines fft_scatter : 6.22s CPU 6.40s WALL ( 228632 calls) PWSCF : 32.61s CPU 35.14s WALL This run was terminated on: 20:56: 8 5Jan2017 =------------------------------------------------------------------------------= JOB DONE. =------------------------------------------------------------------------------=