Program PWSCF v.5.1.1 starts on 30Jul2015 at 17:29:18 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 48 processors R & G space division: proc/nbgrp/npool/nimage = 48 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: a serial algorithm will be used Parallelization info -------------------- sticks: dense smooth PW G-vecs: dense smooth PW Min 14 8 2 268 116 20 Max 15 9 3 272 127 27 Sum 673 409 121 12929 5915 1105 bravais-lattice index = 14 lattice parameter (alat) = 5.5274 a.u. unit-cell volume = 132.5027 (a.u.)^3 number of atoms/cell = 2 number of atomic types = 2 number of electrons = 18.00 number of Kohn-Sham states= 26 kinetic-energy cutoff = 48.0000 Ry charge density cutoff = 321.0000 Ry convergence threshold = 1.0E-08 mixing beta = 0.3000 number of iterations used = 8 plain mixing Exchange-correlation = PBE ( 1 4 3 4 0 0) Non magnetic calculation with spin-orbit celldm(1)= 5.527449 celldm(2)= 1.000000 celldm(3)= 0.905983 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 0.905983 ) 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 1.103774 ) PseudoPot. # 1 for Nb read from file: /home/autes/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: /home/autes/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. (no inversion) found 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 [0,1,0] 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 [1,-1,0] cryst. s( 5) = ( 0 -1 0 ) ( -1 0 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 [2,1,0] cryst. s( 6) = ( 1 1 0 ) ( 0 -1 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 inv. 180 deg rotation - cart. axis [0,0,1] 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. 60 deg rotation - cryst. axis [0,0,1] cryst. s( 9) = ( -1 -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 inv. 60 deg rotation - cryst. axis [0,0,-1] cryst. s(10) = ( 0 1 0 ) ( -1 -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 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_3h (-62m) there are 9 classes and 3 irreducible representations the character table: E -E 2C3 -2C3 3C2' s_h 2S3 -2S3 3s_v -3C2' -s_h' -3s_v G_7 2.00 -2.00 1.00 -1.00 0.00 0.00 1.73 -1.73 0.00 G_8 2.00 -2.00 1.00 -1.00 0.00 0.00 -1.73 1.73 0.00 G_9 2.00 -2.00 -2.00 2.00 0.00 0.00 0.00 0.00 0.00 the symmetry operations in each class: E 1 3C2'-3C2' 2 -6 -5 -2 5 6 2C3 3 4 3s_v-3s_v 7 -7 3s_v-3s_v 8 -8 11 -12 -11 12 2S3 9 10 -E -1 -2C3 -3 -4 -2S3 -9 -10 Cartesian axes number of k points= 60 Fermi-Dirac smearing, width (Ry)= 0.0010 cart. coord. in units 2pi/alat k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0013717 k( 2) = ( 0.0000000 0.0000000 0.1226415), wk = 0.0027435 k( 3) = ( 0.0000000 0.0000000 0.2452830), wk = 0.0027435 k( 4) = ( 0.0000000 0.0000000 0.3679245), wk = 0.0027435 k( 5) = ( 0.0000000 0.0000000 0.4905660), wk = 0.0027435 k( 6) = ( 0.0000000 0.1283001 -0.0000000), wk = 0.0082305 k( 7) = ( 0.0000000 0.1283001 0.1226415), wk = 0.0164609 k( 8) = ( 0.0000000 0.1283001 0.2452830), wk = 0.0164609 k( 9) = ( 0.0000000 0.1283001 0.3679245), wk = 0.0164609 k( 10) = ( 0.0000000 0.1283001 0.4905660), wk = 0.0164609 k( 11) = ( 0.0000000 0.2566001 -0.0000000), wk = 0.0082305 k( 12) = ( 0.0000000 0.2566001 0.1226415), wk = 0.0164609 k( 13) = ( 0.0000000 0.2566001 0.2452830), wk = 0.0164609 k( 14) = ( 0.0000000 0.2566001 0.3679245), wk = 0.0164609 k( 15) = ( 0.0000000 0.2566001 0.4905660), wk = 0.0164609 k( 16) = ( 0.0000000 0.3849002 -0.0000000), wk = 0.0082305 k( 17) = ( 0.0000000 0.3849002 0.1226415), wk = 0.0164609 k( 18) = ( 0.0000000 0.3849002 0.2452830), wk = 0.0164609 k( 19) = ( 0.0000000 0.3849002 0.3679245), wk = 0.0164609 k( 20) = ( 0.0000000 0.3849002 0.4905660), wk = 0.0164609 k( 21) = ( 0.0000000 0.5132002 -0.0000000), wk = 0.0082305 k( 22) = ( 0.0000000 0.5132002 0.1226415), wk = 0.0164609 k( 23) = ( 0.0000000 0.5132002 0.2452830), wk = 0.0164609 k( 24) = ( 0.0000000 0.5132002 0.3679245), wk = 0.0164609 k( 25) = ( 0.0000000 0.5132002 0.4905660), wk = 0.0164609 k( 26) = ( 0.1111111 0.1924501 -0.0000000), wk = 0.0082305 k( 27) = ( 0.1111111 0.1924501 0.1226415), wk = 0.0164609 k( 28) = ( 0.1111111 0.1924501 0.2452830), wk = 0.0164609 k( 29) = ( 0.1111111 0.1924501 0.3679245), wk = 0.0164609 k( 30) = ( 0.1111111 0.1924501 0.4905660), wk = 0.0164609 k( 31) = ( 0.1111111 0.3207501 -0.0000000), wk = 0.0164609 k( 32) = ( 0.1111111 0.3207501 0.1226415), wk = 0.0329218 k( 33) = ( 0.1111111 0.3207501 0.2452830), wk = 0.0329218 k( 34) = ( 0.1111111 0.3207501 0.3679245), wk = 0.0329218 k( 35) = ( 0.1111111 0.3207501 0.4905660), wk = 0.0329218 k( 36) = ( 0.1111111 0.4490502 -0.0000000), wk = 0.0164609 k( 37) = ( 0.1111111 0.4490502 0.1226415), wk = 0.0329218 k( 38) = ( 0.1111111 0.4490502 0.2452830), wk = 0.0329218 k( 39) = ( 0.1111111 0.4490502 0.3679245), wk = 0.0329218 k( 40) = ( 0.1111111 0.4490502 0.4905660), wk = 0.0329218 k( 41) = ( 0.1111111 0.5773503 -0.0000000), wk = 0.0082305 k( 42) = ( 0.1111111 0.5773503 0.1226415), wk = 0.0164609 k( 43) = ( 0.1111111 0.5773503 0.2452830), wk = 0.0164609 k( 44) = ( 0.1111111 0.5773503 0.3679245), wk = 0.0164609 k( 45) = ( 0.1111111 0.5773503 0.4905660), wk = 0.0164609 k( 46) = ( 0.2222222 0.3849002 -0.0000000), wk = 0.0082305 k( 47) = ( 0.2222222 0.3849002 0.1226415), wk = 0.0164609 k( 48) = ( 0.2222222 0.3849002 0.2452830), wk = 0.0164609 k( 49) = ( 0.2222222 0.3849002 0.3679245), wk = 0.0164609 k( 50) = ( 0.2222222 0.3849002 0.4905660), wk = 0.0164609 k( 51) = ( 0.2222222 0.5132002 -0.0000000), wk = 0.0164609 k( 52) = ( 0.2222222 0.5132002 0.1226415), wk = 0.0329218 k( 53) = ( 0.2222222 0.5132002 0.2452830), wk = 0.0329218 k( 54) = ( 0.2222222 0.5132002 0.3679245), wk = 0.0329218 k( 55) = ( 0.2222222 0.5132002 0.4905660), wk = 0.0329218 k( 56) = ( 0.3333333 0.5773503 -0.0000000), wk = 0.0027435 k( 57) = ( 0.3333333 0.5773503 0.1226415), wk = 0.0054870 k( 58) = ( 0.3333333 0.5773503 0.2452830), wk = 0.0054870 k( 59) = ( 0.3333333 0.5773503 0.3679245), wk = 0.0054870 k( 60) = ( 0.3333333 0.5773503 0.4905660), wk = 0.0054870 cryst. coord. k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0013717 k( 2) = ( 0.0000000 0.0000000 0.1111111), wk = 0.0027435 k( 3) = ( 0.0000000 0.0000000 0.2222222), wk = 0.0027435 k( 4) = ( 0.0000000 0.0000000 0.3333333), wk = 0.0027435 k( 5) = ( 0.0000000 0.0000000 0.4444444), wk = 0.0027435 k( 6) = ( 0.0000000 0.1111111 0.0000000), wk = 0.0082305 k( 7) = ( 0.0000000 0.1111111 0.1111111), wk = 0.0164609 k( 8) = ( 0.0000000 0.1111111 0.2222222), wk = 0.0164609 k( 9) = ( 0.0000000 0.1111111 0.3333333), wk = 0.0164609 k( 10) = ( 0.0000000 0.1111111 0.4444444), wk = 0.0164609 k( 11) = ( 0.0000000 0.2222222 0.0000000), wk = 0.0082305 k( 12) = ( 0.0000000 0.2222222 0.1111111), wk = 0.0164609 k( 13) = ( 0.0000000 0.2222222 0.2222222), wk = 0.0164609 k( 14) = ( 0.0000000 0.2222222 0.3333333), wk = 0.0164609 k( 15) = ( 0.0000000 0.2222222 0.4444444), wk = 0.0164609 k( 16) = ( 0.0000000 0.3333333 0.0000000), wk = 0.0082305 k( 17) = ( 0.0000000 0.3333333 0.1111111), wk = 0.0164609 k( 18) = ( 0.0000000 0.3333333 0.2222222), wk = 0.0164609 k( 19) = ( 0.0000000 0.3333333 0.3333333), wk = 0.0164609 k( 20) = ( 0.0000000 0.3333333 0.4444444), wk = 0.0164609 k( 21) = ( 0.0000000 0.4444444 0.0000000), wk = 0.0082305 k( 22) = ( 0.0000000 0.4444444 0.1111111), wk = 0.0164609 k( 23) = ( 0.0000000 0.4444444 0.2222222), wk = 0.0164609 k( 24) = ( 0.0000000 0.4444444 0.3333333), wk = 0.0164609 k( 25) = ( 0.0000000 0.4444444 0.4444444), wk = 0.0164609 k( 26) = ( 0.1111111 0.1111111 0.0000000), wk = 0.0082305 k( 27) = ( 0.1111111 0.1111111 0.1111111), wk = 0.0164609 k( 28) = ( 0.1111111 0.1111111 0.2222222), wk = 0.0164609 k( 29) = ( 0.1111111 0.1111111 0.3333333), wk = 0.0164609 k( 30) = ( 0.1111111 0.1111111 0.4444444), wk = 0.0164609 k( 31) = ( 0.1111111 0.2222222 0.0000000), wk = 0.0164609 k( 32) = ( 0.1111111 0.2222222 0.1111111), wk = 0.0329218 k( 33) = ( 0.1111111 0.2222222 0.2222222), wk = 0.0329218 k( 34) = ( 0.1111111 0.2222222 0.3333333), wk = 0.0329218 k( 35) = ( 0.1111111 0.2222222 0.4444444), wk = 0.0329218 k( 36) = ( 0.1111111 0.3333333 0.0000000), wk = 0.0164609 k( 37) = ( 0.1111111 0.3333333 0.1111111), wk = 0.0329218 k( 38) = ( 0.1111111 0.3333333 0.2222222), wk = 0.0329218 k( 39) = ( 0.1111111 0.3333333 0.3333333), wk = 0.0329218 k( 40) = ( 0.1111111 0.3333333 0.4444444), wk = 0.0329218 k( 41) = ( 0.1111111 0.4444444 -0.0000000), wk = 0.0082305 k( 42) = ( 0.1111111 0.4444444 0.1111111), wk = 0.0164609 k( 43) = ( 0.1111111 0.4444444 0.2222222), wk = 0.0164609 k( 44) = ( 0.1111111 0.4444444 0.3333333), wk = 0.0164609 k( 45) = ( 0.1111111 0.4444444 0.4444444), wk = 0.0164609 k( 46) = ( 0.2222222 0.2222222 0.0000000), wk = 0.0082305 k( 47) = ( 0.2222222 0.2222222 0.1111111), wk = 0.0164609 k( 48) = ( 0.2222222 0.2222222 0.2222222), wk = 0.0164609 k( 49) = ( 0.2222222 0.2222222 0.3333333), wk = 0.0164609 k( 50) = ( 0.2222222 0.2222222 0.4444444), wk = 0.0164609 k( 51) = ( 0.2222222 0.3333333 0.0000000), wk = 0.0164609 k( 52) = ( 0.2222222 0.3333333 0.1111111), wk = 0.0329218 k( 53) = ( 0.2222222 0.3333333 0.2222222), wk = 0.0329218 k( 54) = ( 0.2222222 0.3333333 0.3333333), wk = 0.0329218 k( 55) = ( 0.2222222 0.3333333 0.4444444), wk = 0.0329218 k( 56) = ( 0.3333333 0.3333333 0.0000000), wk = 0.0027435 k( 57) = ( 0.3333333 0.3333333 0.1111111), wk = 0.0054870 k( 58) = ( 0.3333333 0.3333333 0.2222222), wk = 0.0054870 k( 59) = ( 0.3333333 0.3333333 0.3333333), wk = 0.0054870 k( 60) = ( 0.3333333 0.3333333 0.4444444), wk = 0.0054870 Dense grid: 12929 G-vectors FFT dimensions: ( 32, 32, 30) Smooth grid: 5915 G-vectors FFT dimensions: ( 25, 25, 24) Largest allocated arrays est. size (Mb) dimensions Kohn-Sham Wavefunctions 0.01 Mb ( 34, 26) NL pseudopotentials 0.01 Mb ( 17, 48) Each V/rho on FFT grid 0.02 Mb ( 1024) Each G-vector array 0.00 Mb ( 270) G-vector shells 0.00 Mb ( 142) Largest temporary arrays est. size (Mb) dimensions Auxiliary wavefunctions 0.05 Mb ( 34, 104) Each subspace H/S matrix 0.17 Mb ( 104, 104) Each matrix 0.04 Mb ( 48, 2, 26) Arrays for rho mixing 0.12 Mb ( 1024, 8) Check: negative/imaginary core charge= -0.000006 0.000000 Initial potential from superposition of free atoms starting charge 17.99867, renormalised to 18.00000 Starting wfc are 34 randomized atomic wfcs total cpu time spent up to now is 54.7 secs per-process dynamical memory: 23.7 Mb Self-consistent Calculation iteration # 1 ecut= 48.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 1.00E-02, avg # of iterations = 2.0 total cpu time spent up to now is 61.2 secs total energy = -138.56255358 Ry Harris-Foulkes estimate = -138.75527065 Ry estimated scf accuracy < 0.44682128 Ry iteration # 2 ecut= 48.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 2.48E-03, avg # of iterations = 2.0 total cpu time spent up to now is 64.3 secs total energy = -138.64822847 Ry Harris-Foulkes estimate = -138.64889371 Ry estimated scf accuracy < 0.00884063 Ry iteration # 3 ecut= 48.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 4.91E-05, avg # of iterations = 2.2 total cpu time spent up to now is 66.8 secs total energy = -138.64892978 Ry Harris-Foulkes estimate = -138.64886806 Ry estimated scf accuracy < 0.00368662 Ry iteration # 4 ecut= 48.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 2.05E-05, avg # of iterations = 1.1 total cpu time spent up to now is 68.8 secs total energy = -138.64906817 Ry Harris-Foulkes estimate = -138.64906822 Ry estimated scf accuracy < 0.00004465 Ry iteration # 5 ecut= 48.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 2.48E-07, avg # of iterations = 2.3 total cpu time spent up to now is 71.3 secs total energy = -138.64907129 Ry Harris-Foulkes estimate = -138.64907423 Ry estimated scf accuracy < 0.00001486 Ry iteration # 6 ecut= 48.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 8.25E-08, avg # of iterations = 2.0 total cpu time spent up to now is 73.7 secs total energy = -138.64907248 Ry Harris-Foulkes estimate = -138.64907389 Ry estimated scf accuracy < 0.00000375 Ry iteration # 7 ecut= 48.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 2.08E-08, avg # of iterations = 2.0 total cpu time spent up to now is 76.1 secs total energy = -138.64907306 Ry Harris-Foulkes estimate = -138.64907306 Ry estimated scf accuracy < 0.00000007 Ry iteration # 8 ecut= 48.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 3.76E-10, avg # of iterations = 2.0 total cpu time spent up to now is 78.7 secs total energy = -138.64907307 Ry Harris-Foulkes estimate = -138.64907308 Ry estimated scf accuracy < 0.00000003 Ry iteration # 9 ecut= 48.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 1.72E-10, avg # of iterations = 2.1 total cpu time spent up to now is 81.1 secs End of self-consistent calculation k = 0.0000 0.0000 0.0000 ( 743 PWs) bands (ev): -33.7806 -33.7806 -10.7347 -10.7347 -8.6403 -8.6403 -8.5281 -8.5281 4.2186 4.2186 16.2574 16.2574 16.2770 16.2770 17.1923 17.1923 19.5668 19.5668 25.0078 25.0078 25.4178 25.4178 25.5009 25.5009 25.7929 25.7929 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.0000 0.1226 ( 731 PWs) bands (ev): -33.7486 -33.7486 -10.8010 -10.8010 -8.7201 -8.7201 -8.6131 -8.6131 4.5284 4.5284 16.3713 16.3860 16.3953 16.3953 16.9507 16.9507 19.8109 19.8109 23.8258 23.8759 23.8759 23.9688 25.3521 25.3521 26.6800 26.7587 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.0000 0.2453 ( 719 PWs) bands (ev): -33.6675 -33.6675 -11.0404 -11.0404 -9.0872 -9.0872 -8.5434 -8.5434 5.3194 5.3194 15.8233 15.8233 16.6684 16.6918 16.6918 16.6988 21.2100 21.2100 22.2446 22.3329 22.3329 22.3873 26.2562 26.2562 26.4896 26.5648 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.0000 0.3679 ( 737 PWs) bands (ev): -33.5746 -33.5746 -11.4286 -11.4286 -9.3223 -9.3223 -8.4630 -8.4630 6.2994 6.2994 14.3219 14.3219 16.9662 16.9743 16.9743 17.0038 21.3302 21.4624 21.4658 21.4658 23.3612 23.3612 25.4190 25.4614 25.4614 25.5305 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.0000 0.4906 ( 737 PWs) bands (ev): -33.5124 -33.5124 -11.7266 -11.7266 -9.4011 -9.4011 -8.4097 -8.4097 7.0666 7.0666 13.2231 13.2231 17.0761 17.0761 17.0933 17.1109 21.2001 21.2645 21.3632 21.3632 24.4045 24.4045 24.4363 24.4886 24.9106 24.9106 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.1283-0.0000 ( 741 PWs) bands (ev): -33.7584 -33.7584 -10.7992 -10.7992 -8.7663 -8.7663 -8.5392 -8.5392 4.4705 4.4705 15.7350 15.7350 16.5021 16.5021 17.4850 17.4850 19.1601 19.1601 25.2152 25.2152 25.3685 25.3685 25.7248 25.7248 25.8848 25.8848 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.1283 0.1226 ( 741 PWs) bands (ev): -33.7271 -33.7271 -10.8566 -10.8549 -8.7883 -8.7847 -8.6844 -8.6835 4.7458 4.7503 15.8901 15.9078 16.5801 16.5873 17.1328 17.1362 19.4089 19.4167 23.7820 23.8400 24.0158 24.0676 26.3134 26.3318 26.6386 26.6671 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.1283 0.2453 ( 738 PWs) bands (ev): -33.6469 -33.6469 -11.0682 -11.0656 -9.1313 -9.1268 -8.6453 -8.6448 5.4419 5.4492 15.8198 15.8271 16.3739 16.3954 16.7517 16.7650 20.4666 20.4993 22.3432 22.4064 23.0162 23.0384 26.3699 26.4243 26.8062 26.8690 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.1283 0.3679 ( 739 PWs) bands (ev): -33.5540 -33.5540 -11.4256 -11.4236 -9.3782 -9.3750 -8.5605 -8.5603 6.2754 6.2824 14.4414 14.4439 16.7487 16.7779 16.8382 16.8546 20.7904 20.8573 21.6550 21.7075 23.9448 23.9752 25.4192 25.4347 25.8928 25.9462 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 0.9862 0.6030 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.1283 0.4906 ( 737 PWs) bands (ev): -33.4921 -33.4921 -11.7077 -11.7070 -9.4614 -9.4603 -8.5033 -8.5032 6.8930 6.8961 13.4896 13.4910 16.7946 16.8001 16.9668 16.9819 20.7635 20.7984 21.6723 21.6954 24.2758 24.3086 24.9632 24.9868 25.6152 25.6257 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 0.9528 0.7873 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.2566-0.0000 ( 743 PWs) bands (ev): -33.7019 -33.7019 -10.9849 -10.9849 -9.0605 -9.0605 -8.5446 -8.5446 5.0869 5.0869 14.8128 14.8128 17.1032 17.1032 18.0122 18.0122 18.3211 18.3211 24.3848 24.3848 25.1316 25.1316 25.6523 25.6523 26.6089 26.6089 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.2566 0.1226 ( 742 PWs) bands (ev): -33.6712 -33.6712 -11.0205 -11.0147 -9.0674 -9.0593 -8.7084 -8.7074 5.2672 5.2842 14.9657 14.9947 17.0510 17.0590 17.3216 17.3305 18.8686 18.8911 23.7856 23.8400 24.1798 24.1817 26.4764 26.5102 26.7971 26.8616 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.2566 0.2453 ( 743 PWs) bands (ev): -33.5925 -33.5925 -11.1621 -11.1526 -9.2713 -9.2529 -8.8341 -8.8296 5.7064 5.7323 15.1244 15.1344 16.3927 16.4532 16.8499 16.8598 19.8647 19.9210 22.7663 22.8203 23.7388 23.7770 26.4019 26.4025 27.3226 27.3818 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.2566 0.3679 ( 743 PWs) bands (ev): -33.5013 -33.5013 -11.4357 -11.4281 -9.5285 -9.5151 -8.7656 -8.7634 6.1686 6.1916 14.5296 14.5418 16.3795 16.4631 16.4837 16.4950 20.3129 20.3904 22.5341 22.5772 24.3627 24.4727 25.8998 25.9769 26.8921 26.9404 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.2566 0.4906 ( 736 PWs) bands (ev): -33.4403 -33.4403 -11.6719 -11.6693 -9.6219 -9.6173 -8.7050 -8.7044 6.4583 6.4675 14.0208 14.0256 16.1746 16.1781 16.5886 16.6266 20.3214 20.3584 22.7731 22.7921 24.4290 24.4689 26.2239 26.2409 26.6933 26.7166 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.3849-0.0000 ( 750 PWs) bands (ev): -33.6371 -33.6371 -11.2327 -11.2327 -9.3333 -9.3333 -8.5390 -8.5390 5.7537 5.7537 14.1426 14.1426 17.5527 17.5527 17.7921 17.7921 18.2044 18.2044 24.1779 24.1779 24.8786 24.8786 25.7387 25.7387 27.1074 27.1074 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.3849 0.1226 ( 746 PWs) bands (ev): -33.6069 -33.6069 -11.2456 -11.2360 -9.3379 -9.3261 -8.7092 -8.7060 5.8113 5.8446 14.2172 14.2557 16.9856 17.0182 17.5232 17.5307 18.8794 18.9157 24.1411 24.1557 24.2686 24.2720 26.6462 26.6691 26.7566 26.7859 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.3849 0.2453 ( 745 PWs) bands (ev): -33.5298 -33.5298 -11.3126 -11.2960 -9.4599 -9.4290 -8.9424 -8.9357 5.9329 5.9802 14.2499 14.2601 16.5331 16.6491 16.8413 16.8450 19.9405 20.0233 23.7806 23.8193 24.0928 24.1716 26.5930 26.6578 27.5634 27.6240 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.3849 0.3679 ( 742 PWs) bands (ev): -33.4403 -33.4403 -11.4858 -11.4710 -9.7008 -9.6743 -8.9338 -8.9283 5.9856 6.0234 14.1599 14.1939 16.0698 16.0795 16.3577 16.5029 20.6371 20.7336 23.9850 24.0202 24.6201 24.7487 26.6356 26.7540 27.7753 27.8252 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.3849 0.4906 ( 744 PWs) bands (ev): -33.3811 -33.3811 -11.6604 -11.6551 -9.8050 -9.7955 -8.8805 -8.8788 5.9745 5.9885 14.2402 14.2691 15.5982 15.6004 16.1368 16.2114 20.8574 20.8965 24.3629 24.3792 25.1252 25.1752 27.3470 27.4024 27.5727 27.5985 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.5132-0.0000 ( 746 PWs) bands (ev): -33.5939 -33.5939 -11.4120 -11.4120 -9.4808 -9.4808 -8.5305 -8.5305 6.1680 6.1680 13.8798 13.8798 17.1209 17.1209 17.9556 17.9556 18.2389 18.2389 24.6940 24.6940 24.7326 24.7326 25.9468 25.9468 27.2859 27.2859 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.5132 0.1226 ( 749 PWs) bands (ev): -33.5644 -33.5644 -11.4118 -11.4004 -9.4842 -9.4708 -8.7030 -8.6984 6.1379 6.1831 13.8451 13.8886 16.6714 16.7237 17.7722 17.7796 18.8676 18.9138 24.5369 24.6239 24.7148 24.8041 26.3979 26.4648 26.9479 26.9911 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.5132 0.2453 ( 746 PWs) bands (ev): -33.4884 -33.4884 -11.4356 -11.4152 -9.5774 -9.5420 -8.9754 -8.9698 6.0420 6.1031 13.7349 13.7456 16.5599 16.7093 16.7836 16.7860 20.2506 20.3447 24.2867 24.4259 24.9638 25.0489 26.7278 26.8441 27.2982 27.3815 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.5132 0.3679 ( 748 PWs) bands (ev): -33.4004 -33.4004 -11.5449 -11.5255 -9.8025 -9.7681 -9.0135 -9.0063 5.8403 5.8862 13.7919 13.8303 15.8221 15.8286 16.3705 16.5358 21.3756 21.4731 24.8510 25.0102 25.4052 25.4703 26.9149 27.0594 28.0224 28.0854 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.5132 0.4906 ( 740 PWs) bands (ev): -33.3416 -33.3416 -11.6753 -11.6679 -9.9139 -9.9012 -8.9698 -8.9674 5.6647 5.6810 14.1662 14.2120 15.2713 15.2730 15.8558 15.9486 21.8768 21.9099 25.7532 25.7670 25.8559 25.8841 27.5121 27.5853 28.3708 28.3971 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 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 ( 742 PWs) bands (ev): -33.7190 -33.7190 -10.9329 -10.9139 -8.9921 -8.9586 -8.5526 -8.5454 4.8956 4.9162 15.0636 15.0876 16.8591 16.9063 17.8888 17.8964 18.5572 18.5608 24.5100 24.5486 25.0849 25.1355 25.6668 25.7228 26.4915 26.5450 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1111 0.1925 0.1226 ( 743 PWs) bands (ev): -33.6883 -33.6882 -10.9721 -10.9548 -8.9896 -8.9632 -8.7161 -8.7106 5.1108 5.1340 15.2679 15.3020 16.7426 16.7771 17.3908 17.4227 18.9738 18.9981 23.5573 23.6521 24.3076 24.3637 26.3782 26.4469 26.8560 26.9274 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1111 0.1925 0.2453 ( 742 PWs) bands (ev): -33.6091 -33.6091 -11.1317 -11.1189 -9.2172 -9.2066 -8.8052 -8.7823 5.6322 5.6573 15.7267 15.7449 15.8136 15.8600 16.9677 17.0087 19.9828 20.0365 22.4489 22.5613 23.7382 23.7847 26.2276 26.3153 27.2314 27.3251 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1111 0.1925 0.3679 ( 741 PWs) bands (ev): -33.5172 -33.5172 -11.4301 -11.4225 -9.4799 -9.4663 -8.7249 -8.7033 6.2081 6.2283 14.6093 14.6227 16.1219 16.1531 16.8730 16.8811 20.3591 20.4362 22.2134 22.3019 24.4654 24.5175 25.4527 25.5097 26.7013 26.7978 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1111 0.1925 0.4906 ( 733 PWs) bands (ev): -33.4559 -33.4559 -11.6813 -11.6775 -9.5736 -9.5613 -8.6626 -8.6438 6.5919 6.5997 13.9000 13.9178 16.0629 16.0675 17.0232 17.0387 20.2983 20.3390 22.4575 22.5090 24.2456 24.2988 25.8586 25.9051 26.4295 26.4862 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1111 0.3208-0.0000 ( 743 PWs) bands (ev): -33.6582 -33.6582 -11.1589 -11.1115 -9.2951 -9.2162 -8.5637 -8.5489 5.5282 5.5814 14.3951 14.4040 17.3113 17.4000 17.8114 17.8177 18.3929 18.4073 23.7702 23.7985 24.6478 24.7086 25.7741 25.8405 27.2632 27.3259 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1111 0.3208 0.1226 ( 746 PWs) bands (ev): -33.6281 -33.6281 -11.1743 -11.1306 -9.2819 -9.2116 -8.7372 -8.7238 5.6377 5.6935 14.5838 14.6256 16.7668 16.8012 17.5133 17.5748 18.9436 18.9811 23.3565 23.4527 24.5140 24.5612 26.4404 26.4800 27.0754 27.1116 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1111 0.3208 0.2453 ( 737 PWs) bands (ev): -33.5501 -33.5501 -11.2602 -11.2271 -9.3720 -9.3493 -8.9654 -8.9338 5.8697 5.9227 14.8455 14.8872 15.9223 15.9688 17.0478 17.0826 19.8876 19.9547 23.0502 23.1754 24.3987 24.4645 26.3092 26.3982 27.6213 27.7170 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1111 0.3208 0.3679 ( 740 PWs) bands (ev): -33.4602 -33.4602 -11.4645 -11.4443 -9.6257 -9.6022 -8.9353 -8.8898 6.0610 6.0975 14.5417 14.5793 15.5098 15.5597 16.8465 16.8971 20.3549 20.4391 23.4579 23.5637 24.8053 24.9160 25.9633 26.0694 27.7055 27.8004 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1111 0.3208 0.4906 ( 738 PWs) bands (ev): -33.4004 -33.4004 -11.6614 -11.6500 -9.7357 -9.7124 -8.8738 -8.8322 6.1489 6.1613 14.3075 14.3547 15.0963 15.1149 17.0452 17.0777 20.3322 20.3743 23.9462 24.0190 24.6412 24.7036 26.9487 27.0316 27.3708 27.4794 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1111 0.4491-0.0000 ( 750 PWs) bands (ev): -33.6043 -33.6043 -11.3749 -11.3053 -9.5257 -9.4134 -8.5639 -8.5443 6.0632 6.1477 14.0485 14.0627 17.2573 17.2679 17.3568 17.4684 18.8215 18.8650 23.7968 23.8223 24.2825 24.3446 25.7978 25.8906 27.7397 27.8044 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1111 0.4491 0.1226 ( 747 PWs) bands (ev): -33.5744 -33.5744 -11.3725 -11.3074 -9.5073 -9.4032 -8.7413 -8.7231 6.0684 6.1541 14.1397 14.1920 16.6101 16.6407 17.4200 17.5018 19.2134 19.2663 23.5823 23.6710 24.6989 24.7446 26.2347 26.3342 27.3613 27.4230 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1111 0.4491 0.2453 ( 747 PWs) bands (ev): -33.4982 -33.4982 -11.4025 -11.3503 -9.5361 -9.4783 -9.0335 -9.0137 6.0296 6.1046 14.1333 14.1662 16.1713 16.2327 16.8482 16.8969 20.1890 20.2711 23.9062 24.0257 24.9026 24.9711 26.5239 26.6060 27.5796 27.6889 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1111 0.4491 0.3679 ( 739 PWs) bands (ev): -33.4095 -33.4095 -11.5263 -11.4918 -9.7407 -9.7126 -9.0785 -9.0238 5.9003 5.9468 14.0212 14.0550 15.3596 15.3929 16.8821 16.9874 20.9296 21.0207 24.8247 24.9714 25.2562 25.3269 26.4676 26.5843 28.2400 28.3352 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1111 0.4491 0.4906 ( 736 PWs) bands (ev): -33.3507 -33.3507 -11.6704 -11.6494 -9.8603 -9.8362 -9.0277 -8.9737 5.7746 5.7893 14.1547 14.1974 14.6336 14.6769 16.9855 17.0340 21.1669 21.2074 25.3695 25.4320 25.6778 25.7608 27.3368 27.3721 28.3775 28.4375 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1111 0.5774-0.0000 ( 760 PWs) bands (ev): -33.5831 -33.5831 -11.4636 -11.3865 -9.6088 -9.4850 -8.5618 -8.5407 6.2675 6.3653 13.9787 14.0038 17.0610 17.0703 17.2198 17.3321 19.0069 19.0532 24.1256 24.1961 24.2309 24.2837 25.5175 25.6586 27.8819 27.9466 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1111 0.5774 0.1226 ( 753 PWs) bands (ev): -33.5533 -33.5533 -11.4551 -11.3824 -9.5887 -9.4730 -8.7398 -8.7203 6.2292 6.3271 13.9982 14.0551 16.5401 16.5812 17.3289 17.4162 19.3020 19.3605 24.0766 24.1566 24.6207 24.6723 26.0224 26.1536 27.4706 27.5213 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1111 0.5774 0.2453 ( 746 PWs) bands (ev): -33.4773 -33.4773 -11.4654 -11.4059 -9.6019 -9.5293 -9.0476 -9.0344 6.0811 6.1641 13.8731 13.8992 16.3170 16.3830 16.6896 16.7654 20.3877 20.4739 24.2875 24.4049 25.2854 25.3536 26.5595 26.6213 27.3612 27.4975 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1111 0.5774 0.3679 ( 740 PWs) bands (ev): -33.3894 -33.3894 -11.5593 -11.5187 -9.7833 -9.7517 -9.1245 -9.0694 5.8308 5.8803 13.7840 13.8114 15.2930 15.3184 16.9203 17.0413 21.3708 21.4595 25.0777 25.2330 26.0029 26.0338 26.5661 26.6230 28.2386 28.3513 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1111 0.5774 0.4906 ( 739 PWs) bands (ev): -33.3311 -33.3311 -11.6820 -11.6565 -9.9035 -9.8812 -9.0806 -9.0238 5.6301 5.6454 13.9368 13.9671 14.5752 14.6249 16.9480 17.0002 21.7891 21.8285 25.7762 25.8446 26.5265 26.5812 27.3179 27.3476 28.7494 28.8058 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 0.0038 0.0002 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2222 0.3849-0.0000 ( 742 PWs) bands (ev): -33.6079 -33.6079 -11.3453 -11.2438 -9.5593 -9.3950 -8.5911 -8.5608 6.0398 6.1573 14.2144 14.2241 17.0230 17.1675 17.3434 17.3556 19.2336 19.2671 23.0655 23.0857 23.9472 24.0219 25.7868 25.8846 28.1356 28.2130 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2222 0.3849 0.1226 ( 745 PWs) bands (ev): -33.5783 -33.5783 -11.3454 -11.2518 -9.5274 -9.3738 -8.7782 -8.7476 6.0504 6.1620 14.4559 14.5183 16.3121 16.3495 17.3340 17.3898 19.5199 19.5692 22.9032 22.9925 24.6052 24.6311 26.1816 26.2884 27.7152 27.7882 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2222 0.3849 0.2453 ( 748 PWs) bands (ev): -33.5021 -33.5021 -11.3824 -11.3110 -9.4977 -9.4204 -9.0988 -9.0771 6.0314 6.1191 14.6654 14.7503 15.5837 15.5943 16.9093 16.9191 20.1926 20.2559 23.5439 23.6588 25.0974 25.1074 26.4849 26.5632 27.6936 27.7934 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2222 0.3849 0.3679 ( 743 PWs) bands (ev): -33.4135 -33.4135 -11.5155 -11.4712 -9.6859 -9.6596 -9.1525 -9.0658 5.9374 5.9859 14.2004 14.2308 15.1193 15.1544 17.1108 17.1639 20.6712 20.7446 24.8320 24.9731 25.4541 25.5239 26.0710 26.1334 28.3667 28.4658 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2222 0.3849 0.4906 ( 746 PWs) bands (ev): -33.3549 -33.3549 -11.6662 -11.6381 -9.8185 -9.7787 -9.0896 -9.0060 5.8404 5.8538 13.8807 13.8918 14.6753 14.7644 17.6150 17.6465 20.6919 20.7299 25.0269 25.0901 25.8045 25.9226 27.1734 27.2119 28.4577 28.5262 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2222 0.5132-0.0000 ( 748 PWs) bands (ev): -33.5752 -33.5752 -11.4598 -11.3218 -9.7387 -9.5208 -8.6042 -8.5657 6.3743 6.5367 14.2944 14.3201 16.5301 16.6975 17.0818 17.0980 20.0600 20.1074 22.9079 22.9459 23.4977 23.5702 25.0679 25.2007 28.6602 28.7415 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2222 0.5132 0.1226 ( 750 PWs) bands (ev): -33.5458 -33.5458 -11.4521 -11.3243 -9.6964 -9.4896 -8.7972 -8.7572 6.3133 6.4622 14.5174 14.5888 16.1131 16.1770 16.8914 16.9203 20.1415 20.1962 22.9373 22.9938 24.3546 24.4071 25.5921 25.7309 28.1971 28.2764 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2222 0.5132 0.2453 ( 755 PWs) bands (ev): -33.4706 -33.4706 -11.4637 -11.3645 -9.6090 -9.4634 -9.1687 -9.1555 6.1257 6.2332 14.3431 14.4152 15.8413 15.8547 16.5573 16.6107 20.6061 20.6663 23.7382 23.7904 25.4798 25.5664 26.6722 26.6903 27.5607 27.6102 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2222 0.5132 0.3679 ( 751 PWs) bands (ev): -33.3830 -33.3830 -11.5569 -11.4933 -9.7006 -9.6737 -9.3067 -9.1977 5.8597 5.9123 13.6692 13.7014 15.1569 15.2308 17.3459 17.4163 21.1189 21.1801 25.2214 25.2918 25.9488 26.0062 26.8199 26.9120 28.3864 28.5053 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2222 0.5132 0.4906 ( 746 PWs) bands (ev): -33.3247 -33.3247 -11.6785 -11.6365 -9.8461 -9.7977 -9.2451 -9.1339 5.6604 5.6724 13.2143 13.2272 14.8022 14.9217 17.9336 17.9664 21.3449 21.3747 25.5280 25.6095 26.8099 26.8392 27.4454 27.5875 29.0890 29.1512 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3333 0.5774-0.0000 ( 744 PWs) bands (ev): -33.5635 -33.5635 -11.4829 -11.3123 -9.8407 -9.5761 -8.6210 -8.5750 6.5052 6.6994 14.5929 14.5986 16.0076 16.2230 17.0300 17.0491 21.2904 21.3922 21.9276 21.9287 23.1756 23.2467 24.4643 24.6117 29.0516 29.1370 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3333 0.5774 0.1226 ( 747 PWs) bands (ev): -33.5343 -33.5343 -11.4741 -11.3168 -9.7876 -9.5351 -8.8204 -8.7710 6.4151 6.5892 15.0906 15.0916 15.5309 15.7019 16.6128 16.6424 20.9954 21.0586 22.2671 22.2688 24.2319 24.2979 25.0699 25.2115 28.5999 28.6859 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3333 0.5774 0.2453 ( 759 PWs) bands (ev): -33.4597 -33.4597 -11.4813 -11.3605 -9.6497 -9.4294 -9.2657 -9.2057 6.1674 6.2871 14.4471 14.5528 15.8227 15.8971 16.3093 16.3105 20.9574 20.9868 23.3178 23.3194 26.0846 26.1284 26.2306 26.2930 27.7427 27.7875 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3333 0.5774 0.3679 ( 750 PWs) bands (ev): -33.3722 -33.3722 -11.5659 -11.4888 -9.6496 -9.5772 -9.4863 -9.3058 5.8534 5.9071 13.4116 13.4578 15.2338 15.3492 17.5732 17.5755 21.2223 21.2358 24.9895 24.9946 26.1705 26.2297 27.8012 27.9277 27.9553 28.0353 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3333 0.5774 0.4906 ( 744 PWs) bands (ev): -33.3141 -33.3141 -11.6803 -11.6287 -9.8183 -9.7421 -9.3756 -9.2231 5.6314 5.6405 12.8105 12.8255 14.9576 15.1046 18.3334 18.3353 21.4744 21.4833 25.6258 25.7229 26.4730 26.4901 28.3009 28.4613 29.2864 29.3443 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 the Fermi energy is 21.7132 ev ! total energy = -138.64907309 Ry Harris-Foulkes estimate = -138.64907308 Ry estimated scf accuracy < 3.5E-09 Ry The total energy is the sum of the following terms: one-electron contribution = -2.33027270 Ry hartree contribution = 14.91362029 Ry xc contribution = -24.66674939 Ry ewald contribution = -126.56564696 Ry smearing contrib. (-TS) = -0.00002434 Ry convergence has been achieved in 9 iterations Writing output data file NbN.save init_run : 5.61s CPU 23.85s WALL ( 1 calls) electrons : 23.31s CPU 26.91s WALL ( 1 calls) Called by init_run: wfcinit : 1.79s CPU 4.14s WALL ( 1 calls) potinit : 0.34s CPU 2.22s WALL ( 1 calls) Called by electrons: c_bands : 18.95s CPU 19.61s WALL ( 9 calls) sum_band : 3.17s CPU 4.00s WALL ( 9 calls) v_of_rho : 0.18s CPU 1.34s WALL ( 10 calls) v_h : 0.01s CPU 0.01s WALL ( 10 calls) v_xc : 0.16s CPU 0.70s WALL ( 10 calls) newd : 0.44s CPU 1.14s WALL ( 10 calls) mix_rho : 0.40s CPU 1.39s WALL ( 9 calls) Called by c_bands: init_us_2 : 0.01s CPU 0.05s WALL ( 1140 calls) cegterg : 18.22s CPU 18.33s WALL ( 540 calls) Called by sum_band: sum_band:bec : 0.23s CPU 0.34s WALL ( 540 calls) addusdens : 0.09s CPU 0.09s WALL ( 9 calls) Called by *egterg: h_psi : 11.74s CPU 12.68s WALL ( 1663 calls) s_psi : 0.68s CPU 0.98s WALL ( 1663 calls) g_psi : 0.01s CPU 0.01s WALL ( 1063 calls) cdiaghg : 3.45s CPU 3.65s WALL ( 1603 calls) cegterg:over : 1.53s CPU 1.22s WALL ( 1063 calls) cegterg:upda : 0.02s CPU 0.07s WALL ( 1063 calls) cegterg:last : 0.00s CPU 0.04s WALL ( 540 calls) Called by h_psi: h_psi:vloc : 9.58s CPU 10.45s WALL ( 1663 calls) h_psi:vnl : 2.16s CPU 2.17s WALL ( 1663 calls) add_vuspsi : 0.21s CPU 0.59s WALL ( 1663 calls) General routines calbec : 2.55s CPU 1.91s WALL ( 2203 calls) fft : 0.60s CPU 1.87s WALL ( 294 calls) ffts : 0.11s CPU 0.21s WALL ( 76 calls) fftw : 11.15s CPU 11.78s WALL ( 164088 calls) interpolate : 0.18s CPU 0.28s WALL ( 76 calls) Parallel routines fft_scatter : 8.84s CPU 9.18s WALL ( 164458 calls) PWSCF : 0m34.49s CPU 1m29.89s WALL This run was terminated on: 17:30:46 30Jul2015 =------------------------------------------------------------------------------= JOB DONE. =------------------------------------------------------------------------------=