Program PWSCF v.5.3.0 (svn rev. 11974) starts on 5Jan2017 at 20:55:28 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 23 14 4 465 210 38 Max 24 15 5 471 222 43 Sum 859 511 163 16889 7799 1459 bravais-lattice index = 14 lattice parameter (alat) = 6.2830 a.u. unit-cell volume = 175.3817 (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 = 0.7000 number of iterations used = 8 plain mixing Exchange-correlation = PBE ( 1 4 3 4 0 0) Non magnetic calculation with spin-orbit celldm(1)= 6.282991 celldm(2)= 1.000000 celldm(3)= 1.000000 celldm(4)= 0.500000 celldm(5)= 0.500000 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) = ( 0.500000 0.288675 0.816497 ) reciprocal axes: (cart. coord. in units 2 pi/alat) b(1) = ( 1.000000 -0.577350 -0.408248 ) b(2) = ( 0.000000 1.154701 -0.408248 ) b(3) = ( 0.000000 0.000000 1.224745 ) 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 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 ) ( 1 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) = ( -1 1 0 ) ( -1 0 0 ) ( -1 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) = ( 0 -1 0 ) ( 1 -1 0 ) ( 0 -1 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) = ( 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 [1,1,0] cryst. s( 6) = ( -1 1 0 ) ( 0 1 0 ) ( 0 1 -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 ) ( -1 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) = ( 1 -1 0 ) ( 1 0 0 ) ( 1 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) = ( 0 1 0 ) ( -1 1 0 ) ( 0 1 -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) = ( 0 1 0 ) ( 1 0 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) = ( 1 -1 0 ) ( 0 -1 0 ) ( 0 -1 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= 85 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 0.1360828), wk = 0.0027435 k( 3) = ( 0.0000000 0.0000000 0.2721655), wk = 0.0027435 k( 4) = ( 0.0000000 0.0000000 0.4082483), wk = 0.0027435 k( 5) = ( 0.0000000 0.0000000 0.5443311), wk = 0.0027435 k( 6) = ( 0.0000000 0.1283001 -0.0453609), wk = 0.0082305 k( 7) = ( 0.0000000 0.1283001 0.0907218), wk = 0.0082305 k( 8) = ( 0.0000000 0.1283001 0.2268046), wk = 0.0082305 k( 9) = ( 0.0000000 0.1283001 0.3628874), wk = 0.0082305 k( 10) = ( 0.0000000 0.1283001 0.4989701), wk = 0.0082305 k( 11) = ( 0.0000000 0.1283001 -0.5896920), wk = 0.0082305 k( 12) = ( 0.0000000 0.1283001 -0.4536092), wk = 0.0082305 k( 13) = ( 0.0000000 0.1283001 -0.3175264), wk = 0.0082305 k( 14) = ( 0.0000000 0.1283001 -0.1814437), wk = 0.0082305 k( 15) = ( 0.0000000 0.2566001 -0.0907218), wk = 0.0082305 k( 16) = ( 0.0000000 0.2566001 0.0453609), wk = 0.0082305 k( 17) = ( 0.0000000 0.2566001 0.1814437), wk = 0.0082305 k( 18) = ( 0.0000000 0.2566001 0.3175264), wk = 0.0082305 k( 19) = ( 0.0000000 0.2566001 0.4536092), wk = 0.0082305 k( 20) = ( 0.0000000 0.2566001 -0.6350529), wk = 0.0082305 k( 21) = ( 0.0000000 0.2566001 -0.4989701), wk = 0.0082305 k( 22) = ( 0.0000000 0.2566001 -0.3628874), wk = 0.0082305 k( 23) = ( 0.0000000 0.2566001 -0.2268046), wk = 0.0082305 k( 24) = ( 0.0000000 0.3849002 -0.1360828), wk = 0.0082305 k( 25) = ( 0.0000000 0.3849002 -0.0000000), wk = 0.0082305 k( 26) = ( 0.0000000 0.3849002 0.1360828), wk = 0.0082305 k( 27) = ( 0.0000000 0.3849002 0.2721655), wk = 0.0082305 k( 28) = ( 0.0000000 0.3849002 0.4082483), wk = 0.0082305 k( 29) = ( 0.0000000 0.3849002 -0.6804138), wk = 0.0082305 k( 30) = ( 0.0000000 0.3849002 -0.5443311), wk = 0.0082305 k( 31) = ( 0.0000000 0.3849002 -0.4082483), wk = 0.0082305 k( 32) = ( 0.0000000 0.3849002 -0.2721655), wk = 0.0082305 k( 33) = ( 0.0000000 0.5132002 -0.1814437), wk = 0.0082305 k( 34) = ( 0.0000000 0.5132002 -0.0453609), wk = 0.0082305 k( 35) = ( 0.0000000 0.5132002 0.0907218), wk = 0.0082305 k( 36) = ( 0.0000000 0.5132002 0.2268046), wk = 0.0082305 k( 37) = ( 0.0000000 0.5132002 0.3628874), wk = 0.0082305 k( 38) = ( 0.0000000 0.5132002 -0.7257747), wk = 0.0082305 k( 39) = ( 0.0000000 0.5132002 -0.5896920), wk = 0.0082305 k( 40) = ( 0.0000000 0.5132002 -0.4536092), wk = 0.0082305 k( 41) = ( 0.0000000 0.5132002 -0.3175264), wk = 0.0082305 k( 42) = ( 0.1111111 0.1924501 -0.1360828), wk = 0.0164609 k( 43) = ( 0.1111111 0.1924501 -0.0000000), wk = 0.0082305 k( 44) = ( 0.1111111 0.1924501 0.2721655), wk = 0.0164609 k( 45) = ( 0.1111111 0.1924501 0.4082483), wk = 0.0164609 k( 46) = ( 0.1111111 0.1924501 -0.6804138), wk = 0.0164609 k( 47) = ( 0.1111111 0.3207501 -0.1814437), wk = 0.0164609 k( 48) = ( 0.1111111 0.3207501 -0.0453609), wk = 0.0164609 k( 49) = ( 0.1111111 0.3207501 0.0907218), wk = 0.0164609 k( 50) = ( 0.1111111 0.3207501 0.2268046), wk = 0.0164609 k( 51) = ( 0.1111111 0.3207501 0.3628874), wk = 0.0164609 k( 52) = ( 0.1111111 0.3207501 -0.7257747), wk = 0.0164609 k( 53) = ( 0.1111111 0.3207501 -0.5896920), wk = 0.0164609 k( 54) = ( 0.1111111 0.3207501 -0.4536092), wk = 0.0164609 k( 55) = ( 0.1111111 0.3207501 -0.3175264), wk = 0.0164609 k( 56) = ( 0.1111111 0.4490502 -0.2268046), wk = 0.0164609 k( 57) = ( 0.1111111 0.4490502 -0.0907218), wk = 0.0164609 k( 58) = ( 0.1111111 0.4490502 0.0453609), wk = 0.0164609 k( 59) = ( 0.1111111 0.4490502 0.1814437), wk = 0.0164609 k( 60) = ( 0.1111111 0.4490502 0.3175264), wk = 0.0164609 k( 61) = ( 0.1111111 0.4490502 -0.7711357), wk = 0.0164609 k( 62) = ( 0.1111111 0.4490502 -0.6350529), wk = 0.0164609 k( 63) = ( 0.1111111 0.4490502 -0.4989701), wk = 0.0164609 k( 64) = ( 0.1111111 0.4490502 -0.3628874), wk = 0.0164609 k( 65) = ( 0.1111111 -0.5773503 0.1360828), wk = 0.0164609 k( 66) = ( 0.1111111 -0.5773503 0.4082483), wk = 0.0164609 k( 67) = ( 0.1111111 -0.5773503 0.5443311), wk = 0.0164609 k( 68) = ( 0.1111111 -0.5773503 0.6804138), wk = 0.0164609 k( 69) = ( 0.1111111 -0.5773503 -0.4082483), wk = 0.0082305 k( 70) = ( 0.2222222 0.3849002 -0.2721655), wk = 0.0164609 k( 71) = ( 0.2222222 0.3849002 -0.1360828), wk = 0.0164609 k( 72) = ( 0.2222222 0.3849002 -0.0000000), wk = 0.0082305 k( 73) = ( 0.2222222 0.3849002 -0.8164966), wk = 0.0164609 k( 74) = ( 0.2222222 0.3849002 -0.6804138), wk = 0.0164609 k( 75) = ( 0.2222222 -0.6415003 0.0907218), wk = 0.0164609 k( 76) = ( 0.2222222 -0.6415003 0.2268046), wk = 0.0164609 k( 77) = ( 0.2222222 -0.6415003 0.3628874), wk = 0.0164609 k( 78) = ( 0.2222222 -0.6415003 0.4989701), wk = 0.0164609 k( 79) = ( 0.2222222 -0.6415003 0.6350529), wk = 0.0164609 k( 80) = ( 0.2222222 -0.6415003 -0.4536092), wk = 0.0164609 k( 81) = ( 0.2222222 -0.6415003 -0.3175264), wk = 0.0164609 k( 82) = ( 0.2222222 -0.6415003 -0.1814437), wk = 0.0164609 k( 83) = ( 0.2222222 -0.6415003 -0.0453609), wk = 0.0164609 k( 84) = ( 0.3333333 -0.5773503 -0.0000000), wk = 0.0082305 k( 85) = ( 0.3333333 -0.5773503 0.1360828), wk = 0.0164609 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 = 0.0082305 k( 8) = ( 0.0000000 0.1111111 0.2222222), wk = 0.0082305 k( 9) = ( 0.0000000 0.1111111 0.3333333), wk = 0.0082305 k( 10) = ( 0.0000000 0.1111111 0.4444444), wk = 0.0082305 k( 11) = ( 0.0000000 0.1111111 -0.4444444), wk = 0.0082305 k( 12) = ( 0.0000000 0.1111111 -0.3333333), wk = 0.0082305 k( 13) = ( 0.0000000 0.1111111 -0.2222222), wk = 0.0082305 k( 14) = ( 0.0000000 0.1111111 -0.1111111), wk = 0.0082305 k( 15) = ( 0.0000000 0.2222222 -0.0000000), wk = 0.0082305 k( 16) = ( 0.0000000 0.2222222 0.1111111), wk = 0.0082305 k( 17) = ( 0.0000000 0.2222222 0.2222222), wk = 0.0082305 k( 18) = ( 0.0000000 0.2222222 0.3333333), wk = 0.0082305 k( 19) = ( 0.0000000 0.2222222 0.4444444), wk = 0.0082305 k( 20) = ( 0.0000000 0.2222222 -0.4444444), wk = 0.0082305 k( 21) = ( 0.0000000 0.2222222 -0.3333333), wk = 0.0082305 k( 22) = ( 0.0000000 0.2222222 -0.2222222), wk = 0.0082305 k( 23) = ( 0.0000000 0.2222222 -0.1111111), wk = 0.0082305 k( 24) = ( 0.0000000 0.3333333 0.0000000), wk = 0.0082305 k( 25) = ( 0.0000000 0.3333333 0.1111111), wk = 0.0082305 k( 26) = ( 0.0000000 0.3333333 0.2222222), wk = 0.0082305 k( 27) = ( 0.0000000 0.3333333 0.3333333), wk = 0.0082305 k( 28) = ( 0.0000000 0.3333333 0.4444444), wk = 0.0082305 k( 29) = ( 0.0000000 0.3333333 -0.4444444), wk = 0.0082305 k( 30) = ( 0.0000000 0.3333333 -0.3333333), wk = 0.0082305 k( 31) = ( 0.0000000 0.3333333 -0.2222222), wk = 0.0082305 k( 32) = ( 0.0000000 0.3333333 -0.1111111), wk = 0.0082305 k( 33) = ( 0.0000000 0.4444444 -0.0000000), wk = 0.0082305 k( 34) = ( 0.0000000 0.4444444 0.1111111), wk = 0.0082305 k( 35) = ( 0.0000000 0.4444444 0.2222222), wk = 0.0082305 k( 36) = ( 0.0000000 0.4444444 0.3333333), wk = 0.0082305 k( 37) = ( 0.0000000 0.4444444 0.4444444), wk = 0.0082305 k( 38) = ( 0.0000000 0.4444444 -0.4444444), wk = 0.0082305 k( 39) = ( 0.0000000 0.4444444 -0.3333333), wk = 0.0082305 k( 40) = ( 0.0000000 0.4444444 -0.2222222), wk = 0.0082305 k( 41) = ( 0.0000000 0.4444444 -0.1111111), wk = 0.0082305 k( 42) = ( 0.1111111 0.2222222 -0.0000000), wk = 0.0164609 k( 43) = ( 0.1111111 0.2222222 0.1111111), wk = 0.0082305 k( 44) = ( 0.1111111 0.2222222 0.3333333), wk = 0.0164609 k( 45) = ( 0.1111111 0.2222222 0.4444444), wk = 0.0164609 k( 46) = ( 0.1111111 0.2222222 -0.4444444), wk = 0.0164609 k( 47) = ( 0.1111111 0.3333333 -0.0000000), wk = 0.0164609 k( 48) = ( 0.1111111 0.3333333 0.1111111), wk = 0.0164609 k( 49) = ( 0.1111111 0.3333333 0.2222222), wk = 0.0164609 k( 50) = ( 0.1111111 0.3333333 0.3333333), wk = 0.0164609 k( 51) = ( 0.1111111 0.3333333 0.4444444), wk = 0.0164609 k( 52) = ( 0.1111111 0.3333333 -0.4444444), wk = 0.0164609 k( 53) = ( 0.1111111 0.3333333 -0.3333333), wk = 0.0164609 k( 54) = ( 0.1111111 0.3333333 -0.2222222), wk = 0.0164609 k( 55) = ( 0.1111111 0.3333333 -0.1111111), wk = 0.0164609 k( 56) = ( 0.1111111 0.4444444 0.0000000), wk = 0.0164609 k( 57) = ( 0.1111111 0.4444444 0.1111111), wk = 0.0164609 k( 58) = ( 0.1111111 0.4444444 0.2222222), wk = 0.0164609 k( 59) = ( 0.1111111 0.4444444 0.3333333), wk = 0.0164609 k( 60) = ( 0.1111111 0.4444444 0.4444444), wk = 0.0164609 k( 61) = ( 0.1111111 0.4444444 -0.4444444), wk = 0.0164609 k( 62) = ( 0.1111111 0.4444444 -0.3333333), wk = 0.0164609 k( 63) = ( 0.1111111 0.4444444 -0.2222222), wk = 0.0164609 k( 64) = ( 0.1111111 0.4444444 -0.1111111), wk = 0.0164609 k( 65) = ( 0.1111111 -0.4444444 -0.0000000), wk = 0.0164609 k( 66) = ( 0.1111111 -0.4444444 0.2222222), wk = 0.0164609 k( 67) = ( 0.1111111 -0.4444444 0.3333333), wk = 0.0164609 k( 68) = ( 0.1111111 -0.4444444 0.4444444), wk = 0.0164609 k( 69) = ( 0.1111111 -0.4444444 -0.4444444), wk = 0.0082305 k( 70) = ( 0.2222222 0.4444444 -0.0000000), wk = 0.0164609 k( 71) = ( 0.2222222 0.4444444 0.1111111), wk = 0.0164609 k( 72) = ( 0.2222222 0.4444444 0.2222222), wk = 0.0082305 k( 73) = ( 0.2222222 0.4444444 -0.4444444), wk = 0.0164609 k( 74) = ( 0.2222222 0.4444444 -0.3333333), wk = 0.0164609 k( 75) = ( 0.2222222 -0.4444444 -0.0000000), wk = 0.0164609 k( 76) = ( 0.2222222 -0.4444444 0.1111111), wk = 0.0164609 k( 77) = ( 0.2222222 -0.4444444 0.2222222), wk = 0.0164609 k( 78) = ( 0.2222222 -0.4444444 0.3333333), wk = 0.0164609 k( 79) = ( 0.2222222 -0.4444444 0.4444444), wk = 0.0164609 k( 80) = ( 0.2222222 -0.4444444 -0.4444444), wk = 0.0164609 k( 81) = ( 0.2222222 -0.4444444 -0.3333333), wk = 0.0164609 k( 82) = ( 0.2222222 -0.4444444 -0.2222222), wk = 0.0164609 k( 83) = ( 0.2222222 -0.4444444 -0.1111111), wk = 0.0164609 k( 84) = ( 0.3333333 -0.3333333 -0.0000000), wk = 0.0082305 k( 85) = ( 0.3333333 -0.3333333 0.1111111), wk = 0.0164609 Dense grid: 16889 G-vectors FFT dimensions: ( 36, 36, 36) Smooth grid: 7799 G-vectors FFT dimensions: ( 27, 27, 27) Largest allocated arrays est. size (Mb) dimensions Kohn-Sham Wavefunctions 0.02 Mb ( 52, 26) NL pseudopotentials 0.02 Mb ( 26, 48) Each V/rho on FFT grid 0.02 Mb ( 1296) Each G-vector array 0.00 Mb ( 466) G-vector shells 0.00 Mb ( 165) Largest temporary arrays est. size (Mb) dimensions Auxiliary wavefunctions 0.08 Mb ( 52, 104) Each subspace H/S matrix 0.01 Mb ( 26, 26) Each matrix 0.04 Mb ( 48, 2, 26) Arrays for rho mixing 0.16 Mb ( 1296, 8) Check: negative/imaginary core charge= -0.000005 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 2.2 secs per-process dynamical memory: 17.2 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 total cpu time spent up to now is 3.8 secs total energy = -138.28055217 Ry Harris-Foulkes estimate = -138.74337485 Ry estimated scf accuracy < 0.58027365 Ry iteration # 2 ecut= 48.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.22E-03, avg # of iterations = 2.5 total cpu time spent up to now is 5.9 secs total energy = -138.09415726 Ry Harris-Foulkes estimate = -139.13821601 Ry estimated scf accuracy < 3.08134673 Ry iteration # 3 ecut= 48.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.22E-03, avg # of iterations = 2.0 total cpu time spent up to now is 7.7 secs total energy = -138.61678307 Ry Harris-Foulkes estimate = -138.62023559 Ry estimated scf accuracy < 0.02168016 Ry iteration # 4 ecut= 48.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.20E-04, avg # of iterations = 1.2 total cpu time spent up to now is 9.1 secs total energy = -138.61164143 Ry Harris-Foulkes estimate = -138.61742602 Ry estimated scf accuracy < 0.01114692 Ry iteration # 5 ecut= 48.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 6.19E-05, avg # of iterations = 2.2 total cpu time spent up to now is 11.0 secs total energy = -138.61474332 Ry Harris-Foulkes estimate = -138.61541047 Ry estimated scf accuracy < 0.00247027 Ry iteration # 6 ecut= 48.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.37E-05, avg # of iterations = 1.2 total cpu time spent up to now is 12.4 secs total energy = -138.61462047 Ry Harris-Foulkes estimate = -138.61487123 Ry estimated scf accuracy < 0.00056605 Ry iteration # 7 ecut= 48.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.14E-06, avg # of iterations = 2.1 total cpu time spent up to now is 14.1 secs total energy = -138.61473162 Ry Harris-Foulkes estimate = -138.61473295 Ry estimated scf accuracy < 0.00000388 Ry iteration # 8 ecut= 48.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.15E-08, avg # of iterations = 2.0 total cpu time spent up to now is 15.9 secs total energy = -138.61473263 Ry Harris-Foulkes estimate = -138.61473265 Ry estimated scf accuracy < 0.00000024 Ry iteration # 9 ecut= 48.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.34E-09, avg # of iterations = 1.4 total cpu time spent up to now is 17.4 secs total energy = -138.61473257 Ry Harris-Foulkes estimate = -138.61473264 Ry estimated scf accuracy < 0.00000017 Ry iteration # 10 ecut= 48.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 9.28E-10, avg # of iterations = 2.0 total cpu time spent up to now is 19.1 secs End of self-consistent calculation k = 0.0000 0.0000 0.0000 ( 941 PWs) bands (ev): -40.0578 -40.0578 -17.3611 -17.3611 -15.2106 -15.2106 -15.2106 -15.2106 0.1590 0.1590 13.6622 13.6622 13.7198 13.7198 13.7198 13.7198 14.8610 14.8610 14.8610 14.8610 14.9628 14.9628 16.2958 16.2958 16.2958 16.2958 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 0.5205 0.5205 0.5205 0.5205 k = 0.0000 0.0000 0.1361 ( 959 PWs) bands (ev): -40.0523 -40.0523 -17.3817 -17.3817 -15.2557 -15.2557 -15.2167 -15.2167 0.3331 0.3331 12.6569 12.6569 12.9717 12.9717 12.9786 12.9786 15.1807 15.1807 15.1898 15.1898 15.3377 15.3377 17.1563 17.1563 17.1606 17.1606 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 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.0000 0.2722 ( 965 PWs) bands (ev): -40.0369 -40.0369 -17.4353 -17.4353 -15.3650 -15.3650 -15.2323 -15.2323 0.7936 0.7936 11.0574 11.0574 11.9344 11.9344 11.9425 11.9425 15.8001 15.8001 15.8361 15.8361 15.9141 15.9141 18.7550 18.7550 18.7578 18.7578 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 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.0000 0.4082 ( 968 PWs) bands (ev): -40.0192 -40.0192 -17.4993 -17.4993 -15.4813 -15.4813 -15.2499 -15.2499 1.3653 1.3653 9.6823 9.6823 11.1538 11.1538 11.1688 11.1688 16.6152 16.6152 16.6732 16.6732 16.7435 16.7435 20.3170 20.3170 20.3173 20.3174 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 = 0.0000 0.0000 0.5443 ( 972 PWs) bands (ev): -40.0077 -40.0077 -17.5429 -17.5429 -15.5527 -15.5527 -15.2613 -15.2613 1.7817 1.7817 8.8676 8.8676 10.7469 10.7469 10.7649 10.7649 17.3236 17.3236 17.3389 17.3389 17.6427 17.6427 20.6107 20.6107 21.3677 21.3677 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 = 0.0000 0.1283-0.0454 ( 959 PWs) bands (ev): -40.0523 -40.0523 -17.3817 -17.3817 -15.2557 -15.2557 -15.2167 -15.2167 0.3331 0.3331 12.6569 12.6569 12.9717 12.9717 12.9786 12.9786 15.1807 15.1807 15.1898 15.1898 15.3377 15.3377 17.1563 17.1563 17.1606 17.1606 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 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.1283 0.0907 ( 970 PWs) bands (ev): -40.0506 -40.0506 -17.3881 -17.3881 -15.2580 -15.2580 -15.2313 -15.2313 0.3779 0.3779 12.0495 12.0495 13.1847 13.1847 13.2353 13.2353 14.5357 14.5357 15.7500 15.7500 15.8116 15.8116 16.4279 16.4279 17.3426 17.3426 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 0.0001 0.0001 0.0000 0.0000 k = 0.0000 0.1283 0.2268 ( 970 PWs) bands (ev): -40.0382 -40.0382 -17.4296 -17.4296 -15.3411 -15.3411 -15.2479 -15.2479 0.7042 0.7042 11.0055 11.0055 12.3353 12.3353 12.5581 12.5581 14.6896 14.6896 16.2642 16.2642 16.3990 16.3990 17.4615 17.4615 18.3146 18.3146 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 0.9175 0.9175 0.0006 0.0006 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.1283 0.3629 ( 980 PWs) bands (ev): -40.0215 -40.0215 -17.4888 -17.4888 -15.4518 -15.4518 -15.2677 -15.2677 1.1831 1.1831 10.0261 10.0261 11.3464 11.3464 11.7112 11.7112 15.3170 15.3170 16.9622 16.9622 17.1132 17.1132 19.0033 19.0033 19.6694 19.6694 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 0.4990 ( 991 PWs) bands (ev): -40.0081 -40.0081 -17.5380 -17.5380 -15.5353 -15.5353 -15.2840 -15.2840 1.6059 1.6059 9.2622 9.2622 10.8427 10.8427 11.0860 11.0860 16.2378 16.2378 17.4927 17.4927 17.7513 17.7513 20.4321 20.4321 20.4751 20.4751 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 0.9872 0.9872 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.1283-0.5897 ( 994 PWs) bands (ev): -40.0044 -40.0044 -17.5522 -17.5522 -15.5585 -15.5585 -15.2886 -15.2886 1.7463 1.7463 9.0115 9.0115 10.7993 10.7993 10.8283 10.8283 17.0802 17.0802 17.3645 17.3645 17.6965 17.6965 20.3884 20.3884 21.4259 21.4259 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 = 0.0000 0.1283-0.4536 ( 982 PWs) bands (ev): -40.0117 -40.0117 -17.5242 -17.5242 -15.5135 -15.5135 -15.2785 -15.2785 1.5131 1.5131 9.4255 9.4255 10.9047 10.9047 11.2023 11.2023 16.6245 16.6245 16.6940 16.6940 17.6109 17.6109 19.5325 19.5325 21.3075 21.3075 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 = 0.0000 0.1283-0.3175 ( 975 PWs) bands (ev): -40.0272 -40.0272 -17.4686 -17.4686 -15.4178 -15.4178 -15.2576 -15.2576 1.0478 1.0478 10.3797 10.3797 11.3741 11.3741 11.8885 11.8885 15.8335 15.8335 16.0692 16.0692 16.9842 16.9842 18.1062 18.1062 20.2028 20.2028 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 0.1283-0.1814 ( 967 PWs) bands (ev): -40.0432 -40.0432 -17.4128 -17.4128 -15.3146 -15.3146 -15.2334 -15.2334 0.5893 0.5893 11.6004 11.6004 12.1434 12.1434 12.6683 12.6683 15.2653 15.2653 15.6854 15.6854 16.0806 16.0806 17.0234 17.0234 18.6517 18.6517 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 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.2566-0.0907 ( 965 PWs) bands (ev): -40.0369 -40.0369 -17.4353 -17.4353 -15.3650 -15.3650 -15.2323 -15.2323 0.7936 0.7936 11.0574 11.0574 11.9344 11.9344 11.9425 11.9425 15.8001 15.8001 15.8361 15.8361 15.9141 15.9141 18.7550 18.7550 18.7578 18.7578 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 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.2566 0.0454 ( 970 PWs) bands (ev): -40.0382 -40.0382 -17.4296 -17.4296 -15.3411 -15.3411 -15.2479 -15.2479 0.7042 0.7042 11.0055 11.0055 12.3353 12.3353 12.5581 12.5581 14.6896 14.6896 16.2642 16.2642 16.3990 16.3990 17.4615 17.4615 18.3146 18.3146 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 0.9175 0.9175 0.0006 0.0006 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.2566 0.1814 ( 982 PWs) bands (ev): -40.0303 -40.0303 -17.4551 -17.4551 -15.3697 -15.3697 -15.2834 -15.2834 0.8070 0.8070 10.5081 10.5081 12.7886 12.7886 12.8536 12.8536 13.7657 13.7657 16.7670 16.7670 17.0937 17.0937 17.1773 17.1773 18.0731 18.0731 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 0.3175 ( 985 PWs) bands (ev): -40.0165 -40.0165 -17.5001 -17.5001 -15.4470 -15.4470 -15.3107 -15.3107 1.0458 1.0458 10.1672 10.1672 12.0410 12.0410 12.4023 12.4023 14.0671 14.0671 17.2780 17.2780 17.6598 17.6598 17.9975 17.9975 18.8694 18.8694 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 0.4536 ( 988 PWs) bands (ev): -40.0037 -40.0037 -17.5431 -17.5431 -15.5182 -15.5182 -15.3359 -15.3359 1.3194 1.3194 9.9668 9.9668 11.2006 11.2006 11.7346 11.7346 14.8739 14.8739 17.7753 17.7753 18.0077 18.0077 19.2139 19.2139 19.7613 19.7613 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 0.2566-0.6351 ( 985 PWs) bands (ev): -39.9976 -39.9976 -17.5632 -17.5632 -15.5509 -15.5509 -15.3487 -15.3487 1.5148 1.5148 9.6987 9.6987 10.9657 10.9657 11.2127 11.2127 15.9664 15.9664 17.5884 17.5884 17.7823 17.7823 19.8334 19.8334 20.6070 20.6070 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 0.2566-0.4990 ( 990 PWs) bands (ev): -40.0016 -40.0016 -17.5514 -17.5514 -15.5357 -15.5357 -15.3375 -15.3375 1.5335 1.5335 9.5650 9.5650 10.9636 10.9636 11.1847 11.1847 16.9325 16.9325 16.9649 16.9649 17.3649 17.3649 18.9884 18.9884 21.4665 21.4665 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.2566-0.3629 ( 987 PWs) bands (ev): -40.0134 -40.0134 -17.5140 -17.5140 -15.4829 -15.4829 -15.3021 -15.3021 1.3471 1.3471 9.8056 9.8056 11.0266 11.0266 11.5532 11.5532 16.2528 16.2528 16.7536 16.7536 17.4557 17.4557 18.1738 18.1738 21.2807 21.2807 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 0.9625 0.9625 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.2566-0.2268 ( 975 PWs) bands (ev): -40.0272 -40.0272 -17.4686 -17.4686 -15.4178 -15.4178 -15.2576 -15.2576 1.0478 1.0478 10.3797 10.3797 11.3741 11.3741 11.8885 11.8885 15.8335 15.8335 16.0692 16.0692 16.9842 16.9842 18.1062 18.1062 20.2028 20.2028 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 0.3849-0.1361 ( 968 PWs) bands (ev): -40.0192 -40.0192 -17.4993 -17.4993 -15.4813 -15.4813 -15.2499 -15.2499 1.3653 1.3653 9.6823 9.6823 11.1538 11.1538 11.1688 11.1688 16.6152 16.6152 16.6732 16.6732 16.7435 16.7435 20.3170 20.3170 20.3173 20.3174 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 = 0.0000 0.3849-0.0000 ( 980 PWs) bands (ev): -40.0215 -40.0215 -17.4888 -17.4888 -15.4518 -15.4518 -15.2677 -15.2677 1.1831 1.1831 10.0261 10.0261 11.3464 11.3464 11.7112 11.7112 15.3170 15.3170 16.9622 16.9622 17.1132 17.1132 19.0033 19.0033 19.6694 19.6694 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 0.1361 ( 985 PWs) bands (ev): -40.0165 -40.0165 -17.5001 -17.5001 -15.4470 -15.4470 -15.3107 -15.3107 1.0458 1.0458 10.1672 10.1672 12.0410 12.0410 12.4023 12.4023 14.0671 14.0671 17.2780 17.2780 17.6598 17.6598 17.9975 17.9975 18.8694 18.8694 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 0.2722 ( 1002 PWs) bands (ev): -40.0074 -40.0074 -17.5287 -17.5287 -15.4840 -15.4840 -15.3426 -15.3426 0.9971 0.9971 10.3387 10.3387 12.7565 12.7565 12.8362 12.8362 13.0455 13.0455 17.2043 17.2043 18.0278 18.0278 18.1312 18.1312 18.7414 18.7414 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 0.4082 ( 992 PWs) bands (ev): -39.9973 -39.9973 -17.5588 -17.5588 -15.5268 -15.5268 -15.3705 -15.3705 1.0573 1.0573 10.6053 10.6053 11.9207 11.9207 12.5030 12.5030 13.7226 13.7226 17.8626 17.8626 18.2090 18.2090 18.3319 18.3319 19.1616 19.1616 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 0.3849-0.6804 ( 984 PWs) bands (ev): -39.9918 -39.9918 -17.5747 -17.5747 -15.5447 -15.5447 -15.3954 -15.3954 1.2143 1.2143 10.6932 10.6932 11.1685 11.1685 11.8783 11.8783 14.6884 14.6884 17.9323 17.9323 18.0823 18.0823 19.2814 19.2814 19.3510 19.3510 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 0.3849-0.5443 ( 981 PWs) bands (ev): -39.9935 -39.9935 -17.5709 -17.5709 -15.5443 -15.5443 -15.3879 -15.3879 1.4070 1.4070 10.0891 10.0891 11.1238 11.1238 11.3165 11.3165 15.9161 15.9161 17.4484 17.4484 17.7343 17.7343 18.9489 18.9489 20.6771 20.6771 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 0.3849-0.4082 ( 990 PWs) bands (ev): -40.0016 -40.0016 -17.5514 -17.5514 -15.5357 -15.5357 -15.3375 -15.3375 1.5335 1.5335 9.5650 9.5650 10.9636 10.9636 11.1847 11.1847 16.9325 16.9325 16.9649 16.9649 17.3649 17.3649 18.9884 18.9884 21.4665 21.4665 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.3849-0.2722 ( 982 PWs) bands (ev): -40.0117 -40.0117 -17.5242 -17.5242 -15.5135 -15.5135 -15.2785 -15.2785 1.5131 1.5131 9.4255 9.4255 10.9047 10.9047 11.2023 11.2023 16.6245 16.6245 16.6940 16.6940 17.6109 17.6109 19.5325 19.5325 21.3075 21.3075 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 = 0.0000 0.5132-0.1814 ( 972 PWs) bands (ev): -40.0077 -40.0077 -17.5429 -17.5429 -15.5527 -15.5527 -15.2613 -15.2613 1.7817 1.7817 8.8676 8.8676 10.7469 10.7469 10.7649 10.7649 17.3236 17.3236 17.3389 17.3389 17.6427 17.6427 20.6107 20.6107 21.3677 21.3677 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 = 0.0000 0.5132-0.0454 ( 991 PWs) bands (ev): -40.0081 -40.0081 -17.5380 -17.5380 -15.5353 -15.5353 -15.2840 -15.2840 1.6059 1.6059 9.2622 9.2622 10.8427 10.8427 11.0860 11.0860 16.2378 16.2378 17.4927 17.4927 17.7513 17.7513 20.4321 20.4321 20.4751 20.4751 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 0.9872 0.9872 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.5132 0.0907 ( 988 PWs) bands (ev): -40.0037 -40.0037 -17.5431 -17.5431 -15.5182 -15.5182 -15.3359 -15.3359 1.3194 1.3194 9.9668 9.9668 11.2006 11.2006 11.7346 11.7346 14.8739 14.8739 17.7753 17.7753 18.0077 18.0077 19.2139 19.2139 19.7613 19.7613 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 0.2268 ( 992 PWs) bands (ev): -39.9973 -39.9973 -17.5588 -17.5588 -15.5268 -15.5268 -15.3705 -15.3705 1.0573 1.0573 10.6053 10.6053 11.9207 11.9207 12.5030 12.5030 13.7226 13.7226 17.8626 17.8626 18.2090 18.2090 18.3319 18.3319 19.1616 19.1616 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 0.3629 ( 990 PWs) bands (ev): -39.9917 -39.9917 -17.5751 -17.5751 -15.5519 -15.5519 -15.3810 -15.3810 0.9294 0.9294 11.0161 11.0161 12.6349 12.6349 12.8809 12.8809 12.9710 12.9710 17.5129 17.5129 18.2977 18.2977 18.4206 18.4206 18.9287 18.9287 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 0.5132-0.7258 ( 981 PWs) bands (ev): -39.9893 -39.9893 -17.5810 -17.5810 -15.5554 -15.5554 -15.3951 -15.3951 0.9883 0.9883 11.1489 11.1489 11.8533 11.8533 12.5957 12.5957 13.6475 13.6475 18.1029 18.1029 18.2214 18.2214 18.3558 18.3558 18.9995 18.9995 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 0.5132-0.5897 ( 984 PWs) bands (ev): -39.9918 -39.9918 -17.5747 -17.5747 -15.5447 -15.5447 -15.3954 -15.3954 1.2143 1.2143 10.6932 10.6932 11.1685 11.1685 11.8783 11.8783 14.6884 14.6884 17.9323 17.9323 18.0823 18.0823 19.2814 19.2814 19.3510 19.3510 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 0.5132-0.4536 ( 985 PWs) bands (ev): -39.9976 -39.9976 -17.5632 -17.5632 -15.5509 -15.5509 -15.3487 -15.3487 1.5148 1.5148 9.6987 9.6987 10.9657 10.9657 11.2127 11.2127 15.9664 15.9664 17.5884 17.5884 17.7823 17.7823 19.8334 19.8334 20.6070 20.6070 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 0.5132-0.3175 ( 994 PWs) bands (ev): -40.0044 -40.0044 -17.5522 -17.5522 -15.5585 -15.5585 -15.2886 -15.2886 1.7463 1.7463 9.0115 9.0115 10.7993 10.7993 10.8283 10.8283 17.0802 17.0802 17.3645 17.3645 17.6965 17.6965 20.3884 20.3884 21.4259 21.4259 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 0.1925-0.1361 ( 970 PWs) bands (ev): -40.0382 -40.0382 -17.4296 -17.4296 -15.3411 -15.3411 -15.2479 -15.2479 0.7042 0.7042 11.0055 11.0055 12.3353 12.3353 12.5581 12.5581 14.6896 14.6896 16.2642 16.2642 16.3990 16.3990 17.4615 17.4615 18.3146 18.3146 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 0.9175 0.9175 0.0006 0.0006 0.0000 0.0000 0.0000 0.0000 k = 0.1111 0.1925-0.0000 ( 967 PWs) bands (ev): -40.0432 -40.0432 -17.4128 -17.4128 -15.3146 -15.3146 -15.2334 -15.2334 0.5893 0.5893 11.6004 11.6004 12.1434 12.1434 12.6683 12.6683 15.2653 15.2653 15.6854 15.6854 16.0806 16.0806 17.0234 17.0234 18.6517 18.6517 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 0.0000 0.0000 0.0000 0.0000 k = 0.1111 0.1925 0.2722 ( 977 PWs) bands (ev): -40.0253 -40.0253 -17.4728 -17.4728 -15.4124 -15.4124 -15.2787 -15.2787 0.9983 0.9983 10.3253 10.3253 11.8032 11.8032 12.1333 12.1333 14.8568 14.8568 16.9372 16.9372 17.0654 17.0654 17.6155 17.6155 19.3718 19.3718 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 0.4082 ( 985 PWs) bands (ev): -40.0106 -40.0106 -17.5226 -17.5226 -15.4942 -15.4942 -15.3099 -15.3099 1.3388 1.3388 9.8152 9.8152 11.1635 11.1635 11.5719 11.5719 15.4655 15.4655 17.3168 17.3168 17.6983 17.6983 18.5813 18.5813 20.5201 20.5201 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 0.1925-0.6804 ( 979 PWs) bands (ev): -40.0006 -40.0006 -17.5555 -17.5555 -15.5464 -15.5464 -15.3297 -15.3297 1.5657 1.5657 9.5018 9.5018 10.9241 10.9241 11.1313 11.1313 16.3019 16.3019 17.2944 17.2944 17.8472 17.8472 19.7114 19.7114 20.9673 20.9673 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 0.4102 0.4102 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1111 0.3208-0.1814 ( 980 PWs) bands (ev): -40.0215 -40.0215 -17.4888 -17.4888 -15.4518 -15.4518 -15.2677 -15.2677 1.1831 1.1831 10.0261 10.0261 11.3464 11.3464 11.7112 11.7112 15.3170 15.3170 16.9622 16.9622 17.1132 17.1132 19.0033 19.0033 19.6694 19.6694 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 0.3208-0.0454 ( 975 PWs) bands (ev): -40.0272 -40.0272 -17.4686 -17.4686 -15.4178 -15.4178 -15.2576 -15.2576 1.0478 1.0478 10.3797 10.3797 11.3741 11.3741 11.8885 11.8885 15.8335 15.8335 16.0692 16.0692 16.9842 16.9842 18.1062 18.1062 20.2028 20.2028 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 = 0.1111 0.3208 0.0907 ( 977 PWs) bands (ev): -40.0253 -40.0253 -17.4728 -17.4728 -15.4124 -15.4124 -15.2787 -15.2787 0.9983 0.9983 10.3253 10.3253 11.8032 11.8032 12.1333 12.1333 14.8568 14.8568 16.9372 16.9372 17.0654 17.0654 17.6155 17.6155 19.3718 19.3718 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 0.2268 ( 985 PWs) bands (ev): -40.0165 -40.0165 -17.5001 -17.5001 -15.4470 -15.4470 -15.3107 -15.3107 1.0458 1.0458 10.1672 10.1672 12.0410 12.0410 12.4023 12.4023 14.0671 14.0671 17.2780 17.2780 17.6598 17.6598 17.9975 17.9975 18.8694 18.8694 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 0.3629 ( 993 PWs) bands (ev): -40.0050 -40.0050 -17.5367 -17.5367 -15.4984 -15.4984 -15.3467 -15.3467 1.1614 1.1614 10.2105 10.2105 11.8421 11.8421 11.8841 11.8841 14.4138 14.4138 17.6590 17.6590 17.9999 17.9999 18.2266 18.2266 19.5818 19.5818 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 0.3208-0.7258 ( 991 PWs) bands (ev): -39.9959 -39.9959 -17.5644 -17.5644 -15.5336 -15.5336 -15.3805 -15.3805 1.2999 1.2999 10.3098 10.3098 11.2078 11.2078 11.5753 11.5753 15.1795 15.1795 17.5585 17.5585 18.1647 18.1647 18.8392 18.8392 20.1069 20.1069 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 0.3208-0.5897 ( 984 PWs) bands (ev): -39.9936 -39.9936 -17.5710 -17.5710 -15.5421 -15.5421 -15.3900 -15.3900 1.4071 1.4071 10.1224 10.1224 11.1034 11.1034 11.2786 11.2786 16.1696 16.1696 16.8628 16.8628 18.0895 18.0895 19.1394 19.1394 20.4333 20.4333 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 0.9999 0.9999 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1111 0.3208-0.4536 ( 993 PWs) bands (ev): -39.9997 -39.9997 -17.5545 -17.5545 -15.5277 -15.5277 -15.3611 -15.3611 1.4279 1.4279 9.8783 9.8783 11.0991 11.0991 11.3151 11.3151 16.1132 16.1132 17.1983 17.1983 17.8164 17.8164 18.5781 18.5781 20.9966 20.9966 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 0.3208-0.3175 ( 985 PWs) bands (ev): -40.0106 -40.0106 -17.5226 -17.5226 -15.4942 -15.4942 -15.3099 -15.3099 1.3388 1.3388 9.8152 9.8152 11.1635 11.1635 11.5719 11.5719 15.4655 15.4655 17.3168 17.3168 17.6983 17.6983 18.5813 18.5813 20.5201 20.5201 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 0.4491-0.2268 ( 991 PWs) bands (ev): -40.0081 -40.0081 -17.5380 -17.5380 -15.5353 -15.5353 -15.2840 -15.2840 1.6059 1.6059 9.2622 9.2622 10.8427 10.8427 11.0860 11.0860 16.2378 16.2378 17.4927 17.4927 17.7513 17.7513 20.4321 20.4321 20.4751 20.4751 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 0.9872 0.9872 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1111 0.4491-0.0907 ( 982 PWs) bands (ev): -40.0117 -40.0117 -17.5242 -17.5242 -15.5135 -15.5135 -15.2785 -15.2785 1.5131 1.5131 9.4255 9.4255 10.9047 10.9047 11.2023 11.2023 16.6245 16.6245 16.6940 16.6940 17.6109 17.6109 19.5325 19.5325 21.3075 21.3075 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 0.4491 0.0454 ( 985 PWs) bands (ev): -40.0106 -40.0106 -17.5226 -17.5226 -15.4942 -15.4942 -15.3099 -15.3099 1.3388 1.3388 9.8152 9.8152 11.1635 11.1635 11.5719 11.5719 15.4655 15.4655 17.3168 17.3168 17.6983 17.6983 18.5813 18.5813 20.5201 20.5201 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 0.1814 ( 993 PWs) bands (ev): -40.0050 -40.0050 -17.5367 -17.5367 -15.4984 -15.4984 -15.3467 -15.3467 1.1614 1.1614 10.2105 10.2105 11.8421 11.8421 11.8841 11.8841 14.4138 14.4138 17.6590 17.6590 17.9999 17.9999 18.2266 18.2266 19.5818 19.5818 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 0.3175 ( 992 PWs) bands (ev): -39.9973 -39.9973 -17.5588 -17.5588 -15.5268 -15.5268 -15.3705 -15.3705 1.0573 1.0573 10.6053 10.6053 11.9207 11.9207 12.5030 12.5030 13.7226 13.7226 17.8626 17.8626 18.2090 18.2090 18.3319 18.3319 19.1616 19.1616 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 0.4491-0.7711 ( 989 PWs) bands (ev): -39.9913 -39.9913 -17.5757 -17.5757 -15.5436 -15.5436 -15.3978 -15.3978 1.0751 1.0751 10.9518 10.9518 11.7705 11.7705 11.9649 11.9649 14.2511 14.2511 17.9321 17.9321 18.2328 18.2328 18.3995 18.3995 19.3347 19.3347 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 0.4491-0.6351 ( 991 PWs) bands (ev): -39.9900 -39.9900 -17.5794 -17.5794 -15.5389 -15.5389 -15.4180 -15.4180 1.2117 1.2117 10.9491 10.9491 11.1294 11.1294 11.6236 11.6236 15.1064 15.1064 17.4738 17.4738 18.2954 18.2954 18.7567 18.7567 19.6198 19.6198 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 0.4491-0.4990 ( 984 PWs) bands (ev): -39.9936 -39.9936 -17.5710 -17.5710 -15.5421 -15.5421 -15.3900 -15.3900 1.4071 1.4071 10.1224 10.1224 11.1034 11.1034 11.2786 11.2786 16.1696 16.1696 16.8628 16.8628 18.0895 18.0895 19.1394 19.1394 20.4333 20.4333 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 0.9999 0.9999 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1111 0.4491-0.3629 ( 979 PWs) bands (ev): -40.0006 -40.0006 -17.5555 -17.5555 -15.5464 -15.5464 -15.3297 -15.3297 1.5657 1.5657 9.5018 9.5018 10.9241 10.9241 11.1313 11.1313 16.3019 16.3019 17.2944 17.2944 17.8472 17.8472 19.7114 19.7114 20.9673 20.9673 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 0.4102 0.4102 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1111-0.5774 0.1361 ( 994 PWs) bands (ev): -40.0044 -40.0044 -17.5522 -17.5522 -15.5585 -15.5585 -15.2886 -15.2886 1.7463 1.7463 9.0115 9.0115 10.7993 10.7993 10.8283 10.8283 17.0802 17.0802 17.3645 17.3645 17.6965 17.6965 20.3884 20.3884 21.4259 21.4259 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 = 0.1111-0.5774 0.4082 ( 979 PWs) bands (ev): -40.0006 -40.0006 -17.5555 -17.5555 -15.5464 -15.5464 -15.3297 -15.3297 1.5657 1.5657 9.5018 9.5018 10.9241 10.9241 11.1313 11.1313 16.3019 16.3019 17.2944 17.2944 17.8472 17.8472 19.7114 19.7114 20.9673 20.9673 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 0.4102 0.4102 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1111-0.5774 0.5443 ( 991 PWs) bands (ev): -39.9959 -39.9959 -17.5644 -17.5644 -15.5336 -15.5336 -15.3805 -15.3805 1.2999 1.2999 10.3098 10.3098 11.2078 11.2078 11.5753 11.5753 15.1795 15.1795 17.5585 17.5585 18.1647 18.1647 18.8392 18.8392 20.1069 20.1069 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 0.6804 ( 989 PWs) bands (ev): -39.9913 -39.9913 -17.5757 -17.5757 -15.5436 -15.5436 -15.3978 -15.3978 1.0751 1.0751 10.9518 10.9518 11.7705 11.7705 11.9649 11.9649 14.2511 14.2511 17.9321 17.9321 18.2328 18.2328 18.3995 18.3995 19.3347 19.3347 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 = 0.1111-0.5774-0.4082 ( 981 PWs) bands (ev): -39.9893 -39.9893 -17.5810 -17.5810 -15.5554 -15.5554 -15.3951 -15.3951 0.9883 0.9883 11.1489 11.1489 11.8533 11.8533 12.5957 12.5957 13.6475 13.6475 18.1029 18.1029 18.2214 18.2214 18.3558 18.3558 18.9995 18.9995 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 0.3849-0.2722 ( 988 PWs) bands (ev): -40.0037 -40.0037 -17.5431 -17.5431 -15.5182 -15.5182 -15.3359 -15.3359 1.3194 1.3194 9.9668 9.9668 11.2006 11.2006 11.7346 11.7346 14.8739 14.8739 17.7753 17.7753 18.0077 18.0077 19.2139 19.2139 19.7613 19.7613 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 0.3849-0.1361 ( 985 PWs) bands (ev): -40.0106 -40.0106 -17.5226 -17.5226 -15.4942 -15.4942 -15.3099 -15.3099 1.3388 1.3388 9.8152 9.8152 11.1635 11.1635 11.5719 11.5719 15.4655 15.4655 17.3168 17.3168 17.6983 17.6983 18.5813 18.5813 20.5201 20.5201 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 0.3849-0.0000 ( 987 PWs) bands (ev): -40.0134 -40.0134 -17.5140 -17.5140 -15.4829 -15.4829 -15.3021 -15.3021 1.3471 1.3471 9.8056 9.8056 11.0266 11.0266 11.5532 11.5532 16.2528 16.2528 16.7536 16.7536 17.4557 17.4557 18.1738 18.1738 21.2807 21.2807 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 0.9625 0.9625 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2222 0.3849-0.8165 ( 991 PWs) bands (ev): -39.9959 -39.9959 -17.5644 -17.5644 -15.5336 -15.5336 -15.3805 -15.3805 1.2999 1.2999 10.3098 10.3098 11.2078 11.2078 11.5753 11.5753 15.1795 15.1795 17.5585 17.5585 18.1647 18.1647 18.8392 18.8392 20.1069 20.1069 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 0.3849-0.6804 ( 985 PWs) bands (ev): -39.9905 -39.9905 -17.5773 -17.5773 -15.5291 -15.5291 -15.4258 -15.4258 1.2888 1.2888 10.6798 10.6798 11.2123 11.2123 11.2952 11.2952 15.9601 15.9601 16.7842 16.7842 18.3167 18.3167 18.6747 18.6747 19.9389 19.9389 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 = 0.2222-0.6415 0.0907 ( 985 PWs) bands (ev): -39.9976 -39.9976 -17.5632 -17.5632 -15.5509 -15.5509 -15.3487 -15.3487 1.5148 1.5148 9.6987 9.6987 10.9657 10.9657 11.2127 11.2127 15.9664 15.9664 17.5884 17.5884 17.7823 17.7823 19.8334 19.8334 20.6070 20.6070 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 = 0.2222-0.6415 0.2268 ( 979 PWs) bands (ev): -40.0006 -40.0006 -17.5555 -17.5555 -15.5464 -15.5464 -15.3297 -15.3297 1.5657 1.5657 9.5018 9.5018 10.9241 10.9241 11.1313 11.1313 16.3019 16.3019 17.2944 17.2944 17.8472 17.8472 19.7114 19.7114 20.9673 20.9673 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 0.4102 0.4102 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2222-0.6415 0.3629 ( 990 PWs) bands (ev): -40.0016 -40.0016 -17.5514 -17.5514 -15.5357 -15.5357 -15.3375 -15.3375 1.5335 1.5335 9.5650 9.5650 10.9636 10.9636 11.1847 11.1847 16.9325 16.9325 16.9649 16.9649 17.3649 17.3649 18.9884 18.9884 21.4665 21.4665 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2222-0.6415 0.4990 ( 993 PWs) bands (ev): -39.9997 -39.9997 -17.5545 -17.5545 -15.5277 -15.5277 -15.3611 -15.3611 1.4279 1.4279 9.8783 9.8783 11.0991 11.0991 11.3151 11.3151 16.1132 16.1132 17.1983 17.1983 17.8164 17.8164 18.5781 18.5781 20.9966 20.9966 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 = 0.2222-0.6415 0.6351 ( 991 PWs) bands (ev): -39.9959 -39.9959 -17.5644 -17.5644 -15.5336 -15.5336 -15.3805 -15.3805 1.2999 1.2999 10.3098 10.3098 11.2078 11.2078 11.5753 11.5753 15.1795 15.1795 17.5585 17.5585 18.1647 18.1647 18.8392 18.8392 20.1069 20.1069 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 = 0.2222-0.6415-0.4536 ( 984 PWs) bands (ev): -39.9918 -39.9918 -17.5747 -17.5747 -15.5447 -15.5447 -15.3954 -15.3954 1.2143 1.2143 10.6932 10.6932 11.1685 11.1685 11.8783 11.8783 14.6884 14.6884 17.9323 17.9323 18.0823 18.0823 19.2814 19.2814 19.3510 19.3510 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 = 0.2222-0.6415-0.3175 ( 991 PWs) bands (ev): -39.9900 -39.9900 -17.5794 -17.5794 -15.5389 -15.5389 -15.4180 -15.4180 1.2117 1.2117 10.9491 10.9491 11.1294 11.1294 11.6236 11.6236 15.1064 15.1064 17.4738 17.4738 18.2954 18.2954 18.7567 18.7567 19.6198 19.6198 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 = 0.2222-0.6415-0.1814 ( 985 PWs) bands (ev): -39.9905 -39.9905 -17.5773 -17.5773 -15.5291 -15.5291 -15.4258 -15.4258 1.2888 1.2888 10.6798 10.6798 11.2123 11.2123 11.2952 11.2952 15.9601 15.9601 16.7842 16.7842 18.3167 18.3167 18.6747 18.6747 19.9389 19.9389 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 = 0.2222-0.6415-0.0454 ( 984 PWs) bands (ev): -39.9936 -39.9936 -17.5710 -17.5710 -15.5421 -15.5421 -15.3900 -15.3900 1.4071 1.4071 10.1224 10.1224 11.1034 11.1034 11.2786 11.2786 16.1696 16.1696 16.8628 16.8628 18.0895 18.0895 19.1394 19.1394 20.4333 20.4333 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 0.9999 0.9999 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3333-0.5774-0.0000 ( 981 PWs) bands (ev): -39.9935 -39.9935 -17.5709 -17.5709 -15.5443 -15.5443 -15.3879 -15.3879 1.4070 1.4070 10.0891 10.0891 11.1238 11.1238 11.3165 11.3165 15.9161 15.9161 17.4484 17.4484 17.7343 17.7343 18.9489 18.9489 20.6771 20.6771 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 0.1361 ( 984 PWs) bands (ev): -39.9936 -39.9936 -17.5710 -17.5710 -15.5421 -15.5421 -15.3900 -15.3900 1.4071 1.4071 10.1224 10.1224 11.1034 11.1034 11.2786 11.2786 16.1696 16.1696 16.8628 16.8628 18.0895 18.0895 19.1394 19.1394 20.4333 20.4333 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 0.9999 0.9999 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 the Fermi energy is 16.2970 ev ! total energy = -138.61473260 Ry Harris-Foulkes estimate = -138.61473260 Ry estimated scf accuracy < 1.5E-09 Ry The total energy is the sum of the following terms: one-electron contribution = -16.49767659 Ry hartree contribution = 18.02305077 Ry xc contribution = -24.09367433 Ry ewald contribution = -116.04631052 Ry smearing contrib. (-TS) = -0.00012192 Ry convergence has been achieved in 10 iterations Writing output data file NbN.save init_run : 0.70s CPU 0.77s WALL ( 1 calls) electrons : 16.19s CPU 16.88s WALL ( 1 calls) Called by init_run: wfcinit : 0.60s CPU 0.64s WALL ( 1 calls) potinit : 0.01s CPU 0.01s WALL ( 1 calls) Called by electrons: c_bands : 13.39s CPU 13.98s WALL ( 10 calls) sum_band : 2.61s CPU 2.68s WALL ( 10 calls) v_of_rho : 0.01s CPU 0.01s WALL ( 11 calls) v_h : 0.00s CPU 0.00s WALL ( 11 calls) v_xc : 0.01s CPU 0.01s WALL ( 11 calls) newd : 0.16s CPU 0.17s WALL ( 11 calls) mix_rho : 0.00s CPU 0.01s WALL ( 10 calls) Called by c_bands: init_us_2 : 0.02s CPU 0.03s WALL ( 1785 calls) cegterg : 13.08s CPU 13.48s WALL ( 850 calls) Called by sum_band: sum_band:bec : 0.87s CPU 0.91s WALL ( 850 calls) addusdens : 0.06s CPU 0.07s WALL ( 10 calls) Called by *egterg: h_psi : 7.67s CPU 8.01s WALL ( 2510 calls) s_psi : 0.27s CPU 0.27s WALL ( 2510 calls) g_psi : 0.01s CPU 0.01s WALL ( 1575 calls) cdiaghg : 4.59s CPU 4.75s WALL ( 2425 calls) cegterg:over : 0.30s CPU 0.32s WALL ( 1575 calls) cegterg:upda : 0.27s CPU 0.22s WALL ( 1575 calls) cegterg:last : 0.12s CPU 0.13s WALL ( 850 calls) cdiaghg:chol : 0.24s CPU 0.26s WALL ( 2425 calls) cdiaghg:inve : 0.03s CPU 0.06s WALL ( 2425 calls) cdiaghg:para : 0.32s CPU 0.35s WALL ( 4850 calls) Called by h_psi: h_psi:vloc : 7.04s CPU 7.34s WALL ( 2510 calls) h_psi:vnl : 0.62s CPU 0.66s WALL ( 2510 calls) add_vuspsi : 0.34s CPU 0.36s WALL ( 2510 calls) General routines calbec : 0.40s CPU 0.40s WALL ( 3360 calls) fft : 0.03s CPU 0.03s WALL ( 325 calls) ffts : 0.01s CPU 0.00s WALL ( 84 calls) fftw : 8.15s CPU 8.41s WALL ( 257748 calls) interpolate : 0.02s CPU 0.01s WALL ( 84 calls) Parallel routines fft_scatter : 4.45s CPU 4.67s WALL ( 258157 calls) PWSCF : 19.26s CPU 21.94s WALL This run was terminated on: 20:55:50 5Jan2017 =------------------------------------------------------------------------------= JOB DONE. =------------------------------------------------------------------------------=