Program PWSCF v.5.1.1 starts on 26Aug2015 at 9:55:14 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 18 10 3 363 158 29 Max 19 11 4 365 173 33 Sum 889 517 163 17477 7991 1459 bravais-lattice index = 14 lattice parameter (alat) = 6.3471 a.u. unit-cell volume = 180.8079 (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)= 6.347131 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: /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) 6 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 = 2 120 deg rotation - cryst. axis [0,0,1] cryst. s( 2) = ( -1 1 0 ) ( -1 0 0 ) ( -1 0 1 ) cart. s( 2) = ( -0.5000000 -0.8660254 0.0000000 ) ( 0.8660254 -0.5000000 -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 -1 1 ) cart. s( 3) = ( -0.5000000 0.8660254 0.0000000 ) ( -0.8660254 -0.5000000 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) isym = 4 inv. 180 deg rotation - cart. axis [1,0,0] cryst. s( 4) = ( -1 0 0 ) ( -1 1 0 ) ( -1 0 1 ) cart. s( 4) = ( -1.0000000 0.0000000 0.0000000 ) ( 0.0000000 1.0000000 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) isym = 5 inv. 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 inv. 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 ) double point group C_3v (3m) there are 6 classes and 3 irreducible representations the character table: E -E 2C3 -2C3 3s_v -3s_v G_4 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 G_6 1.00 -1.00 -1.00 1.00 0.00 0.00 imaginary part E -E 2C3 -2C3 3s_v -3s_v G_4 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 G_6 0.00 0.00 0.00 0.00 -1.00 1.00 the symmetry operations in each class: E 1 2C3 2 3 3s_v 4 5 -6 3s_v 6 -4 -5 -E -1 -2C3 -2 -3 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: 17477 G-vectors FFT dimensions: ( 40, 40, 40) Smooth grid: 7991 G-vectors FFT dimensions: ( 27, 27, 27) Largest allocated arrays est. size (Mb) dimensions Kohn-Sham Wavefunctions 0.02 Mb ( 54, 26) NL pseudopotentials 0.02 Mb ( 27, 48) Each V/rho on FFT grid 0.02 Mb ( 1600) Each G-vector array 0.00 Mb ( 365) G-vector shells 0.00 Mb ( 169) Largest temporary arrays est. size (Mb) dimensions Auxiliary wavefunctions 0.09 Mb ( 54, 104) Each subspace H/S matrix 0.17 Mb ( 104, 104) Each matrix 0.04 Mb ( 48, 2, 26) Arrays for rho mixing 0.20 Mb ( 1600, 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 41.1 secs per-process dynamical memory: 26.5 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 46.9 secs total energy = -138.48177075 Ry Harris-Foulkes estimate = -138.78568277 Ry estimated scf accuracy < 0.69651802 Ry iteration # 2 ecut= 48.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 3.87E-03, avg # of iterations = 2.1 total cpu time spent up to now is 51.2 secs total energy = -138.62025032 Ry Harris-Foulkes estimate = -138.62524218 Ry estimated scf accuracy < 0.02079089 Ry iteration # 3 ecut= 48.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 1.16E-04, avg # of iterations = 2.4 total cpu time spent up to now is 55.1 secs total energy = -138.62196087 Ry Harris-Foulkes estimate = -138.62274957 Ry estimated scf accuracy < 0.00555531 Ry iteration # 4 ecut= 48.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 3.09E-05, avg # of iterations = 1.8 total cpu time spent up to now is 58.4 secs total energy = -138.62221702 Ry Harris-Foulkes estimate = -138.62229289 Ry estimated scf accuracy < 0.00017052 Ry iteration # 5 ecut= 48.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 9.47E-07, avg # of iterations = 3.3 total cpu time spent up to now is 62.9 secs total energy = -138.62224114 Ry Harris-Foulkes estimate = -138.62224170 Ry estimated scf accuracy < 0.00003690 Ry iteration # 6 ecut= 48.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 2.05E-07, avg # of iterations = 2.0 total cpu time spent up to now is 66.5 secs total energy = -138.62224772 Ry Harris-Foulkes estimate = -138.62224706 Ry estimated scf accuracy < 0.00000271 Ry iteration # 7 ecut= 48.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 1.50E-08, avg # of iterations = 1.6 total cpu time spent up to now is 69.8 secs total energy = -138.62224569 Ry Harris-Foulkes estimate = -138.62224791 Ry estimated scf accuracy < 0.00000491 Ry iteration # 8 ecut= 48.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 1.50E-08, avg # of iterations = 2.7 total cpu time spent up to now is 74.3 secs total energy = -138.62224674 Ry Harris-Foulkes estimate = -138.62224683 Ry estimated scf accuracy < 0.00000021 Ry iteration # 9 ecut= 48.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 1.16E-09, avg # of iterations = 2.0 total cpu time spent up to now is 77.9 secs End of self-consistent calculation k = 0.0000 0.0000 0.0000 ( 965 PWs) bands (ev): -40.2450 -40.2450 -17.6515 -17.6515 -15.5269 -15.5269 -15.5269 -15.5269 -0.8200 -0.8200 9.1694 9.1694 9.1694 9.1694 9.1776 9.1776 15.5392 15.5392 15.9868 15.9868 15.9868 15.9868 21.0495 21.0495 21.0495 21.0495 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 0.1361 ( 995 PWs) bands (ev): -40.2395 -40.2395 -17.6765 -17.6765 -15.5805 -15.5805 -15.5366 -15.5366 -0.6913 -0.6913 9.0463 9.0463 9.2649 9.2731 9.2742 9.2742 15.8374 15.8560 15.8560 15.8845 16.0969 16.0969 20.7688 20.7688 21.1463 21.2101 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 0.2722 ( 1001 PWs) bands (ev): -40.2234 -40.2234 -17.7414 -17.7414 -15.7093 -15.7093 -15.5606 -15.5606 -0.3896 -0.3896 8.9541 8.9541 9.4946 9.5060 9.5060 9.5087 15.7019 15.7208 15.7208 15.7759 17.1299 17.1299 20.3405 20.3405 21.1152 21.1947 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 0.1338 0.0372 0.0372 0.0007 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.0000 0.4082 ( 1008 PWs) bands (ev): -40.2050 -40.2050 -17.8190 -17.8190 -15.8451 -15.8451 -15.5878 -15.5878 -0.0953 -0.0953 9.2170 9.2170 9.7110 9.7239 9.7239 9.7245 15.9403 15.9403 15.9421 16.0209 17.0799 17.0799 20.4935 20.5526 20.5527 20.5892 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 ( 1026 PWs) bands (ev): -40.1933 -40.1933 -17.8719 -17.8719 -15.9280 -15.9280 -15.6055 -15.6055 0.0651 0.0651 9.6514 9.6514 9.8201 9.8256 9.8367 9.8367 16.2827 16.2827 16.4844 16.4844 16.4912 16.5359 19.6428 19.6793 19.6793 19.6931 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 ( 995 PWs) bands (ev): -40.2395 -40.2395 -17.6765 -17.6765 -15.5805 -15.5805 -15.5366 -15.5366 -0.6913 -0.6913 9.0463 9.0463 9.2649 9.2731 9.2742 9.2742 15.8374 15.8560 15.8560 15.8845 16.0969 16.0969 20.7688 20.7688 21.1461 21.2090 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 0.0907 ( 1002 PWs) bands (ev): -40.2376 -40.2376 -17.6845 -17.6845 -15.5867 -15.5867 -15.5514 -15.5514 -0.6483 -0.6483 8.9009 8.9009 9.3559 9.3559 9.3737 9.3737 15.4687 15.4687 16.1315 16.1315 16.3017 16.3017 20.9875 20.9875 21.0380 21.0380 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 0.2268 ( 1006 PWs) bands (ev): -40.2247 -40.2247 -17.7399 -17.7305 -15.6921 -15.6792 -15.5760 -15.5755 -0.4111 -0.3972 8.7485 8.7550 9.5617 9.5883 9.6158 9.6177 15.0833 15.0979 16.1981 16.2178 17.2346 17.2363 20.4284 20.4898 20.8873 20.9177 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 0.3629 ( 1006 PWs) bands (ev): -40.2068 -40.2068 -17.8191 -17.7953 -15.8324 -15.7991 -15.6060 -15.6058 -0.1266 -0.0919 8.9200 8.9226 9.7614 9.8057 9.8669 9.8671 15.1187 15.1365 16.3737 16.3982 17.3806 17.3956 20.3287 20.3573 20.5013 20.5213 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 = 0.0000 0.1283 0.4990 ( 1015 PWs) bands (ev): -40.1927 -40.1927 -17.8852 -17.8487 -15.9392 -15.8871 -15.6312 -15.6299 0.0642 0.1163 9.3738 9.3789 9.8912 9.9401 9.9938 9.9993 15.5707 15.5955 16.4951 16.4994 16.6894 16.6916 19.5956 19.5964 20.2203 20.3110 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 0.9996 0.9974 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.1283-0.5897 ( 1011 PWs) bands (ev): -40.1885 -40.1885 -17.9049 -17.8633 -15.9704 -15.9092 -15.6394 -15.6359 0.1110 0.1697 9.6664 9.6946 9.8714 9.8957 9.9829 9.9925 15.6561 15.7062 16.3330 16.3824 16.6621 16.6976 19.5749 19.6440 19.7308 19.7735 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 0.8177 0.1011 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.1283-0.4536 ( 1013 PWs) bands (ev): -40.1967 -40.1967 -17.8683 -17.8315 -15.9148 -15.8586 -15.6258 -15.6208 0.0109 0.0633 9.3943 9.4228 9.7701 9.7778 9.8592 9.8655 15.6205 15.6699 16.4152 16.4855 16.5785 16.6739 19.8041 19.8304 20.6196 20.6804 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 0.9839 0.6195 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.1283-0.3175 ( 1004 PWs) bands (ev): -40.2130 -40.2130 -17.7942 -17.7702 -15.7933 -15.7545 -15.5955 -15.5906 -0.2246 -0.1898 8.9718 8.9779 9.6217 9.6357 9.6894 9.7116 15.2797 15.3281 16.1270 16.1831 17.3806 17.3945 20.0487 20.1061 20.9572 20.9595 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 0.1283-0.1814 ( 1001 PWs) bands (ev): -40.2299 -40.2299 -17.7190 -17.7095 -15.6593 -15.6434 -15.5600 -15.5576 -0.5118 -0.4980 8.9031 8.9123 9.3802 9.3899 9.4811 9.4996 15.4396 15.4792 15.9694 16.0144 16.8362 16.8378 20.4118 20.4924 21.0131 21.0278 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 0.2566-0.0907 ( 1001 PWs) bands (ev): -40.2234 -40.2234 -17.7414 -17.7414 -15.7093 -15.7093 -15.5606 -15.5606 -0.3896 -0.3896 8.9541 8.9541 9.4946 9.5060 9.5060 9.5087 15.7019 15.7208 15.7208 15.7759 17.1299 17.1299 20.3405 20.3405 21.1152 21.1947 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 0.1338 0.0372 0.0372 0.0007 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.2566 0.0454 ( 1006 PWs) bands (ev): -40.2247 -40.2247 -17.7399 -17.7305 -15.6921 -15.6792 -15.5760 -15.5755 -0.4111 -0.3972 8.7485 8.7550 9.5617 9.5883 9.6158 9.6177 15.0833 15.0979 16.1981 16.2178 17.2346 17.2363 20.4284 20.4898 20.8873 20.9177 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 0.1814 ( 998 PWs) bands (ev): -40.2157 -40.2157 -17.7677 -17.7677 -15.7306 -15.7306 -15.6128 -15.6128 -0.2454 -0.2454 8.4690 8.4690 9.8901 9.8901 9.9300 9.9300 14.4427 14.4427 16.5235 16.5235 17.9801 17.9801 20.5541 20.5541 20.6242 20.6242 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 ( 1013 PWs) bands (ev): -40.2016 -40.2016 -17.8359 -17.8123 -15.8426 -15.8086 -15.6495 -15.6487 -0.0259 0.0089 8.4757 8.4777 10.1697 10.2061 10.2495 10.2515 14.2418 14.2451 16.7459 16.7517 17.9924 18.0139 20.0401 20.0486 20.4679 20.4849 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 ( 1019 PWs) bands (ev): -40.1882 -40.1882 -17.9022 -17.8515 -15.9484 -15.8706 -15.6889 -15.6817 0.1493 0.2222 8.8273 8.8339 10.3145 10.3820 10.4263 10.4379 14.5291 14.5299 16.7610 16.7822 16.8988 16.9147 19.4318 19.4561 20.3851 20.5017 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 ( 1018 PWs) bands (ev): -40.1820 -40.1820 -17.9349 -17.8661 -16.0023 -15.8881 -15.7150 -15.6959 0.2181 0.3151 9.2569 9.2717 10.3335 10.3978 10.4279 10.4316 14.4740 14.5064 16.3623 16.4257 16.7204 16.7305 19.6444 19.6886 19.8384 19.9433 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 ( 1011 PWs) bands (ev): -40.1858 -40.1858 -17.9195 -17.8501 -15.9832 -15.8611 -15.7073 -15.6809 0.1657 0.2633 9.5328 9.5674 9.9133 9.9618 10.2112 10.2271 15.0393 15.0959 15.5963 15.6621 17.0678 17.1320 19.5277 19.6217 20.4712 20.5462 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 0.9973 0.7425 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.2566-0.3629 ( 1015 PWs) bands (ev): -40.1983 -40.1983 -17.8641 -17.8125 -15.9005 -15.8096 -15.6592 -15.6402 -0.0008 0.0728 9.2638 9.3038 9.7177 9.7340 9.9158 9.9281 15.1868 15.2433 16.3782 16.4422 16.7203 16.8133 19.8754 19.9089 21.1238 21.1945 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 0.2566-0.2268 ( 1004 PWs) bands (ev): -40.2130 -40.2130 -17.7942 -17.7702 -15.7933 -15.7545 -15.5955 -15.5906 -0.2246 -0.1898 8.9718 8.9779 9.6217 9.6357 9.6894 9.7116 15.2797 15.3281 16.1270 16.1831 17.3806 17.3945 20.0487 20.1061 20.9572 20.9595 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 ( 1008 PWs) bands (ev): -40.2050 -40.2050 -17.8190 -17.8190 -15.8451 -15.8451 -15.5878 -15.5878 -0.0953 -0.0953 9.2170 9.2170 9.7110 9.7239 9.7239 9.7245 15.9403 15.9403 15.9421 16.0209 17.0799 17.0799 20.4934 20.5526 20.5529 20.5892 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 ( 1006 PWs) bands (ev): -40.2068 -40.2068 -17.8191 -17.7953 -15.8324 -15.7991 -15.6060 -15.6058 -0.1266 -0.0919 8.9200 8.9226 9.7614 9.8057 9.8669 9.8671 15.1187 15.1365 16.3737 16.3982 17.3806 17.3956 20.3287 20.3573 20.5013 20.5213 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 = 0.0000 0.3849 0.1361 ( 1013 PWs) bands (ev): -40.2016 -40.2016 -17.8359 -17.8123 -15.8426 -15.8086 -15.6495 -15.6487 -0.0259 0.0089 8.4757 8.4777 10.1697 10.2061 10.2495 10.2515 14.2418 14.2451 16.7459 16.7517 17.9924 18.0139 20.0401 20.0486 20.4679 20.4849 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 ( 1018 PWs) bands (ev): -40.1916 -40.1916 -17.8625 -17.8625 -15.8828 -15.8828 -15.6819 -15.6819 0.1462 0.1462 8.2513 8.2513 10.6433 10.6433 10.7086 10.7086 13.7474 13.7474 17.0186 17.0186 18.3750 18.3750 19.5092 19.5092 19.5773 19.5773 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 ( 1019 PWs) bands (ev): -40.1813 -40.1813 -17.9190 -17.8830 -15.9659 -15.9127 -15.7175 -15.7145 0.2606 0.3127 8.3722 8.3765 10.8922 10.9270 10.9843 10.9843 13.8259 13.8424 17.1037 17.1094 17.1954 17.2191 19.0324 19.0639 19.5325 19.6266 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 ( 1015 PWs) bands (ev): -40.1757 -40.1757 -17.9534 -17.8850 -16.0177 -15.9008 -15.7604 -15.7379 0.3135 0.4103 8.7485 8.7562 10.9115 10.9233 11.0408 11.0966 13.6951 13.6960 16.6087 16.6410 16.7190 16.7253 19.2638 19.3221 19.5733 19.6956 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 ( 1015 PWs) bands (ev): -40.1776 -40.1776 -17.9524 -17.8705 -16.0235 -15.8638 -15.7751 -15.7282 0.2822 0.3968 9.1744 9.1906 10.6047 10.6298 10.6988 10.7494 13.7971 13.8397 15.9619 16.0341 17.1259 17.1417 19.4135 19.5629 19.9591 20.0451 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 ( 1011 PWs) bands (ev): -40.1858 -40.1858 -17.9195 -17.8501 -15.9832 -15.8611 -15.7073 -15.6809 0.1657 0.2633 9.5328 9.5674 9.9133 9.9618 10.2112 10.2271 15.0393 15.0959 15.5963 15.6621 17.0678 17.1320 19.5277 19.6217 20.4712 20.5462 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 0.9973 0.7425 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.3849-0.2722 ( 1013 PWs) bands (ev): -40.1967 -40.1967 -17.8683 -17.8315 -15.9148 -15.8586 -15.6258 -15.6208 0.0109 0.0633 9.3943 9.4228 9.7701 9.7778 9.8592 9.8655 15.6205 15.6699 16.4152 16.4855 16.5785 16.6739 19.8041 19.8304 20.6196 20.6804 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 0.9839 0.6195 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.5132-0.1814 ( 1026 PWs) bands (ev): -40.1933 -40.1933 -17.8719 -17.8719 -15.9280 -15.9280 -15.6055 -15.6055 0.0651 0.0651 9.6514 9.6514 9.8201 9.8256 9.8367 9.8367 16.2827 16.2827 16.4844 16.4844 16.4912 16.5360 19.6428 19.6793 19.6793 19.6931 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 ( 1015 PWs) bands (ev): -40.1927 -40.1927 -17.8852 -17.8487 -15.9392 -15.8871 -15.6312 -15.6299 0.0642 0.1163 9.3738 9.3789 9.8912 9.9401 9.9938 9.9993 15.5707 15.5955 16.4951 16.4994 16.6894 16.6916 19.5956 19.5964 20.2203 20.3110 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 0.9996 0.9974 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.5132 0.0907 ( 1019 PWs) bands (ev): -40.1882 -40.1882 -17.9022 -17.8515 -15.9484 -15.8706 -15.6889 -15.6817 0.1493 0.2222 8.8273 8.8339 10.3145 10.3820 10.4263 10.4379 14.5291 14.5299 16.7610 16.7822 16.8988 16.9147 19.4318 19.4561 20.3851 20.5017 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 ( 1019 PWs) bands (ev): -40.1813 -40.1813 -17.9190 -17.8830 -15.9659 -15.9127 -15.7175 -15.7145 0.2606 0.3127 8.3722 8.3765 10.8922 10.9270 10.9843 10.9843 13.8259 13.8424 17.1037 17.1094 17.1954 17.2191 19.0324 19.0639 19.5325 19.6266 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 ( 1006 PWs) bands (ev): -40.1750 -40.1750 -17.9244 -17.9244 -15.9763 -15.9763 -15.7266 -15.7266 0.3570 0.3570 8.1996 8.1996 11.2786 11.2786 11.3628 11.3628 13.7136 13.7136 17.3116 17.3116 17.3803 17.3803 18.5391 18.5391 18.5862 18.5862 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 ( 1017 PWs) bands (ev): -40.1732 -40.1732 -17.9514 -17.9106 -16.0127 -15.9520 -15.7446 -15.7405 0.3586 0.4171 8.3476 8.3511 11.2834 11.2945 11.3888 11.4093 13.6716 13.7040 16.7106 16.7818 17.1072 17.1743 18.6870 18.7348 18.9060 18.9947 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 ( 1015 PWs) bands (ev): -40.1757 -40.1757 -17.9534 -17.8850 -16.0177 -15.9008 -15.7604 -15.7379 0.3135 0.4103 8.7485 8.7562 10.9115 10.9233 11.0408 11.0966 13.6951 13.6960 16.6087 16.6410 16.7190 16.7253 19.2638 19.3221 19.5733 19.6956 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 ( 1018 PWs) bands (ev): -40.1820 -40.1820 -17.9349 -17.8661 -16.0023 -15.8881 -15.7150 -15.6959 0.2181 0.3151 9.2569 9.2717 10.3335 10.3978 10.4279 10.4316 14.4740 14.5064 16.3623 16.4257 16.7204 16.7305 19.6444 19.6886 19.8384 19.9433 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 ( 1011 PWs) bands (ev): -40.1885 -40.1885 -17.9049 -17.8633 -15.9704 -15.9092 -15.6394 -15.6359 0.1110 0.1697 9.6664 9.6946 9.8714 9.8957 9.9829 9.9925 15.6561 15.7062 16.3330 16.3824 16.6621 16.6976 19.5749 19.6440 19.7308 19.7735 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 0.8177 0.1011 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1111 0.1925-0.1361 ( 1006 PWs) bands (ev): -40.2247 -40.2247 -17.7399 -17.7305 -15.6921 -15.6792 -15.5760 -15.5755 -0.4111 -0.3972 8.7485 8.7550 9.5617 9.5883 9.6158 9.6177 15.0833 15.0979 16.1981 16.2178 17.2346 17.2363 20.4284 20.4898 20.8873 20.9177 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 0.1925-0.0000 ( 1001 PWs) bands (ev): -40.2299 -40.2299 -17.7190 -17.7095 -15.6593 -15.6434 -15.5600 -15.5576 -0.5118 -0.4980 8.9031 8.9123 9.3802 9.3899 9.4811 9.4996 15.4396 15.4792 15.9694 16.0144 16.8362 16.8378 20.4118 20.4924 21.0131 21.0278 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 0.2722 ( 1012 PWs) bands (ev): -40.2111 -40.2111 -17.8014 -17.7757 -15.7947 -15.7530 -15.6193 -15.6107 -0.1829 -0.1454 8.7057 8.7167 9.8112 9.8244 9.8809 9.9000 14.7665 14.7875 16.4249 16.4510 17.6858 17.6995 20.0627 20.1159 20.8199 20.8545 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 ( 1016 PWs) bands (ev): -40.1955 -40.1955 -17.8738 -17.8257 -15.9114 -15.8335 -15.6644 -15.6498 0.0435 0.1126 9.0134 9.0419 9.8860 9.9049 10.1803 10.2205 14.9116 14.9364 16.5035 16.5690 16.9383 16.9969 19.7745 19.8224 20.8340 20.9124 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 ( 1020 PWs) bands (ev): -40.1853 -40.1853 -17.9215 -17.8587 -15.9852 -15.8849 -15.6920 -15.6761 0.1715 0.2605 9.4524 9.4979 9.8598 9.8767 10.4077 10.4645 14.9396 14.9802 16.0197 16.0936 16.9158 16.9654 19.5130 19.5970 20.1357 20.2305 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 0.3208-0.1814 ( 1006 PWs) bands (ev): -40.2068 -40.2068 -17.8191 -17.7953 -15.8324 -15.7991 -15.6060 -15.6058 -0.1266 -0.0919 8.9200 8.9226 9.7614 9.8057 9.8669 9.8671 15.1187 15.1365 16.3737 16.3982 17.3806 17.3956 20.3287 20.3573 20.5013 20.5213 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 0.3208-0.0454 ( 1004 PWs) bands (ev): -40.2130 -40.2130 -17.7942 -17.7702 -15.7933 -15.7545 -15.5955 -15.5906 -0.2246 -0.1898 8.9718 8.9779 9.6217 9.6357 9.6894 9.7116 15.2797 15.3281 16.1270 16.1831 17.3806 17.3945 20.0487 20.1061 20.9572 20.9595 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 0.0907 ( 1012 PWs) bands (ev): -40.2111 -40.2111 -17.8014 -17.7757 -15.7947 -15.7530 -15.6193 -15.6107 -0.1829 -0.1454 8.7057 8.7167 9.8112 9.8244 9.8809 9.9000 14.7665 14.7875 16.4249 16.4510 17.6858 17.6995 20.0627 20.1159 20.8199 20.8545 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 ( 1013 PWs) bands (ev): -40.2016 -40.2016 -17.8359 -17.8123 -15.8426 -15.8086 -15.6495 -15.6487 -0.0259 0.0089 8.4757 8.4777 10.1697 10.2061 10.2495 10.2515 14.2418 14.2451 16.7459 16.7517 17.9924 18.0139 20.0401 20.0486 20.4679 20.4849 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 ( 1026 PWs) bands (ev): -40.1896 -40.1896 -17.8922 -17.8489 -15.9274 -15.8604 -15.6985 -15.6861 0.1460 0.2089 8.5624 8.5772 10.3439 10.3532 10.6608 10.7051 14.1673 14.1751 16.7596 16.8316 17.3385 17.3658 19.4807 19.5496 20.3385 20.4284 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 ( 1022 PWs) bands (ev): -40.1800 -40.1800 -17.9391 -17.8702 -15.9961 -15.8810 -15.7470 -15.7227 0.2604 0.3590 8.9305 8.9530 10.3204 10.3417 10.9671 11.0350 14.1372 14.1634 15.9948 16.0909 17.1857 17.2365 19.2044 19.2932 20.1312 20.2556 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 ( 1020 PWs) bands (ev): -40.1777 -40.1777 -17.9523 -17.8710 -16.0184 -15.8687 -15.7722 -15.7312 0.2823 0.3973 9.2913 9.3178 10.1425 10.1699 10.9922 11.0741 13.9148 13.9500 15.8749 15.9576 17.1018 17.1414 19.3705 19.4912 20.0369 20.1608 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 0.3208-0.4536 ( 1019 PWs) bands (ev): -40.1839 -40.1839 -17.9266 -17.8536 -15.9855 -15.8529 -15.7375 -15.7014 0.2023 0.3060 9.3504 9.4058 9.8339 9.8413 10.6372 10.7064 14.6392 14.6740 15.6041 15.6897 17.2438 17.2913 19.4066 19.5047 20.5304 20.6232 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 0.9951 0.2756 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1111 0.3208-0.3175 ( 1016 PWs) bands (ev): -40.1955 -40.1955 -17.8738 -17.8257 -15.9114 -15.8335 -15.6644 -15.6498 0.0435 0.1126 9.0134 9.0419 9.8860 9.9049 10.1803 10.2205 14.9116 14.9364 16.5035 16.5690 16.9383 16.9969 19.7745 19.8224 20.8340 20.9124 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 ( 1015 PWs) bands (ev): -40.1927 -40.1927 -17.8852 -17.8487 -15.9392 -15.8871 -15.6312 -15.6299 0.0642 0.1163 9.3738 9.3789 9.8912 9.9401 9.9938 9.9993 15.5707 15.5955 16.4951 16.4994 16.6894 16.6916 19.5956 19.5964 20.2203 20.3110 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 0.9996 0.9974 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1111 0.4491-0.0907 ( 1013 PWs) bands (ev): -40.1967 -40.1967 -17.8683 -17.8315 -15.9148 -15.8586 -15.6258 -15.6208 0.0109 0.0633 9.3943 9.4228 9.7701 9.7778 9.8592 9.8655 15.6205 15.6699 16.4152 16.4855 16.5785 16.6739 19.8041 19.8304 20.6196 20.6804 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 0.9839 0.6195 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1111 0.4491 0.0454 ( 1016 PWs) bands (ev): -40.1955 -40.1955 -17.8738 -17.8257 -15.9114 -15.8335 -15.6644 -15.6498 0.0435 0.1126 9.0134 9.0419 9.8860 9.9049 10.1803 10.2205 14.9116 14.9364 16.5035 16.5690 16.9383 16.9969 19.7745 19.8224 20.8340 20.9124 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 ( 1026 PWs) bands (ev): -40.1896 -40.1896 -17.8922 -17.8489 -15.9274 -15.8604 -15.6985 -15.6861 0.1460 0.2089 8.5624 8.5772 10.3439 10.3532 10.6608 10.7051 14.1673 14.1751 16.7596 16.8316 17.3385 17.3658 19.4807 19.5496 20.3385 20.4284 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 ( 1019 PWs) bands (ev): -40.1813 -40.1813 -17.9190 -17.8830 -15.9659 -15.9127 -15.7175 -15.7145 0.2606 0.3127 8.3722 8.3765 10.8922 10.9270 10.9843 10.9843 13.8259 13.8424 17.1037 17.1094 17.1954 17.2191 19.0324 19.0639 19.5325 19.6266 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 ( 1017 PWs) bands (ev): -40.1750 -40.1750 -17.9498 -17.8954 -16.0070 -15.9254 -15.7497 -15.7417 0.3307 0.4090 8.5066 8.5147 10.9486 10.9650 11.3142 11.3610 13.7424 13.7946 16.2508 16.3668 17.3712 17.3805 18.7067 18.7632 19.5004 19.6370 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 ( 1008 PWs) bands (ev): -40.1733 -40.1733 -17.9636 -17.8867 -16.0256 -15.8922 -15.7858 -15.7573 0.3407 0.4505 8.8751 8.8846 10.7072 10.7310 11.3380 11.4001 13.5190 13.5752 15.9257 16.0349 17.1814 17.2466 18.9273 19.0172 19.8558 20.0061 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 ( 1020 PWs) bands (ev): -40.1777 -40.1777 -17.9523 -17.8710 -16.0184 -15.8687 -15.7722 -15.7312 0.2823 0.3973 9.2913 9.3178 10.1425 10.1699 10.9922 11.0741 13.9148 13.9500 15.8749 15.9576 17.1018 17.1414 19.3705 19.4912 20.0369 20.1608 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 0.4491-0.3629 ( 1020 PWs) bands (ev): -40.1853 -40.1853 -17.9215 -17.8587 -15.9852 -15.8849 -15.6920 -15.6761 0.1715 0.2605 9.4524 9.4979 9.8598 9.8767 10.4077 10.4645 14.9396 14.9802 16.0197 16.0936 16.9158 16.9654 19.5130 19.5970 20.1357 20.2305 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 0.1361 ( 1011 PWs) bands (ev): -40.1885 -40.1885 -17.9049 -17.8633 -15.9704 -15.9092 -15.6394 -15.6359 0.1110 0.1697 9.6664 9.6946 9.8714 9.8957 9.9829 9.9925 15.6561 15.7062 16.3330 16.3824 16.6621 16.6976 19.5749 19.6440 19.7308 19.7735 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 0.8177 0.1011 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1111-0.5774 0.4082 ( 1020 PWs) bands (ev): -40.1853 -40.1853 -17.9215 -17.8587 -15.9852 -15.8849 -15.6920 -15.6761 0.1715 0.2605 9.4524 9.4979 9.8598 9.8767 10.4077 10.4645 14.9396 14.9802 16.0197 16.0936 16.9158 16.9654 19.5130 19.5970 20.1357 20.2305 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 0.5443 ( 1022 PWs) bands (ev): -40.1800 -40.1800 -17.9391 -17.8702 -15.9961 -15.8810 -15.7470 -15.7227 0.2604 0.3590 8.9305 8.9530 10.3204 10.3417 10.9671 11.0350 14.1372 14.1634 15.9948 16.0909 17.1857 17.2365 19.2044 19.2932 20.1312 20.2556 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 ( 1017 PWs) bands (ev): -40.1750 -40.1750 -17.9498 -17.8954 -16.0070 -15.9254 -15.7497 -15.7417 0.3307 0.4090 8.5066 8.5147 10.9486 10.9650 11.3142 11.3610 13.7424 13.7946 16.2508 16.3668 17.3712 17.3805 18.7067 18.7632 19.5004 19.6370 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 ( 1017 PWs) bands (ev): -40.1732 -40.1732 -17.9514 -17.9106 -16.0127 -15.9520 -15.7446 -15.7405 0.3586 0.4171 8.3476 8.3511 11.2834 11.2945 11.3888 11.4093 13.6716 13.7040 16.7106 16.7818 17.1072 17.1743 18.6870 18.7348 18.9060 18.9947 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 ( 1019 PWs) bands (ev): -40.1882 -40.1882 -17.9022 -17.8515 -15.9484 -15.8706 -15.6889 -15.6817 0.1493 0.2222 8.8273 8.8339 10.3145 10.3820 10.4263 10.4379 14.5291 14.5299 16.7610 16.7822 16.8988 16.9147 19.4318 19.4561 20.3851 20.5017 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 ( 1016 PWs) bands (ev): -40.1955 -40.1955 -17.8738 -17.8257 -15.9114 -15.8335 -15.6644 -15.6498 0.0435 0.1126 9.0134 9.0419 9.8860 9.9049 10.1804 10.2205 14.9116 14.9364 16.5035 16.5690 16.9383 16.9969 19.7745 19.8224 20.8340 20.9124 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 ( 1015 PWs) bands (ev): -40.1983 -40.1983 -17.8641 -17.8125 -15.9005 -15.8096 -15.6592 -15.6402 -0.0008 0.0728 9.2638 9.3038 9.7177 9.7340 9.9158 9.9281 15.1868 15.2433 16.3782 16.4422 16.7203 16.8133 19.8754 19.9089 21.1238 21.1945 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 0.3849-0.8165 ( 1022 PWs) bands (ev): -40.1800 -40.1800 -17.9391 -17.8702 -15.9961 -15.8810 -15.7470 -15.7227 0.2604 0.3590 8.9305 8.9530 10.3204 10.3417 10.9671 11.0350 14.1372 14.1634 15.9948 16.0909 17.1857 17.2365 19.2044 19.2932 20.1312 20.2556 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 ( 1022 PWs) bands (ev): -40.1745 -40.1745 -17.9635 -17.8789 -16.0220 -15.8631 -15.8069 -15.7622 0.3304 0.4515 9.1829 9.2041 10.2763 10.2828 11.3239 11.3932 13.6456 13.7172 15.6000 15.7115 17.3488 17.3690 18.9578 19.0333 20.1877 20.3378 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 0.9964 0.0709 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2222-0.6415 0.0907 ( 1018 PWs) bands (ev): -40.1820 -40.1820 -17.9349 -17.8661 -16.0023 -15.8881 -15.7150 -15.6959 0.2181 0.3151 9.2569 9.2717 10.3335 10.3978 10.4279 10.4316 14.4740 14.5064 16.3623 16.4257 16.7204 16.7305 19.6444 19.6886 19.8384 19.9433 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 ( 1020 PWs) bands (ev): -40.1853 -40.1853 -17.9215 -17.8587 -15.9852 -15.8849 -15.6920 -15.6761 0.1715 0.2605 9.4524 9.4979 9.8598 9.8767 10.4077 10.4645 14.9396 14.9802 16.0197 16.0936 16.9158 16.9654 19.5130 19.5970 20.1357 20.2305 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 0.3629 ( 1011 PWs) bands (ev): -40.1858 -40.1858 -17.9195 -17.8501 -15.9832 -15.8611 -15.7073 -15.6809 0.1657 0.2633 9.5328 9.5674 9.9133 9.9618 10.2112 10.2271 15.0393 15.0960 15.5963 15.6621 17.0678 17.1320 19.5277 19.6217 20.4712 20.5462 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 0.9973 0.7425 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2222-0.6415 0.4990 ( 1019 PWs) bands (ev): -40.1839 -40.1839 -17.9266 -17.8536 -15.9855 -15.8529 -15.7375 -15.7014 0.2023 0.3060 9.3504 9.4058 9.8339 9.8413 10.6372 10.7064 14.6392 14.6740 15.6041 15.6897 17.2438 17.2913 19.4066 19.5047 20.5304 20.6232 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 0.9951 0.2756 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2222-0.6415 0.6351 ( 1022 PWs) bands (ev): -40.1800 -40.1800 -17.9391 -17.8702 -15.9961 -15.8810 -15.7470 -15.7227 0.2604 0.3590 8.9305 8.9530 10.3204 10.3417 10.9671 11.0350 14.1372 14.1634 15.9948 16.0909 17.1857 17.2365 19.2044 19.2932 20.1312 20.2556 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 ( 1015 PWs) bands (ev): -40.1757 -40.1757 -17.9534 -17.8850 -16.0177 -15.9008 -15.7604 -15.7379 0.3135 0.4103 8.7485 8.7562 10.9115 10.9233 11.0408 11.0966 13.6951 13.6960 16.6087 16.6410 16.7190 16.7253 19.2638 19.3221 19.5733 19.6956 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 ( 1008 PWs) bands (ev): -40.1733 -40.1733 -17.9636 -17.8867 -16.0256 -15.8922 -15.7858 -15.7573 0.3407 0.4505 8.8751 8.8846 10.7072 10.7310 11.3380 11.4001 13.5190 13.5752 15.9257 16.0349 17.1814 17.2466 18.9273 19.0172 19.8558 20.0061 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 ( 1022 PWs) bands (ev): -40.1745 -40.1745 -17.9635 -17.8789 -16.0220 -15.8631 -15.8069 -15.7622 0.3304 0.4515 9.1829 9.2041 10.2763 10.2828 11.3239 11.3932 13.6456 13.7172 15.6000 15.7115 17.3488 17.3690 18.9578 19.0333 20.1877 20.3378 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 0.9964 0.0709 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2222-0.6415-0.0454 ( 1020 PWs) bands (ev): -40.1777 -40.1777 -17.9523 -17.8710 -16.0184 -15.8687 -15.7722 -15.7312 0.2823 0.3973 9.2913 9.3178 10.1425 10.1699 10.9922 11.0741 13.9148 13.9500 15.8749 15.9576 17.1018 17.1414 19.3705 19.4912 20.0369 20.1608 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 ( 1015 PWs) bands (ev): -40.1776 -40.1776 -17.9524 -17.8705 -16.0235 -15.8638 -15.7751 -15.7282 0.2822 0.3968 9.1744 9.1906 10.6047 10.6298 10.6988 10.7494 13.7971 13.8397 15.9619 16.0341 17.1259 17.1417 19.4135 19.5629 19.9591 20.0451 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 ( 1020 PWs) bands (ev): -40.1777 -40.1777 -17.9523 -17.8710 -16.0184 -15.8687 -15.7722 -15.7312 0.2823 0.3973 9.2913 9.3178 10.1425 10.1699 10.9922 11.0741 13.9148 13.9500 15.8749 15.9576 17.1018 17.1414 19.3705 19.4912 20.0369 20.1608 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 15.6765 ev ! total energy = -138.62224678 Ry Harris-Foulkes estimate = -138.62224677 Ry estimated scf accuracy < 9.7E-09 Ry The total energy is the sum of the following terms: one-electron contribution = -26.04346253 Ry hartree contribution = 22.45082302 Ry xc contribution = -24.32395621 Ry ewald contribution = -110.70554247 Ry smearing contrib. (-TS) = -0.00010859 Ry convergence has been achieved in 9 iterations Writing output data file NbN.save init_run : 7.68s CPU 17.13s WALL ( 1 calls) electrons : 34.78s CPU 37.25s WALL ( 1 calls) Called by init_run: wfcinit : 1.69s CPU 2.68s WALL ( 1 calls) potinit : 0.23s CPU 1.40s WALL ( 1 calls) Called by electrons: c_bands : 29.09s CPU 29.57s WALL ( 9 calls) sum_band : 4.53s CPU 5.03s WALL ( 9 calls) v_of_rho : 0.17s CPU 0.88s WALL ( 10 calls) v_h : 0.01s CPU 0.02s WALL ( 10 calls) v_xc : 0.16s CPU 0.56s WALL ( 10 calls) newd : 0.53s CPU 0.78s WALL ( 10 calls) mix_rho : 0.24s CPU 1.06s WALL ( 9 calls) Called by c_bands: init_us_2 : 0.03s CPU 0.09s WALL ( 1615 calls) cegterg : 28.01s CPU 28.08s WALL ( 765 calls) Called by sum_band: sum_band:bec : 0.19s CPU 0.47s WALL ( 765 calls) addusdens : 0.14s CPU 0.15s WALL ( 9 calls) Called by *egterg: h_psi : 17.23s CPU 18.58s WALL ( 2542 calls) s_psi : 0.98s CPU 1.21s WALL ( 2542 calls) g_psi : 0.01s CPU 0.02s WALL ( 1692 calls) cdiaghg : 5.74s CPU 5.66s WALL ( 2457 calls) cegterg:over : 2.09s CPU 1.67s WALL ( 1692 calls) cegterg:upda : 0.05s CPU 0.15s WALL ( 1692 calls) cegterg:last : 0.01s CPU 0.09s WALL ( 765 calls) Called by h_psi: h_psi:vloc : 14.82s CPU 15.68s WALL ( 2542 calls) h_psi:vnl : 2.40s CPU 2.88s WALL ( 2542 calls) add_vuspsi : 0.28s CPU 0.80s WALL ( 2542 calls) General routines calbec : 2.94s CPU 2.59s WALL ( 3307 calls) fft : 0.39s CPU 1.12s WALL ( 294 calls) ffts : 0.03s CPU 0.07s WALL ( 76 calls) fftw : 16.91s CPU 18.00s WALL ( 234428 calls) interpolate : 0.06s CPU 0.11s WALL ( 76 calls) Parallel routines fft_scatter : 12.02s CPU 13.20s WALL ( 234798 calls) PWSCF : 0m51.63s CPU 1m24.14s WALL This run was terminated on: 9:56:37 26Aug2015 =------------------------------------------------------------------------------= JOB DONE. =------------------------------------------------------------------------------=