Program PWSCF v.5.1.1 starts on 26Aug2015 at 13: 6:55 This program is part of the open-source Quantum ESPRESSO suite for quantum simulation of materials; please cite "P. Giannozzi et al., J. Phys.:Condens. Matter 21 395502 (2009); URL http://www.quantum-espresso.org", in publications or presentations arising from this work. More details at http://www.quantum-espresso.org/quote Parallel version (MPI), running on 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 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 3 363 145 27 Max 19 11 4 365 153 31 Sum 889 499 163 17477 7119 1363 bravais-lattice index = 14 lattice parameter (alat) = 6.3338 a.u. unit-cell volume = 179.6683 (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 = 44.0000 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)= 6.333768 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 Ta read from file: /home/autes/Pseudo/Ta.rel-pbe-spn-rrkjus_psl.1.0.0.UPF MD5 check sum: ce7a4fa75595c0f83f911fa846a48acf 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 1273 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 Ta 13.00 180.94790 Ta( 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: 7119 G-vectors FFT dimensions: ( 27, 27, 27) Largest allocated arrays est. size (Mb) dimensions Kohn-Sham Wavefunctions 0.02 Mb ( 40, 26) NL pseudopotentials 0.01 Mb ( 20, 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 ( 166) Largest temporary arrays est. size (Mb) dimensions Auxiliary wavefunctions 0.06 Mb ( 40, 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) Initial potential from superposition of free atoms starting charge 17.99917, renormalised to 18.00000 Starting wfc are 28 randomized atomic wfcs total cpu time spent up to now is 40.1 secs per-process dynamical memory: 25.4 Mb Self-consistent Calculation iteration # 1 ecut= 44.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 1.00E-02, avg # of iterations = 2.4 total cpu time spent up to now is 46.4 secs total energy = -161.03260266 Ry Harris-Foulkes estimate = -161.35104243 Ry estimated scf accuracy < 0.73275497 Ry iteration # 2 ecut= 44.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 4.07E-03, avg # of iterations = 2.1 total cpu time spent up to now is 50.6 secs total energy = -161.17155883 Ry Harris-Foulkes estimate = -161.17306959 Ry estimated scf accuracy < 0.01316641 Ry iteration # 3 ecut= 44.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 7.31E-05, avg # of iterations = 2.9 total cpu time spent up to now is 54.8 secs total energy = -161.17200805 Ry Harris-Foulkes estimate = -161.17255164 Ry estimated scf accuracy < 0.00543160 Ry iteration # 4 ecut= 44.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 3.02E-05, avg # of iterations = 1.4 total cpu time spent up to now is 58.0 secs total energy = -161.17217365 Ry Harris-Foulkes estimate = -161.17218693 Ry estimated scf accuracy < 0.00008001 Ry iteration # 5 ecut= 44.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 4.45E-07, avg # of iterations = 3.7 total cpu time spent up to now is 62.4 secs total energy = -161.17217701 Ry Harris-Foulkes estimate = -161.17218558 Ry estimated scf accuracy < 0.00002110 Ry iteration # 6 ecut= 44.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 1.17E-07, avg # of iterations = 2.7 total cpu time spent up to now is 66.5 secs total energy = -161.17217713 Ry Harris-Foulkes estimate = -161.17219445 Ry estimated scf accuracy < 0.00004408 Ry iteration # 7 ecut= 44.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 1.17E-07, avg # of iterations = 2.4 total cpu time spent up to now is 70.4 secs total energy = -161.17218381 Ry Harris-Foulkes estimate = -161.17218382 Ry estimated scf accuracy < 0.00000031 Ry iteration # 8 ecut= 44.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 1.73E-09, avg # of iterations = 1.7 total cpu time spent up to now is 74.7 secs total energy = -161.17218374 Ry Harris-Foulkes estimate = -161.17218382 Ry estimated scf accuracy < 0.00000021 Ry iteration # 9 ecut= 44.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 1.14E-09, avg # of iterations = 2.4 total cpu time spent up to now is 80.8 secs total energy = -161.17218380 Ry Harris-Foulkes estimate = -161.17218381 Ry estimated scf accuracy < 0.00000004 Ry iteration # 10 ecut= 44.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 2.04E-10, avg # of iterations = 2.2 total cpu time spent up to now is 84.5 secs End of self-consistent calculation k = 0.0000 0.0000 0.0000 ( 893 PWs) bands (ev): -52.4900 -52.4900 -25.3146 -25.3146 -16.5586 -16.5586 -16.5586 -16.5586 -1.0176 -1.0176 9.5475 9.5475 9.5475 9.5475 9.6066 9.6066 15.3786 15.3786 17.0912 17.0912 17.0912 17.0912 22.2049 22.2049 22.2049 22.2049 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 ( 899 PWs) bands (ev): -52.4875 -52.4875 -25.3265 -25.3265 -16.6108 -16.6108 -16.5681 -16.5681 -0.8595 -0.8595 9.3415 9.3415 9.6331 9.6629 9.6912 9.6912 16.0135 16.0135 16.8457 16.9201 16.9201 17.0249 21.9348 21.9348 22.2977 22.5470 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.2722 ( 896 PWs) bands (ev): -52.4812 -52.4812 -25.3563 -25.3563 -16.7389 -16.7389 -16.5918 -16.5918 -0.4766 -0.4766 9.0672 9.0672 9.8553 9.9058 9.9204 9.9204 16.6471 16.7191 16.7191 16.9216 17.2691 17.2691 21.3700 21.3700 22.3369 22.6220 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0003 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.0000 0.4082 ( 896 PWs) bands (ev): -52.4741 -52.4741 -25.3904 -25.3904 -16.8792 -16.8792 -16.6184 -16.6184 -0.0811 -0.0811 9.1519 9.1519 10.0696 10.1176 10.1411 10.1411 16.9045 16.9045 16.9158 17.2088 17.6886 17.6886 20.9877 20.9877 21.6751 21.8474 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 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 ( 878 PWs) bands (ev): -52.4692 -52.4692 -25.4123 -25.4123 -16.9673 -16.9673 -16.6354 -16.6354 0.1473 0.1473 9.4636 9.4636 10.1860 10.2053 10.2611 10.2611 16.9581 16.9581 17.6043 17.6118 17.6118 17.7795 20.4819 20.4819 20.7391 20.8331 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 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 ( 899 PWs) bands (ev): -52.4875 -52.4875 -25.3265 -25.3265 -16.6108 -16.6108 -16.5681 -16.5681 -0.8595 -0.8595 9.3415 9.3415 9.6331 9.6629 9.6912 9.6912 16.0135 16.0135 16.8457 16.9201 16.9201 17.0249 21.9348 21.9348 22.2977 22.5470 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.0907 ( 889 PWs) bands (ev): -52.4866 -52.4866 -25.3302 -25.3302 -16.6166 -16.6166 -16.5823 -16.5823 -0.8065 -0.8065 9.1840 9.1840 9.7146 9.7146 9.7979 9.7979 16.1699 16.1699 16.5126 16.5126 17.2703 17.2703 22.1258 22.1258 22.3285 22.3285 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.8561 0.8561 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.1283 0.2268 ( 894 PWs) bands (ev): -52.4816 -52.4816 -25.3556 -25.3524 -16.7199 -16.7084 -16.6066 -16.6062 -0.5168 -0.4785 8.8954 8.9251 9.8766 9.9612 10.0256 10.0503 15.9297 15.9833 17.2800 17.3050 17.3618 17.4330 21.5004 21.7303 22.1686 22.3294 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 ( 882 PWs) bands (ev): -52.4747 -52.4747 -25.3903 -25.3823 -16.8601 -16.8310 -16.6359 -16.6357 -0.1558 -0.0567 8.9328 8.9483 10.0284 10.1853 10.2706 10.2806 15.9401 15.9915 17.4615 17.5624 17.9029 17.9825 21.1082 21.2338 21.6055 21.7135 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 ( 890 PWs) bands (ev): -52.4692 -52.4692 -25.4187 -25.4065 -16.9697 -16.9247 -16.6607 -16.6595 0.0969 0.2497 9.3148 9.3258 10.0883 10.2614 10.3968 10.4054 16.3331 16.3675 17.2838 17.3680 17.8848 17.8968 20.7342 20.7569 21.0893 21.1328 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.1283-0.5897 ( 877 PWs) bands (ev): -52.4676 -52.4676 -25.4266 -25.4127 -17.0012 -16.9486 -16.6686 -16.6654 0.1591 0.3328 9.5543 9.6182 10.0755 10.1805 10.3870 10.4020 16.3019 16.4007 17.3516 17.5311 17.7217 17.7628 20.6670 20.7612 20.9869 21.0454 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.1283-0.4536 ( 887 PWs) bands (ev): -52.4708 -52.4708 -25.4113 -25.3991 -16.9432 -16.8946 -16.6556 -16.6509 0.0210 0.1738 9.2635 9.3320 10.0916 10.1192 10.2805 10.2906 16.5142 16.6571 17.1724 17.1790 17.6086 17.7250 20.8987 20.9097 21.5324 21.5802 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.8409 0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.1283-0.3175 ( 888 PWs) bands (ev): -52.4771 -52.4771 -25.3792 -25.3712 -16.8195 -16.7856 -16.6260 -16.6215 -0.2877 -0.1892 9.0046 9.0158 9.9679 10.0137 10.0642 10.1486 16.1616 16.3301 17.0802 17.3002 17.7361 17.8095 20.9023 21.1737 22.0656 22.1387 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 ( 903 PWs) bands (ev): -52.4838 -52.4838 -25.3460 -25.3428 -16.6874 -16.6732 -16.5913 -16.5891 -0.6449 -0.6070 9.0814 9.1190 9.7472 9.7989 9.8417 9.9296 16.3673 16.5113 16.8090 16.8454 17.0115 17.2008 21.4965 21.8149 22.2611 22.2798 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.8678 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.2566-0.0907 ( 896 PWs) bands (ev): -52.4812 -52.4812 -25.3563 -25.3563 -16.7389 -16.7389 -16.5918 -16.5918 -0.4766 -0.4766 9.0672 9.0672 9.8553 9.9058 9.9204 9.9204 16.6471 16.7191 16.7191 16.9216 17.2691 17.2691 21.3700 21.3700 22.3369 22.6220 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0003 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.2566 0.0454 ( 894 PWs) bands (ev): -52.4816 -52.4816 -25.3556 -25.3524 -16.7199 -16.7084 -16.6066 -16.6062 -0.5168 -0.4785 8.8954 8.9251 9.8766 9.9612 10.0256 10.0503 15.9297 15.9833 17.2800 17.3050 17.3618 17.4330 21.5004 21.7303 22.1686 22.3294 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 ( 889 PWs) bands (ev): -52.4782 -52.4782 -25.3696 -25.3696 -16.7575 -16.7575 -16.6427 -16.6427 -0.2930 -0.2930 8.5751 8.5751 10.2010 10.2010 10.3679 10.3679 15.1758 15.1758 17.7196 17.7196 18.1676 18.1676 21.7108 21.7108 22.0391 22.0391 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 ( 880 PWs) bands (ev): -52.4726 -52.4726 -25.3996 -25.3917 -16.8671 -16.8372 -16.6784 -16.6776 -0.0255 0.0750 8.5047 8.5056 10.3970 10.5218 10.6753 10.6861 14.9017 14.9144 17.9612 17.9869 18.5332 18.6213 21.2880 21.2958 21.4795 21.6069 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 ( 884 PWs) bands (ev): -52.4674 -52.4674 -25.4287 -25.4117 -16.9700 -16.9025 -16.7169 -16.7102 0.1876 0.4035 8.8315 8.8418 10.4006 10.6560 10.8187 10.8488 15.1368 15.1485 17.4701 17.5929 18.1228 18.2065 20.6238 20.7163 21.6763 21.9947 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 0.2566-0.6351 ( 883 PWs) bands (ev): -52.4650 -52.4650 -25.4427 -25.4199 -17.0198 -16.9207 -16.7433 -16.7251 0.2652 0.5556 9.3475 9.3663 10.2162 10.5292 10.7763 10.8330 15.0504 15.1274 17.3249 17.4978 17.6572 17.7196 20.8282 20.9184 21.3298 21.5967 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 ( 881 PWs) bands (ev): -52.4665 -52.4665 -25.4355 -25.4126 -16.9991 -16.8921 -16.7371 -16.7114 0.1900 0.4805 9.6176 9.7002 9.8391 10.0423 10.5954 10.6428 15.6151 15.7597 16.5183 16.7562 17.9171 18.0837 20.8782 21.2557 21.7721 22.0957 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.7971 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.2566-0.3629 ( 883 PWs) bands (ev): -52.4713 -52.4713 -25.4105 -25.3934 -16.9202 -16.8404 -16.6895 -16.6712 -0.0199 0.1943 9.1655 9.2679 9.9929 10.0606 10.3348 10.3495 16.0422 16.2272 17.0801 17.1749 17.5871 17.7819 21.1527 21.1614 22.0486 22.0499 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 ( 888 PWs) bands (ev): -52.4771 -52.4771 -25.3792 -25.3712 -16.8195 -16.7856 -16.6260 -16.6215 -0.2877 -0.1892 9.0046 9.0158 9.9679 10.0137 10.0642 10.1486 16.1616 16.3301 17.0802 17.3002 17.7361 17.8095 20.9023 21.1737 22.0656 22.1387 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 ( 896 PWs) bands (ev): -52.4741 -52.4741 -25.3904 -25.3904 -16.8792 -16.8792 -16.6184 -16.6184 -0.0811 -0.0811 9.1519 9.1519 10.0696 10.1176 10.1411 10.1411 16.9045 16.9045 16.9158 17.2088 17.6886 17.6886 20.9877 20.9877 21.6751 21.8474 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 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 ( 882 PWs) bands (ev): -52.4747 -52.4747 -25.3903 -25.3823 -16.8601 -16.8310 -16.6359 -16.6357 -0.1558 -0.0567 8.9328 8.9483 10.0284 10.1853 10.2706 10.2806 15.9401 15.9915 17.4615 17.5624 17.9029 17.9825 21.1082 21.2338 21.6055 21.7135 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 ( 880 PWs) bands (ev): -52.4726 -52.4726 -25.3996 -25.3917 -16.8671 -16.8372 -16.6784 -16.6776 -0.0255 0.0750 8.5047 8.5056 10.3970 10.5218 10.6753 10.6861 14.9017 14.9144 17.9612 17.9869 18.5332 18.6213 21.2880 21.2958 21.4795 21.6069 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 ( 866 PWs) bands (ev): -52.4686 -52.4686 -25.4135 -25.4135 -16.9088 -16.9088 -16.7099 -16.7099 0.2389 0.2389 8.2421 8.2421 10.8833 10.8833 11.1536 11.1536 14.3050 14.3050 18.3146 18.3146 18.9299 18.9299 20.7829 20.7829 21.0147 21.0147 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 ( 885 PWs) bands (ev): -52.4647 -52.4647 -25.4382 -25.4261 -16.9880 -16.9419 -16.7450 -16.7422 0.3599 0.5161 8.3494 8.3607 11.0125 11.1637 11.4034 11.4044 14.3166 14.3621 17.7390 17.9214 18.4039 18.5475 20.2838 20.3473 20.8377 21.0592 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 ( 888 PWs) bands (ev): -52.4627 -52.4627 -25.4533 -25.4305 -17.0318 -16.9295 -16.7880 -16.7664 0.3959 0.6886 8.7818 8.7974 10.8704 11.1900 11.3391 11.3761 14.2085 14.2154 17.3378 17.4219 17.7942 18.0321 20.5080 20.5883 21.0834 21.3287 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 ( 893 PWs) bands (ev): -52.4634 -52.4634 -25.4524 -25.4253 -17.0325 -16.8887 -16.8072 -16.7588 0.3344 0.6803 9.3114 9.3346 10.3654 10.7503 10.9882 11.0691 14.3634 14.4731 16.9321 17.1928 17.8861 17.9376 20.7659 21.2482 21.3551 21.6626 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 ( 881 PWs) bands (ev): -52.4665 -52.4665 -25.4355 -25.4126 -16.9991 -16.8921 -16.7371 -16.7114 0.1900 0.4805 9.6176 9.7002 9.8391 10.0423 10.5954 10.6428 15.6151 15.7597 16.5183 16.7562 17.9171 18.0837 20.8782 21.2557 21.7721 22.0957 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.7971 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.3849-0.2722 ( 887 PWs) bands (ev): -52.4708 -52.4708 -25.4113 -25.3991 -16.9432 -16.8946 -16.6556 -16.6509 0.0210 0.1738 9.2635 9.3320 10.0916 10.1192 10.2805 10.2906 16.5142 16.6571 17.1724 17.1790 17.6086 17.7250 20.8987 20.9097 21.5324 21.5802 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.8409 0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.5132-0.1814 ( 878 PWs) bands (ev): -52.4692 -52.4692 -25.4123 -25.4123 -16.9673 -16.9673 -16.6354 -16.6354 0.1473 0.1473 9.4636 9.4636 10.1860 10.2053 10.2611 10.2611 16.9581 16.9581 17.6043 17.6118 17.6118 17.7795 20.4819 20.4819 20.7391 20.8331 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 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 ( 890 PWs) bands (ev): -52.4692 -52.4692 -25.4187 -25.4065 -16.9697 -16.9247 -16.6607 -16.6595 0.0969 0.2497 9.3148 9.3258 10.0883 10.2614 10.3968 10.4054 16.3331 16.3675 17.2838 17.3680 17.8848 17.8968 20.7342 20.7569 21.0893 21.1328 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.0907 ( 884 PWs) bands (ev): -52.4674 -52.4674 -25.4287 -25.4117 -16.9700 -16.9025 -16.7169 -16.7102 0.1876 0.4035 8.8315 8.8418 10.4006 10.6560 10.8187 10.8488 15.1368 15.1485 17.4701 17.5929 18.1228 18.2065 20.6238 20.7163 21.6763 21.9947 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 0.2268 ( 885 PWs) bands (ev): -52.4647 -52.4647 -25.4382 -25.4261 -16.9880 -16.9419 -16.7450 -16.7422 0.3599 0.5161 8.3494 8.3607 11.0125 11.1637 11.4034 11.4044 14.3166 14.3621 17.7390 17.9214 18.4039 18.5475 20.2838 20.3473 20.8377 21.0592 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 ( 886 PWs) bands (ev): -52.4625 -52.4625 -25.4426 -25.4426 -17.0037 -17.0037 -16.7540 -16.7540 0.5438 0.5438 8.1646 8.1646 11.4404 11.4404 11.7991 11.7991 14.1734 14.1734 17.7955 17.7955 18.7414 18.7414 19.8114 19.8114 19.9905 19.9905 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 ( 888 PWs) bands (ev): -52.4617 -52.4617 -25.4533 -25.4396 -17.0341 -16.9815 -16.7715 -16.7678 0.4969 0.6746 8.3276 8.3378 11.3554 11.4971 11.7758 11.7941 14.0963 14.1772 17.2408 17.4626 18.3286 18.5997 19.9217 19.9335 20.3892 20.4240 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 ( 888 PWs) bands (ev): -52.4627 -52.4627 -25.4533 -25.4305 -17.0318 -16.9295 -16.7880 -16.7664 0.3959 0.6886 8.7818 8.7974 10.8704 11.1900 11.3391 11.3761 14.2085 14.2154 17.3378 17.4219 17.7942 18.0321 20.5080 20.5883 21.0834 21.3287 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 ( 883 PWs) bands (ev): -52.4650 -52.4650 -25.4427 -25.4199 -17.0198 -16.9207 -16.7433 -16.7251 0.2652 0.5556 9.3475 9.3663 10.2162 10.5292 10.7763 10.8330 15.0504 15.1274 17.3249 17.4978 17.6572 17.7196 20.8282 20.9184 21.3298 21.5967 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 ( 877 PWs) bands (ev): -52.4676 -52.4676 -25.4266 -25.4127 -17.0012 -16.9486 -16.6686 -16.6654 0.1591 0.3328 9.5543 9.6182 10.0755 10.1805 10.3870 10.4020 16.3019 16.4007 17.3516 17.5311 17.7217 17.7628 20.6670 20.7612 20.9869 21.0454 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.1925-0.1361 ( 894 PWs) bands (ev): -52.4816 -52.4816 -25.3556 -25.3524 -16.7199 -16.7084 -16.6066 -16.6062 -0.5168 -0.4785 8.8954 8.9251 9.8766 9.9612 10.0256 10.0503 15.9297 15.9833 17.2800 17.3050 17.3618 17.4330 21.5004 21.7303 22.1686 22.3294 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 ( 903 PWs) bands (ev): -52.4838 -52.4838 -25.3460 -25.3428 -16.6874 -16.6732 -16.5913 -16.5891 -0.6449 -0.6070 9.0814 9.1190 9.7472 9.7989 9.8417 9.9296 16.3673 16.5113 16.8090 16.8454 17.0115 17.2008 21.4965 21.8149 22.2611 22.2798 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.8678 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1111 0.1925 0.2722 ( 885 PWs) bands (ev): -52.4763 -52.4763 -25.3831 -25.3745 -16.8192 -16.7825 -16.6490 -16.6410 -0.2374 -0.1308 8.7585 8.7930 10.0859 10.1602 10.2980 10.3313 15.5378 15.6055 17.5350 17.6325 18.0471 18.1255 20.9885 21.2942 21.8806 22.0814 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 ( 883 PWs) bands (ev): -52.4702 -52.4702 -25.4151 -25.3991 -16.9332 -16.8654 -16.6932 -16.6797 0.0448 0.2469 8.9745 9.0621 10.1189 10.2118 10.5358 10.6247 15.6491 15.7065 17.2773 17.5017 17.8888 18.0434 21.0389 21.1929 21.8082 21.9254 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 ( 884 PWs) bands (ev): -52.4663 -52.4663 -25.4361 -25.4152 -17.0060 -16.9192 -16.7203 -16.7054 0.2087 0.4736 9.4574 9.5841 9.9644 10.0769 10.6798 10.8284 15.5443 15.6296 16.8761 17.0999 17.9664 18.0769 20.7228 21.0205 21.3649 21.7211 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 ( 882 PWs) bands (ev): -52.4747 -52.4747 -25.3903 -25.3823 -16.8601 -16.8310 -16.6359 -16.6357 -0.1558 -0.0567 8.9328 8.9483 10.0284 10.1853 10.2706 10.2806 15.9401 15.9915 17.4615 17.5624 17.9029 17.9825 21.1082 21.2338 21.6055 21.7135 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 ( 888 PWs) bands (ev): -52.4771 -52.4771 -25.3792 -25.3712 -16.8195 -16.7856 -16.6260 -16.6215 -0.2877 -0.1892 9.0046 9.0158 9.9679 10.0137 10.0642 10.1486 16.1616 16.3301 17.0802 17.3002 17.7361 17.8095 20.9023 21.1737 22.0656 22.1387 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 ( 885 PWs) bands (ev): -52.4763 -52.4763 -25.3831 -25.3745 -16.8192 -16.7825 -16.6490 -16.6410 -0.2374 -0.1308 8.7585 8.7930 10.0859 10.1602 10.2980 10.3313 15.5378 15.6055 17.5350 17.6325 18.0471 18.1255 20.9885 21.2942 21.8806 22.0814 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 ( 880 PWs) bands (ev): -52.4726 -52.4726 -25.3996 -25.3917 -16.8671 -16.8372 -16.6784 -16.6776 -0.0255 0.0750 8.5047 8.5056 10.3970 10.5218 10.6753 10.6861 14.9017 14.9144 17.9612 17.9869 18.5332 18.6213 21.2880 21.2958 21.4795 21.6069 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 ( 883 PWs) bands (ev): -52.4678 -52.4678 -25.4251 -25.4106 -16.9483 -16.8900 -16.7262 -16.7147 0.1883 0.3743 8.5412 8.5907 10.5755 10.6236 11.0050 11.1084 14.7536 14.7745 17.5882 17.8794 18.3310 18.4394 20.7643 21.0508 21.5496 21.7606 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 ( 881 PWs) bands (ev): -52.4642 -52.4642 -25.4462 -25.4232 -17.0110 -16.9106 -16.7740 -16.7511 0.3184 0.6147 8.9441 9.0234 10.4119 10.5284 11.2053 11.4134 14.6291 14.7174 16.7521 17.0621 18.2763 18.4332 20.4947 20.7869 21.3824 21.8094 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 ( 884 PWs) bands (ev): -52.4634 -52.4634 -25.4521 -25.4251 -17.0289 -16.8964 -16.8007 -16.7606 0.3340 0.6812 9.4528 9.5281 10.0441 10.1964 11.1649 11.4160 14.4416 14.5416 16.7156 16.9987 18.0602 18.2031 20.7064 21.0851 21.3240 21.7750 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 ( 886 PWs) bands (ev): -52.4658 -52.4658 -25.4399 -25.4157 -16.9987 -16.8816 -16.7668 -16.7316 0.2325 0.5420 9.3543 9.5539 9.9405 9.9589 10.8822 11.0862 15.2044 15.2919 16.4186 16.7070 18.2124 18.3213 20.7854 21.1851 21.8141 22.1602 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9998 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1111 0.3208-0.3175 ( 883 PWs) bands (ev): -52.4702 -52.4702 -25.4151 -25.3991 -16.9332 -16.8654 -16.6932 -16.6797 0.0448 0.2469 8.9745 9.0621 10.1189 10.2118 10.5358 10.6247 15.6491 15.7065 17.2773 17.5017 17.8888 18.0434 21.0389 21.1929 21.8082 21.9254 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 ( 890 PWs) bands (ev): -52.4692 -52.4692 -25.4187 -25.4065 -16.9697 -16.9247 -16.6607 -16.6595 0.0969 0.2497 9.3148 9.3258 10.0883 10.2614 10.3968 10.4054 16.3331 16.3675 17.2838 17.3680 17.8848 17.8968 20.7342 20.7569 21.0893 21.1328 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.4491-0.0907 ( 887 PWs) bands (ev): -52.4708 -52.4708 -25.4113 -25.3991 -16.9432 -16.8946 -16.6556 -16.6509 0.0210 0.1738 9.2635 9.3320 10.0916 10.1192 10.2805 10.2906 16.5142 16.6571 17.1724 17.1790 17.6086 17.7250 20.8987 20.9097 21.5324 21.5802 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.8409 0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1111 0.4491 0.0454 ( 883 PWs) bands (ev): -52.4702 -52.4702 -25.4151 -25.3991 -16.9332 -16.8654 -16.6932 -16.6797 0.0448 0.2469 8.9745 9.0621 10.1189 10.2118 10.5358 10.6247 15.6491 15.7065 17.2773 17.5017 17.8888 18.0434 21.0389 21.1929 21.8082 21.9254 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 ( 883 PWs) bands (ev): -52.4678 -52.4678 -25.4251 -25.4106 -16.9483 -16.8900 -16.7262 -16.7147 0.1883 0.3743 8.5412 8.5907 10.5755 10.6236 11.0050 11.1084 14.7536 14.7745 17.5882 17.8794 18.3310 18.4394 20.7643 21.0508 21.5496 21.7606 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 ( 885 PWs) bands (ev): -52.4647 -52.4647 -25.4382 -25.4261 -16.9880 -16.9419 -16.7450 -16.7422 0.3599 0.5161 8.3494 8.3607 11.0125 11.1637 11.4034 11.4044 14.3166 14.3621 17.7390 17.9214 18.4039 18.5475 20.2838 20.3473 20.8377 21.0592 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 ( 882 PWs) bands (ev): -52.4623 -52.4623 -25.4522 -25.4338 -17.0254 -16.9546 -16.7763 -16.7688 0.4372 0.6746 8.4968 8.5238 11.0826 11.1294 11.6270 11.7543 14.1418 14.2949 16.9182 17.2791 18.5336 18.6180 20.0077 20.1926 20.6531 21.1561 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 ( 889 PWs) bands (ev): -52.4618 -52.4618 -25.4585 -25.4328 -17.0369 -16.9197 -16.8128 -16.7853 0.4208 0.7542 8.9430 8.9644 10.6878 10.8204 11.5598 11.7748 13.9325 14.1042 16.6979 17.0577 18.1883 18.4348 20.2059 20.5200 21.1094 21.6677 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 ( 884 PWs) bands (ev): -52.4634 -52.4634 -25.4521 -25.4251 -17.0289 -16.8964 -16.8007 -16.7606 0.3340 0.6812 9.4528 9.5281 10.0441 10.1964 11.1649 11.4160 14.4416 14.5416 16.7156 16.9987 18.0602 18.2031 20.7064 21.0851 21.3240 21.7750 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 ( 884 PWs) bands (ev): -52.4663 -52.4663 -25.4361 -25.4152 -17.0060 -16.9192 -16.7203 -16.7054 0.2087 0.4736 9.4574 9.5841 9.9644 10.0769 10.6798 10.8284 15.5443 15.6296 16.8761 17.0999 17.9664 18.0769 20.7228 21.0205 21.3649 21.7211 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 ( 877 PWs) bands (ev): -52.4676 -52.4676 -25.4266 -25.4127 -17.0012 -16.9486 -16.6686 -16.6654 0.1591 0.3328 9.5543 9.6182 10.0755 10.1805 10.3870 10.4020 16.3019 16.4007 17.3516 17.5311 17.7217 17.7628 20.6670 20.7612 20.9869 21.0454 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 ( 884 PWs) bands (ev): -52.4663 -52.4663 -25.4361 -25.4152 -17.0060 -16.9192 -16.7203 -16.7054 0.2087 0.4736 9.4574 9.5841 9.9644 10.0769 10.6798 10.8284 15.5443 15.6296 16.8761 17.0999 17.9664 18.0769 20.7228 21.0205 21.3649 21.7211 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 ( 881 PWs) bands (ev): -52.4642 -52.4642 -25.4462 -25.4232 -17.0110 -16.9106 -16.7740 -16.7511 0.3184 0.6147 8.9441 9.0234 10.4119 10.5284 11.2053 11.4134 14.6291 14.7174 16.7521 17.0621 18.2763 18.4332 20.4947 20.7869 21.3824 21.8094 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 ( 882 PWs) bands (ev): -52.4623 -52.4623 -25.4522 -25.4338 -17.0254 -16.9546 -16.7763 -16.7688 0.4372 0.6746 8.4968 8.5238 11.0826 11.1294 11.6270 11.7543 14.1418 14.2949 16.9182 17.2791 18.5336 18.6180 20.0077 20.1926 20.6531 21.1561 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 ( 888 PWs) bands (ev): -52.4617 -52.4617 -25.4533 -25.4396 -17.0341 -16.9815 -16.7715 -16.7678 0.4969 0.6746 8.3276 8.3378 11.3554 11.4971 11.7758 11.7941 14.0963 14.1772 17.2408 17.4626 18.3286 18.5997 19.9217 19.9335 20.3892 20.4240 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 ( 884 PWs) bands (ev): -52.4674 -52.4674 -25.4287 -25.4117 -16.9700 -16.9025 -16.7169 -16.7102 0.1876 0.4035 8.8315 8.8418 10.4006 10.6560 10.8187 10.8488 15.1368 15.1485 17.4701 17.5929 18.1228 18.2065 20.6238 20.7163 21.6763 21.9947 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 0.3849-0.1361 ( 883 PWs) bands (ev): -52.4702 -52.4702 -25.4151 -25.3991 -16.9332 -16.8654 -16.6932 -16.6797 0.0448 0.2469 8.9745 9.0621 10.1189 10.2118 10.5358 10.6247 15.6491 15.7065 17.2773 17.5017 17.8888 18.0434 21.0389 21.1929 21.8082 21.9254 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 ( 883 PWs) bands (ev): -52.4713 -52.4713 -25.4105 -25.3934 -16.9202 -16.8404 -16.6895 -16.6712 -0.0199 0.1943 9.1655 9.2679 9.9929 10.0606 10.3348 10.3495 16.0422 16.2272 17.0801 17.1749 17.5871 17.7819 21.1527 21.1614 22.0486 22.0499 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 ( 881 PWs) bands (ev): -52.4642 -52.4642 -25.4462 -25.4232 -17.0110 -16.9106 -16.7740 -16.7511 0.3184 0.6147 8.9441 9.0234 10.4119 10.5284 11.2053 11.4134 14.6291 14.7174 16.7521 17.0621 18.2763 18.4332 20.4947 20.7869 21.3824 21.8094 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 ( 891 PWs) bands (ev): -52.4621 -52.4621 -25.4586 -25.4302 -17.0310 -16.8898 -16.8337 -16.7902 0.3939 0.7614 9.3353 9.4178 10.1869 10.1936 11.5349 11.8040 14.0165 14.2398 16.3976 16.7704 18.4342 18.5305 20.2992 20.5363 21.4343 22.0055 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 k = 0.2222-0.6415 0.0907 ( 883 PWs) bands (ev): -52.4650 -52.4650 -25.4427 -25.4199 -17.0198 -16.9207 -16.7433 -16.7251 0.2652 0.5556 9.3475 9.3663 10.2162 10.5292 10.7763 10.8330 15.0504 15.1274 17.3249 17.4978 17.6572 17.7196 20.8282 20.9184 21.3298 21.5967 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 ( 884 PWs) bands (ev): -52.4663 -52.4663 -25.4361 -25.4152 -17.0060 -16.9192 -16.7203 -16.7054 0.2087 0.4736 9.4574 9.5841 9.9644 10.0769 10.6798 10.8284 15.5443 15.6296 16.8761 17.0999 17.9664 18.0769 20.7228 21.0205 21.3649 21.7211 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 ( 881 PWs) bands (ev): -52.4665 -52.4665 -25.4355 -25.4126 -16.9991 -16.8921 -16.7371 -16.7114 0.1900 0.4805 9.6176 9.7002 9.8391 10.0423 10.5954 10.6428 15.6151 15.7597 16.5183 16.7562 17.9171 18.0837 20.8782 21.2557 21.7721 22.0957 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.7971 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2222-0.6415 0.4990 ( 886 PWs) bands (ev): -52.4658 -52.4658 -25.4399 -25.4157 -16.9987 -16.8816 -16.7668 -16.7316 0.2325 0.5420 9.3543 9.5539 9.9405 9.9589 10.8822 11.0862 15.2044 15.2919 16.4186 16.7070 18.2124 18.3213 20.7854 21.1851 21.8141 22.1602 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9998 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2222-0.6415 0.6351 ( 881 PWs) bands (ev): -52.4642 -52.4642 -25.4462 -25.4232 -17.0110 -16.9106 -16.7740 -16.7511 0.3184 0.6147 8.9441 9.0234 10.4119 10.5284 11.2053 11.4134 14.6291 14.7174 16.7521 17.0621 18.2763 18.4332 20.4947 20.7869 21.3824 21.8094 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 ( 888 PWs) bands (ev): -52.4627 -52.4627 -25.4533 -25.4305 -17.0318 -16.9295 -16.7880 -16.7664 0.3959 0.6886 8.7818 8.7974 10.8704 11.1900 11.3391 11.3761 14.2085 14.2154 17.3378 17.4219 17.7942 18.0321 20.5080 20.5883 21.0834 21.3287 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 ( 889 PWs) bands (ev): -52.4618 -52.4618 -25.4585 -25.4328 -17.0369 -16.9197 -16.8128 -16.7853 0.4208 0.7542 8.9430 8.9644 10.6878 10.8204 11.5598 11.7748 13.9325 14.1042 16.6979 17.0577 18.1883 18.4348 20.2059 20.5200 21.1094 21.6677 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 ( 891 PWs) bands (ev): -52.4621 -52.4621 -25.4586 -25.4302 -17.0310 -16.8898 -16.8337 -16.7902 0.3939 0.7614 9.3353 9.4178 10.1869 10.1936 11.5349 11.8040 14.0165 14.2398 16.3976 16.7704 18.4342 18.5305 20.2992 20.5363 21.4343 22.0055 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 k = 0.2222-0.6415-0.0454 ( 884 PWs) bands (ev): -52.4634 -52.4634 -25.4521 -25.4251 -17.0289 -16.8964 -16.8007 -16.7606 0.3340 0.6812 9.4528 9.5281 10.0441 10.1964 11.1649 11.4160 14.4416 14.5416 16.7156 16.9987 18.0602 18.2031 20.7064 21.0851 21.3240 21.7750 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 ( 893 PWs) bands (ev): -52.4634 -52.4634 -25.4524 -25.4253 -17.0325 -16.8887 -16.8072 -16.7588 0.3344 0.6803 9.3114 9.3346 10.3654 10.7503 10.9882 11.0691 14.3634 14.4731 16.9321 17.1928 17.8861 17.9376 20.7659 21.2482 21.3551 21.6626 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 ( 884 PWs) bands (ev): -52.4634 -52.4634 -25.4521 -25.4251 -17.0289 -16.8964 -16.8007 -16.7606 0.3340 0.6812 9.4528 9.5281 10.0441 10.1964 11.1649 11.4160 14.4416 14.5416 16.7156 16.9987 18.0602 18.2031 20.7064 21.0851 21.3240 21.7750 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 16.5369 ev ! total energy = -161.17218381 Ry Harris-Foulkes estimate = -161.17218380 Ry estimated scf accuracy < 1.3E-10 Ry The total energy is the sum of the following terms: one-electron contribution = -25.28018405 Ry hartree contribution = 21.64636092 Ry xc contribution = -46.59921780 Ry ewald contribution = -110.93909847 Ry smearing contrib. (-TS) = -0.00004441 Ry convergence has been achieved in 10 iterations Writing output data file TaN.save init_run : 10.93s CPU 20.29s WALL ( 1 calls) electrons : 42.14s CPU 44.67s WALL ( 1 calls) Called by init_run: wfcinit : 1.72s CPU 2.25s WALL ( 1 calls) potinit : 0.21s CPU 1.75s WALL ( 1 calls) Called by electrons: c_bands : 35.71s CPU 36.18s WALL ( 10 calls) sum_band : 5.47s CPU 5.72s WALL ( 10 calls) v_of_rho : 0.07s CPU 0.81s WALL ( 11 calls) v_h : 0.01s CPU 0.01s WALL ( 11 calls) v_xc : 0.06s CPU 0.39s WALL ( 11 calls) newd : 0.64s CPU 0.86s WALL ( 11 calls) mix_rho : 0.22s CPU 1.11s WALL ( 10 calls) Called by c_bands: init_us_2 : 0.04s CPU 0.09s WALL ( 1785 calls) cegterg : 34.51s CPU 34.53s WALL ( 850 calls) Called by sum_band: sum_band:bec : 0.31s CPU 0.52s WALL ( 850 calls) addusdens : 0.16s CPU 0.17s WALL ( 10 calls) Called by *egterg: h_psi : 20.44s CPU 21.34s WALL ( 2967 calls) s_psi : 1.06s CPU 1.30s WALL ( 2967 calls) g_psi : 0.01s CPU 0.02s WALL ( 2032 calls) cdiaghg : 7.21s CPU 7.09s WALL ( 2882 calls) cegterg:over : 2.98s CPU 2.51s WALL ( 2032 calls) cegterg:upda : 0.04s CPU 0.23s WALL ( 2032 calls) cegterg:last : 0.01s CPU 0.07s WALL ( 850 calls) Called by h_psi: h_psi:vloc : 17.18s CPU 18.14s WALL ( 2967 calls) h_psi:vnl : 3.24s CPU 3.17s WALL ( 2967 calls) add_vuspsi : 0.29s CPU 0.85s WALL ( 2967 calls) General routines calbec : 4.06s CPU 3.23s WALL ( 3817 calls) fft : 0.24s CPU 1.07s WALL ( 325 calls) ffts : 0.05s CPU 0.38s WALL ( 84 calls) fftw : 19.87s CPU 20.88s WALL ( 258096 calls) interpolate : 0.07s CPU 0.43s WALL ( 84 calls) Parallel routines fft_scatter : 15.00s CPU 15.46s WALL ( 258505 calls) PWSCF : 1m 1.02s CPU 1m30.19s WALL This run was terminated on: 13: 8:24 26Aug2015 =------------------------------------------------------------------------------= JOB DONE. =------------------------------------------------------------------------------=