Program PWSCF v.5.1.1 starts on 26Aug2015 at 12:52:49 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 19 11 3 404 164 29 Max 20 12 4 410 180 33 Sum 955 547 169 19579 8393 1471 bravais-lattice index = 14 lattice parameter (alat) = 6.5743 a.u. unit-cell volume = 200.9240 (a.u.)^3 number of atoms/cell = 2 number of atomic types = 2 number of electrons = 16.00 number of Kohn-Sham states= 24 kinetic-energy cutoff = 46.0000 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)= 6.574291 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 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 PseudoPot. # 2 for Ag read from file: /home/autes/Pseudo/Ag.rel-pbe-n-rrkjus_psl.1.0.0.UPF MD5 check sum: 30ab375624a706b88a092e30a79375fd Pseudo is Ultrasoft + core correction, Zval = 11.0 Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9656 Using radial grid of 1237 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 atomic species valence mass pseudopotential N 5.00 14.00670 N( 1.00) Ag 11.00 107.86820 Ag( 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: 19579 G-vectors FFT dimensions: ( 40, 40, 40) Smooth grid: 8393 G-vectors FFT dimensions: ( 30, 30, 30) Largest allocated arrays est. size (Mb) dimensions Kohn-Sham Wavefunctions 0.02 Mb ( 54, 24) NL pseudopotentials 0.02 Mb ( 27, 48) Each V/rho on FFT grid 0.02 Mb ( 1600) Each G-vector array 0.00 Mb ( 408) G-vector shells 0.00 Mb ( 183) Largest temporary arrays est. size (Mb) dimensions Auxiliary wavefunctions 0.08 Mb ( 54, 96) Each subspace H/S matrix 0.14 Mb ( 96, 96) Each matrix 0.04 Mb ( 48, 2, 24) Arrays for rho mixing 0.20 Mb ( 1600, 8) Initial potential from superposition of free atoms starting charge 15.99960, renormalised to 16.00000 Starting wfc are 26 randomized atomic wfcs total cpu time spent up to now is 38.3 secs per-process dynamical memory: 26.4 Mb Self-consistent Calculation iteration # 1 ecut= 46.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 1.00E-02, avg # of iterations = 4.8 total cpu time spent up to now is 45.5 secs total energy = -104.37721339 Ry Harris-Foulkes estimate = -104.58671193 Ry estimated scf accuracy < 0.46487784 Ry iteration # 2 ecut= 46.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 2.91E-03, avg # of iterations = 1.8 total cpu time spent up to now is 49.2 secs total energy = -104.49343049 Ry Harris-Foulkes estimate = -104.52244657 Ry estimated scf accuracy < 0.08709155 Ry iteration # 3 ecut= 46.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 5.44E-04, avg # of iterations = 1.4 total cpu time spent up to now is 52.6 secs total energy = -104.50406410 Ry Harris-Foulkes estimate = -104.50492112 Ry estimated scf accuracy < 0.00412988 Ry iteration # 4 ecut= 46.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 2.58E-05, avg # of iterations = 2.5 total cpu time spent up to now is 56.5 secs total energy = -104.50432947 Ry Harris-Foulkes estimate = -104.50479305 Ry estimated scf accuracy < 0.00128359 Ry iteration # 5 ecut= 46.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 8.02E-06, avg # of iterations = 2.2 total cpu time spent up to now is 59.8 secs total energy = -104.50454541 Ry Harris-Foulkes estimate = -104.50472759 Ry estimated scf accuracy < 0.00049711 Ry iteration # 6 ecut= 46.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 3.11E-06, avg # of iterations = 1.3 total cpu time spent up to now is 62.8 secs total energy = -104.50464258 Ry Harris-Foulkes estimate = -104.50464860 Ry estimated scf accuracy < 0.00001728 Ry iteration # 7 ecut= 46.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 1.08E-07, avg # of iterations = 2.8 total cpu time spent up to now is 67.0 secs total energy = -104.50464803 Ry Harris-Foulkes estimate = -104.50464866 Ry estimated scf accuracy < 0.00000176 Ry iteration # 8 ecut= 46.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 1.10E-08, avg # of iterations = 1.5 total cpu time spent up to now is 70.1 secs total energy = -104.50464819 Ry Harris-Foulkes estimate = -104.50464824 Ry estimated scf accuracy < 0.00000008 Ry iteration # 9 ecut= 46.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 5.13E-10, avg # of iterations = 2.8 total cpu time spent up to now is 74.4 secs total energy = -104.50464821 Ry Harris-Foulkes estimate = -104.50464828 Ry estimated scf accuracy < 0.00000017 Ry iteration # 10 ecut= 46.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 5.13E-10, avg # of iterations = 2.0 total cpu time spent up to now is 78.2 secs End of self-consistent calculation k = 0.0000 0.0000 0.0000 ( 1067 PWs) bands (ev): -6.3120 -6.3120 2.0231 2.0231 2.0231 2.0231 2.2589 2.2589 4.0846 4.0846 4.0846 4.0846 9.7999 9.7999 9.7999 9.7999 9.8103 9.8103 9.9106 9.9106 20.7109 20.7111 21.3188 21.3188 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.0000 0.1361 ( 1046 PWs) bands (ev): -6.2370 -6.2370 2.0415 2.0415 2.0507 2.0961 2.2998 2.2998 4.0425 4.0599 4.0599 4.1262 9.0054 9.0054 9.6625 9.7194 9.7705 9.7705 10.6332 10.6332 20.0282 20.0282 21.1006 21.1006 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.0000 0.2722 ( 1059 PWs) bands (ev): -6.0478 -6.0478 2.1457 2.1457 2.1484 2.2258 2.4342 2.4342 4.0235 4.0235 4.0456 4.1871 7.8626 7.8626 9.3504 9.4424 9.4787 9.4787 11.7226 11.7226 18.3588 18.3588 21.2449 21.2449 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.4082 ( 1059 PWs) bands (ev): -5.8356 -5.8356 2.2482 2.3211 2.4842 2.4842 2.6004 2.6004 4.0460 4.0460 4.1591 4.2965 6.4560 6.4560 8.9759 9.0643 9.1076 9.1076 12.9599 12.9599 16.9962 16.9962 21.1838 21.1839 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 ( 1062 PWs) bands (ev): -5.7004 -5.7004 2.3116 2.3405 2.6338 2.6338 3.1656 3.1656 4.0820 4.0820 4.3270 4.3846 5.1970 5.1970 8.7229 8.7608 8.8354 8.8354 13.9208 13.9208 16.1756 16.1756 21.0351 21.0355 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 ( 1046 PWs) bands (ev): -6.2370 -6.2370 2.0415 2.0415 2.0507 2.0961 2.2998 2.2998 4.0425 4.0599 4.0599 4.1262 9.0054 9.0054 9.6625 9.7194 9.7705 9.7705 10.6332 10.6332 20.0282 20.0282 21.1006 21.1006 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.1283 0.0907 ( 1046 PWs) bands (ev): -6.2122 -6.2122 1.9940 1.9940 2.1328 2.1328 2.3298 2.3298 4.0001 4.0001 4.1307 4.1307 9.0657 9.0657 9.5182 9.5182 9.6065 9.6065 10.8252 10.8252 20.2247 20.2247 20.9335 20.9335 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.1283 0.2268 ( 1048 PWs) bands (ev): -6.0628 -6.0605 2.0140 2.0141 2.2495 2.2805 2.4611 2.4625 3.9426 3.9432 4.1385 4.1989 8.2535 8.2855 9.1774 9.2265 9.3310 9.3833 11.6500 11.6693 19.0120 19.0400 20.8327 20.9546 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.2136 0.0252 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 0.3629 ( 1054 PWs) bands (ev): -5.8613 -5.8552 2.1720 2.2158 2.4332 2.4468 2.6303 2.6367 3.9547 3.9938 4.1925 4.2941 6.9511 6.9742 8.7952 8.8418 8.9720 9.0531 12.8365 12.8637 17.5951 17.5989 20.5614 20.6244 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.4990 ( 1059 PWs) bands (ev): -5.7043 -5.6947 2.3057 2.3715 2.6431 2.6713 2.9376 3.0224 4.0534 4.1599 4.3099 4.3982 5.5719 5.5771 8.5037 8.5630 8.6346 8.6708 14.0101 14.0384 16.5112 16.5115 20.2937 20.3267 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.1283-0.5897 ( 1060 PWs) bands (ev): -5.6610 -5.6500 2.3615 2.3638 2.6776 2.6944 3.2793 3.3903 4.0561 4.1444 4.4339 4.4478 4.9538 5.0138 8.2984 8.3515 8.6444 8.6743 14.5062 14.5397 16.0867 16.0949 20.0982 20.1286 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0099 0.0002 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.1283-0.4536 ( 1055 PWs) bands (ev): -5.7487 -5.7392 2.3138 2.3742 2.5983 2.6348 2.7640 2.7867 3.9854 4.0667 4.2817 4.3841 6.0243 6.0375 8.3663 8.3810 8.9580 9.0132 13.7080 13.7392 16.8042 16.8092 19.9452 19.9927 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.1283-0.3175 ( 1056 PWs) bands (ev): -5.9312 -5.9253 2.1917 2.2496 2.2587 2.3408 2.5295 2.5487 3.9244 4.0063 4.1418 4.2724 7.4100 7.4277 8.6947 8.6980 9.3584 9.4172 12.4723 12.5006 18.0468 18.0678 19.9156 20.0163 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.1283-0.1814 ( 1043 PWs) bands (ev): -6.1253 -6.1230 2.0423 2.0770 2.1299 2.1984 2.3813 2.3933 3.9659 4.0295 4.0748 4.1767 8.4840 8.5057 9.2163 9.2313 9.6515 9.6945 11.3288 11.3496 19.3232 19.4208 20.3134 20.5092 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.2566-0.0907 ( 1059 PWs) bands (ev): -6.0478 -6.0478 2.1457 2.1457 2.1484 2.2258 2.4342 2.4342 4.0235 4.0235 4.0456 4.1871 7.8626 7.8626 9.3504 9.4424 9.4787 9.4787 11.7226 11.7226 18.3588 18.3588 21.2449 21.2450 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.2566 0.0454 ( 1048 PWs) bands (ev): -6.0628 -6.0605 2.0140 2.0141 2.2495 2.2805 2.4611 2.4625 3.9426 3.9432 4.1385 4.1989 8.2535 8.2855 9.1774 9.2265 9.3310 9.3833 11.6500 11.6693 19.0120 19.0400 20.8327 20.9546 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.2136 0.0252 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.2566 0.1814 ( 1054 PWs) bands (ev): -5.9624 -5.9624 1.9249 1.9249 2.4415 2.4415 2.6194 2.6194 3.8487 3.8487 4.2275 4.2275 8.3178 8.3178 8.7672 8.7672 8.8681 8.8681 12.0728 12.0728 19.0786 19.0786 20.9551 20.9552 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0024 0.0024 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.2566 0.3175 ( 1053 PWs) bands (ev): -5.8022 -5.7961 1.9919 2.0116 2.6331 2.6397 2.8046 2.8374 3.8440 3.8949 4.2714 4.3168 7.3659 7.4423 8.3077 8.3693 8.4549 8.5441 12.9582 12.9865 18.3337 18.3342 19.7924 19.8227 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0050 0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.2566 0.4536 ( 1054 PWs) bands (ev): -5.6583 -5.6448 2.1785 2.2621 2.7706 2.8552 2.9671 3.0837 4.0191 4.2114 4.3262 4.4148 6.0448 6.0743 7.9189 8.0538 8.1538 8.1594 14.1574 14.1883 17.3056 17.3082 19.2725 19.2775 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9976 0.9964 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.2566-0.6351 ( 1069 PWs) bands (ev): -5.5954 -5.5770 2.3095 2.3876 2.8310 2.9058 3.2975 3.5446 4.0870 4.2540 4.6068 4.6676 4.8946 5.0624 7.5059 7.6319 8.1955 8.2476 15.3039 15.3189 16.3342 16.3499 18.9723 18.9854 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9508 0.2957 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.2566-0.4990 ( 1058 PWs) bands (ev): -5.6381 -5.6197 2.3873 2.3968 2.7550 2.8222 3.1206 3.2554 3.9383 4.0702 4.3810 4.4166 5.7037 5.8179 7.3156 7.3856 8.5762 8.6497 14.9790 15.0152 16.7089 16.7275 18.5526 18.5614 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.2566-0.3629 ( 1061 PWs) bands (ev): -5.7689 -5.7556 2.3455 2.4091 2.4914 2.5843 2.6942 2.6988 3.8753 3.9968 4.2874 4.3955 6.8286 6.8333 7.6580 7.7019 9.0348 9.1097 13.6921 13.7313 17.9823 18.0339 18.2732 18.3737 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 ( 1056 PWs) bands (ev): -5.9312 -5.9253 2.1917 2.2496 2.2587 2.3408 2.5295 2.5487 3.9244 4.0063 4.1418 4.2724 7.4100 7.4277 8.6947 8.6980 9.3584 9.4172 12.4723 12.5006 18.0468 18.0678 19.9156 20.0163 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.3849-0.1361 ( 1059 PWs) bands (ev): -5.8356 -5.8356 2.2482 2.3211 2.4842 2.4842 2.6004 2.6004 4.0460 4.0460 4.1591 4.2965 6.4560 6.4560 8.9759 9.0643 9.1076 9.1076 12.9599 12.9599 16.9962 16.9962 21.1838 21.1841 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 ( 1054 PWs) bands (ev): -5.8613 -5.8552 2.1720 2.2158 2.4332 2.4468 2.6303 2.6367 3.9547 3.9938 4.1925 4.2941 6.9511 6.9742 8.7952 8.8418 8.9720 9.0531 12.8365 12.8637 17.5951 17.5989 20.5614 20.6244 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.1361 ( 1053 PWs) bands (ev): -5.8022 -5.7961 1.9919 2.0116 2.6331 2.6397 2.8046 2.8374 3.8440 3.8949 4.2714 4.3168 7.3659 7.4423 8.3077 8.3693 8.4549 8.5441 12.9582 12.9865 18.3337 18.3342 19.7924 19.8227 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0050 0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.3849 0.2722 ( 1046 PWs) bands (ev): -5.6873 -5.6873 1.9306 1.9306 2.9030 2.9030 3.0686 3.0686 3.8368 3.8368 4.3530 4.3530 7.3481 7.3481 7.8208 7.8208 7.9109 7.9109 13.3037 13.3037 18.2301 18.2301 19.7095 19.7095 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.3849 0.4082 ( 1054 PWs) bands (ev): -5.5834 -5.5737 2.0088 2.0570 3.0549 3.1372 3.1993 3.3311 3.9612 4.1625 4.4030 4.4343 6.4023 6.5022 7.3416 7.4925 7.5714 7.5909 14.0568 14.0818 17.8752 17.8860 18.9980 19.0310 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.3849-0.6804 ( 1060 PWs) bands (ev): -5.5325 -5.5140 2.1555 2.2550 3.1089 3.2281 3.2970 3.6154 4.1101 4.3683 4.7015 4.7715 5.2958 5.3032 6.9230 7.1134 7.6112 7.6696 15.0547 15.0611 17.3342 17.3476 18.5345 18.5894 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.3849-0.5443 ( 1063 PWs) bands (ev): -5.5542 -5.5323 2.2891 2.3710 2.9644 3.0791 3.4808 3.9082 3.9774 4.2599 4.3187 4.3611 5.3504 5.5541 6.7162 6.8394 8.0478 8.1245 15.8510 15.8901 16.5655 16.6181 18.1541 18.2051 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9997 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.3849-0.4082 ( 1058 PWs) bands (ev): -5.6381 -5.6197 2.3873 2.3968 2.7550 2.8222 3.1206 3.2554 3.9383 4.0702 4.3810 4.4166 5.7037 5.8179 7.3156 7.3856 8.5762 8.6497 14.9790 15.0152 16.7089 16.7275 18.5526 18.5614 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 ( 1055 PWs) bands (ev): -5.7487 -5.7392 2.3138 2.3742 2.5983 2.6348 2.7640 2.7867 3.9854 4.0667 4.2817 4.3841 6.0243 6.0375 8.3663 8.3810 8.9580 9.0132 13.7080 13.7392 16.8042 16.8092 19.9452 19.9927 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.5132-0.1814 ( 1062 PWs) bands (ev): -5.7004 -5.7004 2.3116 2.3405 2.6338 2.6338 3.1656 3.1656 4.0820 4.0820 4.3270 4.3846 5.1970 5.1970 8.7229 8.7608 8.8354 8.8354 13.9208 13.9208 16.1756 16.1756 21.0349 21.0357 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 ( 1059 PWs) bands (ev): -5.7043 -5.6947 2.3057 2.3715 2.6431 2.6713 2.9376 3.0224 4.0534 4.1599 4.3099 4.3981 5.5719 5.5771 8.5037 8.5630 8.6346 8.6708 14.0101 14.0384 16.5112 16.5115 20.2937 20.3267 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.0907 ( 1054 PWs) bands (ev): -5.6583 -5.6448 2.1785 2.2621 2.7706 2.8552 2.9671 3.0837 4.0191 4.2114 4.3262 4.4148 6.0448 6.0743 7.9189 8.0538 8.1538 8.1594 14.1574 14.1883 17.3056 17.3082 19.2725 19.2775 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9976 0.9964 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.5132 0.2268 ( 1054 PWs) bands (ev): -5.5834 -5.5737 2.0088 2.0570 3.0549 3.1372 3.1993 3.3311 3.9612 4.1625 4.4030 4.4343 6.4023 6.5022 7.3416 7.4925 7.5714 7.5909 14.0568 14.0818 17.8752 17.8860 18.9980 19.0310 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.5132 0.3629 ( 1054 PWs) bands (ev): -5.5163 -5.5163 1.9645 1.9645 3.3473 3.3473 3.4538 3.4538 4.0827 4.0827 4.4950 4.4950 6.3736 6.3736 7.1062 7.1062 7.1494 7.1494 14.0996 14.0996 17.8296 17.8296 19.0061 19.0061 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 k = 0.0000 0.5132-0.7258 ( 1063 PWs) bands (ev): -5.5007 -5.4895 2.0125 2.0707 3.3249 3.3703 3.4188 3.6313 4.0814 4.3854 4.5696 4.5930 5.8193 5.9288 6.8429 7.0331 7.1610 7.1929 14.4891 14.5071 17.7263 17.7286 18.7913 18.8345 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.5132-0.5897 ( 1060 PWs) bands (ev): -5.5325 -5.5140 2.1555 2.2550 3.1089 3.2281 3.2970 3.6154 4.1101 4.3683 4.7015 4.7715 5.2958 5.3032 6.9230 7.1134 7.6112 7.6696 15.0547 15.0611 17.3342 17.3476 18.5345 18.5894 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.5132-0.4536 ( 1069 PWs) bands (ev): -5.5954 -5.5770 2.3095 2.3876 2.8310 2.9058 3.2975 3.5446 4.0870 4.2540 4.6068 4.6676 4.8946 5.0624 7.5059 7.6319 8.1955 8.2476 15.3040 15.3189 16.3342 16.3499 18.9723 18.9854 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9508 0.2957 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.5132-0.3175 ( 1060 PWs) bands (ev): -5.6610 -5.6500 2.3616 2.3638 2.6776 2.6944 3.2793 3.3903 4.0561 4.1444 4.4339 4.4478 4.9538 5.0138 8.2984 8.3515 8.6444 8.6743 14.5062 14.5397 16.0867 16.0949 20.0982 20.1286 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0099 0.0002 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1111 0.1925-0.1361 ( 1048 PWs) bands (ev): -6.0628 -6.0605 2.0140 2.0141 2.2495 2.2805 2.4611 2.4625 3.9426 3.9432 4.1385 4.1989 8.2535 8.2855 9.1774 9.2265 9.3310 9.3833 11.6500 11.6693 19.0120 19.0400 20.8327 20.9546 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.2136 0.0252 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1111 0.1925-0.0000 ( 1043 PWs) bands (ev): -6.1253 -6.1230 2.0423 2.0770 2.1299 2.1984 2.3813 2.3933 3.9659 4.0295 4.0748 4.1767 8.4840 8.5057 9.2163 9.2313 9.6515 9.6945 11.3288 11.3496 19.3232 19.4208 20.3134 20.5092 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1111 0.1925 0.2722 ( 1058 PWs) bands (ev): -5.9079 -5.9015 2.0699 2.0798 2.4068 2.4422 2.6078 2.6455 3.8707 3.9384 4.1951 4.2847 7.6650 7.7172 8.4205 8.4396 9.1150 9.1978 12.5433 12.5765 18.5808 18.6420 19.4318 19.5720 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1111 0.1925 0.4082 ( 1058 PWs) bands (ev): -5.7367 -5.7242 2.2522 2.3368 2.5520 2.6084 2.8276 2.8848 3.9082 4.0509 4.2934 4.3939 6.5169 6.5484 7.8749 7.9339 8.7396 8.8467 13.7718 13.8109 17.5329 17.5372 19.0534 19.0952 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 ( 1065 PWs) bands (ev): -5.6285 -5.6118 2.3486 2.4354 2.7034 2.7709 3.2209 3.3859 4.0046 4.1932 4.4491 4.5233 5.2351 5.3331 7.6996 7.8156 8.3611 8.4874 14.9499 14.9846 16.4159 16.4249 19.1896 19.2184 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1111 0.3208-0.1814 ( 1054 PWs) bands (ev): -5.8613 -5.8552 2.1720 2.2158 2.4332 2.4468 2.6303 2.6367 3.9547 3.9938 4.1925 4.2941 6.9511 6.9742 8.7952 8.8418 8.9720 9.0531 12.8365 12.8637 17.5951 17.5989 20.5614 20.6244 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1111 0.3208-0.0454 ( 1056 PWs) bands (ev): -5.9312 -5.9253 2.1917 2.2496 2.2587 2.3408 2.5295 2.5487 3.9244 4.0063 4.1418 4.2724 7.4100 7.4277 8.6947 8.6980 9.3584 9.4172 12.4723 12.5006 18.0468 18.0678 19.9156 20.0163 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1111 0.3208 0.0907 ( 1058 PWs) bands (ev): -5.9079 -5.9015 2.0699 2.0798 2.4068 2.4422 2.6078 2.6455 3.8707 3.9384 4.1951 4.2847 7.6650 7.7172 8.4205 8.4396 9.1150 9.1978 12.5433 12.5765 18.5808 18.6420 19.4318 19.5720 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1111 0.3208 0.2268 ( 1053 PWs) bands (ev): -5.8022 -5.7961 1.9919 2.0116 2.6331 2.6397 2.8046 2.8374 3.8440 3.8949 4.2714 4.3168 7.3659 7.4423 8.3077 8.3693 8.4549 8.5441 12.9582 12.9865 18.3337 18.3342 19.7924 19.8227 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0050 0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1111 0.3208 0.3629 ( 1056 PWs) bands (ev): -5.6701 -5.6586 2.0766 2.1346 2.7693 2.8130 3.0470 3.1281 3.8749 4.0657 4.3292 4.4032 6.7533 6.8316 7.4884 7.5486 8.1513 8.3081 13.8302 13.8679 18.0948 18.1173 18.8218 18.8435 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9980 0.0049 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1111 0.3208-0.7258 ( 1059 PWs) bands (ev): -5.5742 -5.5556 2.2232 2.3601 2.8258 2.9572 3.3284 3.4751 3.9836 4.2932 4.5036 4.5573 5.6843 5.7906 7.0295 7.1758 7.8394 8.0273 14.9638 14.9887 17.3725 17.3828 18.5673 18.6059 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1111 0.3208-0.5897 ( 1070 PWs) bands (ev): -5.5542 -5.5323 2.3119 2.4567 2.8427 2.9870 3.5555 3.8113 3.8740 4.1154 4.6225 4.7400 5.1590 5.3608 6.8241 6.9676 7.9028 8.0694 15.8344 15.8637 16.6248 16.6780 18.3921 18.4341 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1111 0.3208-0.4536 ( 1058 PWs) bands (ev): -5.6168 -5.5974 2.3433 2.5168 2.6323 2.7749 3.2432 3.3593 3.8762 4.1322 4.3951 4.4411 5.9946 6.1260 6.9488 7.0123 8.3264 8.4633 15.0218 15.0538 17.3271 17.3673 18.0665 18.1168 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0013 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1111 0.3208-0.3175 ( 1058 PWs) bands (ev): -5.7367 -5.7242 2.2522 2.3368 2.5520 2.6084 2.8276 2.8848 3.9082 4.0509 4.2934 4.3939 6.5169 6.5484 7.8749 7.9339 8.7396 8.8467 13.7718 13.8109 17.5329 17.5372 19.0534 19.0952 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 ( 1059 PWs) bands (ev): -5.7043 -5.6947 2.3057 2.3715 2.6431 2.6713 2.9376 3.0224 4.0534 4.1599 4.3099 4.3981 5.5719 5.5771 8.5037 8.5630 8.6346 8.6708 14.0101 14.0384 16.5112 16.5115 20.2937 20.3267 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1111 0.4491-0.0907 ( 1055 PWs) bands (ev): -5.7487 -5.7392 2.3138 2.3742 2.5983 2.6348 2.7640 2.7867 3.9854 4.0667 4.2817 4.3841 6.0243 6.0375 8.3663 8.3810 8.9580 9.0132 13.7080 13.7392 16.8042 16.8092 19.9452 19.9927 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1111 0.4491 0.0454 ( 1058 PWs) bands (ev): -5.7367 -5.7242 2.2522 2.3368 2.5520 2.6084 2.8276 2.8848 3.9082 4.0509 4.2934 4.3939 6.5169 6.5484 7.8749 7.9339 8.7396 8.8467 13.7718 13.8109 17.5329 17.5372 19.0534 19.0952 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 ( 1056 PWs) bands (ev): -5.6701 -5.6586 2.0766 2.1346 2.7693 2.8130 3.0470 3.1281 3.8749 4.0657 4.3292 4.4032 6.7533 6.8316 7.4884 7.5486 8.1513 8.3081 13.8302 13.8679 18.0948 18.1173 18.8218 18.8435 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9980 0.0049 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1111 0.4491 0.3175 ( 1054 PWs) bands (ev): -5.5834 -5.5737 2.0088 2.0570 3.0549 3.1372 3.1993 3.3311 3.9612 4.1625 4.4030 4.4343 6.4023 6.5022 7.3416 7.4925 7.5714 7.5909 14.0568 14.0818 17.8752 17.8860 18.9980 19.0310 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1111 0.4491-0.7711 ( 1055 PWs) bands (ev): -5.5225 -5.5077 2.0703 2.1591 3.1214 3.2341 3.4554 3.5499 4.0394 4.3955 4.5380 4.5685 5.9257 6.0130 6.7584 6.8358 7.3472 7.5423 14.6560 14.6817 17.7477 17.7588 18.7512 18.7981 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1111 0.4491-0.6351 ( 1061 PWs) bands (ev): -5.5126 -5.4917 2.1928 2.3338 3.0839 3.2466 3.4595 3.6803 4.0071 4.3125 4.8872 5.0873 5.2329 5.3300 6.4556 6.6340 7.4643 7.6563 15.4014 15.4109 17.4997 17.5070 18.4609 18.5360 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1111 0.4491-0.4990 ( 1070 PWs) bands (ev): -5.5542 -5.5323 2.3119 2.4567 2.8427 2.9870 3.5555 3.8113 3.8740 4.1154 4.6225 4.7400 5.1590 5.3608 6.8241 6.9676 7.9028 8.0694 15.8344 15.8637 16.6248 16.6780 18.3921 18.4341 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1111 0.4491-0.3629 ( 1065 PWs) bands (ev): -5.6285 -5.6118 2.3486 2.4354 2.7034 2.7710 3.2209 3.3859 4.0046 4.1932 4.4491 4.5233 5.2351 5.3331 7.6996 7.8156 8.3611 8.4874 14.9499 14.9846 16.4159 16.4249 19.1896 19.2184 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1111-0.5774 0.1361 ( 1060 PWs) bands (ev): -5.6610 -5.6500 2.3616 2.3638 2.6776 2.6944 3.2793 3.3903 4.0561 4.1444 4.4339 4.4478 4.9538 5.0138 8.2984 8.3515 8.6444 8.6743 14.5062 14.5397 16.0867 16.0949 20.0982 20.1286 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0099 0.0002 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1111-0.5774 0.4082 ( 1065 PWs) bands (ev): -5.6285 -5.6118 2.3486 2.4354 2.7034 2.7710 3.2209 3.3859 4.0046 4.1932 4.4491 4.5233 5.2351 5.3331 7.6996 7.8156 8.3611 8.4874 14.9499 14.9846 16.4159 16.4249 19.1896 19.2184 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1111-0.5774 0.5443 ( 1059 PWs) bands (ev): -5.5742 -5.5556 2.2232 2.3601 2.8258 2.9572 3.3284 3.4751 3.9836 4.2932 4.5036 4.5573 5.6843 5.7906 7.0295 7.1758 7.8394 8.0273 14.9638 14.9887 17.3725 17.3828 18.5673 18.6059 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1111-0.5774 0.6804 ( 1055 PWs) bands (ev): -5.5225 -5.5077 2.0703 2.1591 3.1214 3.2341 3.4554 3.5499 4.0394 4.3955 4.5380 4.5685 5.9257 6.0130 6.7584 6.8358 7.3472 7.5423 14.6560 14.6817 17.7477 17.7588 18.7512 18.7981 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1111-0.5774-0.4082 ( 1063 PWs) bands (ev): -5.5007 -5.4895 2.0125 2.0707 3.3249 3.3703 3.4188 3.6313 4.0814 4.3854 4.5696 4.5930 5.8193 5.9288 6.8429 7.0331 7.1610 7.1929 14.4891 14.5071 17.7263 17.7286 18.7913 18.8345 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2222 0.3849-0.2722 ( 1054 PWs) bands (ev): -5.6583 -5.6448 2.1785 2.2621 2.7706 2.8552 2.9671 3.0837 4.0191 4.2114 4.3262 4.4148 6.0448 6.0743 7.9189 8.0538 8.1538 8.1594 14.1574 14.1883 17.3056 17.3082 19.2725 19.2775 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9976 0.9964 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2222 0.3849-0.1361 ( 1058 PWs) bands (ev): -5.7367 -5.7242 2.2522 2.3368 2.5520 2.6084 2.8276 2.8848 3.9082 4.0509 4.2934 4.3939 6.5169 6.5484 7.8749 7.9339 8.7396 8.8467 13.7718 13.8109 17.5329 17.5372 19.0534 19.0952 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 ( 1061 PWs) bands (ev): -5.7689 -5.7556 2.3455 2.4091 2.4914 2.5843 2.6942 2.6988 3.8753 3.9968 4.2874 4.3955 6.8286 6.8333 7.6580 7.7019 9.0348 9.1097 13.6921 13.7313 17.9823 18.0339 18.2732 18.3737 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 ( 1059 PWs) bands (ev): -5.5742 -5.5556 2.2232 2.3601 2.8258 2.9572 3.3284 3.4751 3.9836 4.2932 4.5036 4.5573 5.6843 5.7906 7.0295 7.1758 7.8394 8.0273 14.9638 14.9887 17.3725 17.3828 18.5673 18.6059 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2222 0.3849-0.6804 ( 1056 PWs) bands (ev): -5.5218 -5.4988 2.2762 2.4848 2.9134 3.1310 3.5667 3.6187 3.9076 4.2232 4.8253 5.0081 5.4758 5.6747 6.2392 6.3313 7.5676 7.7825 15.7486 15.7675 17.5272 17.5332 18.3036 18.4021 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2222-0.6415 0.0907 ( 1069 PWs) bands (ev): -5.5954 -5.5770 2.3095 2.3876 2.8310 2.9058 3.2975 3.5446 4.0870 4.2540 4.6068 4.6676 4.8946 5.0624 7.5059 7.6319 8.1955 8.2476 15.3040 15.3189 16.3342 16.3499 18.9723 18.9854 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9508 0.2957 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2222-0.6415 0.2268 ( 1065 PWs) bands (ev): -5.6285 -5.6118 2.3486 2.4354 2.7034 2.7710 3.2209 3.3859 4.0046 4.1932 4.4491 4.5233 5.2351 5.3331 7.6996 7.8156 8.3611 8.4874 14.9499 14.9846 16.4159 16.4249 19.1896 19.2184 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2222-0.6415 0.3629 ( 1058 PWs) bands (ev): -5.6381 -5.6197 2.3873 2.3968 2.7550 2.8222 3.1206 3.2554 3.9383 4.0702 4.3810 4.4166 5.7037 5.8179 7.3156 7.3856 8.5762 8.6497 14.9790 15.0152 16.7089 16.7275 18.5526 18.5614 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.4990 ( 1058 PWs) bands (ev): -5.6168 -5.5974 2.3433 2.5168 2.6323 2.7749 3.2432 3.3593 3.8762 4.1322 4.3951 4.4411 5.9946 6.1260 6.9488 7.0123 8.3264 8.4633 15.0218 15.0538 17.3271 17.3673 18.0665 18.1168 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0013 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2222-0.6415 0.6351 ( 1059 PWs) bands (ev): -5.5742 -5.5556 2.2232 2.3601 2.8258 2.9572 3.3284 3.4751 3.9836 4.2932 4.5036 4.5573 5.6843 5.7906 7.0295 7.1758 7.8394 8.0273 14.9638 14.9887 17.3725 17.3828 18.5673 18.6059 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2222-0.6415-0.4536 ( 1060 PWs) bands (ev): -5.5325 -5.5140 2.1555 2.2550 3.1089 3.2281 3.2970 3.6154 4.1101 4.3683 4.7015 4.7715 5.2958 5.3032 6.9230 7.1134 7.6112 7.6696 15.0547 15.0611 17.3342 17.3476 18.5345 18.5894 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2222-0.6415-0.3175 ( 1061 PWs) bands (ev): -5.5126 -5.4917 2.1928 2.3338 3.0839 3.2466 3.4595 3.6803 4.0071 4.3125 4.8872 5.0873 5.2329 5.3300 6.4556 6.6340 7.4643 7.6563 15.4014 15.4109 17.4997 17.5070 18.4609 18.5360 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2222-0.6415-0.1814 ( 1056 PWs) bands (ev): -5.5218 -5.4988 2.2762 2.4848 2.9134 3.1310 3.5667 3.6187 3.9076 4.2232 4.8253 5.0081 5.4758 5.6747 6.2392 6.3313 7.5676 7.7825 15.7486 15.7675 17.5272 17.5332 18.3036 18.4021 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2222-0.6415-0.0454 ( 1070 PWs) bands (ev): -5.5542 -5.5323 2.3119 2.4567 2.8427 2.9870 3.5555 3.8113 3.8740 4.1154 4.6225 4.7400 5.1590 5.3608 6.8241 6.9676 7.9028 8.0694 15.8344 15.8637 16.6248 16.6780 18.3921 18.4341 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3333-0.5774 0.0000 ( 1063 PWs) bands (ev): -5.5542 -5.5323 2.2891 2.3710 2.9644 3.0791 3.4808 3.9082 3.9774 4.2599 4.3187 4.3611 5.3504 5.5541 6.7162 6.8394 8.0478 8.1245 15.8510 15.8901 16.5655 16.6181 18.1541 18.2051 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9997 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3333-0.5774 0.1361 ( 1070 PWs) bands (ev): -5.5542 -5.5323 2.3119 2.4567 2.8427 2.9870 3.5555 3.8113 3.8740 4.1154 4.6225 4.7400 5.1590 5.3608 6.8241 6.9676 7.9028 8.0694 15.8344 15.8637 16.6248 16.6780 18.3921 18.4341 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 the Fermi energy is 8.2358 ev ! total energy = -104.50464824 Ry Harris-Foulkes estimate = -104.50464825 Ry estimated scf accuracy < 7.2E-09 Ry The total energy is the sum of the following terms: one-electron contribution = -18.10956931 Ry hartree contribution = 22.85202529 Ry xc contribution = -27.76205520 Ry ewald contribution = -81.48499508 Ry smearing contrib. (-TS) = -0.00005395 Ry convergence has been achieved in 10 iterations Writing output data file AgN.save init_run : 5.78s CPU 16.06s WALL ( 1 calls) electrons : 37.55s CPU 39.98s WALL ( 1 calls) Called by init_run: wfcinit : 1.22s CPU 2.34s WALL ( 1 calls) potinit : 0.31s CPU 1.45s WALL ( 1 calls) Called by electrons: c_bands : 31.60s CPU 32.06s WALL ( 10 calls) sum_band : 4.92s CPU 5.19s WALL ( 10 calls) v_of_rho : 0.18s CPU 0.80s WALL ( 11 calls) v_h : 0.03s CPU 0.03s WALL ( 11 calls) v_xc : 0.15s CPU 0.48s WALL ( 11 calls) newd : 0.72s CPU 0.89s WALL ( 11 calls) mix_rho : 0.26s CPU 1.10s WALL ( 10 calls) Called by c_bands: init_us_2 : 0.03s CPU 0.13s WALL ( 1785 calls) cegterg : 30.44s CPU 30.49s WALL ( 850 calls) Called by sum_band: sum_band:bec : 0.14s CPU 0.48s WALL ( 850 calls) addusdens : 0.18s CPU 0.18s WALL ( 10 calls) Called by *egterg: h_psi : 18.93s CPU 20.27s WALL ( 2904 calls) s_psi : 0.93s CPU 1.24s WALL ( 2904 calls) g_psi : 0.01s CPU 0.02s WALL ( 1969 calls) cdiaghg : 5.72s CPU 5.63s WALL ( 2819 calls) cegterg:over : 2.14s CPU 1.68s WALL ( 1969 calls) cegterg:upda : 0.08s CPU 0.16s WALL ( 1969 calls) cegterg:last : 0.00s CPU 0.09s WALL ( 850 calls) Called by h_psi: h_psi:vloc : 16.43s CPU 17.32s WALL ( 2904 calls) h_psi:vnl : 2.49s CPU 2.93s WALL ( 2904 calls) add_vuspsi : 0.27s CPU 0.81s WALL ( 2904 calls) General routines calbec : 3.15s CPU 2.57s WALL ( 3754 calls) fft : 0.72s CPU 1.20s WALL ( 325 calls) ffts : 0.04s CPU 0.11s WALL ( 84 calls) fftw : 19.18s CPU 19.82s WALL ( 240304 calls) interpolate : 0.17s CPU 0.24s WALL ( 84 calls) Parallel routines fft_scatter : 14.00s CPU 14.28s WALL ( 240713 calls) PWSCF : 0m50.17s CPU 1m23.72s WALL This run was terminated on: 12:54:12 26Aug2015 =------------------------------------------------------------------------------= JOB DONE. =------------------------------------------------------------------------------=