Program PWSCF v.5.1.1 starts on 27Aug2015 at 1:41:15 This program is part of the open-source Quantum ESPRESSO suite for quantum simulation of materials; please cite "P. Giannozzi et al., J. Phys.:Condens. Matter 21 395502 (2009); URL http://www.quantum-espresso.org", in publications or presentations arising from this work. More details at http://www.quantum-espresso.org/quote Parallel version (MPI), running on 48 processors R & G space division: proc/nbgrp/npool/nimage = 48 Waiting for input... Reading input from standard input Current dimensions of program PWSCF are: Max number of different atomic species (ntypx) = 10 Max number of k-points (npk) = 40000 Max angular momentum in pseudopotentials (lmaxx) = 3 file Ir.rel-pbe-n-rrkjus_psl.1.0.0.UPF: wavefunction(s) 5D 5D renormalized Subspace diagonalization in iterative solution of the eigenvalue problem: a serial algorithm will be used Parallelization info -------------------- sticks: dense smooth PW G-vecs: dense smooth PW Min 17 9 3 338 132 24 Max 18 10 4 343 147 27 Sum 847 463 151 16361 6615 1243 bravais-lattice index = 14 lattice parameter (alat) = 6.2001 a.u. unit-cell volume = 168.5351 (a.u.)^3 number of atoms/cell = 2 number of atomic types = 2 number of electrons = 14.00 number of Kohn-Sham states= 22 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)= 6.200145 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 Ir read from file: /home/autes/Pseudo/Ir.rel-pbe-n-rrkjus_psl.1.0.0.UPF MD5 check sum: 6b565eb6e2516fc30fbc5a2cc5b4266f Pseudo is Ultrasoft + core correction, Zval = 9.0 Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9656 Using radial grid of 1277 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 Ir 9.00 192.21700 Ir( 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: 16361 G-vectors FFT dimensions: ( 36, 36, 36) Smooth grid: 6615 G-vectors FFT dimensions: ( 27, 27, 27) Largest allocated arrays est. size (Mb) dimensions Kohn-Sham Wavefunctions 0.01 Mb ( 40, 22) NL pseudopotentials 0.01 Mb ( 20, 48) Each V/rho on FFT grid 0.02 Mb ( 1296) Each G-vector array 0.00 Mb ( 339) G-vector shells 0.00 Mb ( 142) Largest temporary arrays est. size (Mb) dimensions Auxiliary wavefunctions 0.05 Mb ( 40, 88) Each subspace H/S matrix 0.12 Mb ( 88, 88) Each matrix 0.03 Mb ( 48, 2, 22) Arrays for rho mixing 0.16 Mb ( 1296, 8) Initial potential from superposition of free atoms starting charge 13.99984, renormalised to 14.00000 Starting wfc are 26 randomized atomic wfcs total cpu time spent up to now is 53.4 secs per-process dynamical memory: 24.8 Mb Self-consistent Calculation iteration # 1 ecut= 44.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 1.00E-02, avg # of iterations = 3.2 total cpu time spent up to now is 61.1 secs total energy = -74.67082105 Ry Harris-Foulkes estimate = -74.78603771 Ry estimated scf accuracy < 0.27537706 Ry iteration # 2 ecut= 44.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 1.97E-03, avg # of iterations = 1.2 total cpu time spent up to now is 64.1 secs total energy = -74.72658901 Ry Harris-Foulkes estimate = -74.73505891 Ry estimated scf accuracy < 0.02866079 Ry iteration # 3 ecut= 44.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 2.05E-04, avg # of iterations = 2.4 total cpu time spent up to now is 67.1 secs total energy = -74.72915729 Ry Harris-Foulkes estimate = -74.73050070 Ry estimated scf accuracy < 0.00599546 Ry iteration # 4 ecut= 44.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 4.28E-05, avg # of iterations = 4.7 total cpu time spent up to now is 71.1 secs total energy = -74.72982871 Ry Harris-Foulkes estimate = -74.72995640 Ry estimated scf accuracy < 0.00070745 Ry iteration # 5 ecut= 44.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 5.05E-06, avg # of iterations = 6.8 total cpu time spent up to now is 76.5 secs total energy = -74.72994372 Ry Harris-Foulkes estimate = -74.72996982 Ry estimated scf accuracy < 0.00011833 Ry iteration # 6 ecut= 44.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 8.45E-07, avg # of iterations = 3.2 total cpu time spent up to now is 80.0 secs total energy = -74.72996512 Ry Harris-Foulkes estimate = -74.72997142 Ry estimated scf accuracy < 0.00001882 Ry iteration # 7 ecut= 44.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 1.34E-07, avg # of iterations = 2.0 total cpu time spent up to now is 82.8 secs total energy = -74.72996728 Ry Harris-Foulkes estimate = -74.72996767 Ry estimated scf accuracy < 0.00000135 Ry iteration # 8 ecut= 44.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 9.64E-09, avg # of iterations = 2.5 total cpu time spent up to now is 86.0 secs total energy = -74.72996763 Ry Harris-Foulkes estimate = -74.72996752 Ry estimated scf accuracy < 0.00000006 Ry iteration # 9 ecut= 44.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 4.33E-10, avg # of iterations = 3.4 total cpu time spent up to now is 90.2 secs total energy = -74.72996773 Ry Harris-Foulkes estimate = -74.72996769 Ry estimated scf accuracy < 0.00000006 Ry iteration # 10 ecut= 44.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 3.97E-10, avg # of iterations = 2.0 total cpu time spent up to now is 93.2 secs End of self-consistent calculation k = 0.0000 0.0000 0.0000 ( 869 PWs) bands (ev): -3.9956 -3.9956 5.8255 5.8255 5.8255 5.8255 6.1041 6.1041 11.0658 11.0658 11.0658 11.0658 13.4068 13.4068 17.3212 17.3212 17.3212 17.3212 17.7030 17.7030 20.9718 20.9718 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 ( 854 PWs) bands (ev): -3.8646 -3.8646 5.7345 5.7345 5.8801 5.9493 6.1578 6.1578 10.9052 10.9770 10.9770 11.1459 13.9579 13.9579 16.9549 16.9549 17.1247 17.3996 17.5861 17.5861 20.9722 20.9722 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9982 0.9982 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.0000 0.2722 ( 839 PWs) bands (ev): -3.5352 -3.5352 5.5878 5.5878 6.0606 6.1787 6.3805 6.3805 10.8363 10.8594 10.8594 11.2406 14.7671 14.7671 16.3616 16.3616 16.7240 17.1651 17.2061 17.2061 20.9721 20.9721 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 ( 842 PWs) bands (ev): -3.1721 -3.1721 5.7372 5.7372 6.2460 6.3583 6.6146 6.6146 10.9311 10.9311 11.1008 11.5292 13.5769 13.5769 16.0313 16.4566 16.4566 16.4762 17.4591 17.4591 20.9713 20.9713 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.5443 ( 835 PWs) bands (ev): -2.9474 -2.9474 6.1182 6.1182 6.3623 6.4075 6.7389 6.7389 11.0279 11.0279 11.6316 11.8473 12.4244 12.4244 15.4286 15.6475 15.7351 15.7351 18.1786 18.1786 20.9737 20.9737 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.1283-0.0454 ( 854 PWs) bands (ev): -3.8646 -3.8646 5.7345 5.7345 5.8801 5.9493 6.1578 6.1578 10.9052 10.9770 10.9770 11.1459 13.9579 13.9579 16.9549 16.9549 17.1247 17.3996 17.5861 17.5861 20.9722 20.9722 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9982 0.9982 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.1283 0.0907 ( 849 PWs) bands (ev): -3.8208 -3.8208 5.6211 5.6211 5.9970 5.9970 6.2228 6.2228 10.7514 10.7514 11.1910 11.1910 14.1597 14.1597 16.9186 16.9186 17.1735 17.1735 17.4861 17.4861 20.9723 20.9723 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0002 0.0002 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.1283 0.2268 ( 846 PWs) bands (ev): -3.5660 -3.5483 5.4311 5.4609 6.1546 6.2426 6.4280 6.4588 10.4912 10.5553 11.2038 11.3419 15.0309 15.0767 16.1134 16.3638 16.7033 16.8393 17.1316 17.4492 20.9720 20.9721 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.3629 ( 839 PWs) bands (ev): -3.2292 -3.1812 5.5150 5.5373 6.3208 6.4558 6.6721 6.7066 10.5287 10.6091 11.3273 11.5480 13.9794 14.0704 15.9386 16.1453 16.3902 16.6817 17.5413 17.5501 20.9719 20.9722 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9914 0.1258 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.1283 0.4990 ( 828 PWs) bands (ev): -2.9759 -2.8987 5.9319 5.9376 6.4233 6.5352 6.8143 6.8385 10.7761 10.9587 11.5806 11.7119 12.5100 12.5939 15.3571 15.4368 15.7403 16.1373 18.5315 18.6043 20.9738 20.9743 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 ( 827 PWs) bands (ev): -2.9094 -2.8204 6.2327 6.2489 6.4008 6.4598 6.8200 6.8290 10.7098 11.0131 11.6965 11.7618 12.0397 12.4094 15.0769 15.2683 15.6385 15.7114 18.7651 18.8477 20.9748 20.9753 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 ( 829 PWs) bands (ev): -3.0500 -2.9733 5.8997 5.9223 6.3326 6.4133 6.7095 6.7489 10.7251 10.8475 11.5341 11.6721 12.8706 12.9938 15.3654 15.4464 16.2686 16.5048 18.2786 18.3770 20.9731 20.9737 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.1283-0.3175 ( 836 PWs) bands (ev): -3.3497 -3.3024 5.5614 5.5845 6.1866 6.3316 6.5026 6.5802 10.5143 10.7368 11.1646 11.4671 14.4487 14.5600 15.8265 15.8903 16.8912 17.1967 17.2681 17.2705 20.9722 20.9724 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 ( 835 PWs) bands (ev): -3.6758 -3.6583 5.5658 5.6135 5.9984 6.1154 6.2769 6.3400 10.6456 10.8349 11.0086 11.2629 14.6790 14.7230 16.1811 16.6198 16.9208 16.9451 17.5060 17.5588 20.9726 20.9726 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.2566-0.0907 ( 839 PWs) bands (ev): -3.5352 -3.5352 5.5878 5.5878 6.0606 6.1787 6.3805 6.3805 10.8363 10.8594 10.8594 11.2406 14.7671 14.7671 16.3616 16.3616 16.7240 17.1651 17.2061 17.2061 20.9721 20.9721 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 ( 846 PWs) bands (ev): -3.5660 -3.5483 5.4311 5.4609 6.1546 6.2426 6.4280 6.4588 10.4912 10.5553 11.2038 11.3419 15.0309 15.0767 16.1134 16.3638 16.7033 16.8393 17.1316 17.4492 20.9720 20.9721 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.1814 ( 833 PWs) bands (ev): -3.3811 -3.3811 5.1827 5.1827 6.4878 6.4878 6.7296 6.7296 10.1293 10.1293 11.4668 11.4668 15.8218 15.8218 16.0039 16.0039 16.4076 16.4076 16.6566 16.6566 20.9723 20.9723 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.3175 ( 833 PWs) bands (ev): -3.1201 -3.0712 5.1528 5.1542 6.7220 6.8082 7.0349 7.0505 10.0193 10.0659 11.5972 11.6677 14.2863 14.5209 15.4799 15.5881 15.9765 16.4659 17.5919 17.7411 20.9722 20.9724 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.4536 ( 823 PWs) bands (ev): -2.8968 -2.7877 5.4666 5.4970 6.8376 6.9554 7.2220 7.2230 10.3175 10.4623 11.6740 11.6903 12.6641 12.7121 14.9331 14.9432 15.5044 16.0364 19.2371 19.3578 20.9740 20.9745 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 ( 831 PWs) bands (ev): -2.8075 -2.6576 5.9120 5.9769 6.8234 6.9667 7.1903 7.2285 10.0522 10.5976 11.2401 11.6974 12.2490 12.3921 14.5561 14.9643 15.3793 15.4460 20.1354 20.2311 20.9787 20.9801 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 ( 838 PWs) bands (ev): -2.8795 -2.7306 6.2096 6.2317 6.3754 6.5221 6.9748 7.0488 10.3588 10.5988 11.2850 11.3546 12.5297 13.0226 14.3479 14.7699 15.8372 16.1963 19.8145 19.9565 20.9763 20.9778 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 ( 827 PWs) bands (ev): -3.0884 -2.9817 5.8026 5.8312 6.3243 6.3806 6.7604 6.7704 10.3970 10.6444 11.5804 11.6284 13.2973 13.3923 14.9759 15.2047 16.5914 16.9129 18.4457 18.5837 20.9733 20.9739 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 ( 836 PWs) bands (ev): -3.3497 -3.3024 5.5614 5.5845 6.1866 6.3316 6.5026 6.5802 10.5143 10.7368 11.1646 11.4671 14.4487 14.5600 15.8265 15.8903 16.8912 17.1967 17.2681 17.2705 20.9722 20.9724 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 ( 842 PWs) bands (ev): -3.1721 -3.1721 5.7373 5.7373 6.2460 6.3583 6.6146 6.6146 10.9311 10.9311 11.1008 11.5292 13.5769 13.5769 16.0313 16.4566 16.4566 16.4762 17.4591 17.4591 20.9713 20.9713 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.3849-0.0000 ( 839 PWs) bands (ev): -3.2292 -3.1812 5.5150 5.5373 6.3208 6.4558 6.6721 6.7066 10.5287 10.6091 11.3273 11.5480 13.9794 14.0705 15.9386 16.1453 16.3902 16.6817 17.5413 17.5501 20.9719 20.9722 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9914 0.1258 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.3849 0.1361 ( 833 PWs) bands (ev): -3.1201 -3.0712 5.1528 5.1542 6.7220 6.8082 7.0349 7.0505 10.0193 10.0659 11.5972 11.6677 14.2863 14.5209 15.4799 15.5881 15.9765 16.4659 17.5919 17.7411 20.9722 20.9724 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.3849 0.2722 ( 829 PWs) bands (ev): -2.8993 -2.8993 4.9466 4.9466 7.2218 7.2218 7.4876 7.4876 9.7274 9.7274 11.8017 11.8017 14.2273 14.2273 14.9644 14.9644 15.1532 15.1532 18.5262 18.5262 20.9726 20.9726 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.4082 ( 833 PWs) bands (ev): -2.7516 -2.6721 5.0594 5.0870 7.4661 7.5040 7.7647 7.7685 9.9386 9.9396 11.7979 11.8792 12.7368 13.0081 14.1885 14.2604 14.7527 15.1669 19.9760 20.0804 20.9739 20.9745 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 ( 825 PWs) bands (ev): -2.6930 -2.5412 5.4326 5.5023 7.5252 7.5449 7.7863 7.8485 9.6366 9.9571 11.3114 11.7933 12.1904 12.3887 13.9818 14.3458 14.8676 14.9700 20.9635 20.9642 21.4540 21.5310 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9898 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.3849-0.5443 ( 816 PWs) bands (ev): -2.7421 -2.5623 5.8602 5.9452 7.1164 7.2820 7.4568 7.4886 9.4291 10.0297 10.9297 11.4706 12.8881 12.9400 13.6189 14.5743 15.1066 15.5462 20.9613 20.9625 21.5899 21.6982 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 = 0.0000 0.3849-0.4082 ( 838 PWs) bands (ev): -2.8795 -2.7306 6.2096 6.2317 6.3754 6.5221 6.9748 7.0488 10.3588 10.5988 11.2850 11.3546 12.5297 13.0226 14.3479 14.7699 15.8372 16.1963 19.8145 19.9565 20.9763 20.9778 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 ( 829 PWs) bands (ev): -3.0500 -2.9733 5.8997 5.9223 6.3326 6.4133 6.7095 6.7489 10.7251 10.8475 11.5341 11.6721 12.8706 12.9938 15.3654 15.4464 16.2686 16.5048 18.2786 18.3770 20.9731 20.9737 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.5132-0.1814 ( 835 PWs) bands (ev): -2.9474 -2.9474 6.1182 6.1182 6.3623 6.4075 6.7389 6.7389 11.0279 11.0279 11.6316 11.8473 12.4244 12.4244 15.4286 15.6475 15.7351 15.7351 18.1786 18.1786 20.9737 20.9737 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.5132-0.0454 ( 828 PWs) bands (ev): -2.9759 -2.8987 5.9319 5.9376 6.4233 6.5352 6.8143 6.8385 10.7761 10.9587 11.5806 11.7119 12.5100 12.5939 15.3571 15.4368 15.7403 16.1373 18.5315 18.6043 20.9738 20.9743 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 ( 823 PWs) bands (ev): -2.8968 -2.7877 5.4666 5.4970 6.8376 6.9554 7.2220 7.2230 10.3175 10.4623 11.6740 11.6903 12.6641 12.7121 14.9331 14.9432 15.5044 16.0364 19.2371 19.3578 20.9740 20.9745 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 ( 833 PWs) bands (ev): -2.7516 -2.6721 5.0594 5.0870 7.4661 7.5040 7.7647 7.7685 9.9387 9.9396 11.7979 11.8792 12.7368 13.0081 14.1885 14.2604 14.7527 15.1669 19.9760 20.0804 20.9739 20.9745 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 ( 818 PWs) bands (ev): -2.6064 -2.6064 4.9226 4.9226 7.9219 7.9219 8.1393 8.1393 9.9032 9.9032 12.0320 12.0320 12.6880 12.6880 13.7807 13.7807 13.9118 13.9118 20.9558 20.9558 21.0941 21.0941 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9999 0.9999 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.5132-0.7258 ( 820 PWs) bands (ev): -2.6156 -2.5234 5.0580 5.0965 7.9153 7.9931 8.1323 8.1832 9.9114 9.9609 11.6638 11.8069 12.1985 12.4927 13.4604 13.7168 14.1859 14.3795 20.9693 20.9693 21.9732 22.0394 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 ( 825 PWs) bands (ev): -2.6930 -2.5412 5.4326 5.5023 7.5252 7.5449 7.7863 7.8485 9.6366 9.9571 11.3114 11.7933 12.1904 12.3887 13.9818 14.3458 14.8676 14.9700 20.9635 20.9642 21.4540 21.5310 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9898 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.5132-0.4536 ( 831 PWs) bands (ev): -2.8075 -2.6576 5.9120 5.9769 6.8234 6.9667 7.1903 7.2285 10.0522 10.5976 11.2401 11.6974 12.2490 12.3921 14.5561 14.9643 15.3793 15.4460 20.1354 20.2311 20.9787 20.9801 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 ( 827 PWs) bands (ev): -2.9094 -2.8204 6.2327 6.2489 6.4008 6.4598 6.8200 6.8290 10.7098 11.0131 11.6965 11.7618 12.0397 12.4094 15.0769 15.2683 15.6385 15.7114 18.7651 18.8477 20.9748 20.9753 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 ( 846 PWs) bands (ev): -3.5660 -3.5483 5.4311 5.4609 6.1546 6.2426 6.4280 6.4588 10.4912 10.5553 11.2038 11.3419 15.0309 15.0767 16.1134 16.3638 16.7033 16.8393 17.1316 17.4492 20.9720 20.9721 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1111 0.1925-0.0000 ( 835 PWs) bands (ev): -3.6758 -3.6583 5.5658 5.6135 5.9984 6.1154 6.2769 6.3400 10.6456 10.8349 11.0086 11.2629 14.6790 14.7230 16.1811 16.6198 16.9208 16.9451 17.5060 17.5588 20.9726 20.9726 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.2722 ( 839 PWs) bands (ev): -3.3075 -3.2565 5.3551 5.3811 6.3649 6.4797 6.6736 6.7321 10.2679 10.4093 11.3703 11.5412 14.6760 14.9023 15.6044 15.7161 16.7053 16.9684 17.2710 17.3033 20.9721 20.9723 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 ( 827 PWs) bands (ev): -3.0305 -2.9297 5.6061 5.6575 6.4749 6.5597 6.9440 6.9966 10.3775 10.5634 11.5969 11.6691 13.1321 13.2249 14.9878 15.2385 16.2108 16.6423 18.5588 18.7070 20.9732 20.9738 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 ( 829 PWs) bands (ev): -2.8614 -2.7256 6.0726 6.1753 6.4370 6.5002 7.1129 7.2026 10.3453 10.8208 11.2960 11.6996 12.1473 12.5597 14.6005 15.0515 15.5081 15.9409 19.6147 19.7318 20.9761 20.9770 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 ( 839 PWs) bands (ev): -3.2292 -3.1812 5.5150 5.5373 6.3208 6.4558 6.6721 6.7066 10.5287 10.6091 11.3273 11.5480 13.9794 14.0704 15.9386 16.1453 16.3902 16.6817 17.5413 17.5501 20.9719 20.9722 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9914 0.1258 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1111 0.3208-0.0454 ( 836 PWs) bands (ev): -3.3497 -3.3024 5.5614 5.5845 6.1866 6.3316 6.5026 6.5802 10.5143 10.7368 11.1646 11.4671 14.4487 14.5600 15.8265 15.8903 16.8912 17.1967 17.2681 17.2705 20.9722 20.9724 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 ( 839 PWs) bands (ev): -3.3075 -3.2565 5.3551 5.3811 6.3649 6.4797 6.6736 6.7321 10.2679 10.4093 11.3703 11.5412 14.6760 14.9023 15.6044 15.7161 16.7053 16.9684 17.2710 17.3033 20.9721 20.9723 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 ( 833 PWs) bands (ev): -3.1201 -3.0712 5.1528 5.1542 6.7220 6.8082 7.0349 7.0505 10.0193 10.0659 11.5972 11.6677 14.2863 14.5209 15.4799 15.5881 15.9765 16.4659 17.5919 17.7411 20.9722 20.9724 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.3629 ( 832 PWs) bands (ev): -2.9071 -2.8140 5.2201 5.2578 6.9371 6.9833 7.3895 7.4547 10.0298 10.1431 11.6760 11.7896 13.2028 13.3178 14.4796 14.8770 15.5697 16.1382 18.9876 19.1582 20.9729 20.9733 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 ( 824 PWs) bands (ev): -2.7650 -2.6131 5.5903 5.6789 6.9058 6.9751 7.6650 7.7761 10.0243 10.3624 11.1567 11.6906 12.2345 12.6033 13.9939 14.5287 15.1615 15.8117 20.5647 20.7014 20.9820 20.9889 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9755 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1111 0.3208-0.5897 ( 831 PWs) bands (ev): -2.7419 -2.5625 5.9795 6.1208 6.6690 6.7999 7.6652 7.8300 9.5909 10.1659 11.0263 11.5757 12.4172 12.5719 13.8604 14.5974 15.1080 15.7372 20.9534 20.9570 21.3068 21.4077 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 = 0.1111 0.3208-0.4536 ( 827 PWs) bands (ev): -2.8422 -2.6839 5.9833 6.1346 6.4100 6.4455 7.3273 7.4637 10.2003 10.5032 11.0859 11.4262 12.5913 13.0562 14.0541 14.5353 15.7208 16.2399 20.1725 20.3398 20.9779 20.9807 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.3242 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1111 0.3208-0.3175 ( 827 PWs) bands (ev): -3.0305 -2.9297 5.6061 5.6575 6.4749 6.5597 6.9440 6.9966 10.3775 10.5634 11.5969 11.6691 13.1321 13.2249 14.9878 15.2385 16.2108 16.6423 18.5588 18.7070 20.9732 20.9738 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 ( 828 PWs) bands (ev): -2.9759 -2.8987 5.9319 5.9376 6.4233 6.5352 6.8143 6.8385 10.7761 10.9587 11.5806 11.7119 12.5100 12.5939 15.3571 15.4368 15.7403 16.1373 18.5315 18.6043 20.9738 20.9743 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 ( 829 PWs) bands (ev): -3.0500 -2.9733 5.8997 5.9223 6.3326 6.4133 6.7095 6.7489 10.7251 10.8475 11.5341 11.6721 12.8706 12.9938 15.3654 15.4464 16.2686 16.5048 18.2786 18.3770 20.9731 20.9737 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.0454 ( 827 PWs) bands (ev): -3.0305 -2.9297 5.6061 5.6575 6.4749 6.5597 6.9440 6.9966 10.3775 10.5634 11.5969 11.6691 13.1321 13.2249 14.9878 15.2385 16.2108 16.6423 18.5588 18.7070 20.9732 20.9738 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 ( 832 PWs) bands (ev): -2.9071 -2.8140 5.2201 5.2578 6.9371 6.9833 7.3895 7.4547 10.0298 10.1431 11.6760 11.7896 13.2028 13.3178 14.4796 14.8770 15.5697 16.1382 18.9876 19.1582 20.9729 20.9733 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 ( 833 PWs) bands (ev): -2.7516 -2.6721 5.0594 5.0870 7.4661 7.5040 7.7647 7.7685 9.9387 9.9396 11.7979 11.8792 12.7368 13.0081 14.1885 14.2604 14.7527 15.1669 19.9760 20.0804 20.9739 20.9745 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 ( 819 PWs) bands (ev): -2.6635 -2.5413 5.2002 5.2576 7.5567 7.6358 8.0620 8.0803 9.9254 10.1261 11.2502 11.8838 12.2706 12.4106 13.6099 13.9468 14.4412 15.1315 20.9648 20.9658 21.3585 21.4713 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9992 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1111 0.4491-0.6351 ( 832 PWs) bands (ev): -2.6651 -2.4926 5.5646 5.6666 7.2929 7.4277 8.0356 8.1033 9.5686 9.9096 11.0527 11.6924 12.0724 12.4081 13.6053 14.1319 14.6944 15.4251 20.9679 20.9680 22.5027 22.5531 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0016 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1111 0.4491-0.4990 ( 831 PWs) bands (ev): -2.7419 -2.5625 5.9795 6.1208 6.6690 6.7999 7.6652 7.8300 9.5909 10.1659 11.0263 11.5757 12.4172 12.5719 13.8604 14.5974 15.1080 15.7372 20.9534 20.9570 21.3068 21.4077 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 = 0.1111 0.4491-0.3629 ( 829 PWs) bands (ev): -2.8614 -2.7256 6.0726 6.1753 6.4370 6.5002 7.1128 7.2026 10.3453 10.8208 11.2960 11.6996 12.1473 12.5597 14.6005 15.0515 15.5081 15.9409 19.6147 19.7318 20.9761 20.9770 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 ( 827 PWs) bands (ev): -2.9094 -2.8204 6.2327 6.2489 6.4008 6.4598 6.8200 6.8290 10.7098 11.0131 11.6965 11.7618 12.0397 12.4094 15.0769 15.2683 15.6385 15.7114 18.7651 18.8477 20.9748 20.9753 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 ( 829 PWs) bands (ev): -2.8614 -2.7256 6.0726 6.1753 6.4370 6.5002 7.1128 7.2026 10.3453 10.8208 11.2960 11.6996 12.1473 12.5597 14.6005 15.0515 15.5081 15.9409 19.6147 19.7318 20.9761 20.9770 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 ( 824 PWs) bands (ev): -2.7650 -2.6131 5.5903 5.6789 6.9058 6.9751 7.6650 7.7761 10.0243 10.3624 11.1567 11.6906 12.2345 12.6033 13.9939 14.5287 15.1615 15.8117 20.5647 20.7014 20.9820 20.9889 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9755 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1111-0.5774 0.6804 ( 819 PWs) bands (ev): -2.6635 -2.5413 5.2002 5.2576 7.5567 7.6358 8.0620 8.0803 9.9254 10.1261 11.2502 11.8838 12.2706 12.4106 13.6099 13.9468 14.4412 15.1315 20.9648 20.9658 21.3585 21.4713 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9992 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1111-0.5774-0.4082 ( 820 PWs) bands (ev): -2.6156 -2.5234 5.0580 5.0965 7.9153 7.9931 8.1323 8.1832 9.9114 9.9609 11.6638 11.8069 12.1985 12.4927 13.4604 13.7168 14.1859 14.3795 20.9693 20.9693 21.9732 22.0394 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 ( 823 PWs) bands (ev): -2.8968 -2.7877 5.4666 5.4970 6.8376 6.9554 7.2220 7.2230 10.3175 10.4623 11.6740 11.6903 12.6641 12.7121 14.9331 14.9432 15.5044 16.0364 19.2371 19.3578 20.9740 20.9745 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 ( 827 PWs) bands (ev): -3.0305 -2.9297 5.6061 5.6575 6.4749 6.5597 6.9440 6.9966 10.3775 10.5634 11.5969 11.6691 13.1321 13.2249 14.9878 15.2385 16.2108 16.6423 18.5588 18.7070 20.9732 20.9738 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 ( 827 PWs) bands (ev): -3.0884 -2.9817 5.8026 5.8312 6.3243 6.3806 6.7604 6.7704 10.3970 10.6444 11.5804 11.6284 13.2973 13.3923 14.9759 15.2047 16.5914 16.9129 18.4457 18.5837 20.9733 20.9739 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 ( 824 PWs) bands (ev): -2.7650 -2.6131 5.5903 5.6789 6.9058 6.9751 7.6650 7.7761 10.0243 10.3624 11.1567 11.6906 12.2345 12.6033 13.9939 14.5287 15.1615 15.8117 20.5647 20.7014 20.9820 20.9889 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9755 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2222 0.3849-0.6804 ( 827 PWs) bands (ev): -2.6866 -2.4972 5.8802 6.0566 6.7992 6.8777 8.0368 8.0733 9.7003 10.1219 10.8372 11.4421 12.1844 12.4028 13.6526 14.0566 15.0411 15.8040 20.9670 20.9672 22.1464 22.2264 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.2846 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2222-0.6415 0.0907 ( 831 PWs) bands (ev): -2.8075 -2.6576 5.9120 5.9769 6.8234 6.9667 7.1903 7.2285 10.0522 10.5976 11.2401 11.6974 12.2490 12.3921 14.5561 14.9643 15.3793 15.4460 20.1354 20.2311 20.9787 20.9801 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 ( 829 PWs) bands (ev): -2.8614 -2.7256 6.0726 6.1753 6.4370 6.5002 7.1128 7.2026 10.3453 10.8208 11.2960 11.6996 12.1473 12.5597 14.6005 15.0515 15.5081 15.9409 19.6147 19.7318 20.9761 20.9770 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 ( 838 PWs) bands (ev): -2.8795 -2.7306 6.2096 6.2317 6.3754 6.5221 6.9748 7.0488 10.3588 10.5988 11.2850 11.3546 12.5297 13.0226 14.3479 14.7699 15.8372 16.1963 19.8145 19.9565 20.9763 20.9778 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 ( 827 PWs) bands (ev): -2.8422 -2.6839 5.9833 6.1346 6.4100 6.4455 7.3273 7.4637 10.2003 10.5032 11.0859 11.4262 12.5913 13.0562 14.0541 14.5353 15.7208 16.2399 20.1725 20.3398 20.9779 20.9807 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.3242 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2222-0.6415 0.6351 ( 824 PWs) bands (ev): -2.7650 -2.6131 5.5903 5.6789 6.9058 6.9751 7.6650 7.7761 10.0243 10.3624 11.1567 11.6906 12.2345 12.6033 13.9939 14.5287 15.1615 15.8117 20.5647 20.7014 20.9820 20.9889 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9755 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2222-0.6415-0.4536 ( 825 PWs) bands (ev): -2.6930 -2.5412 5.4326 5.5023 7.5252 7.5449 7.7863 7.8485 9.6366 9.9571 11.3114 11.7933 12.1904 12.3887 13.9818 14.3458 14.8676 14.9700 20.9635 20.9642 21.4540 21.5310 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9898 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2222-0.6415-0.3175 ( 832 PWs) bands (ev): -2.6651 -2.4926 5.5646 5.6666 7.2929 7.4277 8.0356 8.1033 9.5686 9.9096 11.0527 11.6924 12.0724 12.4081 13.6053 14.1319 14.6944 15.4251 20.9679 20.9680 22.5027 22.5531 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0016 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2222-0.6415-0.1814 ( 827 PWs) bands (ev): -2.6866 -2.4972 5.8802 6.0566 6.7992 6.8777 8.0368 8.0733 9.7003 10.1219 10.8372 11.4421 12.1844 12.4028 13.6526 14.0566 15.0411 15.8040 20.9670 20.9672 22.1464 22.2264 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.2846 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2222-0.6415-0.0454 ( 831 PWs) bands (ev): -2.7419 -2.5625 5.9795 6.1208 6.6690 6.7999 7.6652 7.8300 9.5909 10.1659 11.0263 11.5757 12.4172 12.5719 13.8604 14.5974 15.1080 15.7372 20.9534 20.9570 21.3068 21.4077 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 = 0.3333-0.5774-0.0000 ( 816 PWs) bands (ev): -2.7421 -2.5623 5.8602 5.9452 7.1164 7.2820 7.4568 7.4886 9.4291 10.0297 10.9297 11.4706 12.8881 12.9400 13.6189 14.5743 15.1066 15.5462 20.9613 20.9625 21.5899 21.6982 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 = 0.3333-0.5774 0.1361 ( 831 PWs) bands (ev): -2.7419 -2.5625 5.9795 6.1208 6.6690 6.7999 7.6652 7.8300 9.5909 10.1659 11.0263 11.5757 12.4172 12.5719 13.8604 14.5974 15.1080 15.7372 20.9534 20.9570 21.3068 21.4077 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 the Fermi energy is 14.0441 ev ! total energy = -74.72996781 Ry Harris-Foulkes estimate = -74.72996774 Ry estimated scf accuracy < 2.5E-09 Ry The total energy is the sum of the following terms: one-electron contribution = 9.69622096 Ry hartree contribution = 8.26166451 Ry xc contribution = -29.03031807 Ry ewald contribution = -63.65747035 Ry smearing contrib. (-TS) = -0.00006486 Ry convergence has been achieved in 10 iterations Writing output data file IrN.save init_run : 3.53s CPU 23.69s WALL ( 1 calls) electrons : 36.57s CPU 40.17s WALL ( 1 calls) Called by init_run: wfcinit : 1.19s CPU 4.28s WALL ( 1 calls) potinit : 0.56s CPU 2.20s WALL ( 1 calls) Called by electrons: c_bands : 30.86s CPU 31.56s WALL ( 10 calls) sum_band : 4.42s CPU 5.03s WALL ( 10 calls) v_of_rho : 0.19s CPU 1.26s WALL ( 11 calls) v_h : 0.02s CPU 0.03s WALL ( 11 calls) v_xc : 0.17s CPU 0.76s WALL ( 11 calls) newd : 0.60s CPU 1.42s WALL ( 11 calls) mix_rho : 0.39s CPU 1.32s WALL ( 10 calls) Called by c_bands: init_us_2 : 0.02s CPU 0.08s WALL ( 1785 calls) cegterg : 29.65s CPU 29.80s WALL ( 850 calls) Called by sum_band: sum_band:bec : 0.17s CPU 0.47s WALL ( 850 calls) addusdens : 0.14s CPU 0.24s WALL ( 10 calls) Called by *egterg: h_psi : 16.72s CPU 18.25s WALL ( 3594 calls) s_psi : 0.80s CPU 1.19s WALL ( 3594 calls) g_psi : 0.00s CPU 0.02s WALL ( 2659 calls) cdiaghg : 7.00s CPU 7.07s WALL ( 3509 calls) cegterg:over : 2.00s CPU 1.54s WALL ( 2659 calls) cegterg:upda : 0.07s CPU 0.13s WALL ( 2659 calls) cegterg:last : 0.01s CPU 0.06s WALL ( 850 calls) Called by h_psi: h_psi:vloc : 14.16s CPU 15.38s WALL ( 3594 calls) h_psi:vnl : 2.55s CPU 2.85s WALL ( 3594 calls) add_vuspsi : 0.23s CPU 0.88s WALL ( 3594 calls) General routines calbec : 3.14s CPU 2.28s WALL ( 4444 calls) fft : 0.58s CPU 2.17s WALL ( 325 calls) ffts : 0.03s CPU 0.07s WALL ( 84 calls) fftw : 16.42s CPU 17.60s WALL ( 230280 calls) interpolate : 0.24s CPU 0.31s WALL ( 84 calls) Parallel routines fft_scatter : 12.18s CPU 13.13s WALL ( 230689 calls) PWSCF : 0m46.12s CPU 1m38.32s WALL This run was terminated on: 1:42:50 27Aug2015 =------------------------------------------------------------------------------= JOB DONE. =------------------------------------------------------------------------------=