Program PWSCF v.5.1.1 starts on 27Aug2015 at 16:53:19 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 17 12 3 338 187 32 Max 18 13 4 343 196 37 Sum 847 583 187 16361 9185 1639 bravais-lattice index = 14 lattice parameter (alat) = 6.1440 a.u. unit-cell volume = 163.9998 (a.u.)^3 number of atoms/cell = 2 number of atomic types = 2 number of electrons = 20.00 number of Kohn-Sham states= 28 kinetic-energy cutoff = 55.0000 Ry charge density cutoff = 327.0000 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)= 6.144023 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 Os read from file: /home/autes/Pseudo/Os.rel-pbe-spn-rrkjus_psl.1.0.0.UPF MD5 check sum: 1bcb72221b6b17e70f20dab4cda9aff7 Pseudo is Ultrasoft + core correction, Zval = 16.0 Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9656 Using radial grid of 1275 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 C read from file: /home/autes/Pseudo/C.rel-pbe-n-rrkjus_psl.1.0.0.UPF MD5 check sum: de79cff2a1a990998107dfc0a7a38bf3 Pseudo is Ultrasoft + core correction, Zval = 4.0 Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9656 Using radial grid of 1073 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 Os 16.00 190.23000 Os( 1.00) C 4.00 12.01070 C( 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: 9185 G-vectors FFT dimensions: ( 30, 30, 30) Largest allocated arrays est. size (Mb) dimensions Kohn-Sham Wavefunctions 0.02 Mb ( 50, 28) NL pseudopotentials 0.02 Mb ( 25, 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 ( 157) Largest temporary arrays est. size (Mb) dimensions Auxiliary wavefunctions 0.09 Mb ( 50, 112) Each subspace H/S matrix 0.19 Mb ( 112, 112) Each matrix 0.04 Mb ( 48, 2, 28) Arrays for rho mixing 0.16 Mb ( 1296, 8) Check: negative/imaginary core charge= -0.000003 0.000000 Initial potential from superposition of free atoms starting charge 19.99970, renormalised to 20.00000 Starting wfc are 28 randomized atomic wfcs total cpu time spent up to now is 38.8 secs per-process dynamical memory: 26.2 Mb Self-consistent Calculation iteration # 1 ecut= 55.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 1.00E-02, avg # of iterations = 3.0 total cpu time spent up to now is 46.1 secs total energy = -212.07362510 Ry Harris-Foulkes estimate = -212.23884132 Ry estimated scf accuracy < 0.39698183 Ry iteration # 2 ecut= 55.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 1.98E-03, avg # of iterations = 1.8 total cpu time spent up to now is 50.5 secs total energy = -212.14514463 Ry Harris-Foulkes estimate = -212.14989922 Ry estimated scf accuracy < 0.01989115 Ry iteration # 3 ecut= 55.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 9.95E-05, avg # of iterations = 1.7 total cpu time spent up to now is 54.4 secs total energy = -212.14492936 Ry Harris-Foulkes estimate = -212.14651326 Ry estimated scf accuracy < 0.00623651 Ry iteration # 4 ecut= 55.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 3.12E-05, avg # of iterations = 2.1 total cpu time spent up to now is 58.6 secs total energy = -212.14546765 Ry Harris-Foulkes estimate = -212.14559885 Ry estimated scf accuracy < 0.00048533 Ry iteration # 5 ecut= 55.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 2.43E-06, avg # of iterations = 2.5 total cpu time spent up to now is 63.4 secs total energy = -212.14552430 Ry Harris-Foulkes estimate = -212.14559281 Ry estimated scf accuracy < 0.00019170 Ry iteration # 6 ecut= 55.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 9.58E-07, avg # of iterations = 2.0 total cpu time spent up to now is 67.4 secs total energy = -212.14555401 Ry Harris-Foulkes estimate = -212.14555325 Ry estimated scf accuracy < 0.00000187 Ry iteration # 7 ecut= 55.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 9.33E-09, avg # of iterations = 2.0 total cpu time spent up to now is 71.9 secs total energy = -212.14555427 Ry Harris-Foulkes estimate = -212.14555451 Ry estimated scf accuracy < 0.00000047 Ry iteration # 8 ecut= 55.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 2.35E-09, avg # of iterations = 2.0 total cpu time spent up to now is 76.2 secs total energy = -212.14555439 Ry Harris-Foulkes estimate = -212.14555438 Ry estimated scf accuracy < 0.00000002 Ry iteration # 9 ecut= 55.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 1.14E-10, avg # of iterations = 2.0 total cpu time spent up to now is 80.2 secs End of self-consistent calculation k = 0.0000 0.0000 0.0000 ( 1139 PWs) bands (ev): -68.4689 -68.4689 -36.8753 -36.8753 -24.7035 -24.7035 -24.7035 -24.7035 3.4547 3.4547 11.1600 11.1600 11.1600 11.1600 11.4487 11.4487 16.2322 16.2322 16.2322 16.2322 20.9817 20.9817 24.6215 24.6215 24.6215 24.6215 24.9402 24.9402 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 ( 1137 PWs) bands (ev): -68.4679 -68.4679 -36.8799 -36.8799 -24.7257 -24.7257 -24.7082 -24.7082 3.6825 3.6825 11.0633 11.0633 11.2365 11.3050 11.5246 11.5246 16.0722 16.1240 16.1240 16.2694 21.4893 21.4893 24.1634 24.1634 24.4839 24.7447 24.8672 24.8672 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.0000 0.2722 ( 1128 PWs) bands (ev): -68.4656 -68.4656 -36.8914 -36.8914 -24.7812 -24.7812 -24.7201 -24.7201 4.2714 4.2714 10.8714 10.8714 11.4572 11.5760 11.7987 11.7987 15.9970 15.9970 16.0054 16.3367 21.7297 21.7297 23.7218 23.7218 24.0541 24.4097 24.4097 24.4625 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.4082 ( 1131 PWs) bands (ev): -68.4629 -68.4629 -36.9045 -36.9045 -24.8438 -24.8438 -24.7336 -24.7336 4.9384 4.9384 10.9946 10.9946 11.6544 11.7659 12.0553 12.0553 16.1727 16.1727 16.3533 16.6979 19.7905 19.7905 23.0774 23.2542 23.2542 23.4610 24.4318 24.4318 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 ( 1143 PWs) bands (ev): -68.4612 -68.4612 -36.9131 -36.9131 -24.8841 -24.8841 -24.7425 -24.7425 5.3433 5.3433 11.4562 11.4562 11.7543 11.7979 12.1682 12.1682 16.4900 16.4900 16.9972 17.1664 18.1179 18.1179 22.1484 22.1803 22.1803 22.3269 24.2305 24.2305 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 ( 1137 PWs) bands (ev): -68.4679 -68.4679 -36.8799 -36.8799 -24.7257 -24.7257 -24.7082 -24.7082 3.6825 3.6825 11.0633 11.0633 11.2365 11.3050 11.5246 11.5246 16.0722 16.1240 16.1240 16.2694 21.4893 21.4893 24.1634 24.1634 24.4839 24.7447 24.8672 24.8672 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.1283 0.0907 ( 1147 PWs) bands (ev): -68.4677 -68.4677 -36.8814 -36.8814 -24.7276 -24.7276 -24.7152 -24.7152 3.7595 3.7595 10.9340 10.9340 11.3670 11.3670 11.6073 11.6073 15.8395 15.8395 16.3753 16.3753 21.6940 21.6940 24.1597 24.1597 24.4491 24.4491 24.7640 24.7640 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.1283 0.2268 ( 1136 PWs) bands (ev): -68.4657 -68.4657 -36.8909 -36.8903 -24.7710 -24.7687 -24.7269 -24.7267 4.2214 4.2441 10.6909 10.7286 11.5648 11.6584 11.8648 11.8997 15.5207 15.5876 16.4243 16.5298 22.2090 22.2127 23.4471 23.5920 23.8955 23.9589 24.4130 24.7574 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.1283 0.3629 ( 1123 PWs) bands (ev): -68.4631 -68.4631 -36.9039 -36.9024 -24.8313 -24.8253 -24.7413 -24.7412 4.8531 4.9192 10.7193 10.7523 11.7405 11.8881 12.1433 12.1787 15.6248 15.7132 16.6290 16.7855 20.2850 20.3534 22.8112 22.9269 23.6435 23.9922 24.7395 24.7651 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.1283 0.4990 ( 1125 PWs) bands (ev): -68.4611 -68.4611 -36.9144 -36.9120 -24.8792 -24.8697 -24.7532 -24.7530 5.3264 5.4387 11.1866 11.1877 11.8116 11.9404 12.2788 12.2910 16.1481 16.3078 16.9849 17.0513 18.2409 18.3203 21.9469 21.9521 22.5663 22.9401 24.8846 24.9031 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 ( 1130 PWs) bands (ev): -68.4605 -68.4605 -36.9174 -36.9147 -24.8930 -24.8818 -24.7569 -24.7562 5.4464 5.5780 11.5465 11.5751 11.7686 11.8394 12.2672 12.2809 16.2284 16.4639 17.0682 17.0715 17.6293 18.0121 21.6847 21.9101 22.0912 22.2601 24.7830 24.8018 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0015 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.1283-0.4536 ( 1130 PWs) bands (ev): -68.4617 -68.4617 -36.9116 -36.9092 -24.8668 -24.8565 -24.7502 -24.7491 5.1918 5.3030 11.1393 11.1677 11.7305 11.7943 12.1766 12.1991 15.9248 16.0846 16.9575 17.0066 18.7732 18.8807 22.0976 22.2263 23.1195 23.4061 24.9527 24.9630 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 ( 1126 PWs) bands (ev): -68.4640 -68.4640 -36.8996 -36.8980 -24.8128 -24.8057 -24.7356 -24.7346 4.6287 4.6929 10.7956 10.8233 11.6043 11.7438 11.9504 12.0276 15.5889 15.7905 16.4572 16.6743 20.8834 21.0060 23.0709 23.0767 24.2018 24.4182 24.5407 24.5761 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.1283-0.1814 ( 1139 PWs) bands (ev): -68.4665 -68.4665 -36.8871 -36.8865 -24.7570 -24.7540 -24.7190 -24.7185 4.0227 4.0447 10.8598 10.9139 11.3844 11.5043 11.6770 11.7486 15.7376 15.8998 16.2152 16.4094 22.0501 22.0812 23.3911 23.8525 24.0370 24.1711 24.8359 24.9634 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.2566-0.0907 ( 1128 PWs) bands (ev): -68.4656 -68.4656 -36.8914 -36.8914 -24.7812 -24.7812 -24.7201 -24.7201 4.2714 4.2714 10.8714 10.8714 11.4572 11.5760 11.7987 11.7987 15.9970 15.9970 16.0054 16.3367 21.7297 21.7297 23.7218 23.7218 24.0541 24.4097 24.4097 24.4625 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.0454 ( 1136 PWs) bands (ev): -68.4657 -68.4657 -36.8909 -36.8903 -24.7710 -24.7687 -24.7269 -24.7267 4.2214 4.2441 10.6909 10.7286 11.5648 11.6584 11.8648 11.8997 15.5207 15.5876 16.4243 16.5298 22.2090 22.2127 23.4471 23.5920 23.8955 23.9589 24.4130 24.7574 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.2566 0.1814 ( 1118 PWs) bands (ev): -68.4644 -68.4644 -36.8967 -36.8967 -24.7875 -24.7875 -24.7448 -24.7448 4.5578 4.5578 10.3741 10.3741 11.9686 11.9686 12.2488 12.2488 15.0432 15.0432 16.7274 16.7274 22.5788 22.5788 23.2942 23.2942 23.3308 23.3308 24.0875 24.0875 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.2566 0.3175 ( 1119 PWs) bands (ev): -68.4623 -68.4623 -36.9076 -36.9061 -24.8328 -24.8266 -24.7619 -24.7617 5.0671 5.1359 10.2582 10.2690 12.2255 12.3329 12.6214 12.6307 14.9720 15.0175 16.9313 16.9767 20.6080 20.7501 22.0991 22.1365 23.0759 23.4764 25.1131 25.2076 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.2566 0.4536 ( 1125 PWs) bands (ev): -68.4604 -68.4604 -36.9180 -36.9148 -24.8754 -24.8611 -24.7789 -24.7775 5.5085 5.6714 10.5755 10.5917 12.2617 12.4133 12.7925 12.8221 15.6013 15.6798 17.0678 17.1262 18.3843 18.4110 21.2668 21.3427 22.3956 22.8602 26.2694 26.3088 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 ( 1131 PWs) bands (ev): -68.4595 -68.4595 -36.9230 -36.9186 -24.8952 -24.8740 -24.7890 -24.7851 5.6808 5.9102 11.1002 11.1533 12.2040 12.4037 12.7336 12.8280 15.4748 15.8649 16.6002 16.9527 17.8629 18.0640 21.2175 21.4092 21.8777 21.8874 26.3579 26.3879 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 ( 1132 PWs) bands (ev): -68.4601 -68.4601 -36.9202 -36.9158 -24.8854 -24.8625 -24.7844 -24.7789 5.5491 5.7768 11.4569 11.4907 11.6398 11.8107 12.5299 12.6399 15.7824 15.7838 16.4852 16.5955 18.4017 18.8453 20.9260 21.2913 22.5746 22.9475 26.4382 26.4679 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 ( 1131 PWs) bands (ev): -68.4619 -68.4619 -36.9109 -36.9076 -24.8527 -24.8357 -24.7632 -24.7592 5.1438 5.2997 10.9871 11.0240 11.7075 11.7271 12.2652 12.2976 15.4497 15.7110 17.0211 17.0336 19.2406 19.3207 21.8753 22.1140 23.6726 24.0241 25.8349 25.8675 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 ( 1126 PWs) bands (ev): -68.4640 -68.4640 -36.8996 -36.8980 -24.8128 -24.8057 -24.7356 -24.7346 4.6287 4.6929 10.7956 10.8233 11.6043 11.7438 11.9504 12.0276 15.5889 15.7905 16.4572 16.6743 20.8834 21.0060 23.0709 23.0767 24.2018 24.4182 24.5407 24.5761 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.3849-0.1361 ( 1131 PWs) bands (ev): -68.4629 -68.4629 -36.9045 -36.9045 -24.8438 -24.8438 -24.7336 -24.7336 4.9384 4.9384 10.9946 10.9946 11.6544 11.7659 12.0553 12.0553 16.1727 16.1727 16.3533 16.6979 19.7905 19.7905 23.0774 23.2542 23.2542 23.4610 24.4318 24.4318 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 ( 1123 PWs) bands (ev): -68.4631 -68.4631 -36.9039 -36.9024 -24.8313 -24.8253 -24.7413 -24.7412 4.8531 4.9192 10.7193 10.7523 11.7405 11.8881 12.1433 12.1787 15.6248 15.7132 16.6290 16.7855 20.2850 20.3534 22.8112 22.9269 23.6435 23.9922 24.7395 24.7651 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.3849 0.1361 ( 1119 PWs) bands (ev): -68.4623 -68.4623 -36.9076 -36.9061 -24.8328 -24.8266 -24.7619 -24.7617 5.0671 5.1359 10.2582 10.2690 12.2255 12.3329 12.6214 12.6307 14.9720 15.0175 16.9313 16.9767 20.6080 20.7501 22.0991 22.1365 23.0759 23.4764 25.1131 25.2076 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 ( 1118 PWs) bands (ev): -68.4609 -68.4609 -36.9140 -36.9140 -24.8542 -24.8542 -24.7784 -24.7784 5.4801 5.4801 9.9585 9.9585 12.8810 12.8810 13.2374 13.2374 14.5755 14.5755 17.1638 17.1638 20.4921 20.4921 21.3181 21.3181 21.4886 21.4886 26.1221 26.1221 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.3849 0.4082 ( 1123 PWs) bands (ev): -68.4594 -68.4594 -36.9223 -36.9200 -24.8845 -24.8746 -24.7946 -24.7939 5.7829 5.9049 10.0352 10.0547 13.0949 13.1354 13.5496 13.5898 15.0071 15.0943 17.1996 17.3252 18.5325 18.7346 20.2592 20.3486 21.1030 21.4780 27.4543 27.5063 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 ( 1131 PWs) bands (ev): -68.4586 -68.4586 -36.9272 -36.9228 -24.8987 -24.8763 -24.8112 -24.8061 5.9094 6.1464 10.4688 10.5208 13.1428 13.2355 13.5508 13.6115 14.8819 14.9819 16.6833 17.0922 17.8880 17.9783 20.4401 20.4441 21.0162 21.2544 28.2535 28.2640 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.3849-0.5443 ( 1131 PWs) bands (ev): -68.4589 -68.4589 -36.9263 -36.9211 -24.8966 -24.8658 -24.8130 -24.8027 5.8241 6.1054 11.0030 11.0735 12.5602 12.8913 13.0319 13.2279 14.6491 15.0647 16.1354 16.5654 18.7962 18.9128 20.1101 20.7417 21.5881 21.9780 28.1793 28.2217 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.3849-0.4082 ( 1132 PWs) bands (ev): -68.4601 -68.4601 -36.9202 -36.9158 -24.8854 -24.8625 -24.7844 -24.7789 5.5491 5.7768 11.4569 11.4907 11.6398 11.8107 12.5299 12.6399 15.7824 15.7838 16.4852 16.5955 18.4017 18.8453 20.9260 21.2913 22.5746 22.9475 26.4382 26.4679 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 ( 1130 PWs) bands (ev): -68.4617 -68.4617 -36.9116 -36.9092 -24.8668 -24.8565 -24.7502 -24.7491 5.1918 5.3030 11.1393 11.1677 11.7305 11.7943 12.1766 12.1991 15.9248 16.0846 16.9575 17.0066 18.7732 18.8807 22.0976 22.2263 23.1195 23.4061 24.9527 24.9630 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 ( 1143 PWs) bands (ev): -68.4612 -68.4612 -36.9131 -36.9131 -24.8841 -24.8841 -24.7425 -24.7425 5.3433 5.3433 11.4562 11.4562 11.7543 11.7979 12.1682 12.1682 16.4900 16.4900 16.9972 17.1664 18.1179 18.1179 22.1484 22.1803 22.1803 22.3269 24.2305 24.2305 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 ( 1125 PWs) bands (ev): -68.4611 -68.4611 -36.9144 -36.9120 -24.8792 -24.8697 -24.7532 -24.7530 5.3264 5.4387 11.1866 11.1877 11.8116 11.9404 12.2788 12.2910 16.1481 16.3078 16.9849 17.0513 18.2409 18.3203 21.9469 21.9521 22.5663 22.9401 24.8846 24.9031 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 ( 1125 PWs) bands (ev): -68.4604 -68.4604 -36.9180 -36.9148 -24.8754 -24.8611 -24.7789 -24.7775 5.5085 5.6714 10.5755 10.5917 12.2617 12.4133 12.7925 12.8221 15.6013 15.6798 17.0678 17.1262 18.3843 18.4110 21.2668 21.3427 22.3956 22.8602 26.2694 26.3088 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 ( 1123 PWs) bands (ev): -68.4594 -68.4594 -36.9223 -36.9200 -24.8845 -24.8746 -24.7946 -24.7939 5.7829 5.9049 10.0352 10.0547 13.0949 13.1354 13.5496 13.5898 15.0071 15.0943 17.1996 17.3252 18.5325 18.7346 20.2592 20.3486 21.1030 21.4780 27.4543 27.5063 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 ( 1130 PWs) bands (ev): -68.4586 -68.4586 -36.9253 -36.9253 -24.8969 -24.8969 -24.8003 -24.8003 6.0363 6.0363 9.8282 9.8282 13.7793 13.7793 14.1571 14.1571 14.9304 14.9304 17.4626 17.4626 18.6366 18.6366 19.5052 19.5052 19.6593 19.6593 28.5993 28.5993 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9969 0.9969 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.5132-0.7258 ( 1134 PWs) bands (ev): -68.4583 -68.4583 -36.9281 -36.9255 -24.9045 -24.8931 -24.8077 -24.8068 6.0367 6.1810 9.9877 10.0170 13.7152 13.9419 14.1342 14.1524 14.8413 15.1844 17.0509 17.3531 17.7286 18.0931 19.4546 19.5574 19.9796 20.3033 29.2831 29.3032 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.5132-0.5897 ( 1131 PWs) bands (ev): -68.4586 -68.4586 -36.9272 -36.9228 -24.8987 -24.8763 -24.8112 -24.8061 5.9094 6.1464 10.4688 10.5208 13.1428 13.2355 13.5508 13.6115 14.8819 14.9819 16.6833 17.0922 17.8880 17.9783 20.4401 20.4441 21.0162 21.2544 28.2535 28.2640 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.5132-0.4536 ( 1131 PWs) bands (ev): -68.4595 -68.4595 -36.9230 -36.9186 -24.8952 -24.8740 -24.7890 -24.7851 5.6808 5.9102 11.1002 11.1533 12.2040 12.4037 12.7336 12.8280 15.4748 15.8649 16.6002 16.9527 17.8629 18.0640 21.2175 21.4092 21.8777 21.8874 26.3579 26.3879 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 ( 1130 PWs) bands (ev): -68.4605 -68.4605 -36.9174 -36.9147 -24.8930 -24.8818 -24.7569 -24.7562 5.4464 5.5780 11.5465 11.5751 11.7686 11.8394 12.2672 12.2809 16.2284 16.4639 17.0682 17.0715 17.6293 18.0121 21.6847 21.9101 22.0912 22.2601 24.7830 24.8018 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0015 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1111 0.1925-0.1361 ( 1136 PWs) bands (ev): -68.4657 -68.4657 -36.8909 -36.8903 -24.7710 -24.7687 -24.7269 -24.7267 4.2214 4.2441 10.6909 10.7286 11.5648 11.6584 11.8648 11.8997 15.5207 15.5876 16.4243 16.5298 22.2090 22.2127 23.4471 23.5920 23.8955 23.9589 24.4130 24.7574 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1111 0.1925-0.0000 ( 1139 PWs) bands (ev): -68.4665 -68.4665 -36.8871 -36.8865 -24.7570 -24.7540 -24.7190 -24.7185 4.0227 4.0447 10.8598 10.9139 11.3844 11.5043 11.6770 11.7486 15.7376 15.8998 16.2152 16.4094 22.0501 22.0812 23.3911 23.8525 24.0370 24.1711 24.8359 24.9634 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1111 0.1925 0.2722 ( 1124 PWs) bands (ev): -68.4637 -68.4637 -36.9011 -36.8994 -24.8118 -24.8040 -24.7462 -24.7443 4.7113 4.7810 10.5432 10.5796 11.8031 11.9198 12.1741 12.2318 15.2637 15.4040 16.6718 16.7948 21.0784 21.2649 22.6867 22.8655 24.0051 24.3946 24.4932 24.6135 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1111 0.1925 0.4082 ( 1127 PWs) bands (ev): -68.4615 -68.4615 -36.9128 -36.9098 -24.8594 -24.8450 -24.7663 -24.7632 5.2507 5.3986 10.7608 10.8241 11.8529 11.9397 12.4920 12.5620 15.4799 15.6734 17.0193 17.0700 19.0457 19.1202 21.6759 21.9118 23.2508 23.6612 25.7616 25.8307 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 ( 1133 PWs) bands (ev): -68.4600 -68.4600 -36.9205 -36.9165 -24.8906 -24.8721 -24.7788 -24.7755 5.5716 5.7774 11.3008 11.4222 11.7474 11.8317 12.6658 12.7880 15.7285 16.1021 16.6530 17.0863 17.7803 18.2040 21.1746 21.5267 22.1936 22.5615 25.8858 25.9400 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 ( 1123 PWs) bands (ev): -68.4631 -68.4631 -36.9039 -36.9024 -24.8313 -24.8253 -24.7413 -24.7412 4.8531 4.9192 10.7193 10.7523 11.7405 11.8881 12.1433 12.1787 15.6248 15.7132 16.6290 16.7855 20.2850 20.3534 22.8112 22.9269 23.6435 23.9922 24.7395 24.7651 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1111 0.3208-0.0454 ( 1126 PWs) bands (ev): -68.4640 -68.4640 -36.8996 -36.8980 -24.8128 -24.8057 -24.7356 -24.7346 4.6287 4.6929 10.7956 10.8233 11.6043 11.7438 11.9504 12.0276 15.5889 15.7905 16.4572 16.6743 20.8834 21.0060 23.0709 23.0767 24.2018 24.4182 24.5407 24.5761 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1111 0.3208 0.0907 ( 1124 PWs) bands (ev): -68.4637 -68.4637 -36.9011 -36.8994 -24.8118 -24.8040 -24.7462 -24.7443 4.7113 4.7810 10.5432 10.5796 11.8031 11.9198 12.1741 12.2318 15.2637 15.4040 16.6718 16.7948 21.0784 21.2649 22.6867 22.8655 24.0051 24.3946 24.4932 24.6135 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1111 0.3208 0.2268 ( 1119 PWs) bands (ev): -68.4623 -68.4623 -36.9076 -36.9061 -24.8328 -24.8266 -24.7619 -24.7617 5.0671 5.1359 10.2582 10.2690 12.2255 12.3329 12.6214 12.6307 14.9720 15.0175 16.9313 16.9767 20.6080 20.7501 22.0991 22.1365 23.0759 23.4764 25.1131 25.2076 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1111 0.3208 0.3629 ( 1131 PWs) bands (ev): -68.4606 -68.4606 -36.9170 -36.9142 -24.8659 -24.8534 -24.7835 -24.7806 5.4908 5.6307 10.2686 10.3091 12.4024 12.4438 13.0930 13.1854 15.0717 15.1944 17.0899 17.2008 19.1276 19.1641 20.8685 21.1738 22.4305 22.8608 26.4664 26.5754 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 ( 1128 PWs) bands (ev): -68.4592 -68.4592 -36.9244 -36.9200 -24.8900 -24.8682 -24.8037 -24.7983 5.7762 6.0122 10.6727 10.7583 12.2950 12.3803 13.4449 13.5912 15.2238 15.4686 16.5917 17.1016 17.8890 18.2480 20.3110 20.7002 21.8248 22.3336 27.5410 27.6280 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1111 0.3208-0.5897 ( 1129 PWs) bands (ev): -68.4589 -68.4589 -36.9263 -36.9211 -24.8956 -24.8672 -24.8120 -24.8032 5.8248 6.1057 11.1419 11.2704 12.0224 12.2026 13.4464 13.6829 14.6900 15.0965 16.4468 16.8673 18.1415 18.3514 20.3322 20.8899 21.6351 22.1633 27.6317 27.7264 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1111 0.3208-0.4536 ( 1128 PWs) bands (ev): -68.4598 -68.4598 -36.9217 -36.9171 -24.8838 -24.8586 -24.7969 -24.7890 5.6312 5.8761 11.1574 11.3306 11.6900 11.7177 13.0047 13.1904 15.3780 15.6536 16.3593 16.7535 18.4725 18.8748 20.5209 20.9020 22.5365 22.9701 27.4193 27.4923 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1111 0.3208-0.3175 ( 1127 PWs) bands (ev): -68.4615 -68.4615 -36.9128 -36.9098 -24.8594 -24.8450 -24.7663 -24.7632 5.2507 5.3986 10.7608 10.8241 11.8529 11.9397 12.4920 12.5620 15.4799 15.6734 17.0193 17.0700 19.0457 19.1202 21.6759 21.9118 23.2508 23.6612 25.7616 25.8307 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 ( 1125 PWs) bands (ev): -68.4611 -68.4611 -36.9144 -36.9120 -24.8792 -24.8697 -24.7532 -24.7530 5.3264 5.4387 11.1866 11.1877 11.8116 11.9404 12.2788 12.2910 16.1481 16.3078 16.9849 17.0513 18.2409 18.3203 21.9469 21.9521 22.5663 22.9401 24.8846 24.9031 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 ( 1130 PWs) bands (ev): -68.4617 -68.4617 -36.9116 -36.9092 -24.8668 -24.8565 -24.7502 -24.7491 5.1918 5.3030 11.1393 11.1677 11.7305 11.7943 12.1766 12.1991 15.9248 16.0846 16.9575 17.0066 18.7732 18.8807 22.0976 22.2263 23.1195 23.4061 24.9527 24.9630 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 ( 1127 PWs) bands (ev): -68.4615 -68.4615 -36.9128 -36.9098 -24.8594 -24.8450 -24.7663 -24.7632 5.2507 5.3986 10.7608 10.8241 11.8529 11.9397 12.4920 12.5620 15.4799 15.6734 17.0193 17.0700 19.0457 19.1202 21.6759 21.9118 23.2508 23.6612 25.7616 25.8307 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 ( 1131 PWs) bands (ev): -68.4606 -68.4606 -36.9170 -36.9142 -24.8659 -24.8534 -24.7835 -24.7806 5.4908 5.6307 10.2686 10.3091 12.4024 12.4438 13.0930 13.1854 15.0717 15.1944 17.0899 17.2009 19.1276 19.1641 20.8685 21.1738 22.4305 22.8608 26.4664 26.5754 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 ( 1123 PWs) bands (ev): -68.4594 -68.4594 -36.9223 -36.9200 -24.8845 -24.8746 -24.7946 -24.7939 5.7829 5.9049 10.0352 10.0547 13.0949 13.1354 13.5496 13.5898 15.0071 15.0943 17.1996 17.3252 18.5325 18.7346 20.2592 20.3486 21.1030 21.4780 27.4543 27.5063 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 ( 1129 PWs) bands (ev): -68.4585 -68.4585 -36.9273 -36.9237 -24.8984 -24.8831 -24.8089 -24.8070 5.9587 6.1504 10.1710 10.2186 13.1833 13.2896 13.9869 14.0559 14.9488 15.3860 16.6642 17.2512 17.9776 18.0150 19.5785 19.8098 20.7057 21.3007 28.6767 28.7327 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1111 0.4491-0.6351 ( 1134 PWs) bands (ev): -68.4583 -68.4583 -36.9290 -36.9240 -24.8992 -24.8733 -24.8220 -24.8153 5.9703 6.2424 10.6152 10.6966 12.9159 13.1256 13.7649 13.9891 14.5252 15.0227 16.4920 16.9661 17.8110 18.0536 19.7841 20.2402 20.9920 21.6869 29.0033 29.1293 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1111 0.4491-0.4990 ( 1129 PWs) bands (ev): -68.4589 -68.4589 -36.9263 -36.9211 -24.8956 -24.8672 -24.8120 -24.8032 5.8248 6.1057 11.1419 11.2704 12.0224 12.2026 13.4464 13.6829 14.6900 15.0965 16.4468 16.8673 18.1415 18.3514 20.3322 20.8899 21.6351 22.1633 27.6317 27.7264 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1111 0.4491-0.3629 ( 1133 PWs) bands (ev): -68.4600 -68.4600 -36.9205 -36.9165 -24.8906 -24.8721 -24.7788 -24.7755 5.5716 5.7774 11.3008 11.4222 11.7474 11.8317 12.6658 12.7880 15.7285 16.1021 16.6530 17.0863 17.7803 18.2040 21.1746 21.5267 22.1936 22.5615 25.8858 25.9400 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 ( 1130 PWs) bands (ev): -68.4605 -68.4605 -36.9174 -36.9147 -24.8930 -24.8818 -24.7569 -24.7562 5.4464 5.5780 11.5465 11.5751 11.7686 11.8394 12.2672 12.2809 16.2285 16.4639 17.0682 17.0715 17.6293 18.0121 21.6847 21.9101 22.0912 22.2601 24.7830 24.8018 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0015 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1111-0.5774 0.4082 ( 1133 PWs) bands (ev): -68.4600 -68.4600 -36.9205 -36.9165 -24.8906 -24.8721 -24.7788 -24.7755 5.5716 5.7774 11.3008 11.4222 11.7474 11.8317 12.6658 12.7880 15.7285 16.1021 16.6530 17.0863 17.7803 18.2040 21.1746 21.5267 22.1936 22.5615 25.8858 25.9400 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 ( 1128 PWs) bands (ev): -68.4592 -68.4592 -36.9244 -36.9200 -24.8900 -24.8682 -24.8037 -24.7983 5.7762 6.0122 10.6727 10.7583 12.2950 12.3803 13.4449 13.5912 15.2238 15.4686 16.5917 17.1016 17.8890 18.2480 20.3110 20.7002 21.8248 22.3336 27.5410 27.6280 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1111-0.5774 0.6804 ( 1129 PWs) bands (ev): -68.4585 -68.4585 -36.9273 -36.9237 -24.8984 -24.8831 -24.8089 -24.8070 5.9587 6.1504 10.1710 10.2186 13.1833 13.2896 13.9869 14.0559 14.9488 15.3860 16.6642 17.2512 17.9776 18.0150 19.5785 19.8098 20.7057 21.3007 28.6767 28.7327 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 ( 1134 PWs) bands (ev): -68.4583 -68.4583 -36.9281 -36.9255 -24.9045 -24.8931 -24.8077 -24.8068 6.0367 6.1810 9.9877 10.0170 13.7152 13.9419 14.1342 14.1524 14.8413 15.1844 17.0509 17.3531 17.7286 18.0931 19.4546 19.5574 19.9796 20.3033 29.2831 29.3032 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2222 0.3849-0.2722 ( 1125 PWs) bands (ev): -68.4604 -68.4604 -36.9180 -36.9148 -24.8754 -24.8611 -24.7789 -24.7775 5.5085 5.6714 10.5755 10.5917 12.2617 12.4133 12.7925 12.8221 15.6013 15.6798 17.0678 17.1262 18.3843 18.4110 21.2668 21.3427 22.3956 22.8602 26.2694 26.3088 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 ( 1127 PWs) bands (ev): -68.4615 -68.4615 -36.9128 -36.9098 -24.8594 -24.8450 -24.7663 -24.7632 5.2507 5.3986 10.7608 10.8241 11.8529 11.9397 12.4920 12.5620 15.4799 15.6734 17.0193 17.0700 19.0457 19.1202 21.6759 21.9118 23.2508 23.6612 25.7616 25.8307 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 ( 1131 PWs) bands (ev): -68.4619 -68.4619 -36.9109 -36.9076 -24.8527 -24.8357 -24.7632 -24.7592 5.1438 5.2997 10.9871 11.0240 11.7075 11.7271 12.2652 12.2976 15.4497 15.7110 17.0211 17.0336 19.2406 19.3207 21.8753 22.1140 23.6726 24.0241 25.8349 25.8675 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 ( 1128 PWs) bands (ev): -68.4592 -68.4592 -36.9244 -36.9200 -24.8900 -24.8682 -24.8037 -24.7983 5.7762 6.0122 10.6727 10.7583 12.2950 12.3803 13.4449 13.5912 15.2238 15.4686 16.5917 17.1016 17.8890 18.2480 20.3110 20.7002 21.8248 22.3336 27.5410 27.6280 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2222 0.3849-0.6804 ( 1131 PWs) bands (ev): -68.4584 -68.4584 -36.9287 -36.9232 -24.8949 -24.8641 -24.8277 -24.8177 5.9382 6.2380 10.9981 11.1463 12.2350 12.3411 13.7978 13.9608 14.6736 15.2078 16.3568 16.7979 17.9659 17.9923 19.8883 20.1988 21.5327 22.2011 28.9499 29.0068 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2222-0.6415 0.0907 ( 1131 PWs) bands (ev): -68.4595 -68.4595 -36.9230 -36.9186 -24.8952 -24.8740 -24.7890 -24.7851 5.6808 5.9102 11.1002 11.1533 12.2040 12.4037 12.7336 12.8280 15.4748 15.8649 16.6002 16.9527 17.8629 18.0640 21.2175 21.4092 21.8777 21.8874 26.3579 26.3879 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 ( 1133 PWs) bands (ev): -68.4600 -68.4600 -36.9205 -36.9165 -24.8906 -24.8721 -24.7788 -24.7755 5.5716 5.7774 11.3008 11.4222 11.7474 11.8317 12.6658 12.7880 15.7285 16.1021 16.6530 17.0863 17.7803 18.2040 21.1746 21.5267 22.1936 22.5615 25.8858 25.9400 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 ( 1132 PWs) bands (ev): -68.4601 -68.4601 -36.9202 -36.9158 -24.8854 -24.8625 -24.7844 -24.7789 5.5491 5.7768 11.4569 11.4907 11.6398 11.8107 12.5299 12.6399 15.7824 15.7838 16.4852 16.5955 18.4017 18.8453 20.9260 21.2913 22.5746 22.9475 26.4382 26.4679 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 ( 1128 PWs) bands (ev): -68.4598 -68.4598 -36.9217 -36.9171 -24.8838 -24.8586 -24.7969 -24.7890 5.6312 5.8761 11.1574 11.3306 11.6900 11.7177 13.0047 13.1904 15.3780 15.6536 16.3593 16.7535 18.4725 18.8748 20.5209 20.9020 22.5365 22.9701 27.4193 27.4923 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2222-0.6415 0.6351 ( 1128 PWs) bands (ev): -68.4592 -68.4592 -36.9244 -36.9200 -24.8900 -24.8682 -24.8037 -24.7983 5.7762 6.0122 10.6727 10.7583 12.2950 12.3803 13.4449 13.5912 15.2238 15.4686 16.5917 17.1016 17.8890 18.2480 20.3110 20.7002 21.8248 22.3336 27.5410 27.6280 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2222-0.6415-0.4536 ( 1131 PWs) bands (ev): -68.4586 -68.4586 -36.9272 -36.9228 -24.8987 -24.8763 -24.8112 -24.8061 5.9094 6.1464 10.4688 10.5208 13.1428 13.2355 13.5508 13.6115 14.8819 14.9819 16.6833 17.0922 17.8880 17.9783 20.4401 20.4441 21.0162 21.2544 28.2535 28.2640 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2222-0.6415-0.3175 ( 1134 PWs) bands (ev): -68.4583 -68.4583 -36.9290 -36.9240 -24.8992 -24.8733 -24.8220 -24.8153 5.9703 6.2424 10.6152 10.6966 12.9159 13.1256 13.7649 13.9891 14.5252 15.0227 16.4920 16.9661 17.8110 18.0536 19.7841 20.2402 20.9920 21.6869 29.0033 29.1293 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2222-0.6415-0.1814 ( 1131 PWs) bands (ev): -68.4584 -68.4584 -36.9287 -36.9232 -24.8949 -24.8641 -24.8277 -24.8177 5.9382 6.2380 10.9981 11.1463 12.2350 12.3411 13.7978 13.9608 14.6736 15.2078 16.3568 16.7979 17.9659 17.9923 19.8883 20.1988 21.5327 22.2011 28.9499 29.0068 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2222-0.6415-0.0454 ( 1129 PWs) bands (ev): -68.4589 -68.4589 -36.9263 -36.9211 -24.8956 -24.8672 -24.8120 -24.8032 5.8248 6.1057 11.1419 11.2704 12.0224 12.2026 13.4464 13.6829 14.6900 15.0965 16.4468 16.8673 18.1415 18.3514 20.3322 20.8899 21.6351 22.1633 27.6317 27.7264 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3333-0.5774 0.0000 ( 1131 PWs) bands (ev): -68.4589 -68.4589 -36.9263 -36.9211 -24.8966 -24.8658 -24.8130 -24.8027 5.8241 6.1054 11.0030 11.0735 12.5602 12.8913 13.0319 13.2279 14.6491 15.0647 16.1354 16.5654 18.7962 18.9128 20.1101 20.7417 21.5881 21.9780 28.1793 28.2218 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3333-0.5774 0.1361 ( 1129 PWs) bands (ev): -68.4589 -68.4589 -36.9263 -36.9211 -24.8956 -24.8672 -24.8120 -24.8032 5.8248 6.1057 11.1419 11.2704 12.0224 12.2026 13.4464 13.6829 14.6900 15.0965 16.4468 16.8673 18.1415 18.3514 20.3322 20.8899 21.6351 22.1633 27.6317 27.7264 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 the Fermi energy is 17.5412 ev ! total energy = -212.14555440 Ry Harris-Foulkes estimate = -212.14555439 Ry estimated scf accuracy < 1.9E-09 Ry The total energy is the sum of the following terms: one-electron contribution = -48.49944358 Ry hartree contribution = 34.49248702 Ry xc contribution = -42.80006717 Ry ewald contribution = -155.33852995 Ry smearing contrib. (-TS) = -0.00000072 Ry convergence has been achieved in 9 iterations Writing output data file OsC.save init_run : 3.71s CPU 15.37s WALL ( 1 calls) electrons : 39.09s CPU 41.59s WALL ( 1 calls) Called by init_run: wfcinit : 1.23s CPU 1.98s WALL ( 1 calls) potinit : 0.22s CPU 1.44s WALL ( 1 calls) Called by electrons: c_bands : 33.06s CPU 33.65s WALL ( 9 calls) sum_band : 5.25s CPU 5.53s WALL ( 9 calls) v_of_rho : 0.21s CPU 0.87s WALL ( 10 calls) v_h : 0.04s CPU 0.04s WALL ( 10 calls) v_xc : 0.18s CPU 0.47s WALL ( 10 calls) newd : 0.49s CPU 0.81s WALL ( 10 calls) mix_rho : 0.09s CPU 1.06s WALL ( 9 calls) Called by c_bands: init_us_2 : 0.03s CPU 0.10s WALL ( 1615 calls) cegterg : 31.93s CPU 32.01s WALL ( 765 calls) Called by sum_band: sum_band:bec : 0.21s CPU 0.49s WALL ( 765 calls) addusdens : 0.13s CPU 0.13s WALL ( 9 calls) Called by *egterg: h_psi : 19.45s CPU 20.67s WALL ( 2475 calls) s_psi : 1.04s CPU 1.28s WALL ( 2475 calls) g_psi : 0.01s CPU 0.02s WALL ( 1625 calls) cdiaghg : 6.26s CPU 6.15s WALL ( 2390 calls) cegterg:over : 2.43s CPU 1.98s WALL ( 1625 calls) cegterg:upda : 0.07s CPU 0.16s WALL ( 1625 calls) cegterg:last : 0.01s CPU 0.10s WALL ( 765 calls) Called by h_psi: h_psi:vloc : 16.93s CPU 17.75s WALL ( 2475 calls) h_psi:vnl : 2.51s CPU 2.89s WALL ( 2475 calls) add_vuspsi : 0.27s CPU 0.84s WALL ( 2475 calls) General routines calbec : 3.13s CPU 2.55s WALL ( 3240 calls) fft : 0.29s CPU 0.98s WALL ( 294 calls) ffts : 0.05s CPU 0.15s WALL ( 76 calls) fftw : 20.03s CPU 20.64s WALL ( 249452 calls) interpolate : 0.09s CPU 0.21s WALL ( 76 calls) Parallel routines fft_scatter : 14.57s CPU 14.41s WALL ( 249822 calls) PWSCF : 0m52.15s CPU 1m25.53s WALL This run was terminated on: 16:54:43 27Aug2015 =------------------------------------------------------------------------------= JOB DONE. =------------------------------------------------------------------------------=