Program PWSCF v.5.1.1 starts on 27Aug2015 at 1:48:41 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 Au.rel-pbe-n-rrkjus_psl.1.0.0.UPF: wavefunction(s) 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 26 11 3 640 168 29 Max 27 12 4 647 182 33 Sum 1285 547 163 30923 8363 1459 bravais-lattice index = 14 lattice parameter (alat) = 6.6678 a.u. unit-cell volume = 209.6226 (a.u.)^3 number of atoms/cell = 2 number of atomic types = 2 number of electrons = 16.00 number of Kohn-Sham states= 24 kinetic-energy cutoff = 44.0000 Ry charge density cutoff = 424.0000 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)= 6.667828 celldm(2)= 1.000000 celldm(3)= 1.000000 celldm(4)= 0.500000 celldm(5)= 0.500000 celldm(6)= 0.500000 crystal axes: (cart. coord. in units of alat) a(1) = ( 1.000000 0.000000 0.000000 ) a(2) = ( 0.500000 0.866025 0.000000 ) a(3) = ( 0.500000 0.288675 0.816497 ) reciprocal axes: (cart. coord. in units 2 pi/alat) b(1) = ( 1.000000 -0.577350 -0.408248 ) b(2) = ( 0.000000 1.154701 -0.408248 ) b(3) = ( 0.000000 0.000000 1.224745 ) PseudoPot. # 1 for N read from file: /home/autes/Pseudo/N.rel-pbe-n-rrkjus_psl.1.0.0.UPF MD5 check sum: e87e56825df8daeb07642eb4d268bcfd Pseudo is Ultrasoft + core correction, Zval = 5.0 Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9656 Using radial grid of 1085 points, 6 beta functions with: l(1) = 0 l(2) = 0 l(3) = 1 l(4) = 1 l(5) = 1 l(6) = 1 Q(r) pseudized with 0 coefficients PseudoPot. # 2 for Au read from file: /home/autes/Pseudo/Au.rel-pbe-n-rrkjus_psl.1.0.0.UPF MD5 check sum: d39daeb1f194fdf5670f47ad6d8ea3dd Pseudo is Ultrasoft + core correction, Zval = 11.0 Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9656 Using radial grid of 1279 points, 10 beta functions with: l(1) = 0 l(2) = 0 l(3) = 1 l(4) = 1 l(5) = 1 l(6) = 1 l(7) = 2 l(8) = 2 l(9) = 2 l(10) = 2 Q(r) pseudized with 0 coefficients atomic species valence mass pseudopotential N 5.00 14.00670 N( 1.00) Au 11.00 196.96660 Au( 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: 30923 G-vectors FFT dimensions: ( 45, 45, 45) Smooth grid: 8363 G-vectors FFT dimensions: ( 30, 30, 30) Largest allocated arrays est. size (Mb) dimensions Kohn-Sham Wavefunctions 0.02 Mb ( 54, 24) NL pseudopotentials 0.02 Mb ( 27, 48) Each V/rho on FFT grid 0.03 Mb ( 2025) Each G-vector array 0.00 Mb ( 645) G-vector shells 0.00 Mb ( 246) Largest temporary arrays est. size (Mb) dimensions Auxiliary wavefunctions 0.08 Mb ( 54, 96) Each subspace H/S matrix 0.14 Mb ( 96, 96) Each matrix 0.04 Mb ( 48, 2, 24) Arrays for rho mixing 0.25 Mb ( 2025, 8) Initial potential from superposition of free atoms starting charge 15.99988, renormalised to 16.00000 Starting wfc are 26 randomized atomic wfcs total cpu time spent up to now is 39.3 secs per-process dynamical memory: 28.0 Mb Self-consistent Calculation iteration # 1 ecut= 44.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 1.00E-02, avg # of iterations = 4.6 total cpu time spent up to now is 46.2 secs total energy = -105.08425318 Ry Harris-Foulkes estimate = -105.45919194 Ry estimated scf accuracy < 0.81916082 Ry iteration # 2 ecut= 44.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 5.12E-03, avg # of iterations = 1.9 total cpu time spent up to now is 49.9 secs total energy = -105.28765814 Ry Harris-Foulkes estimate = -105.32606610 Ry estimated scf accuracy < 0.11418196 Ry iteration # 3 ecut= 44.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 7.14E-04, avg # of iterations = 2.2 total cpu time spent up to now is 53.4 secs total energy = -105.30701746 Ry Harris-Foulkes estimate = -105.30841372 Ry estimated scf accuracy < 0.00502599 Ry iteration # 4 ecut= 44.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 3.14E-05, avg # of iterations = 4.1 total cpu time spent up to now is 59.5 secs total energy = -105.30927383 Ry Harris-Foulkes estimate = -105.30982376 Ry estimated scf accuracy < 0.00172257 Ry iteration # 5 ecut= 44.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 1.08E-05, avg # of iterations = 1.2 total cpu time spent up to now is 62.4 secs total energy = -105.30931692 Ry Harris-Foulkes estimate = -105.30950258 Ry estimated scf accuracy < 0.00049420 Ry iteration # 6 ecut= 44.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 3.09E-06, avg # of iterations = 2.3 total cpu time spent up to now is 66.1 secs total energy = -105.30938768 Ry Harris-Foulkes estimate = -105.30942913 Ry estimated scf accuracy < 0.00010762 Ry iteration # 7 ecut= 44.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 6.73E-07, avg # of iterations = 1.3 total cpu time spent up to now is 69.1 secs total energy = -105.30940529 Ry Harris-Foulkes estimate = -105.30940381 Ry estimated scf accuracy < 0.00000272 Ry iteration # 8 ecut= 44.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 1.70E-08, avg # of iterations = 4.0 total cpu time spent up to now is 74.5 secs total energy = -105.30940495 Ry Harris-Foulkes estimate = -105.30940898 Ry estimated scf accuracy < 0.00000862 Ry iteration # 9 ecut= 44.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 1.70E-08, avg # of iterations = 3.0 total cpu time spent up to now is 79.0 secs total energy = -105.30940720 Ry Harris-Foulkes estimate = -105.30940702 Ry estimated scf accuracy < 0.00000037 Ry iteration # 10 ecut= 44.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 2.28E-09, avg # of iterations = 1.4 total cpu time spent up to now is 82.1 secs total energy = -105.30940732 Ry Harris-Foulkes estimate = -105.30940722 Ry estimated scf accuracy < 0.00000011 Ry iteration # 11 ecut= 44.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 7.00E-10, avg # of iterations = 2.4 total cpu time spent up to now is 85.8 secs End of self-consistent calculation k = 0.0000 0.0000 0.0000 ( 1037 PWs) bands (ev): -5.6258 -5.6258 2.8908 2.8908 2.8908 2.8908 3.5378 3.5378 5.8073 5.8073 5.8073 5.8073 9.6095 9.6095 11.4337 11.4337 11.4337 11.4337 11.7778 11.7778 20.0986 20.0986 22.1994 22.1994 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.1361 ( 1007 PWs) bands (ev): -5.5389 -5.5389 2.8904 2.8927 2.8927 2.9887 3.5657 3.5657 5.7060 5.7461 5.7461 5.9347 9.7495 9.7495 11.2211 11.3270 11.3270 11.4166 11.6511 11.6511 19.7325 19.7325 21.4813 21.4815 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.8091 0.8091 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.0000 0.2722 ( 1019 PWs) bands (ev): -5.3187 -5.3187 2.9488 2.9488 2.9662 3.1282 3.7010 3.7010 5.6203 5.6203 5.7087 6.0933 9.2909 9.2909 10.8283 11.1478 11.2370 11.2370 11.8239 11.8239 18.4051 18.4051 21.3598 21.3598 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 ( 1044 PWs) bands (ev): -5.0705 -5.0705 3.0618 3.2099 3.2399 3.2399 3.8851 3.8851 5.5095 5.5095 5.9075 6.2902 8.0585 8.0585 10.3687 10.6855 10.7819 10.7819 12.8307 12.8307 17.3061 17.3061 21.5396 21.5396 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.0000 0.5443 ( 1038 PWs) bands (ev): -4.9118 -4.9118 3.1427 3.2011 3.7689 3.7689 4.0032 4.0032 5.3037 5.3037 6.2254 6.3938 7.0632 7.0632 10.0890 10.2308 10.4219 10.4219 13.5592 13.5592 16.8433 16.8433 21.6183 21.6183 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.1283-0.0454 ( 1007 PWs) bands (ev): -5.5389 -5.5389 2.8904 2.8927 2.8927 2.9887 3.5657 3.5657 5.7060 5.7461 5.7461 5.9347 9.7495 9.7495 11.2211 11.3270 11.3270 11.4166 11.6511 11.6511 19.7325 19.7325 21.4814 21.4815 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.8091 0.8091 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.1283 0.0907 ( 1006 PWs) bands (ev): -5.5100 -5.5100 2.8271 2.8271 3.0164 3.0164 3.5867 3.5867 5.6542 5.6542 5.8927 5.8927 9.8320 9.8320 11.0934 11.0934 11.3505 11.3505 11.6918 11.6918 19.7696 19.7696 21.4125 21.4127 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0098 0.0098 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.1283 0.2268 ( 1018 PWs) bands (ev): -5.3383 -5.3305 2.8060 2.8152 3.1148 3.1854 3.7057 3.7204 5.5295 5.5731 5.8356 6.0544 9.5766 9.6696 10.6244 10.8623 11.0250 11.1003 11.9567 11.9891 18.8823 18.9493 20.9633 21.1888 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9993 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 ( 1031 PWs) bands (ev): -5.1065 -5.0854 2.9463 2.9797 3.2864 3.3168 3.9008 3.9122 5.4327 5.5680 5.8856 6.2450 8.4510 8.5434 10.1718 10.4321 10.5765 10.8077 12.8494 12.9345 17.7692 17.8149 20.9041 21.0981 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.1283 0.4990 ( 1030 PWs) bands (ev): -4.9258 -4.8921 3.1184 3.2363 3.5561 3.6922 4.0441 4.0567 5.3669 5.4434 6.1501 6.3855 7.2530 7.3152 9.8075 10.0208 10.2135 10.3806 13.7805 13.8693 17.0813 17.1251 20.8215 20.9554 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0561 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.1283-0.5897 ( 1040 PWs) bands (ev): -4.8766 -4.8376 3.2097 3.2129 3.8352 3.9704 4.0641 4.1289 5.1876 5.2672 6.3354 6.3784 6.8015 7.0439 9.6448 9.7816 10.2295 10.2590 14.0729 14.1668 16.9251 16.9598 20.6638 20.7875 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9999 0.2852 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.1283-0.4536 ( 1038 PWs) bands (ev): -4.9782 -4.9446 3.1291 3.2471 3.3947 3.5009 3.9571 4.0049 5.3946 5.4662 6.0656 6.3588 7.6209 7.7041 9.7994 9.8154 10.5676 10.6952 13.5314 13.6274 17.2666 17.3087 20.4479 20.6229 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0979 0.0323 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.1283-0.3175 ( 1035 PWs) bands (ev): -5.1887 -5.1679 2.9479 3.0404 3.0707 3.2478 3.7905 3.8397 5.4569 5.6021 5.8096 6.2015 8.8894 8.9711 10.1741 10.2052 11.0448 11.1794 12.5071 12.5999 18.1268 18.2159 20.3082 20.6162 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 ( 1019 PWs) bands (ev): -5.4115 -5.4037 2.8431 2.9154 2.9645 3.1064 3.6283 3.6590 5.5797 5.7102 5.7194 6.0294 9.6958 9.7396 10.7352 10.8665 11.3447 11.4650 11.7161 11.7540 19.1278 19.2831 20.6636 21.0905 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9955 0.8977 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 ( 1019 PWs) bands (ev): -5.3187 -5.3187 2.9488 2.9488 2.9662 3.1282 3.7010 3.7010 5.6203 5.6203 5.7087 6.0933 9.2909 9.2909 10.8283 11.1478 11.2370 11.2370 11.8239 11.8239 18.4051 18.4051 21.3598 21.3598 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 ( 1018 PWs) bands (ev): -5.3383 -5.3305 2.8060 2.8152 3.1148 3.1854 3.7057 3.7204 5.5295 5.5731 5.8356 6.0544 9.5766 9.6696 10.6244 10.8623 11.0250 11.1003 11.9567 11.9891 18.8823 18.9493 20.9633 21.1888 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9993 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 ( 1010 PWs) bands (ev): -5.2174 -5.2174 2.6896 2.6896 3.3513 3.3513 3.8621 3.8621 5.4287 5.4287 6.0205 6.0205 9.6645 9.6646 10.2859 10.2859 10.6534 10.6534 12.3305 12.3305 18.7715 18.7715 21.1012 21.1012 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9995 0.9995 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 ( 1033 PWs) bands (ev): -5.0351 -5.0138 2.7297 2.7461 3.5507 3.5528 4.0653 4.0989 5.3246 5.4815 6.0144 6.2129 8.7088 8.9930 9.5925 9.9079 10.0963 10.3468 13.1642 13.2543 18.1492 18.1696 20.6037 20.7004 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 k = 0.0000 0.2566 0.4536 ( 1033 PWs) bands (ev): -4.8728 -4.8254 2.9407 3.0594 3.6492 3.8267 4.2174 4.3013 5.3567 5.6315 6.1179 6.3519 7.5148 7.5836 9.1596 9.5042 9.7620 9.9472 14.3018 14.4015 17.5503 17.5799 19.9280 19.9736 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.6285 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.2566-0.6351 ( 1032 PWs) bands (ev): -4.8038 -4.7385 3.1450 3.2824 3.8949 4.1335 4.3131 4.4034 5.1825 5.3251 6.2761 6.3712 6.7613 7.1008 8.7866 9.2043 9.7331 9.8628 15.0590 15.1432 17.1880 17.2151 19.4500 19.5420 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9339 0.0010 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.2566-0.4990 ( 1036 PWs) bands (ev): -4.8548 -4.7899 3.2574 3.2680 3.7322 3.9143 4.1566 4.1847 5.2034 5.3064 6.2278 6.3280 7.1855 7.7060 8.6645 8.8636 10.1216 10.3447 14.7361 14.8372 17.5474 17.5549 18.9978 19.0360 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 ( 1035 PWs) bands (ev): -5.0048 -4.9582 3.1665 3.2113 3.2549 3.4047 3.9577 4.0145 5.3367 5.4904 6.0298 6.3283 8.3352 8.3882 9.0501 9.1899 10.6545 10.8645 13.6488 13.7588 18.1340 18.3217 18.8743 19.1482 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 ( 1035 PWs) bands (ev): -5.1887 -5.1679 2.9479 3.0404 3.0707 3.2478 3.7905 3.8397 5.4569 5.6021 5.8096 6.2015 8.8894 8.9711 10.1741 10.2052 11.0448 11.1794 12.5071 12.5999 18.1268 18.2159 20.3082 20.6162 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 ( 1044 PWs) bands (ev): -5.0705 -5.0705 3.0618 3.2099 3.2399 3.2399 3.8851 3.8851 5.5095 5.5095 5.9075 6.2902 8.0585 8.0585 10.3687 10.6855 10.7819 10.7819 12.8307 12.8307 17.3061 17.3061 21.5396 21.5396 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.3849 0.0000 ( 1031 PWs) bands (ev): -5.1065 -5.0854 2.9463 2.9797 3.2864 3.3168 3.9008 3.9122 5.4327 5.5680 5.8856 6.2450 8.4510 8.5434 10.1718 10.4321 10.5765 10.8077 12.8494 12.9345 17.7692 17.8149 20.9041 21.0981 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 ( 1033 PWs) bands (ev): -5.0351 -5.0138 2.7297 2.7461 3.5507 3.5528 4.0653 4.0989 5.3246 5.4815 6.0144 6.2129 8.7088 8.9930 9.5925 9.9079 10.0963 10.3468 13.1642 13.2543 18.1492 18.1696 20.6037 20.7004 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 k = 0.0000 0.3849 0.2722 ( 1030 PWs) bands (ev): -4.8909 -4.8909 2.6423 2.6423 3.8598 3.8598 4.3235 4.3235 5.3584 5.3584 6.2040 6.2040 8.6077 8.6077 9.2889 9.2889 9.5892 9.5892 13.7549 13.7549 17.8216 17.8216 21.2380 21.2380 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.3849 0.4082 ( 1039 PWs) bands (ev): -4.7777 -4.7432 2.7295 2.8006 4.0001 4.1592 4.4455 4.6276 5.3145 5.7153 6.2235 6.3512 7.5735 7.8717 8.5572 8.9069 9.1499 9.3614 14.6988 14.7841 17.4232 17.4279 20.1797 20.2936 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.3849-0.6804 ( 1034 PWs) bands (ev): -4.7267 -4.6607 2.9372 3.1197 4.0775 4.4379 4.4482 4.8085 5.3566 5.6018 6.1668 6.4191 6.9402 6.9799 8.1535 8.7863 9.1277 9.2690 15.8045 15.8619 17.0039 17.0045 19.3181 19.5767 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.3849-0.5443 ( 1031 PWs) bands (ev): -4.7571 -4.6789 3.1412 3.2910 4.1287 4.3798 4.4927 4.6302 4.8793 5.2775 5.9531 6.3320 7.0788 7.5577 7.9855 8.4464 9.5279 9.7864 15.8623 15.9187 17.1899 17.2686 18.5889 18.8922 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.2201 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.3849-0.4082 ( 1036 PWs) bands (ev): -4.8548 -4.7899 3.2574 3.2680 3.7322 3.9143 4.1566 4.1847 5.2034 5.3064 6.2278 6.3280 7.1855 7.7060 8.6645 8.8636 10.1216 10.3447 14.7361 14.8372 17.5474 17.5549 18.9978 19.0360 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 ( 1038 PWs) bands (ev): -4.9782 -4.9446 3.1291 3.2471 3.3947 3.5009 3.9571 4.0049 5.3946 5.4662 6.0656 6.3588 7.6209 7.7041 9.7994 9.8154 10.5676 10.6952 13.5314 13.6274 17.2666 17.3087 20.4479 20.6229 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0979 0.0323 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.5132-0.1814 ( 1038 PWs) bands (ev): -4.9118 -4.9118 3.1427 3.2011 3.7689 3.7689 4.0032 4.0032 5.3037 5.3037 6.2254 6.3938 7.0632 7.0632 10.0890 10.2308 10.4219 10.4219 13.5592 13.5592 16.8433 16.8433 21.6183 21.6183 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.5132-0.0454 ( 1030 PWs) bands (ev): -4.9258 -4.8921 3.1184 3.2363 3.5561 3.6922 4.0441 4.0567 5.3669 5.4434 6.1501 6.3855 7.2530 7.3152 9.8075 10.0208 10.2135 10.3806 13.7805 13.8693 17.0813 17.1251 20.8215 20.9554 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0561 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.5132 0.0907 ( 1033 PWs) bands (ev): -4.8728 -4.8254 2.9407 3.0594 3.6492 3.8267 4.2174 4.3013 5.3567 5.6315 6.1179 6.3519 7.5148 7.5836 9.1596 9.5042 9.7620 9.9472 14.3018 14.4015 17.5503 17.5799 19.9280 19.9736 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.6285 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.5132 0.2268 ( 1039 PWs) bands (ev): -4.7777 -4.7432 2.7295 2.8006 4.0001 4.1592 4.4455 4.6276 5.3145 5.7153 6.2235 6.3512 7.5735 7.8717 8.5572 8.9069 9.1499 9.3614 14.6988 14.7841 17.4232 17.4279 20.1797 20.2936 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.5132 0.3629 ( 1034 PWs) bands (ev): -4.6856 -4.6856 2.6821 2.6821 4.4216 4.4216 4.6504 4.6504 5.5916 5.5916 6.4562 6.4562 7.4396 7.4396 8.5108 8.5108 8.6559 8.6559 15.2167 15.2167 17.0106 17.0106 20.4579 20.4579 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.5132-0.7258 ( 1033 PWs) bands (ev): -4.6797 -4.6398 2.7436 2.8416 4.3141 4.5742 4.5978 4.9350 5.3401 5.9820 6.4196 6.5816 6.7293 7.2208 8.0412 8.4740 8.7225 8.7997 15.7935 15.8685 16.7205 16.7219 20.0007 20.1663 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 ( 1034 PWs) bands (ev): -4.7267 -4.6607 2.9372 3.1197 4.0775 4.4379 4.4482 4.8085 5.3566 5.6018 6.1668 6.4191 6.9402 6.9799 8.1535 8.7863 9.1277 9.2690 15.8045 15.8619 17.0039 17.0045 19.3181 19.5767 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.5132-0.4536 ( 1032 PWs) bands (ev): -4.8038 -4.7385 3.1450 3.2824 3.8949 4.1335 4.3131 4.4034 5.1825 5.3251 6.2761 6.3712 6.7613 7.1008 8.7866 9.2043 9.7331 9.8628 15.0590 15.1432 17.1880 17.2151 19.4500 19.5420 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9339 0.0010 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.5132-0.3175 ( 1040 PWs) bands (ev): -4.8766 -4.8376 3.2097 3.2129 3.8352 3.9704 4.0641 4.1289 5.1876 5.2672 6.3354 6.3784 6.8015 7.0439 9.6448 9.7816 10.2295 10.2590 14.0729 14.1668 16.9251 16.9598 20.6638 20.7875 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9999 0.2852 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1111 0.1925-0.1361 ( 1018 PWs) bands (ev): -5.3383 -5.3305 2.8060 2.8152 3.1148 3.1854 3.7057 3.7204 5.5295 5.5731 5.8356 6.0544 9.5766 9.6696 10.6244 10.8623 11.0250 11.1003 11.9567 11.9891 18.8823 18.9493 20.9633 21.1888 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9993 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 ( 1019 PWs) bands (ev): -5.4115 -5.4037 2.8431 2.9154 2.9645 3.1064 3.6283 3.6590 5.5797 5.7102 5.7194 6.0294 9.6958 9.7396 10.7352 10.8665 11.3447 11.4650 11.7161 11.7540 19.1278 19.2831 20.6636 21.0905 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9955 0.8977 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 ( 1030 PWs) bands (ev): -5.1611 -5.1387 2.8286 2.8417 3.2734 3.3546 3.8647 3.9086 5.3915 5.5475 5.8872 6.1869 9.0672 9.2800 9.8649 9.9608 10.7515 10.9637 12.6678 12.7709 18.4330 18.5399 20.0516 20.3630 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0009 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 ( 1034 PWs) bands (ev): -4.9656 -4.9217 3.0283 3.1059 3.4256 3.5332 4.0416 4.1351 5.3217 5.5544 6.0457 6.3302 7.9887 8.1110 9.2360 9.4419 10.2915 10.6199 13.7783 13.8944 17.8081 17.8645 19.6176 19.7579 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 ( 1042 PWs) bands (ev): -4.8421 -4.7830 3.1981 3.2965 3.7324 3.8896 4.2127 4.3371 5.1636 5.4155 6.2622 6.4048 6.8680 7.2524 8.9727 9.3597 9.8251 10.2201 14.6673 14.7703 17.2356 17.2774 19.6768 19.7740 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0161 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1111 0.3208-0.1814 ( 1031 PWs) bands (ev): -5.1065 -5.0854 2.9463 2.9797 3.2864 3.3168 3.9008 3.9122 5.4327 5.5680 5.8856 6.2450 8.4510 8.5434 10.1718 10.4321 10.5765 10.8077 12.8494 12.9345 17.7692 17.8149 20.9041 21.0981 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1111 0.3208-0.0454 ( 1035 PWs) bands (ev): -5.1887 -5.1679 2.9479 3.0404 3.0707 3.2478 3.7905 3.8397 5.4569 5.6021 5.8096 6.2015 8.8894 8.9711 10.1741 10.2052 11.0448 11.1794 12.5071 12.5999 18.1268 18.2159 20.3082 20.6162 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 ( 1030 PWs) bands (ev): -5.1611 -5.1387 2.8286 2.8417 3.2734 3.3546 3.8647 3.9086 5.3915 5.5475 5.8872 6.1869 9.0672 9.2800 9.8649 9.9608 10.7515 10.9637 12.6678 12.7709 18.4330 18.5399 20.0516 20.3630 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0009 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 ( 1033 PWs) bands (ev): -5.0351 -5.0138 2.7297 2.7461 3.5507 3.5528 4.0653 4.0989 5.3246 5.4815 6.0144 6.2129 8.7088 8.9930 9.5925 9.9079 10.0963 10.3468 13.1642 13.2543 18.1492 18.1696 20.6037 20.7004 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 k = 0.1111 0.3208 0.3629 ( 1032 PWs) bands (ev): -4.8838 -4.8434 2.8126 2.8786 3.6973 3.7992 4.2539 4.4056 5.2557 5.6337 6.1004 6.3113 8.0447 8.2754 8.8388 9.0673 9.6464 10.1214 14.1220 14.2411 17.8559 17.8636 19.8334 19.9712 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9999 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1111 0.3208-0.7258 ( 1042 PWs) bands (ev): -4.7770 -4.7112 3.0233 3.2302 3.7440 4.0361 4.4519 4.6745 5.1726 5.7255 6.2310 6.3820 7.0164 7.4668 8.2466 8.7514 9.2817 9.8745 15.2635 15.3585 17.4909 17.5253 19.2255 19.4470 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0004 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1111 0.3208-0.5897 ( 1035 PWs) bands (ev): -4.7569 -4.6790 3.1898 3.3893 3.9332 4.0611 4.5792 4.7148 4.9084 5.5249 6.0361 6.4302 6.9298 7.3432 8.0243 8.5600 9.3454 9.8936 15.7780 15.8360 17.3536 17.4227 18.7590 19.0676 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1111 0.3208-0.4536 ( 1034 PWs) bands (ev): -4.8296 -4.7608 3.2001 3.3765 3.5689 3.7932 4.2910 4.4832 5.1110 5.4781 6.2065 6.3327 7.3423 8.0091 8.2898 8.4118 9.8258 10.2724 14.9766 15.0798 17.9246 18.1332 18.3723 18.6897 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0153 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1111 0.3208-0.3175 ( 1034 PWs) bands (ev): -4.9656 -4.9217 3.0283 3.1059 3.4256 3.5332 4.0416 4.1351 5.3217 5.5544 6.0457 6.3302 7.9887 8.1110 9.2360 9.4419 10.2915 10.6199 13.7783 13.8944 17.8081 17.8645 19.6176 19.7579 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 ( 1030 PWs) bands (ev): -4.9258 -4.8921 3.1184 3.2363 3.5561 3.6922 4.0441 4.0567 5.3669 5.4434 6.1501 6.3855 7.2530 7.3152 9.8075 10.0208 10.2135 10.3806 13.7805 13.8693 17.0813 17.1251 20.8214 20.9554 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0561 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1111 0.4491-0.0907 ( 1038 PWs) bands (ev): -4.9782 -4.9446 3.1291 3.2471 3.3947 3.5009 3.9571 4.0049 5.3946 5.4662 6.0656 6.3588 7.6209 7.7041 9.7994 9.8154 10.5676 10.6952 13.5314 13.6274 17.2666 17.3087 20.4479 20.6229 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0979 0.0323 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1111 0.4491 0.0454 ( 1034 PWs) bands (ev): -4.9656 -4.9217 3.0283 3.1059 3.4256 3.5332 4.0416 4.1351 5.3217 5.5544 6.0457 6.3302 7.9887 8.1110 9.2360 9.4419 10.2915 10.6199 13.7783 13.8944 17.8081 17.8645 19.6176 19.7579 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 ( 1032 PWs) bands (ev): -4.8838 -4.8434 2.8126 2.8786 3.6973 3.7992 4.2539 4.4056 5.2557 5.6337 6.1004 6.3113 8.0447 8.2754 8.8388 9.0673 9.6464 10.1214 14.1220 14.2411 17.8559 17.8636 19.8334 19.9712 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9999 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1111 0.4491 0.3175 ( 1039 PWs) bands (ev): -4.7777 -4.7432 2.7295 2.8006 4.0001 4.1592 4.4455 4.6276 5.3145 5.7153 6.2235 6.3512 7.5735 7.8717 8.5572 8.9069 9.1499 9.3614 14.6988 14.7841 17.4232 17.4279 20.1797 20.2936 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1111 0.4491-0.7711 ( 1039 PWs) bands (ev): -4.7102 -4.6572 2.8193 2.9612 4.0825 4.3802 4.5908 4.9163 5.2170 6.0579 6.2645 6.4094 7.0416 7.2827 8.1168 8.2923 8.7744 9.3601 15.6123 15.7058 17.0375 17.0452 19.8962 20.0593 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1111 0.4491-0.6351 ( 1041 PWs) bands (ev): -4.7051 -4.6303 3.0090 3.2634 4.0543 4.4294 4.5396 4.7421 5.3399 5.8062 6.2096 6.4368 6.9255 7.0774 7.6279 8.2674 8.9064 9.5266 16.5378 16.5435 16.7047 16.7418 19.2918 19.6301 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1111 0.4491-0.4990 ( 1035 PWs) bands (ev): -4.7569 -4.6790 3.1898 3.3893 3.9332 4.0611 4.5792 4.7148 4.9084 5.5249 6.0361 6.4302 6.9298 7.3432 8.0243 8.5600 9.3454 9.8936 15.7780 15.8360 17.3536 17.4227 18.7590 19.0676 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1111 0.4491-0.3629 ( 1042 PWs) bands (ev): -4.8421 -4.7830 3.1981 3.2965 3.7324 3.8896 4.2127 4.3371 5.1636 5.4155 6.2622 6.4048 6.8680 7.2524 8.9727 9.3597 9.8251 10.2201 14.6673 14.7703 17.2356 17.2774 19.6768 19.7740 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0161 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1111-0.5774 0.1361 ( 1040 PWs) bands (ev): -4.8766 -4.8376 3.2097 3.2129 3.8352 3.9704 4.0641 4.1289 5.1876 5.2672 6.3354 6.3784 6.8015 7.0439 9.6448 9.7816 10.2295 10.2590 14.0729 14.1668 16.9251 16.9598 20.6638 20.7875 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9999 0.2852 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1111-0.5774 0.4082 ( 1042 PWs) bands (ev): -4.8421 -4.7830 3.1981 3.2965 3.7324 3.8896 4.2127 4.3371 5.1636 5.4155 6.2622 6.4048 6.8680 7.2524 8.9727 9.3597 9.8251 10.2201 14.6673 14.7703 17.2356 17.2774 19.6768 19.7740 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0161 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1111-0.5774 0.5443 ( 1042 PWs) bands (ev): -4.7770 -4.7112 3.0233 3.2302 3.7440 4.0361 4.4519 4.6745 5.1726 5.7255 6.2310 6.3820 7.0164 7.4668 8.2466 8.7514 9.2817 9.8745 15.2635 15.3585 17.4909 17.5253 19.2255 19.4470 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0004 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1111-0.5774 0.6804 ( 1039 PWs) bands (ev): -4.7102 -4.6572 2.8193 2.9612 4.0825 4.3802 4.5908 4.9163 5.2170 6.0579 6.2645 6.4094 7.0416 7.2827 8.1168 8.2923 8.7744 9.3601 15.6123 15.7058 17.0375 17.0452 19.8962 20.0593 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1111-0.5774-0.4082 ( 1033 PWs) bands (ev): -4.6797 -4.6398 2.7436 2.8416 4.3141 4.5742 4.5978 4.9350 5.3401 5.9820 6.4196 6.5816 6.7293 7.2208 8.0412 8.4740 8.7225 8.7997 15.7935 15.8685 16.7205 16.7219 20.0007 20.1663 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 ( 1033 PWs) bands (ev): -4.8728 -4.8254 2.9407 3.0594 3.6492 3.8267 4.2174 4.3013 5.3567 5.6315 6.1179 6.3519 7.5148 7.5836 9.1596 9.5042 9.7620 9.9472 14.3018 14.4015 17.5503 17.5799 19.9280 19.9736 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.6285 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2222 0.3849-0.1361 ( 1034 PWs) bands (ev): -4.9656 -4.9217 3.0283 3.1059 3.4256 3.5332 4.0416 4.1351 5.3217 5.5544 6.0457 6.3302 7.9887 8.1110 9.2360 9.4419 10.2915 10.6199 13.7783 13.8944 17.8081 17.8645 19.6176 19.7579 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 ( 1035 PWs) bands (ev): -5.0048 -4.9582 3.1665 3.2113 3.2549 3.4047 3.9577 4.0145 5.3367 5.4904 6.0298 6.3283 8.3352 8.3882 9.0501 9.1899 10.6545 10.8645 13.6488 13.7588 18.1340 18.3217 18.8743 19.1482 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 ( 1042 PWs) bands (ev): -4.7770 -4.7112 3.0233 3.2302 3.7440 4.0361 4.4519 4.6745 5.1726 5.7255 6.2310 6.3820 7.0164 7.4668 8.2466 8.7514 9.2817 9.8745 15.2635 15.3585 17.4909 17.5253 19.2255 19.4470 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0004 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2222 0.3849-0.6804 ( 1041 PWs) bands (ev): -4.7184 -4.6364 3.1531 3.5991 3.7344 4.1877 4.5301 4.6048 5.3023 5.8855 6.1659 6.5638 6.8797 7.3661 7.6712 7.7272 9.0839 9.7554 16.2727 16.3002 17.3332 17.4830 18.8853 19.4181 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.7324 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2222-0.6415 0.0907 ( 1032 PWs) bands (ev): -4.8038 -4.7385 3.1450 3.2824 3.8949 4.1335 4.3131 4.4034 5.1825 5.3251 6.2761 6.3712 6.7613 7.1008 8.7866 9.2043 9.7331 9.8628 15.0590 15.1432 17.1880 17.2151 19.4500 19.5420 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9339 0.0010 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2222-0.6415 0.2268 ( 1042 PWs) bands (ev): -4.8421 -4.7830 3.1981 3.2965 3.7324 3.8896 4.2127 4.3371 5.1636 5.4155 6.2622 6.4048 6.8680 7.2524 8.9727 9.3597 9.8251 10.2201 14.6673 14.7703 17.2356 17.2774 19.6768 19.7740 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0161 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2222-0.6415 0.3629 ( 1036 PWs) bands (ev): -4.8548 -4.7899 3.2574 3.2680 3.7322 3.9143 4.1566 4.1847 5.2034 5.3064 6.2278 6.3280 7.1855 7.7060 8.6645 8.8636 10.1216 10.3447 14.7361 14.8372 17.5474 17.5549 18.9978 19.0360 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 ( 1034 PWs) bands (ev): -4.8296 -4.7608 3.2001 3.3765 3.5689 3.7932 4.2910 4.4832 5.1110 5.4781 6.2065 6.3327 7.3423 8.0091 8.2898 8.4118 9.8258 10.2724 14.9766 15.0798 17.9246 18.1332 18.3723 18.6897 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0153 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2222-0.6415 0.6351 ( 1042 PWs) bands (ev): -4.7770 -4.7112 3.0233 3.2302 3.7440 4.0361 4.4519 4.6745 5.1726 5.7255 6.2310 6.3820 7.0164 7.4668 8.2466 8.7514 9.2817 9.8745 15.2635 15.3585 17.4909 17.5253 19.2255 19.4470 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0004 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2222-0.6415-0.4536 ( 1034 PWs) bands (ev): -4.7267 -4.6607 2.9372 3.1197 4.0775 4.4379 4.4482 4.8085 5.3566 5.6018 6.1668 6.4191 6.9402 6.9799 8.1535 8.7863 9.1277 9.2690 15.8045 15.8619 17.0039 17.0045 19.3181 19.5767 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2222-0.6415-0.3175 ( 1041 PWs) bands (ev): -4.7051 -4.6303 3.0090 3.2634 4.0543 4.4294 4.5396 4.7421 5.3399 5.8062 6.2096 6.4368 6.9255 7.0774 7.6279 8.2674 8.9064 9.5266 16.5378 16.5435 16.7047 16.7418 19.2918 19.6301 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2222-0.6415-0.1814 ( 1041 PWs) bands (ev): -4.7184 -4.6364 3.1531 3.5991 3.7344 4.1877 4.5301 4.6048 5.3023 5.8855 6.1659 6.5638 6.8797 7.3661 7.6712 7.7272 9.0839 9.7554 16.2727 16.3002 17.3332 17.4830 18.8853 19.4181 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.7324 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2222-0.6415-0.0454 ( 1035 PWs) bands (ev): -4.7569 -4.6790 3.1898 3.3893 3.9332 4.0611 4.5792 4.7148 4.9084 5.5249 6.0361 6.4302 6.9298 7.3432 8.0243 8.5600 9.3454 9.8936 15.7780 15.8360 17.3536 17.4227 18.7590 19.0676 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3333-0.5774 0.0000 ( 1031 PWs) bands (ev): -4.7571 -4.6789 3.1412 3.2910 4.1287 4.3798 4.4927 4.6302 4.8793 5.2775 5.9531 6.3320 7.0788 7.5577 7.9855 8.4464 9.5279 9.7864 15.8623 15.9187 17.1899 17.2686 18.5889 18.8922 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.2200 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3333-0.5774 0.1361 ( 1035 PWs) bands (ev): -4.7569 -4.6790 3.1898 3.3893 3.9332 4.0611 4.5792 4.7148 4.9084 5.5249 6.0361 6.4302 6.9298 7.3432 8.0243 8.5600 9.3454 9.8936 15.7780 15.8360 17.3536 17.4227 18.7590 19.0676 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 the Fermi energy is 9.7691 ev ! total energy = -105.30940747 Ry Harris-Foulkes estimate = -105.30940735 Ry estimated scf accuracy < 3.8E-09 Ry The total energy is the sum of the following terms: one-electron contribution = -3.60486210 Ry hartree contribution = 15.80056900 Ry xc contribution = -37.16306910 Ry ewald contribution = -80.34191899 Ry smearing contrib. (-TS) = -0.00012628 Ry convergence has been achieved in 11 iterations Writing output data file AuN.save init_run : 6.63s CPU 16.56s WALL ( 1 calls) electrons : 44.57s CPU 46.82s WALL ( 1 calls) Called by init_run: wfcinit : 1.31s CPU 2.04s WALL ( 1 calls) potinit : 0.18s CPU 1.44s WALL ( 1 calls) Called by electrons: c_bands : 37.55s CPU 38.04s WALL ( 11 calls) sum_band : 5.72s CPU 5.94s WALL ( 11 calls) v_of_rho : 0.14s CPU 0.82s WALL ( 12 calls) v_h : 0.00s CPU 0.01s WALL ( 12 calls) v_xc : 0.13s CPU 0.53s WALL ( 12 calls) newd : 0.88s CPU 1.11s WALL ( 12 calls) mix_rho : 0.26s CPU 1.09s WALL ( 11 calls) Called by c_bands: init_us_2 : 0.04s CPU 0.11s WALL ( 1955 calls) cegterg : 36.29s CPU 36.27s WALL ( 935 calls) Called by sum_band: sum_band:bec : 0.21s CPU 0.53s WALL ( 935 calls) addusdens : 0.27s CPU 0.28s WALL ( 11 calls) Called by *egterg: h_psi : 21.65s CPU 22.96s WALL ( 3425 calls) s_psi : 1.08s CPU 1.49s WALL ( 3425 calls) g_psi : 0.01s CPU 0.04s WALL ( 2405 calls) cdiaghg : 7.71s CPU 7.58s WALL ( 3340 calls) cegterg:over : 2.55s CPU 2.02s WALL ( 2405 calls) cegterg:upda : 0.08s CPU 0.21s WALL ( 2405 calls) cegterg:last : 0.01s CPU 0.10s WALL ( 936 calls) Called by h_psi: h_psi:vloc : 18.76s CPU 19.77s WALL ( 3425 calls) h_psi:vnl : 2.88s CPU 3.16s WALL ( 3425 calls) add_vuspsi : 0.32s CPU 0.94s WALL ( 3425 calls) General routines calbec : 3.51s CPU 2.79s WALL ( 4360 calls) fft : 0.38s CPU 1.53s WALL ( 356 calls) ffts : 0.01s CPU 0.02s WALL ( 92 calls) fftw : 21.65s CPU 22.57s WALL ( 277096 calls) interpolate : 0.11s CPU 0.12s WALL ( 92 calls) Parallel routines fft_scatter : 15.87s CPU 15.93s WALL ( 277544 calls) PWSCF : 0m57.79s CPU 1m31.46s WALL This run was terminated on: 1:50:12 27Aug2015 =------------------------------------------------------------------------------= JOB DONE. =------------------------------------------------------------------------------=