Program PWSCF v.5.1.1 starts on 25Aug2015 at 22:12:58 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 In.rel-pbe-dn-rrkjus_psl.1.0.0.UPF: wavefunction(s) 5S 4D 4D 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 19 10 3 409 158 29 Max 20 11 4 416 172 33 Sum 955 517 163 19891 7991 1459 bravais-lattice index = 14 lattice parameter (alat) = 6.6277 a.u. unit-cell volume = 205.8645 (a.u.)^3 number of atoms/cell = 2 number of atomic types = 2 number of electrons = 18.00 number of Kohn-Sham states= 26 kinetic-energy cutoff = 44.0000 Ry charge density cutoff = 321.0000 Ry convergence threshold = 1.0E-08 mixing beta = 0.3000 number of iterations used = 8 plain mixing Exchange-correlation = PBE ( 1 4 3 4 0 0) Non magnetic calculation with spin-orbit celldm(1)= 6.627741 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 In read from file: /home/autes/Pseudo/In.rel-pbe-dn-rrkjus_psl.1.0.0.UPF MD5 check sum: 52ff8a85f9af3f41268f91f861ab85bf Pseudo is Ultrasoft + core correction, Zval = 13.0 Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9656 Using radial grid of 1241 points, 10 beta functions with: l(1) = 0 l(2) = 0 l(3) = 1 l(4) = 1 l(5) = 1 l(6) = 1 l(7) = 2 l(8) = 2 l(9) = 2 l(10) = 2 Q(r) pseudized with 0 coefficients PseudoPot. # 2 for N read from file: /home/autes/Pseudo/N.rel-pbe-n-rrkjus_psl.1.0.0.UPF MD5 check sum: e87e56825df8daeb07642eb4d268bcfd Pseudo is Ultrasoft + core correction, Zval = 5.0 Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9656 Using radial grid of 1085 points, 6 beta functions with: l(1) = 0 l(2) = 0 l(3) = 1 l(4) = 1 l(5) = 1 l(6) = 1 Q(r) pseudized with 0 coefficients atomic species valence mass pseudopotential In 13.00 114.81800 In( 1.00) N 5.00 14.00670 N( 1.00) 6 Sym. Ops. (no inversion) found s frac. trans. isym = 1 identity cryst. s( 1) = ( 1 0 0 ) ( 0 1 0 ) ( 0 0 1 ) cart. s( 1) = ( 1.0000000 0.0000000 0.0000000 ) ( 0.0000000 1.0000000 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) isym = 2 120 deg rotation - cryst. axis [0,0,1] cryst. s( 2) = ( -1 1 0 ) ( -1 0 0 ) ( -1 0 1 ) cart. s( 2) = ( -0.5000000 -0.8660254 0.0000000 ) ( 0.8660254 -0.5000000 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) isym = 3 120 deg rotation - cryst. axis [0,0,-1] cryst. s( 3) = ( 0 -1 0 ) ( 1 -1 0 ) ( 0 -1 1 ) cart. s( 3) = ( -0.5000000 0.8660254 0.0000000 ) ( -0.8660254 -0.5000000 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) isym = 4 inv. 180 deg rotation - cart. axis [1,0,0] cryst. s( 4) = ( -1 0 0 ) ( -1 1 0 ) ( -1 0 1 ) cart. s( 4) = ( -1.0000000 0.0000000 0.0000000 ) ( 0.0000000 1.0000000 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) isym = 5 inv. 180 deg rotation - cryst. axis [0,1,0] cryst. s( 5) = ( 0 1 0 ) ( 1 0 0 ) ( 0 0 1 ) cart. s( 5) = ( 0.5000000 0.8660254 0.0000000 ) ( 0.8660254 -0.5000000 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) isym = 6 inv. 180 deg rotation - cryst. axis [1,1,0] cryst. s( 6) = ( 1 -1 0 ) ( 0 -1 0 ) ( 0 -1 1 ) cart. s( 6) = ( 0.5000000 -0.8660254 0.0000000 ) ( -0.8660254 -0.5000000 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) double point group C_3v (3m) there are 6 classes and 3 irreducible representations the character table: E -E 2C3 -2C3 3s_v -3s_v G_4 2.00 -2.00 1.00 -1.00 0.00 0.00 G_5 1.00 -1.00 -1.00 1.00 0.00 0.00 G_6 1.00 -1.00 -1.00 1.00 0.00 0.00 imaginary part E -E 2C3 -2C3 3s_v -3s_v G_4 0.00 0.00 0.00 0.00 0.00 0.00 G_5 0.00 0.00 0.00 0.00 1.00 -1.00 G_6 0.00 0.00 0.00 0.00 -1.00 1.00 the symmetry operations in each class: E 1 2C3 2 3 3s_v 4 5 -6 3s_v 6 -4 -5 -E -1 -2C3 -2 -3 Cartesian axes number of k points= 85 Fermi-Dirac smearing, width (Ry)= 0.0010 cart. coord. in units 2pi/alat k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0013717 k( 2) = ( 0.0000000 0.0000000 0.1360828), wk = 0.0027435 k( 3) = ( 0.0000000 0.0000000 0.2721655), wk = 0.0027435 k( 4) = ( 0.0000000 0.0000000 0.4082483), wk = 0.0027435 k( 5) = ( 0.0000000 0.0000000 0.5443311), wk = 0.0027435 k( 6) = ( 0.0000000 0.1283001 -0.0453609), wk = 0.0082305 k( 7) = ( 0.0000000 0.1283001 0.0907218), wk = 0.0082305 k( 8) = ( 0.0000000 0.1283001 0.2268046), wk = 0.0082305 k( 9) = ( 0.0000000 0.1283001 0.3628874), wk = 0.0082305 k( 10) = ( 0.0000000 0.1283001 0.4989701), wk = 0.0082305 k( 11) = ( 0.0000000 0.1283001 -0.5896920), wk = 0.0082305 k( 12) = ( 0.0000000 0.1283001 -0.4536092), wk = 0.0082305 k( 13) = ( 0.0000000 0.1283001 -0.3175264), wk = 0.0082305 k( 14) = ( 0.0000000 0.1283001 -0.1814437), wk = 0.0082305 k( 15) = ( 0.0000000 0.2566001 -0.0907218), wk = 0.0082305 k( 16) = ( 0.0000000 0.2566001 0.0453609), wk = 0.0082305 k( 17) = ( 0.0000000 0.2566001 0.1814437), wk = 0.0082305 k( 18) = ( 0.0000000 0.2566001 0.3175264), wk = 0.0082305 k( 19) = ( 0.0000000 0.2566001 0.4536092), wk = 0.0082305 k( 20) = ( 0.0000000 0.2566001 -0.6350529), wk = 0.0082305 k( 21) = ( 0.0000000 0.2566001 -0.4989701), wk = 0.0082305 k( 22) = ( 0.0000000 0.2566001 -0.3628874), wk = 0.0082305 k( 23) = ( 0.0000000 0.2566001 -0.2268046), wk = 0.0082305 k( 24) = ( 0.0000000 0.3849002 -0.1360828), wk = 0.0082305 k( 25) = ( 0.0000000 0.3849002 -0.0000000), wk = 0.0082305 k( 26) = ( 0.0000000 0.3849002 0.1360828), wk = 0.0082305 k( 27) = ( 0.0000000 0.3849002 0.2721655), wk = 0.0082305 k( 28) = ( 0.0000000 0.3849002 0.4082483), wk = 0.0082305 k( 29) = ( 0.0000000 0.3849002 -0.6804138), wk = 0.0082305 k( 30) = ( 0.0000000 0.3849002 -0.5443311), wk = 0.0082305 k( 31) = ( 0.0000000 0.3849002 -0.4082483), wk = 0.0082305 k( 32) = ( 0.0000000 0.3849002 -0.2721655), wk = 0.0082305 k( 33) = ( 0.0000000 0.5132002 -0.1814437), wk = 0.0082305 k( 34) = ( 0.0000000 0.5132002 -0.0453609), wk = 0.0082305 k( 35) = ( 0.0000000 0.5132002 0.0907218), wk = 0.0082305 k( 36) = ( 0.0000000 0.5132002 0.2268046), wk = 0.0082305 k( 37) = ( 0.0000000 0.5132002 0.3628874), wk = 0.0082305 k( 38) = ( 0.0000000 0.5132002 -0.7257747), wk = 0.0082305 k( 39) = ( 0.0000000 0.5132002 -0.5896920), wk = 0.0082305 k( 40) = ( 0.0000000 0.5132002 -0.4536092), wk = 0.0082305 k( 41) = ( 0.0000000 0.5132002 -0.3175264), wk = 0.0082305 k( 42) = ( 0.1111111 0.1924501 -0.1360828), wk = 0.0164609 k( 43) = ( 0.1111111 0.1924501 -0.0000000), wk = 0.0082305 k( 44) = ( 0.1111111 0.1924501 0.2721655), wk = 0.0164609 k( 45) = ( 0.1111111 0.1924501 0.4082483), wk = 0.0164609 k( 46) = ( 0.1111111 0.1924501 -0.6804138), wk = 0.0164609 k( 47) = ( 0.1111111 0.3207501 -0.1814437), wk = 0.0164609 k( 48) = ( 0.1111111 0.3207501 -0.0453609), wk = 0.0164609 k( 49) = ( 0.1111111 0.3207501 0.0907218), wk = 0.0164609 k( 50) = ( 0.1111111 0.3207501 0.2268046), wk = 0.0164609 k( 51) = ( 0.1111111 0.3207501 0.3628874), wk = 0.0164609 k( 52) = ( 0.1111111 0.3207501 -0.7257747), wk = 0.0164609 k( 53) = ( 0.1111111 0.3207501 -0.5896920), wk = 0.0164609 k( 54) = ( 0.1111111 0.3207501 -0.4536092), wk = 0.0164609 k( 55) = ( 0.1111111 0.3207501 -0.3175264), wk = 0.0164609 k( 56) = ( 0.1111111 0.4490502 -0.2268046), wk = 0.0164609 k( 57) = ( 0.1111111 0.4490502 -0.0907218), wk = 0.0164609 k( 58) = ( 0.1111111 0.4490502 0.0453609), wk = 0.0164609 k( 59) = ( 0.1111111 0.4490502 0.1814437), wk = 0.0164609 k( 60) = ( 0.1111111 0.4490502 0.3175264), wk = 0.0164609 k( 61) = ( 0.1111111 0.4490502 -0.7711357), wk = 0.0164609 k( 62) = ( 0.1111111 0.4490502 -0.6350529), wk = 0.0164609 k( 63) = ( 0.1111111 0.4490502 -0.4989701), wk = 0.0164609 k( 64) = ( 0.1111111 0.4490502 -0.3628874), wk = 0.0164609 k( 65) = ( 0.1111111 -0.5773503 0.1360828), wk = 0.0164609 k( 66) = ( 0.1111111 -0.5773503 0.4082483), wk = 0.0164609 k( 67) = ( 0.1111111 -0.5773503 0.5443311), wk = 0.0164609 k( 68) = ( 0.1111111 -0.5773503 0.6804138), wk = 0.0164609 k( 69) = ( 0.1111111 -0.5773503 -0.4082483), wk = 0.0082305 k( 70) = ( 0.2222222 0.3849002 -0.2721655), wk = 0.0164609 k( 71) = ( 0.2222222 0.3849002 -0.1360828), wk = 0.0164609 k( 72) = ( 0.2222222 0.3849002 -0.0000000), wk = 0.0082305 k( 73) = ( 0.2222222 0.3849002 -0.8164966), wk = 0.0164609 k( 74) = ( 0.2222222 0.3849002 -0.6804138), wk = 0.0164609 k( 75) = ( 0.2222222 -0.6415003 0.0907218), wk = 0.0164609 k( 76) = ( 0.2222222 -0.6415003 0.2268046), wk = 0.0164609 k( 77) = ( 0.2222222 -0.6415003 0.3628874), wk = 0.0164609 k( 78) = ( 0.2222222 -0.6415003 0.4989701), wk = 0.0164609 k( 79) = ( 0.2222222 -0.6415003 0.6350529), wk = 0.0164609 k( 80) = ( 0.2222222 -0.6415003 -0.4536092), wk = 0.0164609 k( 81) = ( 0.2222222 -0.6415003 -0.3175264), wk = 0.0164609 k( 82) = ( 0.2222222 -0.6415003 -0.1814437), wk = 0.0164609 k( 83) = ( 0.2222222 -0.6415003 -0.0453609), wk = 0.0164609 k( 84) = ( 0.3333333 -0.5773503 0.0000000), wk = 0.0082305 k( 85) = ( 0.3333333 -0.5773503 0.1360828), wk = 0.0164609 cryst. coord. k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0013717 k( 2) = ( 0.0000000 0.0000000 0.1111111), wk = 0.0027435 k( 3) = ( 0.0000000 0.0000000 0.2222222), wk = 0.0027435 k( 4) = ( 0.0000000 0.0000000 0.3333333), wk = 0.0027435 k( 5) = ( 0.0000000 0.0000000 0.4444444), wk = 0.0027435 k( 6) = ( 0.0000000 0.1111111 0.0000000), wk = 0.0082305 k( 7) = ( 0.0000000 0.1111111 0.1111111), wk = 0.0082305 k( 8) = ( 0.0000000 0.1111111 0.2222222), wk = 0.0082305 k( 9) = ( 0.0000000 0.1111111 0.3333333), wk = 0.0082305 k( 10) = ( 0.0000000 0.1111111 0.4444444), wk = 0.0082305 k( 11) = ( 0.0000000 0.1111111 -0.4444444), wk = 0.0082305 k( 12) = ( 0.0000000 0.1111111 -0.3333333), wk = 0.0082305 k( 13) = ( 0.0000000 0.1111111 -0.2222222), wk = 0.0082305 k( 14) = ( 0.0000000 0.1111111 -0.1111111), wk = 0.0082305 k( 15) = ( 0.0000000 0.2222222 0.0000000), wk = 0.0082305 k( 16) = ( 0.0000000 0.2222222 0.1111111), wk = 0.0082305 k( 17) = ( 0.0000000 0.2222222 0.2222222), wk = 0.0082305 k( 18) = ( 0.0000000 0.2222222 0.3333333), wk = 0.0082305 k( 19) = ( 0.0000000 0.2222222 0.4444444), wk = 0.0082305 k( 20) = ( 0.0000000 0.2222222 -0.4444444), wk = 0.0082305 k( 21) = ( 0.0000000 0.2222222 -0.3333333), wk = 0.0082305 k( 22) = ( 0.0000000 0.2222222 -0.2222222), wk = 0.0082305 k( 23) = ( 0.0000000 0.2222222 -0.1111111), wk = 0.0082305 k( 24) = ( 0.0000000 0.3333333 0.0000000), wk = 0.0082305 k( 25) = ( 0.0000000 0.3333333 0.1111111), wk = 0.0082305 k( 26) = ( 0.0000000 0.3333333 0.2222222), wk = 0.0082305 k( 27) = ( 0.0000000 0.3333333 0.3333333), wk = 0.0082305 k( 28) = ( 0.0000000 0.3333333 0.4444444), wk = 0.0082305 k( 29) = ( 0.0000000 0.3333333 -0.4444444), wk = 0.0082305 k( 30) = ( 0.0000000 0.3333333 -0.3333333), wk = 0.0082305 k( 31) = ( 0.0000000 0.3333333 -0.2222222), wk = 0.0082305 k( 32) = ( 0.0000000 0.3333333 -0.1111111), wk = 0.0082305 k( 33) = ( 0.0000000 0.4444444 0.0000000), wk = 0.0082305 k( 34) = ( 0.0000000 0.4444444 0.1111111), wk = 0.0082305 k( 35) = ( 0.0000000 0.4444444 0.2222222), wk = 0.0082305 k( 36) = ( 0.0000000 0.4444444 0.3333333), wk = 0.0082305 k( 37) = ( 0.0000000 0.4444444 0.4444444), wk = 0.0082305 k( 38) = ( 0.0000000 0.4444444 -0.4444444), wk = 0.0082305 k( 39) = ( 0.0000000 0.4444444 -0.3333333), wk = 0.0082305 k( 40) = ( 0.0000000 0.4444444 -0.2222222), wk = 0.0082305 k( 41) = ( 0.0000000 0.4444444 -0.1111111), wk = 0.0082305 k( 42) = ( 0.1111111 0.2222222 0.0000000), wk = 0.0164609 k( 43) = ( 0.1111111 0.2222222 0.1111111), wk = 0.0082305 k( 44) = ( 0.1111111 0.2222222 0.3333333), wk = 0.0164609 k( 45) = ( 0.1111111 0.2222222 0.4444444), wk = 0.0164609 k( 46) = ( 0.1111111 0.2222222 -0.4444444), wk = 0.0164609 k( 47) = ( 0.1111111 0.3333333 0.0000000), wk = 0.0164609 k( 48) = ( 0.1111111 0.3333333 0.1111111), wk = 0.0164609 k( 49) = ( 0.1111111 0.3333333 0.2222222), wk = 0.0164609 k( 50) = ( 0.1111111 0.3333333 0.3333333), wk = 0.0164609 k( 51) = ( 0.1111111 0.3333333 0.4444444), wk = 0.0164609 k( 52) = ( 0.1111111 0.3333333 -0.4444444), wk = 0.0164609 k( 53) = ( 0.1111111 0.3333333 -0.3333333), wk = 0.0164609 k( 54) = ( 0.1111111 0.3333333 -0.2222222), wk = 0.0164609 k( 55) = ( 0.1111111 0.3333333 -0.1111111), wk = 0.0164609 k( 56) = ( 0.1111111 0.4444444 0.0000000), wk = 0.0164609 k( 57) = ( 0.1111111 0.4444444 0.1111111), wk = 0.0164609 k( 58) = ( 0.1111111 0.4444444 0.2222222), wk = 0.0164609 k( 59) = ( 0.1111111 0.4444444 0.3333333), wk = 0.0164609 k( 60) = ( 0.1111111 0.4444444 0.4444444), wk = 0.0164609 k( 61) = ( 0.1111111 0.4444444 -0.4444444), wk = 0.0164609 k( 62) = ( 0.1111111 0.4444444 -0.3333333), wk = 0.0164609 k( 63) = ( 0.1111111 0.4444444 -0.2222222), wk = 0.0164609 k( 64) = ( 0.1111111 0.4444444 -0.1111111), wk = 0.0164609 k( 65) = ( 0.1111111 -0.4444444 -0.0000000), wk = 0.0164609 k( 66) = ( 0.1111111 -0.4444444 0.2222222), wk = 0.0164609 k( 67) = ( 0.1111111 -0.4444444 0.3333333), wk = 0.0164609 k( 68) = ( 0.1111111 -0.4444444 0.4444444), wk = 0.0164609 k( 69) = ( 0.1111111 -0.4444444 -0.4444444), wk = 0.0082305 k( 70) = ( 0.2222222 0.4444444 0.0000000), wk = 0.0164609 k( 71) = ( 0.2222222 0.4444444 0.1111111), wk = 0.0164609 k( 72) = ( 0.2222222 0.4444444 0.2222222), wk = 0.0082305 k( 73) = ( 0.2222222 0.4444444 -0.4444444), wk = 0.0164609 k( 74) = ( 0.2222222 0.4444444 -0.3333333), wk = 0.0164609 k( 75) = ( 0.2222222 -0.4444444 -0.0000000), wk = 0.0164609 k( 76) = ( 0.2222222 -0.4444444 0.1111111), wk = 0.0164609 k( 77) = ( 0.2222222 -0.4444444 0.2222222), wk = 0.0164609 k( 78) = ( 0.2222222 -0.4444444 0.3333333), wk = 0.0164609 k( 79) = ( 0.2222222 -0.4444444 0.4444444), wk = 0.0164609 k( 80) = ( 0.2222222 -0.4444444 -0.4444444), wk = 0.0164609 k( 81) = ( 0.2222222 -0.4444444 -0.3333333), wk = 0.0164609 k( 82) = ( 0.2222222 -0.4444444 -0.2222222), wk = 0.0164609 k( 83) = ( 0.2222222 -0.4444444 -0.1111111), wk = 0.0164609 k( 84) = ( 0.3333333 -0.3333333 -0.0000000), wk = 0.0082305 k( 85) = ( 0.3333333 -0.3333333 0.1111111), wk = 0.0164609 Dense grid: 19891 G-vectors FFT dimensions: ( 40, 40, 40) Smooth grid: 7991 G-vectors FFT dimensions: ( 27, 27, 27) Largest allocated arrays est. size (Mb) dimensions Kohn-Sham Wavefunctions 0.02 Mb ( 52, 26) NL pseudopotentials 0.02 Mb ( 26, 48) Each V/rho on FFT grid 0.02 Mb ( 1600) Each G-vector array 0.00 Mb ( 415) G-vector shells 0.00 Mb ( 169) Largest temporary arrays est. size (Mb) dimensions Auxiliary wavefunctions 0.08 Mb ( 52, 104) Each subspace H/S matrix 0.17 Mb ( 104, 104) Each matrix 0.04 Mb ( 48, 2, 26) Arrays for rho mixing 0.20 Mb ( 1600, 8) Check: negative/imaginary core charge= -0.000002 0.000000 Initial potential from superposition of free atoms starting charge 17.99706, renormalised to 18.00000 Starting wfc are 26 randomized atomic wfcs total cpu time spent up to now is 67.2 secs per-process dynamical memory: 26.5 Mb Self-consistent Calculation iteration # 1 ecut= 44.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 1.00E-02, avg # of iterations = 3.4 total cpu time spent up to now is 75.6 secs total energy = -160.48835897 Ry Harris-Foulkes estimate = -160.77422304 Ry estimated scf accuracy < 0.67136878 Ry iteration # 2 ecut= 44.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 3.73E-03, avg # of iterations = 2.0 total cpu time spent up to now is 79.8 secs total energy = -160.60619436 Ry Harris-Foulkes estimate = -160.60814034 Ry estimated scf accuracy < 0.01561006 Ry iteration # 3 ecut= 44.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 8.67E-05, avg # of iterations = 2.1 total cpu time spent up to now is 83.7 secs total energy = -160.60596636 Ry Harris-Foulkes estimate = -160.60726591 Ry estimated scf accuracy < 0.00675395 Ry iteration # 4 ecut= 44.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 3.75E-05, avg # of iterations = 1.0 total cpu time spent up to now is 86.7 secs total energy = -160.60625913 Ry Harris-Foulkes estimate = -160.60625358 Ry estimated scf accuracy < 0.00013266 Ry iteration # 5 ecut= 44.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 7.37E-07, avg # of iterations = 2.9 total cpu time spent up to now is 91.5 secs total energy = -160.60630000 Ry Harris-Foulkes estimate = -160.60630163 Ry estimated scf accuracy < 0.00001275 Ry iteration # 6 ecut= 44.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 7.08E-08, avg # of iterations = 1.1 total cpu time spent up to now is 94.6 secs total energy = -160.60630342 Ry Harris-Foulkes estimate = -160.60630043 Ry estimated scf accuracy < 0.00000499 Ry iteration # 7 ecut= 44.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 2.77E-08, avg # of iterations = 2.0 total cpu time spent up to now is 98.2 secs total energy = -160.60630392 Ry Harris-Foulkes estimate = -160.60630394 Ry estimated scf accuracy < 0.00000008 Ry iteration # 8 ecut= 44.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 4.65E-10, avg # of iterations = 2.1 total cpu time spent up to now is 102.4 secs total energy = -160.60630395 Ry Harris-Foulkes estimate = -160.60630397 Ry estimated scf accuracy < 0.00000004 Ry iteration # 9 ecut= 44.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 2.35E-10, avg # of iterations = 2.0 total cpu time spent up to now is 106.1 secs total energy = -160.60630396 Ry Harris-Foulkes estimate = -160.60630397 Ry estimated scf accuracy < 0.00000002 Ry iteration # 10 ecut= 44.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 1.03E-10, avg # of iterations = 2.0 total cpu time spent up to now is 109.7 secs End of self-consistent calculation k = 0.0000 0.0000 0.0000 ( 965 PWs) bands (ev): -4.8561 -4.8561 -3.9700 -3.9700 -3.9700 -3.9700 -3.2795 -3.2795 -2.9904 -2.9904 -2.9904 -2.9904 9.5384 9.5384 9.8790 9.8790 9.8802 9.8802 9.8802 9.8802 18.8794 18.8794 19.6669 19.6669 19.6669 19.6669 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.6801 0.6801 0.6612 0.6612 0.6612 0.6612 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.0000 0.1361 ( 995 PWs) bands (ev): -4.8751 -4.8751 -3.9746 -3.9493 -3.8552 -3.8552 -3.2228 -3.2228 -2.9930 -2.9769 -2.9769 -2.9617 8.3515 8.3515 9.7617 9.7635 9.7635 9.7800 10.8791 10.8791 18.5145 18.5145 19.4074 19.4074 19.8001 19.8014 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9999 0.9999 0.9999 0.9997 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.0000 0.2722 ( 1001 PWs) bands (ev): -4.9370 -4.9370 -3.9645 -3.9260 -3.6051 -3.6051 -3.1378 -3.1378 -2.9620 -2.9142 -2.7672 -2.7672 6.8015 6.8015 9.4850 9.4850 9.4931 9.5205 11.8871 11.8871 17.4389 17.4389 19.5026 19.5026 19.9471 19.9472 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 ( 1008 PWs) bands (ev): -5.0187 -5.0187 -3.9497 -3.9167 -3.4150 -3.4150 -3.1449 -3.1449 -2.9048 -2.8633 -2.1574 -2.1574 5.2245 5.2245 9.1871 9.1871 9.2115 9.2351 12.6538 12.6538 16.7220 16.7220 19.4340 19.4340 19.7958 19.8004 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 ( 1026 PWs) bands (ev): -5.0749 -5.0749 -3.9354 -3.9227 -3.3234 -3.3234 -3.1616 -3.1616 -2.8516 -2.8355 -1.5388 -1.5388 4.0968 4.0968 9.0009 9.0009 9.0411 9.0503 13.0297 13.0297 16.4834 16.4834 19.2823 19.2823 19.5892 19.5920 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 ( 995 PWs) bands (ev): -4.8751 -4.8751 -3.9746 -3.9493 -3.8552 -3.8552 -3.2228 -3.2228 -2.9930 -2.9769 -2.9769 -2.9617 8.3515 8.3515 9.7617 9.7635 9.7635 9.7800 10.8791 10.8791 18.5145 18.5145 19.4074 19.4074 19.8001 19.8014 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9999 0.9999 0.9999 0.9997 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.1283 0.0907 ( 1002 PWs) bands (ev): -4.8808 -4.8808 -3.9457 -3.9457 -3.8332 -3.8332 -3.1998 -3.1998 -3.0032 -3.0032 -2.9451 -2.9451 8.3034 8.3034 9.5453 9.5453 9.5904 9.5904 11.1918 11.1918 18.3915 18.3915 19.4188 19.4188 19.7930 19.7930 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 ( 1006 PWs) bands (ev): -4.9447 -4.9080 -3.9420 -3.9069 -3.7184 -3.5681 -3.1242 -3.1028 -2.9886 -2.9727 -2.8170 -2.7821 7.2068 7.2252 9.2103 9.2364 9.2862 9.3349 12.0119 12.0497 17.5898 17.5899 19.3430 19.3801 19.8465 19.8562 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 ( 1006 PWs) bands (ev): -5.0291 -4.9664 -3.9319 -3.8914 -3.5788 -3.3500 -3.1144 -3.1063 -2.9193 -2.9140 -2.3406 -2.2284 5.7605 5.7675 8.8687 8.9363 8.9569 8.9773 12.8717 12.9219 16.8355 16.8638 18.9424 18.9622 19.8346 19.8367 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 ( 1015 PWs) bands (ev): -5.0950 -5.0225 -3.9206 -3.8943 -3.4802 -3.2603 -3.1257 -3.1242 -2.8683 -2.8647 -1.6677 -1.5533 4.4918 4.5000 8.5256 8.6065 8.7970 8.8038 13.4834 13.5338 16.3587 16.4012 18.7872 18.8321 19.7050 19.7075 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 ( 1011 PWs) bands (ev): -5.1140 -5.0379 -3.9091 -3.9065 -3.4535 -3.2441 -3.1317 -3.1281 -2.8564 -2.8471 -1.4137 -1.2961 4.0793 4.0940 8.3162 8.3816 8.8693 8.8820 13.6748 13.7237 16.2309 16.2803 18.7441 18.7925 19.6401 19.6460 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.1283-0.4536 ( 1013 PWs) bands (ev): -5.0787 -5.0017 -3.9200 -3.9012 -3.5133 -3.2799 -3.1358 -3.1180 -2.8875 -2.8689 -1.8832 -1.7433 4.8543 4.8622 8.3395 8.3955 9.1253 9.1446 13.3805 13.4286 16.5093 16.5584 18.6316 18.6679 19.7783 19.7837 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 ( 1004 PWs) bands (ev): -5.0060 -4.9365 -3.9342 -3.9062 -3.6439 -3.3913 -3.1345 -3.0953 -2.9376 -2.9206 -2.5693 -2.4064 6.2238 6.2329 8.6326 8.6885 9.4580 9.4796 12.6249 12.6719 17.1933 17.2176 18.7023 18.7140 19.9857 19.9900 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 ( 1001 PWs) bands (ev): -4.9274 -4.8867 -3.9542 -3.9276 -3.7882 -3.6280 -3.1754 -3.1215 -2.9793 -2.9677 -2.9315 -2.8416 7.5221 7.5437 9.1890 9.2421 9.7160 9.7338 11.6464 11.6876 17.9774 18.0044 19.1037 19.1882 19.8855 19.9047 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 ( 1001 PWs) bands (ev): -4.9370 -4.9370 -3.9645 -3.9260 -3.6051 -3.6051 -3.1378 -3.1378 -2.9620 -2.9142 -2.7672 -2.7672 6.8015 6.8015 9.4850 9.4850 9.4931 9.5205 11.8871 11.8871 17.4389 17.4389 19.5026 19.5026 19.9471 19.9472 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 ( 1006 PWs) bands (ev): -4.9447 -4.9080 -3.9420 -3.9069 -3.7184 -3.5681 -3.1242 -3.1028 -2.9886 -2.9727 -2.8170 -2.7821 7.2068 7.2252 9.2103 9.2364 9.2862 9.3349 12.0119 12.0497 17.5898 17.5899 19.3430 19.3801 19.8465 19.8562 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 ( 998 PWs) bands (ev): -4.9568 -4.9568 -3.8883 -3.8883 -3.5654 -3.5654 -3.0520 -3.0520 -2.9838 -2.9838 -2.6561 -2.6561 7.0151 7.0151 8.7867 8.7867 8.8720 8.8720 12.4913 12.4913 16.9875 16.9875 19.8632 19.8632 20.2340 20.2340 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 ( 1013 PWs) bands (ev): -5.0396 -4.9811 -3.8855 -3.8435 -3.5718 -3.3452 -3.0647 -3.0122 -2.9809 -2.9097 -2.2607 -2.1611 6.1029 6.1238 8.2887 8.3913 8.4848 8.4950 13.0964 13.1423 16.5214 16.5391 18.9035 18.9253 20.2718 20.2814 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 ( 1019 PWs) bands (ev): -5.1063 -5.0076 -3.8827 -3.8232 -3.5715 -3.2489 -3.0779 -3.0200 -2.9306 -2.8676 -1.6375 -1.4942 5.0589 5.0598 7.6827 7.8004 8.3245 8.3346 13.8560 13.9055 16.2464 16.2798 18.3481 18.4158 20.2774 20.2813 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 ( 1018 PWs) bands (ev): -5.1349 -5.0150 -3.8783 -3.8273 -3.5733 -3.2270 -3.0880 -3.0395 -2.8992 -2.8546 -1.2190 -1.0593 4.4522 4.4762 7.2036 7.3030 8.4315 8.4461 14.5593 14.5945 15.8561 15.8936 18.2751 18.3585 20.1527 20.1532 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 ( 1011 PWs) bands (ev): -5.1206 -4.9937 -3.8753 -3.8459 -3.6016 -3.2376 -3.0856 -3.0777 -2.8922 -2.8754 -1.4310 -1.2440 4.7610 4.7838 7.0776 7.1620 8.7552 8.7757 14.6638 14.7152 15.9061 15.9882 17.8840 17.9832 20.0957 20.1009 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 ( 1015 PWs) bands (ev): -5.0727 -4.9585 -3.8834 -3.8812 -3.6416 -3.2827 -3.1095 -3.0780 -2.9099 -2.9079 -2.0451 -1.8318 5.5616 5.5618 7.5549 7.6343 9.1599 9.1836 13.7601 13.8139 16.8208 16.9743 17.5693 17.7137 20.1200 20.1242 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 ( 1004 PWs) bands (ev): -5.0060 -4.9365 -3.9342 -3.9062 -3.6439 -3.3913 -3.1345 -3.0953 -2.9376 -2.9206 -2.5693 -2.4064 6.2238 6.2329 8.6326 8.6885 9.4580 9.4796 12.6249 12.6719 17.1933 17.2176 18.7023 18.7140 19.9857 19.9900 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 ( 1008 PWs) bands (ev): -5.0187 -5.0187 -3.9497 -3.9167 -3.4150 -3.4150 -3.1449 -3.1449 -2.9048 -2.8633 -2.1574 -2.1574 5.2245 5.2245 9.1871 9.1871 9.2115 9.2351 12.6538 12.6538 16.7220 16.7220 19.4340 19.4340 19.7958 19.8004 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 ( 1006 PWs) bands (ev): -5.0291 -4.9664 -3.9319 -3.8914 -3.5788 -3.3500 -3.1144 -3.1063 -2.9193 -2.9140 -2.3406 -2.2284 5.7605 5.7675 8.8687 8.9363 8.9569 8.9773 12.8717 12.9219 16.8355 16.8638 18.9424 18.9622 19.8346 19.8367 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 ( 1013 PWs) bands (ev): -5.0396 -4.9811 -3.8855 -3.8435 -3.5718 -3.3452 -3.0647 -3.0122 -2.9809 -2.9097 -2.2607 -2.1611 6.1029 6.1238 8.2887 8.3913 8.4848 8.4950 13.0964 13.1423 16.5214 16.5391 18.9035 18.9253 20.2718 20.2814 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 ( 1018 PWs) bands (ev): -5.0529 -5.0529 -3.8428 -3.8428 -3.3851 -3.3851 -3.0347 -3.0347 -2.8864 -2.8864 -1.9147 -1.9147 5.8085 5.8085 8.0016 8.0016 8.1104 8.1104 13.0268 13.0268 16.1253 16.1253 19.2089 19.2089 20.6101 20.6101 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 ( 1019 PWs) bands (ev): -5.1190 -5.0555 -3.8494 -3.8082 -3.4661 -3.2491 -3.0421 -2.9935 -2.8937 -2.8370 -1.4700 -1.3785 5.2120 5.2205 7.4200 7.5259 7.8541 7.8660 13.2996 13.3397 16.1174 16.1210 18.8108 18.8417 20.8673 20.9215 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 ( 1015 PWs) bands (ev): -5.1495 -5.0382 -3.8530 -3.7712 -3.5702 -3.2079 -3.0530 -2.9565 -2.9343 -2.8320 -1.0710 -0.9327 4.8610 4.8700 6.6062 6.7345 7.9395 7.9534 14.0150 14.0358 16.1993 16.2005 18.6116 18.6836 20.7393 20.7819 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 ( 1015 PWs) bands (ev): -5.1461 -5.0100 -3.8591 -3.7645 -3.6432 -3.2122 -3.0664 -3.0120 -2.9153 -2.8558 -1.0582 -0.8879 4.8267 4.8534 6.3094 6.4191 8.2884 8.3065 14.8719 14.8904 15.8458 15.8540 18.1446 18.2451 20.4484 20.4546 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 ( 1011 PWs) bands (ev): -5.1206 -4.9937 -3.8753 -3.8459 -3.6016 -3.2376 -3.0856 -3.0777 -2.8922 -2.8754 -1.4310 -1.2440 4.7610 4.7838 7.0776 7.1620 8.7552 8.7757 14.6638 14.7152 15.9061 15.9882 17.8840 17.9832 20.0957 20.1009 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 ( 1013 PWs) bands (ev): -5.0787 -5.0017 -3.9200 -3.9012 -3.5133 -3.2799 -3.1358 -3.1180 -2.8875 -2.8689 -1.8832 -1.7433 4.8543 4.8622 8.3395 8.3955 9.1253 9.1446 13.3805 13.4286 16.5093 16.5584 18.6316 18.6679 19.7783 19.7837 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 ( 1026 PWs) bands (ev): -5.0749 -5.0749 -3.9354 -3.9227 -3.3234 -3.3234 -3.1616 -3.1616 -2.8516 -2.8355 -1.5388 -1.5388 4.0968 4.0968 9.0009 9.0009 9.0411 9.0503 13.0297 13.0297 16.4834 16.4834 19.2823 19.2823 19.5892 19.5920 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 ( 1015 PWs) bands (ev): -5.0950 -5.0225 -3.9206 -3.8943 -3.4802 -3.2603 -3.1257 -3.1242 -2.8683 -2.8647 -1.6677 -1.5533 4.4918 4.5000 8.5256 8.6065 8.7970 8.8038 13.4834 13.5338 16.3587 16.4012 18.7872 18.8321 19.7050 19.7075 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 ( 1019 PWs) bands (ev): -5.1063 -5.0076 -3.8827 -3.8232 -3.5715 -3.2489 -3.0779 -3.0200 -2.9306 -2.8676 -1.6375 -1.4942 5.0589 5.0598 7.6827 7.8004 8.3245 8.3346 13.8560 13.9055 16.2464 16.2798 18.3481 18.4158 20.2774 20.2813 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 ( 1019 PWs) bands (ev): -5.1190 -5.0555 -3.8494 -3.8082 -3.4661 -3.2491 -3.0421 -2.9935 -2.8937 -2.8370 -1.4700 -1.3785 5.2120 5.2205 7.4200 7.5259 7.8541 7.8660 13.2996 13.3397 16.1174 16.1210 18.8108 18.8417 20.8673 20.9215 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 ( 1006 PWs) bands (ev): -5.1175 -5.1175 -3.8282 -3.8282 -3.3020 -3.3020 -3.0131 -3.0131 -2.8176 -2.8176 -1.2096 -1.2096 4.9176 4.9176 7.5206 7.5206 7.6383 7.6383 12.8353 12.8353 15.9710 15.9710 19.0564 19.0564 21.2173 21.2173 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.5132-0.7258 ( 1017 PWs) bands (ev): -5.1500 -5.0861 -3.8404 -3.8014 -3.4254 -3.2184 -3.0295 -2.9836 -2.8549 -2.8041 -1.0682 -0.9857 4.8158 4.8191 7.0684 7.1698 7.6151 7.6274 13.1664 13.2032 16.0946 16.0967 19.0270 19.0518 21.0310 21.1947 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 ( 1015 PWs) bands (ev): -5.1495 -5.0382 -3.8530 -3.7712 -3.5702 -3.2079 -3.0530 -2.9565 -2.9343 -2.8320 -1.0710 -0.9327 4.8610 4.8700 6.6062 6.7345 7.9395 7.9534 14.0150 14.0358 16.1993 16.2005 18.6116 18.6836 20.7393 20.7819 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 ( 1018 PWs) bands (ev): -5.1349 -5.0150 -3.8783 -3.8273 -3.5733 -3.2270 -3.0880 -3.0395 -2.8992 -2.8546 -1.2190 -1.0593 4.4522 4.4762 7.2036 7.3030 8.4315 8.4461 14.5593 14.5945 15.8561 15.8936 18.2751 18.3585 20.1527 20.1532 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 ( 1011 PWs) bands (ev): -5.1140 -5.0379 -3.9091 -3.9065 -3.4535 -3.2441 -3.1317 -3.1281 -2.8564 -2.8471 -1.4137 -1.2961 4.0793 4.0940 8.3162 8.3816 8.8693 8.8820 13.6748 13.7237 16.2309 16.2803 18.7441 18.7925 19.6401 19.6460 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1111 0.1925-0.1361 ( 1006 PWs) bands (ev): -4.9447 -4.9080 -3.9420 -3.9069 -3.7184 -3.5681 -3.1242 -3.1028 -2.9886 -2.9727 -2.8170 -2.7821 7.2068 7.2252 9.2103 9.2364 9.2862 9.3349 12.0119 12.0497 17.5898 17.5899 19.3430 19.3801 19.8465 19.8562 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 ( 1001 PWs) bands (ev): -4.9274 -4.8867 -3.9542 -3.9276 -3.7882 -3.6280 -3.1754 -3.1215 -2.9793 -2.9677 -2.9315 -2.8416 7.5221 7.5437 9.1890 9.2421 9.7160 9.7338 11.6464 11.6876 17.9774 18.0044 19.1037 19.1882 19.8855 19.9047 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 ( 1012 PWs) bands (ev): -5.0109 -4.9370 -3.9139 -3.8744 -3.6622 -3.3812 -3.0925 -3.0651 -2.9704 -2.9344 -2.5417 -2.3869 6.4262 6.4472 8.3871 8.4596 9.1170 9.1847 12.8257 12.8810 17.0958 17.1261 18.5561 18.5859 20.0638 20.2277 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 ( 1016 PWs) bands (ev): -5.0815 -4.9779 -3.8953 -3.8569 -3.6030 -3.2709 -3.0934 -3.0718 -2.9174 -2.8925 -1.9327 -1.7573 5.3547 5.3611 7.7836 7.8676 8.7850 8.8618 13.7538 13.8157 16.5559 16.6305 17.9884 18.0707 20.0524 20.1956 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 ( 1020 PWs) bands (ev): -5.1249 -5.0103 -3.8857 -3.8566 -3.5565 -3.2320 -3.1010 -3.0682 -2.8814 -2.8669 -1.3608 -1.2007 4.4600 4.4807 7.5466 7.6440 8.4998 8.5832 14.4362 14.4970 15.9589 16.0227 18.1718 18.2598 19.8995 20.0159 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 ( 1006 PWs) bands (ev): -5.0291 -4.9664 -3.9319 -3.8914 -3.5788 -3.3500 -3.1144 -3.1063 -2.9193 -2.9140 -2.3406 -2.2284 5.7605 5.7675 8.8687 8.9363 8.9569 8.9773 12.8717 12.9219 16.8355 16.8638 18.9424 18.9622 19.8346 19.8367 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 ( 1004 PWs) bands (ev): -5.0060 -4.9365 -3.9342 -3.9062 -3.6439 -3.3913 -3.1345 -3.0953 -2.9376 -2.9206 -2.5693 -2.4064 6.2238 6.2329 8.6326 8.6885 9.4580 9.4796 12.6249 12.6719 17.1933 17.2176 18.7023 18.7140 19.9857 19.9900 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 ( 1012 PWs) bands (ev): -5.0109 -4.9370 -3.9139 -3.8744 -3.6622 -3.3812 -3.0925 -3.0651 -2.9704 -2.9344 -2.5417 -2.3869 6.4262 6.4472 8.3871 8.4596 9.1170 9.1847 12.8257 12.8810 17.0958 17.1261 18.5561 18.5859 20.0638 20.2277 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 ( 1013 PWs) bands (ev): -5.0396 -4.9811 -3.8855 -3.8435 -3.5718 -3.3452 -3.0647 -3.0122 -2.9809 -2.9097 -2.2607 -2.1611 6.1029 6.1238 8.2887 8.3913 8.4848 8.4950 13.0964 13.1423 16.5214 16.5391 18.9035 18.9253 20.2718 20.2814 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 ( 1026 PWs) bands (ev): -5.0955 -5.0082 -3.8652 -3.8179 -3.5610 -3.2608 -3.0623 -2.9953 -2.9521 -2.8685 -1.7818 -1.6469 5.5104 5.5260 7.5923 7.6928 8.1353 8.2438 13.6288 13.6871 16.3135 16.3406 18.3409 18.3967 20.3516 20.6123 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 ( 1022 PWs) bands (ev): -5.1374 -5.0156 -3.8547 -3.7946 -3.6010 -3.2116 -3.0678 -2.9865 -2.9282 -2.8529 -1.2471 -1.0953 4.9313 4.9425 6.9740 7.0974 7.8556 7.9612 14.4151 14.4558 16.2120 16.2377 18.0740 18.1856 20.0733 20.2694 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 ( 1020 PWs) bands (ev): -5.1469 -5.0077 -3.8523 -3.7878 -3.6352 -3.2034 -3.0733 -3.0086 -2.9024 -2.8654 -1.0549 -0.8916 4.7407 4.7661 6.6072 6.7202 7.9643 8.0550 15.2065 15.2344 15.7727 15.7918 17.9791 18.1087 19.9218 20.0877 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 ( 1019 PWs) bands (ev): -5.1256 -4.9912 -3.8619 -3.8166 -3.6337 -3.2235 -3.0779 -3.0451 -2.8995 -2.8825 -1.3882 -1.2052 5.0138 5.0313 6.8316 6.9277 8.3645 8.4497 14.8792 14.9278 16.0249 16.1040 17.5811 17.7204 20.0853 20.2415 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 ( 1016 PWs) bands (ev): -5.0815 -4.9779 -3.8953 -3.8569 -3.6030 -3.2709 -3.0934 -3.0718 -2.9174 -2.8925 -1.9327 -1.7573 5.3547 5.3611 7.7836 7.8676 8.7850 8.8618 13.7538 13.8157 16.5559 16.6305 17.9884 18.0707 20.0524 20.1956 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 ( 1015 PWs) bands (ev): -5.0950 -5.0225 -3.9206 -3.8943 -3.4802 -3.2603 -3.1257 -3.1242 -2.8683 -2.8647 -1.6677 -1.5533 4.4918 4.5000 8.5256 8.6065 8.7970 8.8038 13.4834 13.5338 16.3587 16.4012 18.7872 18.8321 19.7050 19.7075 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 ( 1013 PWs) bands (ev): -5.0787 -5.0017 -3.9200 -3.9012 -3.5133 -3.2799 -3.1358 -3.1180 -2.8875 -2.8689 -1.8832 -1.7433 4.8543 4.8622 8.3395 8.3955 9.1253 9.1446 13.3805 13.4286 16.5093 16.5584 18.6316 18.6679 19.7783 19.7837 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 ( 1016 PWs) bands (ev): -5.0815 -4.9779 -3.8953 -3.8569 -3.6030 -3.2709 -3.0934 -3.0718 -2.9174 -2.8925 -1.9327 -1.7573 5.3547 5.3611 7.7836 7.8676 8.7850 8.8618 13.7538 13.8157 16.5559 16.6305 17.9884 18.0707 20.0524 20.1956 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 ( 1026 PWs) bands (ev): -5.0955 -5.0082 -3.8652 -3.8179 -3.5610 -3.2608 -3.0623 -2.9953 -2.9521 -2.8685 -1.7818 -1.6469 5.5104 5.5260 7.5923 7.6928 8.1353 8.2438 13.6288 13.6871 16.3135 16.3406 18.3409 18.3967 20.3516 20.6123 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 ( 1019 PWs) bands (ev): -5.1190 -5.0555 -3.8494 -3.8082 -3.4661 -3.2491 -3.0421 -2.9935 -2.8937 -2.8370 -1.4700 -1.3785 5.2120 5.2205 7.4200 7.5259 7.8541 7.8660 13.2996 13.3397 16.1174 16.1210 18.8108 18.8417 20.8673 20.9215 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 ( 1017 PWs) bands (ev): -5.1483 -5.0586 -3.8399 -3.7952 -3.5017 -3.2060 -3.0427 -2.9702 -2.8938 -2.8195 -1.1250 -1.0155 4.9378 4.9421 7.1326 7.2764 7.3706 7.4784 13.6062 13.6555 16.2147 16.2177 18.8321 18.8772 20.2186 20.4232 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 ( 1008 PWs) bands (ev): -5.1578 -5.0311 -3.8379 -3.7674 -3.6063 -3.1878 -3.0548 -2.9488 -2.9304 -2.8368 -0.9436 -0.8053 4.9119 4.9200 6.5085 6.6459 7.4864 7.5692 14.3950 14.4216 16.3351 16.3369 18.6343 18.7448 19.5804 19.7753 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 ( 1020 PWs) bands (ev): -5.1469 -5.0077 -3.8523 -3.7878 -3.6352 -3.2034 -3.0733 -3.0086 -2.9024 -2.8654 -1.0549 -0.8916 4.7407 4.7661 6.6072 6.7202 7.9643 8.0550 15.2065 15.2344 15.7727 15.7918 17.9791 18.1087 19.9218 20.0877 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 ( 1020 PWs) bands (ev): -5.1249 -5.0103 -3.8857 -3.8566 -3.5565 -3.2320 -3.1010 -3.0682 -2.8814 -2.8669 -1.3608 -1.2007 4.4600 4.4807 7.5466 7.6440 8.4998 8.5832 14.4362 14.4970 15.9589 16.0227 18.1718 18.2598 19.8995 20.0159 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 ( 1011 PWs) bands (ev): -5.1140 -5.0379 -3.9091 -3.9065 -3.4535 -3.2441 -3.1317 -3.1281 -2.8564 -2.8471 -1.4137 -1.2961 4.0793 4.0940 8.3162 8.3816 8.8693 8.8820 13.6748 13.7237 16.2309 16.2803 18.7441 18.7925 19.6401 19.6460 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 ( 1020 PWs) bands (ev): -5.1249 -5.0103 -3.8857 -3.8566 -3.5565 -3.2320 -3.1010 -3.0682 -2.8814 -2.8669 -1.3608 -1.2007 4.4600 4.4807 7.5466 7.6440 8.4998 8.5832 14.4362 14.4970 15.9589 16.0227 18.1718 18.2598 19.8995 20.0159 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 ( 1022 PWs) bands (ev): -5.1374 -5.0156 -3.8547 -3.7946 -3.6010 -3.2116 -3.0678 -2.9865 -2.9282 -2.8529 -1.2471 -1.0953 4.9313 4.9425 6.9740 7.0974 7.8556 7.9612 14.4151 14.4558 16.2120 16.2377 18.0740 18.1856 20.0733 20.2694 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 ( 1017 PWs) bands (ev): -5.1483 -5.0586 -3.8399 -3.7952 -3.5017 -3.2060 -3.0427 -2.9702 -2.8938 -2.8195 -1.1250 -1.0155 4.9378 4.9421 7.1326 7.2764 7.3706 7.4784 13.6062 13.6555 16.2147 16.2177 18.8321 18.8772 20.2186 20.4232 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 ( 1017 PWs) bands (ev): -5.1500 -5.0861 -3.8404 -3.8014 -3.4254 -3.2184 -3.0295 -2.9836 -2.8549 -2.8041 -1.0682 -0.9857 4.8158 4.8191 7.0684 7.1698 7.6151 7.6274 13.1664 13.2032 16.0946 16.0967 19.0270 19.0518 21.0310 21.1947 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 ( 1019 PWs) bands (ev): -5.1063 -5.0076 -3.8827 -3.8232 -3.5715 -3.2489 -3.0779 -3.0200 -2.9306 -2.8676 -1.6375 -1.4942 5.0589 5.0598 7.6827 7.8004 8.3245 8.3346 13.8560 13.9055 16.2464 16.2798 18.3481 18.4158 20.2774 20.2813 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 ( 1016 PWs) bands (ev): -5.0815 -4.9779 -3.8953 -3.8569 -3.6030 -3.2709 -3.0934 -3.0718 -2.9174 -2.8925 -1.9327 -1.7573 5.3547 5.3611 7.7836 7.8676 8.7850 8.8618 13.7538 13.8157 16.5559 16.6305 17.9884 18.0707 20.0524 20.1956 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 ( 1015 PWs) bands (ev): -5.0727 -4.9585 -3.8833 -3.8812 -3.6416 -3.2827 -3.1095 -3.0780 -2.9099 -2.9079 -2.0451 -1.8318 5.5616 5.5618 7.5549 7.6343 9.1599 9.1836 13.7601 13.8139 16.8208 16.9743 17.5693 17.7137 20.1200 20.1242 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 ( 1022 PWs) bands (ev): -5.1374 -5.0156 -3.8547 -3.7946 -3.6010 -3.2116 -3.0678 -2.9865 -2.9282 -2.8529 -1.2471 -1.0953 4.9313 4.9425 6.9740 7.0974 7.8556 7.9612 14.4151 14.4558 16.2120 16.2377 18.0740 18.1856 20.0733 20.2694 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 ( 1022 PWs) bands (ev): -5.1562 -5.0118 -3.8250 -3.7747 -3.6583 -3.1808 -3.0651 -2.9698 -2.9128 -2.8604 -0.9389 -0.7906 4.9535 4.9653 6.5815 6.7219 7.2507 7.3668 15.0774 15.0963 16.4034 16.4067 17.9196 18.1468 19.3363 19.4745 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 ( 1018 PWs) bands (ev): -5.1349 -5.0150 -3.8783 -3.8273 -3.5733 -3.2270 -3.0880 -3.0395 -2.8992 -2.8546 -1.2190 -1.0593 4.4522 4.4762 7.2036 7.3030 8.4315 8.4461 14.5593 14.5945 15.8561 15.8936 18.2751 18.3585 20.1527 20.1532 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 ( 1020 PWs) bands (ev): -5.1249 -5.0103 -3.8857 -3.8566 -3.5565 -3.2320 -3.1010 -3.0682 -2.8814 -2.8669 -1.3608 -1.2007 4.4600 4.4807 7.5466 7.6440 8.4998 8.5832 14.4362 14.4970 15.9589 16.0227 18.1718 18.2598 19.8995 20.0159 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 ( 1011 PWs) bands (ev): -5.1206 -4.9937 -3.8753 -3.8459 -3.6016 -3.2376 -3.0856 -3.0777 -2.8922 -2.8754 -1.4310 -1.2440 4.7610 4.7838 7.0776 7.1620 8.7552 8.7757 14.6638 14.7152 15.9061 15.9882 17.8840 17.9832 20.0957 20.1009 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 ( 1019 PWs) bands (ev): -5.1256 -4.9912 -3.8619 -3.8166 -3.6337 -3.2235 -3.0779 -3.0451 -2.8995 -2.8825 -1.3882 -1.2052 5.0138 5.0313 6.8316 6.9277 8.3645 8.4497 14.8792 14.9278 16.0249 16.1040 17.5811 17.7204 20.0853 20.2415 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 ( 1022 PWs) bands (ev): -5.1374 -5.0156 -3.8547 -3.7946 -3.6010 -3.2116 -3.0678 -2.9865 -2.9282 -2.8529 -1.2471 -1.0953 4.9313 4.9425 6.9740 7.0974 7.8556 7.9612 14.4151 14.4558 16.2120 16.2377 18.0740 18.1856 20.0733 20.2694 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 ( 1015 PWs) bands (ev): -5.1495 -5.0382 -3.8530 -3.7712 -3.5702 -3.2079 -3.0530 -2.9565 -2.9343 -2.8320 -1.0710 -0.9327 4.8610 4.8700 6.6062 6.7345 7.9395 7.9534 14.0150 14.0358 16.1993 16.2005 18.6116 18.6836 20.7393 20.7819 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 ( 1008 PWs) bands (ev): -5.1578 -5.0311 -3.8379 -3.7674 -3.6063 -3.1878 -3.0548 -2.9488 -2.9304 -2.8368 -0.9436 -0.8053 4.9119 4.9200 6.5085 6.6459 7.4864 7.5692 14.3950 14.4216 16.3351 16.3369 18.6343 18.7448 19.5804 19.7753 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 ( 1022 PWs) bands (ev): -5.1562 -5.0118 -3.8250 -3.7747 -3.6583 -3.1808 -3.0651 -2.9698 -2.9128 -2.8604 -0.9389 -0.7906 4.9535 4.9653 6.5815 6.7219 7.2507 7.3668 15.0774 15.0963 16.4034 16.4067 17.9196 18.1468 19.3363 19.4745 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 ( 1020 PWs) bands (ev): -5.1469 -5.0077 -3.8523 -3.7878 -3.6352 -3.2034 -3.0733 -3.0086 -2.9024 -2.8654 -1.0549 -0.8916 4.7407 4.7661 6.6072 6.7202 7.9643 8.0550 15.2065 15.2344 15.7727 15.7918 17.9791 18.1087 19.9218 20.0877 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 ( 1015 PWs) bands (ev): -5.1461 -5.0100 -3.8591 -3.7645 -3.6432 -3.2122 -3.0664 -3.0120 -2.9153 -2.8558 -1.0582 -0.8879 4.8267 4.8534 6.3094 6.4191 8.2884 8.3065 14.8719 14.8904 15.8458 15.8540 18.1446 18.2451 20.4484 20.4546 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 ( 1020 PWs) bands (ev): -5.1469 -5.0077 -3.8523 -3.7878 -3.6352 -3.2034 -3.0733 -3.0086 -2.9024 -2.8654 -1.0549 -0.8916 4.7407 4.7661 6.6072 6.7202 7.9643 8.0550 15.2065 15.2344 15.7727 15.7918 17.9791 18.1087 19.9218 20.0877 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 9.8893 ev ! total energy = -160.60630397 Ry Harris-Foulkes estimate = -160.60630397 Ry estimated scf accuracy < 4.1E-10 Ry The total energy is the sum of the following terms: one-electron contribution = -36.37353751 Ry hartree contribution = 33.81483674 Ry xc contribution = -52.02918524 Ry ewald contribution = -106.01841265 Ry smearing contrib. (-TS) = -0.00000530 Ry convergence has been achieved in 10 iterations Writing output data file InN.save init_run : 3.46s CPU 24.92s WALL ( 1 calls) electrons : 39.44s CPU 43.08s WALL ( 1 calls) Called by init_run: wfcinit : 1.69s CPU 4.63s WALL ( 1 calls) potinit : 0.58s CPU 2.33s WALL ( 1 calls) Called by electrons: c_bands : 32.72s CPU 33.16s WALL ( 10 calls) sum_band : 5.29s CPU 6.08s WALL ( 10 calls) v_of_rho : 0.36s CPU 1.40s WALL ( 11 calls) v_h : 0.07s CPU 0.09s WALL ( 11 calls) v_xc : 0.28s CPU 0.79s WALL ( 11 calls) newd : 0.76s CPU 1.24s WALL ( 11 calls) mix_rho : 0.33s CPU 1.55s WALL ( 10 calls) Called by c_bands: init_us_2 : 0.02s CPU 0.83s WALL ( 1785 calls) cegterg : 31.27s CPU 31.31s WALL ( 850 calls) Called by sum_band: sum_band:bec : 0.21s CPU 0.52s WALL ( 850 calls) addusdens : 0.20s CPU 0.25s WALL ( 10 calls) Called by *egterg: h_psi : 19.76s CPU 20.68s WALL ( 2686 calls) s_psi : 1.16s CPU 1.35s WALL ( 2686 calls) g_psi : 0.01s CPU 0.15s WALL ( 1751 calls) cdiaghg : 5.99s CPU 6.56s WALL ( 2601 calls) cegterg:over : 2.29s CPU 1.77s WALL ( 1751 calls) cegterg:upda : 0.04s CPU 0.17s WALL ( 1751 calls) cegterg:last : 0.01s CPU 0.10s WALL ( 850 calls) Called by h_psi: h_psi:vloc : 16.66s CPU 17.47s WALL ( 2686 calls) h_psi:vnl : 3.09s CPU 3.16s WALL ( 2686 calls) add_vuspsi : 0.33s CPU 0.93s WALL ( 2686 calls) General routines calbec : 3.71s CPU 2.80s WALL ( 3536 calls) fft : 0.71s CPU 1.18s WALL ( 325 calls) ffts : 0.08s CPU 0.15s WALL ( 84 calls) fftw : 19.19s CPU 19.99s WALL ( 259168 calls) interpolate : 0.20s CPU 0.31s WALL ( 84 calls) Parallel routines fft_scatter : 13.76s CPU 15.10s WALL ( 259577 calls) PWSCF : 0m49.78s CPU 1m56.26s WALL This run was terminated on: 22:14:52 25Aug2015 =------------------------------------------------------------------------------= JOB DONE. =------------------------------------------------------------------------------=