Program PWSCF v.5.1.1 starts on 27Aug2015 at 8:16:25 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 Pd.rel-pbe-n-rrkjus_psl.1.0.0.UPF: wavefunction(s) 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 25 9 3 582 124 23 Max 26 10 4 585 137 26 Sum 1225 439 151 27989 6231 1211 bravais-lattice index = 14 lattice parameter (alat) = 6.2937 a.u. unit-cell volume = 176.2785 (a.u.)^3 number of atoms/cell = 2 number of atomic types = 2 number of electrons = 14.00 number of Kohn-Sham states= 22 kinetic-energy cutoff = 41.0000 Ry charge density cutoff = 448.0000 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)= 6.293681 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 Pd read from file: /home/autes/Pseudo/Pd.rel-pbe-n-rrkjus_psl.1.0.0.UPF MD5 check sum: c739162b63f03a64c3c1b37175d261f3 Pseudo is Ultrasoft + core correction, Zval = 10.0 Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9656 Using radial grid of 1235 points, 10 beta functions with: l(1) = 0 l(2) = 0 l(3) = 1 l(4) = 1 l(5) = 1 l(6) = 1 l(7) = 2 l(8) = 2 l(9) = 2 l(10) = 2 Q(r) pseudized with 0 coefficients PseudoPot. # 2 for C read from file: /home/autes/Pseudo/C.rel-pbe-n-rrkjus_psl.1.0.0.UPF MD5 check sum: de79cff2a1a990998107dfc0a7a38bf3 Pseudo is Ultrasoft + core correction, Zval = 4.0 Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9656 Using radial grid of 1073 points, 6 beta functions with: l(1) = 0 l(2) = 0 l(3) = 1 l(4) = 1 l(5) = 1 l(6) = 1 Q(r) pseudized with 0 coefficients atomic species valence mass pseudopotential Pd 10.00 106.42000 Pd( 1.00) C 4.00 12.01070 C( 1.00) 6 Sym. Ops. (no inversion) found s frac. trans. isym = 1 identity cryst. s( 1) = ( 1 0 0 ) ( 0 1 0 ) ( 0 0 1 ) cart. s( 1) = ( 1.0000000 0.0000000 0.0000000 ) ( 0.0000000 1.0000000 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) isym = 2 120 deg rotation - cryst. axis [0,0,1] cryst. s( 2) = ( -1 1 0 ) ( -1 0 0 ) ( -1 0 1 ) cart. s( 2) = ( -0.5000000 -0.8660254 0.0000000 ) ( 0.8660254 -0.5000000 -0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) isym = 3 120 deg rotation - cryst. axis [0,0,-1] cryst. s( 3) = ( 0 -1 0 ) ( 1 -1 0 ) ( 0 -1 1 ) cart. s( 3) = ( -0.5000000 0.8660254 0.0000000 ) ( -0.8660254 -0.5000000 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) isym = 4 inv. 180 deg rotation - cart. axis [1,0,0] cryst. s( 4) = ( -1 0 0 ) ( -1 1 0 ) ( -1 0 1 ) cart. s( 4) = ( -1.0000000 0.0000000 0.0000000 ) ( 0.0000000 1.0000000 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) isym = 5 inv. 180 deg rotation - cryst. axis [0,1,0] cryst. s( 5) = ( 0 1 0 ) ( 1 0 0 ) ( 0 0 1 ) cart. s( 5) = ( 0.5000000 0.8660254 0.0000000 ) ( 0.8660254 -0.5000000 -0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) isym = 6 inv. 180 deg rotation - cryst. axis [1,1,0] cryst. s( 6) = ( 1 -1 0 ) ( 0 -1 0 ) ( 0 -1 1 ) cart. s( 6) = ( 0.5000000 -0.8660254 0.0000000 ) ( -0.8660254 -0.5000000 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) double point group C_3v (3m) there are 6 classes and 3 irreducible representations the character table: E -E 2C3 -2C3 3s_v -3s_v G_4 2.00 -2.00 1.00 -1.00 0.00 0.00 G_5 1.00 -1.00 -1.00 1.00 0.00 0.00 G_6 1.00 -1.00 -1.00 1.00 0.00 0.00 imaginary part E -E 2C3 -2C3 3s_v -3s_v G_4 0.00 0.00 0.00 0.00 0.00 0.00 G_5 0.00 0.00 0.00 0.00 1.00 -1.00 G_6 0.00 0.00 0.00 0.00 -1.00 1.00 the symmetry operations in each class: E 1 2C3 2 3 3s_v 4 5 -6 3s_v 6 -4 -5 -E -1 -2C3 -2 -3 Cartesian axes number of k points= 85 Fermi-Dirac smearing, width (Ry)= 0.0010 cart. coord. in units 2pi/alat k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0013717 k( 2) = ( 0.0000000 0.0000000 0.1360828), wk = 0.0027435 k( 3) = ( 0.0000000 0.0000000 0.2721655), wk = 0.0027435 k( 4) = ( 0.0000000 0.0000000 0.4082483), wk = 0.0027435 k( 5) = ( 0.0000000 0.0000000 0.5443311), wk = 0.0027435 k( 6) = ( 0.0000000 0.1283001 -0.0453609), wk = 0.0082305 k( 7) = ( 0.0000000 0.1283001 0.0907218), wk = 0.0082305 k( 8) = ( 0.0000000 0.1283001 0.2268046), wk = 0.0082305 k( 9) = ( 0.0000000 0.1283001 0.3628874), wk = 0.0082305 k( 10) = ( 0.0000000 0.1283001 0.4989701), wk = 0.0082305 k( 11) = ( 0.0000000 0.1283001 -0.5896920), wk = 0.0082305 k( 12) = ( 0.0000000 0.1283001 -0.4536092), wk = 0.0082305 k( 13) = ( 0.0000000 0.1283001 -0.3175264), wk = 0.0082305 k( 14) = ( 0.0000000 0.1283001 -0.1814437), wk = 0.0082305 k( 15) = ( 0.0000000 0.2566001 -0.0907218), wk = 0.0082305 k( 16) = ( 0.0000000 0.2566001 0.0453609), wk = 0.0082305 k( 17) = ( 0.0000000 0.2566001 0.1814437), wk = 0.0082305 k( 18) = ( 0.0000000 0.2566001 0.3175264), wk = 0.0082305 k( 19) = ( 0.0000000 0.2566001 0.4536092), wk = 0.0082305 k( 20) = ( 0.0000000 0.2566001 -0.6350529), wk = 0.0082305 k( 21) = ( 0.0000000 0.2566001 -0.4989701), wk = 0.0082305 k( 22) = ( 0.0000000 0.2566001 -0.3628874), wk = 0.0082305 k( 23) = ( 0.0000000 0.2566001 -0.2268046), wk = 0.0082305 k( 24) = ( 0.0000000 0.3849002 -0.1360828), wk = 0.0082305 k( 25) = ( 0.0000000 0.3849002 -0.0000000), wk = 0.0082305 k( 26) = ( 0.0000000 0.3849002 0.1360828), wk = 0.0082305 k( 27) = ( 0.0000000 0.3849002 0.2721655), wk = 0.0082305 k( 28) = ( 0.0000000 0.3849002 0.4082483), wk = 0.0082305 k( 29) = ( 0.0000000 0.3849002 -0.6804138), wk = 0.0082305 k( 30) = ( 0.0000000 0.3849002 -0.5443311), wk = 0.0082305 k( 31) = ( 0.0000000 0.3849002 -0.4082483), wk = 0.0082305 k( 32) = ( 0.0000000 0.3849002 -0.2721655), wk = 0.0082305 k( 33) = ( 0.0000000 0.5132002 -0.1814437), wk = 0.0082305 k( 34) = ( 0.0000000 0.5132002 -0.0453609), wk = 0.0082305 k( 35) = ( 0.0000000 0.5132002 0.0907218), wk = 0.0082305 k( 36) = ( 0.0000000 0.5132002 0.2268046), wk = 0.0082305 k( 37) = ( 0.0000000 0.5132002 0.3628874), wk = 0.0082305 k( 38) = ( 0.0000000 0.5132002 -0.7257747), wk = 0.0082305 k( 39) = ( 0.0000000 0.5132002 -0.5896920), wk = 0.0082305 k( 40) = ( 0.0000000 0.5132002 -0.4536092), wk = 0.0082305 k( 41) = ( 0.0000000 0.5132002 -0.3175264), wk = 0.0082305 k( 42) = ( 0.1111111 0.1924501 -0.1360828), wk = 0.0164609 k( 43) = ( 0.1111111 0.1924501 -0.0000000), wk = 0.0082305 k( 44) = ( 0.1111111 0.1924501 0.2721655), wk = 0.0164609 k( 45) = ( 0.1111111 0.1924501 0.4082483), wk = 0.0164609 k( 46) = ( 0.1111111 0.1924501 -0.6804138), wk = 0.0164609 k( 47) = ( 0.1111111 0.3207501 -0.1814437), wk = 0.0164609 k( 48) = ( 0.1111111 0.3207501 -0.0453609), wk = 0.0164609 k( 49) = ( 0.1111111 0.3207501 0.0907218), wk = 0.0164609 k( 50) = ( 0.1111111 0.3207501 0.2268046), wk = 0.0164609 k( 51) = ( 0.1111111 0.3207501 0.3628874), wk = 0.0164609 k( 52) = ( 0.1111111 0.3207501 -0.7257747), wk = 0.0164609 k( 53) = ( 0.1111111 0.3207501 -0.5896920), wk = 0.0164609 k( 54) = ( 0.1111111 0.3207501 -0.4536092), wk = 0.0164609 k( 55) = ( 0.1111111 0.3207501 -0.3175264), wk = 0.0164609 k( 56) = ( 0.1111111 0.4490502 -0.2268046), wk = 0.0164609 k( 57) = ( 0.1111111 0.4490502 -0.0907218), wk = 0.0164609 k( 58) = ( 0.1111111 0.4490502 0.0453609), wk = 0.0164609 k( 59) = ( 0.1111111 0.4490502 0.1814437), wk = 0.0164609 k( 60) = ( 0.1111111 0.4490502 0.3175264), wk = 0.0164609 k( 61) = ( 0.1111111 0.4490502 -0.7711357), wk = 0.0164609 k( 62) = ( 0.1111111 0.4490502 -0.6350529), wk = 0.0164609 k( 63) = ( 0.1111111 0.4490502 -0.4989701), wk = 0.0164609 k( 64) = ( 0.1111111 0.4490502 -0.3628874), wk = 0.0164609 k( 65) = ( 0.1111111 -0.5773503 0.1360828), wk = 0.0164609 k( 66) = ( 0.1111111 -0.5773503 0.4082483), wk = 0.0164609 k( 67) = ( 0.1111111 -0.5773503 0.5443311), wk = 0.0164609 k( 68) = ( 0.1111111 -0.5773503 0.6804138), wk = 0.0164609 k( 69) = ( 0.1111111 -0.5773503 -0.4082483), wk = 0.0082305 k( 70) = ( 0.2222222 0.3849002 -0.2721655), wk = 0.0164609 k( 71) = ( 0.2222222 0.3849002 -0.1360828), wk = 0.0164609 k( 72) = ( 0.2222222 0.3849002 -0.0000000), wk = 0.0082305 k( 73) = ( 0.2222222 0.3849002 -0.8164966), wk = 0.0164609 k( 74) = ( 0.2222222 0.3849002 -0.6804138), wk = 0.0164609 k( 75) = ( 0.2222222 -0.6415003 0.0907218), wk = 0.0164609 k( 76) = ( 0.2222222 -0.6415003 0.2268046), wk = 0.0164609 k( 77) = ( 0.2222222 -0.6415003 0.3628874), wk = 0.0164609 k( 78) = ( 0.2222222 -0.6415003 0.4989701), wk = 0.0164609 k( 79) = ( 0.2222222 -0.6415003 0.6350529), wk = 0.0164609 k( 80) = ( 0.2222222 -0.6415003 -0.4536092), wk = 0.0164609 k( 81) = ( 0.2222222 -0.6415003 -0.3175264), wk = 0.0164609 k( 82) = ( 0.2222222 -0.6415003 -0.1814437), wk = 0.0164609 k( 83) = ( 0.2222222 -0.6415003 -0.0453609), wk = 0.0164609 k( 84) = ( 0.3333333 -0.5773503 -0.0000000), wk = 0.0082305 k( 85) = ( 0.3333333 -0.5773503 0.1360828), wk = 0.0164609 cryst. coord. k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0013717 k( 2) = ( 0.0000000 0.0000000 0.1111111), wk = 0.0027435 k( 3) = ( 0.0000000 0.0000000 0.2222222), wk = 0.0027435 k( 4) = ( 0.0000000 0.0000000 0.3333333), wk = 0.0027435 k( 5) = ( 0.0000000 0.0000000 0.4444444), wk = 0.0027435 k( 6) = ( 0.0000000 0.1111111 0.0000000), wk = 0.0082305 k( 7) = ( 0.0000000 0.1111111 0.1111111), wk = 0.0082305 k( 8) = ( 0.0000000 0.1111111 0.2222222), wk = 0.0082305 k( 9) = ( 0.0000000 0.1111111 0.3333333), wk = 0.0082305 k( 10) = ( 0.0000000 0.1111111 0.4444444), wk = 0.0082305 k( 11) = ( 0.0000000 0.1111111 -0.4444444), wk = 0.0082305 k( 12) = ( 0.0000000 0.1111111 -0.3333333), wk = 0.0082305 k( 13) = ( 0.0000000 0.1111111 -0.2222222), wk = 0.0082305 k( 14) = ( 0.0000000 0.1111111 -0.1111111), wk = 0.0082305 k( 15) = ( 0.0000000 0.2222222 0.0000000), wk = 0.0082305 k( 16) = ( 0.0000000 0.2222222 0.1111111), wk = 0.0082305 k( 17) = ( 0.0000000 0.2222222 0.2222222), wk = 0.0082305 k( 18) = ( 0.0000000 0.2222222 0.3333333), wk = 0.0082305 k( 19) = ( 0.0000000 0.2222222 0.4444444), wk = 0.0082305 k( 20) = ( 0.0000000 0.2222222 -0.4444444), wk = 0.0082305 k( 21) = ( 0.0000000 0.2222222 -0.3333333), wk = 0.0082305 k( 22) = ( 0.0000000 0.2222222 -0.2222222), wk = 0.0082305 k( 23) = ( 0.0000000 0.2222222 -0.1111111), wk = 0.0082305 k( 24) = ( 0.0000000 0.3333333 0.0000000), wk = 0.0082305 k( 25) = ( 0.0000000 0.3333333 0.1111111), wk = 0.0082305 k( 26) = ( 0.0000000 0.3333333 0.2222222), wk = 0.0082305 k( 27) = ( 0.0000000 0.3333333 0.3333333), wk = 0.0082305 k( 28) = ( 0.0000000 0.3333333 0.4444444), wk = 0.0082305 k( 29) = ( 0.0000000 0.3333333 -0.4444444), wk = 0.0082305 k( 30) = ( 0.0000000 0.3333333 -0.3333333), wk = 0.0082305 k( 31) = ( 0.0000000 0.3333333 -0.2222222), wk = 0.0082305 k( 32) = ( 0.0000000 0.3333333 -0.1111111), wk = 0.0082305 k( 33) = ( 0.0000000 0.4444444 0.0000000), wk = 0.0082305 k( 34) = ( 0.0000000 0.4444444 0.1111111), wk = 0.0082305 k( 35) = ( 0.0000000 0.4444444 0.2222222), wk = 0.0082305 k( 36) = ( 0.0000000 0.4444444 0.3333333), wk = 0.0082305 k( 37) = ( 0.0000000 0.4444444 0.4444444), wk = 0.0082305 k( 38) = ( 0.0000000 0.4444444 -0.4444444), wk = 0.0082305 k( 39) = ( 0.0000000 0.4444444 -0.3333333), wk = 0.0082305 k( 40) = ( 0.0000000 0.4444444 -0.2222222), wk = 0.0082305 k( 41) = ( 0.0000000 0.4444444 -0.1111111), wk = 0.0082305 k( 42) = ( 0.1111111 0.2222222 -0.0000000), wk = 0.0164609 k( 43) = ( 0.1111111 0.2222222 0.1111111), wk = 0.0082305 k( 44) = ( 0.1111111 0.2222222 0.3333333), wk = 0.0164609 k( 45) = ( 0.1111111 0.2222222 0.4444444), wk = 0.0164609 k( 46) = ( 0.1111111 0.2222222 -0.4444444), wk = 0.0164609 k( 47) = ( 0.1111111 0.3333333 -0.0000000), wk = 0.0164609 k( 48) = ( 0.1111111 0.3333333 0.1111111), wk = 0.0164609 k( 49) = ( 0.1111111 0.3333333 0.2222222), wk = 0.0164609 k( 50) = ( 0.1111111 0.3333333 0.3333333), wk = 0.0164609 k( 51) = ( 0.1111111 0.3333333 0.4444444), wk = 0.0164609 k( 52) = ( 0.1111111 0.3333333 -0.4444444), wk = 0.0164609 k( 53) = ( 0.1111111 0.3333333 -0.3333333), wk = 0.0164609 k( 54) = ( 0.1111111 0.3333333 -0.2222222), wk = 0.0164609 k( 55) = ( 0.1111111 0.3333333 -0.1111111), wk = 0.0164609 k( 56) = ( 0.1111111 0.4444444 0.0000000), wk = 0.0164609 k( 57) = ( 0.1111111 0.4444444 0.1111111), wk = 0.0164609 k( 58) = ( 0.1111111 0.4444444 0.2222222), wk = 0.0164609 k( 59) = ( 0.1111111 0.4444444 0.3333333), wk = 0.0164609 k( 60) = ( 0.1111111 0.4444444 0.4444444), wk = 0.0164609 k( 61) = ( 0.1111111 0.4444444 -0.4444444), wk = 0.0164609 k( 62) = ( 0.1111111 0.4444444 -0.3333333), wk = 0.0164609 k( 63) = ( 0.1111111 0.4444444 -0.2222222), wk = 0.0164609 k( 64) = ( 0.1111111 0.4444444 -0.1111111), wk = 0.0164609 k( 65) = ( 0.1111111 -0.4444444 -0.0000000), wk = 0.0164609 k( 66) = ( 0.1111111 -0.4444444 0.2222222), wk = 0.0164609 k( 67) = ( 0.1111111 -0.4444444 0.3333333), wk = 0.0164609 k( 68) = ( 0.1111111 -0.4444444 0.4444444), wk = 0.0164609 k( 69) = ( 0.1111111 -0.4444444 -0.4444444), wk = 0.0082305 k( 70) = ( 0.2222222 0.4444444 -0.0000000), wk = 0.0164609 k( 71) = ( 0.2222222 0.4444444 0.1111111), wk = 0.0164609 k( 72) = ( 0.2222222 0.4444444 0.2222222), wk = 0.0082305 k( 73) = ( 0.2222222 0.4444444 -0.4444444), wk = 0.0164609 k( 74) = ( 0.2222222 0.4444444 -0.3333333), wk = 0.0164609 k( 75) = ( 0.2222222 -0.4444444 -0.0000000), wk = 0.0164609 k( 76) = ( 0.2222222 -0.4444444 0.1111111), wk = 0.0164609 k( 77) = ( 0.2222222 -0.4444444 0.2222222), wk = 0.0164609 k( 78) = ( 0.2222222 -0.4444444 0.3333333), wk = 0.0164609 k( 79) = ( 0.2222222 -0.4444444 0.4444444), wk = 0.0164609 k( 80) = ( 0.2222222 -0.4444444 -0.4444444), wk = 0.0164609 k( 81) = ( 0.2222222 -0.4444444 -0.3333333), wk = 0.0164609 k( 82) = ( 0.2222222 -0.4444444 -0.2222222), wk = 0.0164609 k( 83) = ( 0.2222222 -0.4444444 -0.1111111), wk = 0.0164609 k( 84) = ( 0.3333333 -0.3333333 -0.0000000), wk = 0.0082305 k( 85) = ( 0.3333333 -0.3333333 0.1111111), wk = 0.0164609 Dense grid: 27989 G-vectors FFT dimensions: ( 45, 45, 45) Smooth grid: 6231 G-vectors FFT dimensions: ( 25, 25, 25) Largest allocated arrays est. size (Mb) dimensions Kohn-Sham Wavefunctions 0.01 Mb ( 36, 22) NL pseudopotentials 0.01 Mb ( 18, 48) Each V/rho on FFT grid 0.03 Mb ( 2025) Each G-vector array 0.00 Mb ( 583) G-vector shells 0.00 Mb ( 223) Largest temporary arrays est. size (Mb) dimensions Auxiliary wavefunctions 0.05 Mb ( 36, 88) Each subspace H/S matrix 0.12 Mb ( 88, 88) Each matrix 0.03 Mb ( 48, 2, 22) Arrays for rho mixing 0.25 Mb ( 2025, 8) Initial potential from superposition of free atoms starting charge 13.99939, renormalised to 14.00000 Starting wfc are 26 randomized atomic wfcs total cpu time spent up to now is 55.8 secs per-process dynamical memory: 26.4 Mb Self-consistent Calculation iteration # 1 ecut= 41.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 1.00E-02, avg # of iterations = 3.9 total cpu time spent up to now is 63.6 secs total energy = -79.77378066 Ry Harris-Foulkes estimate = -80.14827948 Ry estimated scf accuracy < 0.83841647 Ry iteration # 2 ecut= 41.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 5.99E-03, avg # of iterations = 1.2 total cpu time spent up to now is 66.7 secs total energy = -79.97639783 Ry Harris-Foulkes estimate = -80.02303005 Ry estimated scf accuracy < 0.13718519 Ry iteration # 3 ecut= 41.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 9.80E-04, avg # of iterations = 1.1 total cpu time spent up to now is 69.3 secs total energy = -79.99502726 Ry Harris-Foulkes estimate = -79.99595687 Ry estimated scf accuracy < 0.00441790 Ry iteration # 4 ecut= 41.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 3.16E-05, avg # of iterations = 2.7 total cpu time spent up to now is 72.7 secs total energy = -79.99539348 Ry Harris-Foulkes estimate = -79.99593819 Ry estimated scf accuracy < 0.00188371 Ry iteration # 5 ecut= 41.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 1.35E-05, avg # of iterations = 1.1 total cpu time spent up to now is 75.2 secs total energy = -79.99564783 Ry Harris-Foulkes estimate = -79.99567138 Ry estimated scf accuracy < 0.00006678 Ry iteration # 6 ecut= 41.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 4.77E-07, avg # of iterations = 2.4 total cpu time spent up to now is 78.2 secs total energy = -79.99566635 Ry Harris-Foulkes estimate = -79.99566663 Ry estimated scf accuracy < 0.00000892 Ry iteration # 7 ecut= 41.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 6.37E-08, avg # of iterations = 1.1 total cpu time spent up to now is 80.7 secs total energy = -79.99566794 Ry Harris-Foulkes estimate = -79.99566732 Ry estimated scf accuracy < 0.00000042 Ry iteration # 8 ecut= 41.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 3.00E-09, avg # of iterations = 2.1 total cpu time spent up to now is 83.8 secs total energy = -79.99566839 Ry Harris-Foulkes estimate = -79.99566804 Ry estimated scf accuracy < 0.00000004 Ry iteration # 9 ecut= 41.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 2.81E-10, avg # of iterations = 2.0 total cpu time spent up to now is 87.2 secs total energy = -79.99566856 Ry Harris-Foulkes estimate = -79.99566839 Ry estimated scf accuracy < 0.00000002 Ry iteration # 10 ecut= 41.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 1.64E-10, avg # of iterations = 1.0 total cpu time spent up to now is 89.7 secs total energy = -79.99566864 Ry Harris-Foulkes estimate = -79.99566856 Ry estimated scf accuracy < 0.00000001 Ry iteration # 11 ecut= 41.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 8.73E-11, avg # of iterations = 1.3 total cpu time spent up to now is 92.3 secs End of self-consistent calculation k = 0.0000 0.0000 0.0000 ( 749 PWs) bands (ev): -1.9086 -1.9086 4.4328 4.4328 4.4328 4.4328 4.6140 4.6140 7.2036 7.2036 7.2036 7.2036 15.0940 15.0940 15.0940 15.0940 15.2068 15.2068 15.2750 15.2750 23.7543 23.7544 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 ( 785 PWs) bands (ev): -1.7505 -1.7505 4.4209 4.4209 4.4885 4.5264 4.6712 4.6712 7.1509 7.1659 7.1659 7.2248 14.3221 14.3221 14.8956 14.9619 15.0068 15.0068 15.8952 15.8952 23.0636 23.0636 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.2722 ( 791 PWs) bands (ev): -1.3436 -1.3436 4.4438 4.4438 4.6429 4.7089 4.8602 4.8602 7.1266 7.1266 7.1466 7.2728 12.7100 12.7100 14.4161 14.5198 14.5330 14.5330 16.9860 16.9860 21.5453 21.5453 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 ( 769 PWs) bands (ev): -0.8836 -0.8836 4.7701 4.7701 4.7823 4.8447 5.0406 5.0406 7.2119 7.2119 7.3098 7.4336 10.6907 10.6907 13.8017 13.8987 13.9029 13.9029 18.0800 18.0800 20.7347 20.7347 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 ( 778 PWs) bands (ev): -0.6002 -0.6002 4.8520 4.8766 5.1049 5.1049 5.4443 5.4443 7.3548 7.3548 7.5544 7.6069 9.0074 9.0074 13.3536 13.3949 13.4223 13.4223 18.4426 18.4426 20.9024 20.9024 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 ( 785 PWs) bands (ev): -1.7505 -1.7505 4.4209 4.4209 4.4885 4.5264 4.6712 4.6712 7.1509 7.1659 7.1659 7.2248 14.3221 14.3221 14.8956 14.9619 15.0068 15.0068 15.8952 15.8952 23.0636 23.0636 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.0907 ( 789 PWs) bands (ev): -1.6977 -1.6977 4.3456 4.3456 4.5804 4.5804 4.7231 4.7231 7.0599 7.0599 7.2690 7.2690 14.5445 14.5445 14.6292 14.6292 14.7430 14.7430 16.0349 16.0349 23.2758 23.2759 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.2268 ( 793 PWs) bands (ev): -1.3748 -1.3711 4.2910 4.2986 4.7396 4.7795 4.9122 4.9128 6.9506 6.9708 7.3039 7.3452 13.2773 13.3180 14.0964 14.1325 14.4302 14.5178 16.8475 16.8702 22.1737 22.2459 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.1283 0.3629 ( 786 PWs) bands (ev): -0.9340 -0.9235 4.4703 4.4730 4.9188 4.9576 5.1174 5.1216 7.0335 7.0496 7.4041 7.4667 11.3438 11.3605 13.4756 13.5060 13.8740 13.9839 18.0295 18.0538 21.1309 21.1611 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 ( 780 PWs) bands (ev): -0.5992 -0.5818 4.7789 4.8348 5.1271 5.1493 5.3221 5.3546 7.3345 7.3372 7.5574 7.6079 9.4172 9.4460 13.0693 13.0801 13.2205 13.3120 18.7620 18.7776 20.8734 20.8876 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 ( 781 PWs) bands (ev): -0.5110 -0.4907 4.8740 4.8874 5.1728 5.1861 5.6048 5.6428 7.3648 7.3763 7.6719 7.7115 8.6833 8.7889 12.7655 12.8315 13.1781 13.2185 18.8773 18.8923 20.9649 20.9683 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 ( 787 PWs) bands (ev): -0.6922 -0.6748 4.8439 4.8887 4.9950 5.0224 5.1430 5.1457 7.1164 7.1916 7.5682 7.6139 10.0472 10.0734 12.8612 12.8878 13.7335 13.8010 18.7223 18.7431 20.7781 20.7821 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 ( 787 PWs) bands (ev): -1.0866 -1.0762 4.4806 4.5096 4.7652 4.8416 4.9899 5.0040 6.9629 7.0470 7.3481 7.4364 12.0445 12.0693 13.3538 13.3654 14.4084 14.4800 17.7611 17.7848 21.3491 21.3831 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 ( 793 PWs) bands (ev): -1.5105 -1.5068 4.3696 4.3938 4.6007 4.6614 4.7962 4.8082 7.0182 7.0823 7.2214 7.2983 13.7172 13.7680 14.0634 14.0772 14.8689 14.9239 16.5862 16.6060 22.4017 22.5570 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.2566-0.0907 ( 791 PWs) bands (ev): -1.3436 -1.3436 4.4438 4.4438 4.6429 4.7089 4.8602 4.8602 7.1266 7.1266 7.1466 7.2728 12.7100 12.7100 14.4161 14.5198 14.5330 14.5330 16.9860 16.9860 21.5453 21.5453 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 ( 793 PWs) bands (ev): -1.3748 -1.3711 4.2910 4.2986 4.7396 4.7795 4.9122 4.9128 6.9506 6.9708 7.3039 7.3452 13.2773 13.3180 14.0964 14.1325 14.4302 14.5178 16.8475 16.8702 22.1737 22.2459 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.2566 0.1814 ( 785 PWs) bands (ev): -1.1552 -1.1552 4.1186 4.1186 5.0116 5.0116 5.1504 5.1504 6.7831 6.7831 7.4297 7.4297 13.3662 13.3662 13.5028 13.5028 13.7108 13.7108 17.0916 17.0916 22.3485 22.3485 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.2566 0.3175 ( 795 PWs) bands (ev): -0.8006 -0.7900 4.1413 4.1472 5.2514 5.2723 5.4074 5.4320 6.8314 6.8336 7.5217 7.5423 11.8380 11.9068 12.7491 12.7630 13.1888 13.3369 17.9345 17.9673 21.8867 21.9469 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.2566 0.4536 ( 785 PWs) bands (ev): -0.4898 -0.4654 4.4089 4.4527 5.4151 5.4608 5.5759 5.6251 7.2764 7.3201 7.6106 7.6294 9.9073 9.9091 12.3337 12.3377 12.5324 12.6687 18.9526 18.9690 21.3951 21.4540 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 ( 779 PWs) bands (ev): -0.3615 -0.3274 4.6593 4.7258 5.4716 5.5329 5.8559 5.9688 7.3677 7.4233 7.7114 7.7882 8.7078 8.8767 11.7629 11.9025 12.5100 12.5711 19.4937 19.5048 21.1903 21.2327 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 ( 781 PWs) bands (ev): -0.4489 -0.4147 4.8081 4.8399 5.3534 5.4165 5.5033 5.5726 7.0588 7.1716 7.6278 7.6872 9.6984 9.8305 11.3877 11.4780 13.1551 13.2389 19.8007 19.8085 20.7565 20.7693 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 ( 784 PWs) bands (ev): -0.7279 -0.7037 4.7890 4.8288 4.8768 4.9053 5.1781 5.2120 6.8990 7.0194 7.6145 7.6553 11.2269 11.2532 11.7832 11.8817 13.9052 13.9916 19.0263 19.0534 21.0058 21.0080 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.2566-0.2268 ( 787 PWs) bands (ev): -1.0866 -1.0762 4.4806 4.5096 4.7652 4.8416 4.9899 5.0040 6.9629 7.0470 7.3481 7.4364 12.0445 12.0693 13.3538 13.3654 14.4084 14.4800 17.7611 17.7848 21.3491 21.3831 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 ( 769 PWs) bands (ev): -0.8836 -0.8836 4.7701 4.7701 4.7823 4.8447 5.0406 5.0406 7.2119 7.2119 7.3098 7.4336 10.6907 10.6907 13.8017 13.8987 13.9029 13.9029 18.0800 18.0800 20.7347 20.7347 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 ( 786 PWs) bands (ev): -0.9340 -0.9235 4.4703 4.4730 4.9188 4.9576 5.1174 5.1216 7.0335 7.0496 7.4041 7.4667 11.3438 11.3605 13.4756 13.5060 13.8740 13.9839 18.0295 18.0538 21.1309 21.1611 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 ( 795 PWs) bands (ev): -0.8006 -0.7900 4.1413 4.1472 5.2514 5.2723 5.4074 5.4320 6.8314 6.8336 7.5217 7.5423 11.8380 11.9068 12.7491 12.7630 13.1888 13.3369 17.9345 17.9673 21.8867 21.9469 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.3849 0.2722 ( 797 PWs) bands (ev): -0.5506 -0.5506 3.9874 3.9874 5.6686 5.6686 5.8100 5.8100 6.7543 6.7543 7.6222 7.6222 11.8381 11.8381 12.0010 12.0010 12.1376 12.1376 18.0391 18.0391 22.0088 22.0088 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.3849 0.4082 ( 778 PWs) bands (ev): -0.3289 -0.3112 4.0785 4.1039 5.8803 5.9328 6.0213 6.1052 7.1525 7.2524 7.6787 7.6942 10.2772 10.3522 11.4359 11.4379 11.6147 11.7756 18.6549 18.6790 21.9070 21.9532 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 ( 776 PWs) bands (ev): -0.2257 -0.1915 4.3255 4.3885 5.9399 6.0345 6.1484 6.3599 7.4214 7.5849 7.8076 7.8568 8.9571 8.9895 10.9372 11.1328 11.6154 11.6811 19.3074 19.3096 21.9372 22.0048 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.5318 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.3849-0.5443 ( 792 PWs) bands (ev): -0.2713 -0.2303 4.5811 4.6493 5.7082 5.8100 6.2465 6.4621 7.1163 7.1864 7.3263 7.4174 9.6473 9.7830 10.3725 10.5407 12.3254 12.4117 19.7471 19.7820 21.5461 21.6037 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 ( 781 PWs) bands (ev): -0.4489 -0.4147 4.8081 4.8399 5.3534 5.4165 5.5033 5.5726 7.0588 7.1716 7.6278 7.6872 9.6984 9.8305 11.3877 11.4780 13.1551 13.2389 19.8007 19.8085 20.7565 20.7693 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 ( 787 PWs) bands (ev): -0.6922 -0.6748 4.8439 4.8887 4.9950 5.0224 5.1430 5.1457 7.1164 7.1916 7.5682 7.6139 10.0472 10.0734 12.8612 12.8878 13.7335 13.8010 18.7223 18.7431 20.7781 20.7821 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 ( 778 PWs) bands (ev): -0.6002 -0.6002 4.8520 4.8766 5.1049 5.1049 5.4443 5.4443 7.3548 7.3548 7.5544 7.6069 9.0074 9.0074 13.3536 13.3949 13.4223 13.4223 18.4426 18.4426 20.9024 20.9024 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 ( 780 PWs) bands (ev): -0.5992 -0.5818 4.7789 4.8348 5.1271 5.1493 5.3221 5.3546 7.3345 7.3372 7.5574 7.6079 9.4171 9.4460 13.0693 13.0801 13.2205 13.3120 18.7620 18.7776 20.8734 20.8876 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 ( 785 PWs) bands (ev): -0.4898 -0.4654 4.4089 4.4527 5.4151 5.4608 5.5759 5.6251 7.2764 7.3201 7.6106 7.6294 9.9073 9.9091 12.3337 12.3377 12.5324 12.6687 18.9526 18.9690 21.3951 21.4540 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 ( 778 PWs) bands (ev): -0.3289 -0.3112 4.0785 4.1039 5.8803 5.9328 6.0213 6.1052 7.1525 7.2524 7.6787 7.6942 10.2772 10.3522 11.4359 11.4379 11.6147 11.7756 18.6549 18.6790 21.9070 21.9532 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 ( 781 PWs) bands (ev): -0.1938 -0.1938 3.9650 3.9650 6.3213 6.3213 6.4223 6.4223 7.2674 7.2674 7.7785 7.7785 10.2913 10.2913 10.7807 10.7807 10.8641 10.8641 18.6059 18.6059 21.8318 21.8318 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9959 0.9959 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.5132-0.7258 ( 776 PWs) bands (ev): -0.1619 -0.1413 4.0582 4.0914 6.2967 6.3476 6.3727 6.5457 7.4795 7.7093 7.8034 7.8710 9.3323 9.4520 10.6625 10.8047 10.9257 10.9372 18.8952 18.9122 21.9216 21.9620 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9999 0.7250 0.5307 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.5132-0.5897 ( 776 PWs) bands (ev): -0.2257 -0.1915 4.3255 4.3885 5.9399 6.0345 6.1484 6.3599 7.4214 7.5849 7.8076 7.8568 8.9571 8.9895 10.9372 11.1328 11.6154 11.6811 19.3074 19.3096 21.9372 22.0048 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.5318 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.5132-0.4536 ( 779 PWs) bands (ev): -0.3615 -0.3274 4.6593 4.7258 5.4716 5.5329 5.8559 5.9688 7.3677 7.4233 7.7114 7.7882 8.7078 8.8767 11.7629 11.9025 12.5100 12.5711 19.4937 19.5048 21.1903 21.2327 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 ( 781 PWs) bands (ev): -0.5110 -0.4907 4.8740 4.8874 5.1728 5.1861 5.6048 5.6428 7.3648 7.3763 7.6719 7.7115 8.6833 8.7889 12.7655 12.8315 13.1781 13.2185 18.8773 18.8923 20.9649 20.9683 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 ( 793 PWs) bands (ev): -1.3748 -1.3711 4.2910 4.2986 4.7396 4.7795 4.9122 4.9128 6.9506 6.9708 7.3039 7.3452 13.2773 13.3180 14.0964 14.1325 14.4302 14.5178 16.8475 16.8702 22.1737 22.2459 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1111 0.1925-0.0000 ( 793 PWs) bands (ev): -1.5105 -1.5068 4.3696 4.3938 4.6007 4.6614 4.7962 4.8082 7.0182 7.0823 7.2214 7.2983 13.7172 13.7680 14.0634 14.0772 14.8689 14.9239 16.5862 16.6060 22.4017 22.5570 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1111 0.1925 0.2722 ( 788 PWs) bands (ev): -1.0339 -1.0227 4.2959 4.3028 4.9314 4.9884 5.1138 5.1618 6.8614 6.9261 7.4206 7.4773 12.4527 12.5840 12.7931 12.9125 14.0917 14.2058 17.7377 17.7749 21.8519 21.9513 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1111 0.1925 0.4082 ( 785 PWs) bands (ev): -0.6588 -0.6361 4.5660 4.5952 5.0541 5.0670 5.3859 5.4383 6.9863 7.0929 7.6039 7.6454 10.6685 10.6903 12.1839 12.2558 13.4783 13.6093 18.9025 18.9368 21.1659 21.2102 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 ( 785 PWs) bands (ev): -0.4324 -0.4015 4.7821 4.8738 5.1652 5.2608 5.7531 5.8111 7.2140 7.3456 7.6995 7.8199 8.9883 9.1242 11.9767 12.1081 12.8216 12.9695 19.4661 19.4904 20.9715 21.0034 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 ( 786 PWs) bands (ev): -0.9340 -0.9235 4.4703 4.4730 4.9188 4.9576 5.1174 5.1216 7.0335 7.0496 7.4041 7.4667 11.3438 11.3605 13.4756 13.5060 13.8740 13.9839 18.0295 18.0538 21.1309 21.1611 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 ( 787 PWs) bands (ev): -1.0866 -1.0762 4.4806 4.5096 4.7652 4.8416 4.9899 5.0040 6.9629 7.0470 7.3481 7.4364 12.0445 12.0693 13.3538 13.3654 14.4084 14.4800 17.7611 17.7848 21.3491 21.3831 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 ( 788 PWs) bands (ev): -1.0339 -1.0227 4.2959 4.3028 4.9314 4.9884 5.1138 5.1618 6.8614 6.9261 7.4206 7.4773 12.4527 12.5840 12.7931 12.9125 14.0917 14.2058 17.7377 17.7749 21.8519 21.9513 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1111 0.3208 0.2268 ( 795 PWs) bands (ev): -0.8006 -0.7900 4.1413 4.1472 5.2514 5.2723 5.4074 5.4320 6.8314 6.8336 7.5217 7.5423 11.8380 11.9068 12.7491 12.7630 13.1888 13.3369 17.9345 17.9673 21.8867 21.9469 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1111 0.3208 0.3629 ( 783 PWs) bands (ev): -0.5118 -0.4910 4.2201 4.2462 5.4077 5.4180 5.7767 5.8464 6.9483 7.0713 7.6290 7.6678 10.9239 10.9928 11.5040 11.6216 12.6563 12.8397 18.6837 18.7264 21.8522 21.9209 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.7514 0.0188 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1111 0.3208-0.7258 ( 775 PWs) bands (ev): -0.3105 -0.2763 4.4624 4.5422 5.4499 5.5470 6.1502 6.2163 7.1753 7.3819 7.7680 7.8702 9.4201 9.5380 11.0038 11.1611 12.1232 12.3250 19.5027 19.5363 21.7003 21.7763 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0084 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1111 0.3208-0.5897 ( 777 PWs) bands (ev): -0.2708 -0.2302 4.6404 4.7471 5.4474 5.5761 6.4222 6.5458 6.8566 7.0664 7.7810 7.8992 9.1443 9.3044 10.7037 10.8809 12.1628 12.3398 19.9152 19.9595 21.4970 21.5620 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9861 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1111 0.3208-0.4536 ( 774 PWs) bands (ev): -0.4000 -0.3640 4.7278 4.8608 5.0915 5.2261 5.9260 5.9684 6.9765 7.1585 7.6490 7.7316 10.1825 10.3306 10.7035 10.7892 12.8321 12.9833 19.9387 19.9594 21.0472 21.1117 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1111 0.3208-0.3175 ( 785 PWs) bands (ev): -0.6588 -0.6361 4.5660 4.5952 5.0541 5.0670 5.3859 5.4383 6.9863 7.0929 7.6039 7.6454 10.6685 10.6903 12.1839 12.2558 13.4783 13.6093 18.9025 18.9368 21.1659 21.2102 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 ( 780 PWs) bands (ev): -0.5992 -0.5818 4.7789 4.8348 5.1271 5.1493 5.3221 5.3546 7.3345 7.3372 7.5574 7.6079 9.4171 9.4460 13.0693 13.0801 13.2205 13.3120 18.7620 18.7776 20.8734 20.8876 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 ( 787 PWs) bands (ev): -0.6922 -0.6748 4.8439 4.8887 4.9950 5.0224 5.1430 5.1457 7.1164 7.1916 7.5682 7.6139 10.0472 10.0734 12.8612 12.8878 13.7335 13.8010 18.7223 18.7431 20.7781 20.7821 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 ( 785 PWs) bands (ev): -0.6588 -0.6361 4.5660 4.5952 5.0541 5.0670 5.3859 5.4383 6.9863 7.0929 7.6039 7.6454 10.6685 10.6903 12.1839 12.2558 13.4783 13.6093 18.9025 18.9368 21.1659 21.2102 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 ( 783 PWs) bands (ev): -0.5118 -0.4910 4.2201 4.2462 5.4077 5.4180 5.7767 5.8464 6.9483 7.0713 7.6290 7.6678 10.9239 10.9928 11.5040 11.6216 12.6563 12.8397 18.6837 18.7264 21.8522 21.9209 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.7514 0.0188 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1111 0.4491 0.3175 ( 778 PWs) bands (ev): -0.3289 -0.3112 4.0785 4.1039 5.8803 5.9328 6.0213 6.1052 7.1525 7.2524 7.6787 7.6942 10.2772 10.3522 11.4359 11.4379 11.6147 11.7756 18.6549 18.6790 21.9070 21.9532 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 ( 773 PWs) bands (ev): -0.2041 -0.1769 4.1669 4.2164 5.9555 6.0498 6.3879 6.4488 7.3592 7.6207 7.8121 7.8517 9.5704 9.6402 10.4587 10.5529 11.3754 11.5807 19.0866 19.1199 22.0344 22.0849 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 ( 774 PWs) bands (ev): -0.1841 -0.1455 4.3908 4.4776 5.8965 6.0425 6.3501 6.5285 7.1709 7.3992 8.1270 8.2201 8.9995 9.0973 10.1656 10.3781 11.5243 11.7217 19.5893 19.6229 22.2245 22.2882 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 ( 777 PWs) bands (ev): -0.2708 -0.2302 4.6404 4.7471 5.4474 5.5761 6.4222 6.5458 6.8566 7.0664 7.7810 7.8992 9.1443 9.3044 10.7037 10.8809 12.1628 12.3398 19.9152 19.9595 21.4970 21.5620 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9861 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1111 0.4491-0.3629 ( 785 PWs) bands (ev): -0.4324 -0.4015 4.7821 4.8738 5.1652 5.2608 5.7531 5.8111 7.2140 7.3456 7.6995 7.8199 8.9883 9.1242 11.9767 12.1081 12.8216 12.9695 19.4661 19.4904 20.9715 21.0034 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 ( 781 PWs) bands (ev): -0.5110 -0.4907 4.8740 4.8874 5.1728 5.1861 5.6048 5.6428 7.3648 7.3763 7.6719 7.7115 8.6833 8.7889 12.7655 12.8315 13.1781 13.2185 18.8773 18.8923 20.9649 20.9683 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 ( 785 PWs) bands (ev): -0.4324 -0.4015 4.7821 4.8738 5.1652 5.2608 5.7531 5.8111 7.2140 7.3456 7.6995 7.8199 8.9883 9.1242 11.9767 12.1081 12.8216 12.9695 19.4661 19.4904 20.9715 21.0034 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 ( 775 PWs) bands (ev): -0.3105 -0.2763 4.4624 4.5422 5.4499 5.5470 6.1502 6.2163 7.1753 7.3819 7.7680 7.8702 9.4201 9.5380 11.0038 11.1611 12.1232 12.3250 19.5027 19.5363 21.7003 21.7763 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0084 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1111-0.5774 0.6804 ( 773 PWs) bands (ev): -0.2041 -0.1769 4.1669 4.2164 5.9555 6.0498 6.3879 6.4488 7.3592 7.6207 7.8121 7.8517 9.5704 9.6402 10.4587 10.5529 11.3754 11.5807 19.0866 19.1199 22.0344 22.0849 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 ( 776 PWs) bands (ev): -0.1619 -0.1413 4.0582 4.0914 6.2967 6.3476 6.3727 6.5457 7.4795 7.7093 7.8034 7.8710 9.3323 9.4520 10.6625 10.8047 10.9257 10.9372 18.8952 18.9122 21.9216 21.9620 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9999 0.7250 0.5307 0.0000 0.0000 0.0000 0.0000 k = 0.2222 0.3849-0.2722 ( 785 PWs) bands (ev): -0.4898 -0.4654 4.4089 4.4527 5.4151 5.4608 5.5759 5.6251 7.2764 7.3201 7.6106 7.6294 9.9073 9.9091 12.3337 12.3377 12.5324 12.6687 18.9526 18.9690 21.3951 21.4540 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 ( 785 PWs) bands (ev): -0.6588 -0.6361 4.5660 4.5952 5.0541 5.0670 5.3859 5.4383 6.9863 7.0929 7.6039 7.6454 10.6685 10.6903 12.1839 12.2558 13.4783 13.6093 18.9025 18.9368 21.1659 21.2102 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 ( 784 PWs) bands (ev): -0.7279 -0.7037 4.7890 4.8288 4.8768 4.9053 5.1781 5.2120 6.8990 7.0194 7.6145 7.6553 11.2269 11.2532 11.7832 11.8817 13.9052 13.9916 19.0263 19.0534 21.0058 21.0080 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 = 0.2222 0.3849-0.8165 ( 775 PWs) bands (ev): -0.3105 -0.2763 4.4624 4.5422 5.4499 5.5470 6.1502 6.2163 7.1753 7.3819 7.7680 7.8702 9.4201 9.5380 11.0038 11.1611 12.1232 12.3250 19.5027 19.5363 21.7003 21.7763 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0084 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2222 0.3849-0.6804 ( 771 PWs) bands (ev): -0.2017 -0.1594 4.5580 4.6881 5.6049 5.7745 6.4185 6.4846 7.0052 7.2433 8.1773 8.2619 9.4296 9.5254 9.7915 9.9013 11.7345 11.9488 19.9931 20.0182 22.2819 22.3660 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2222-0.6415 0.0907 ( 779 PWs) bands (ev): -0.3615 -0.3274 4.6593 4.7258 5.4716 5.5329 5.8559 5.9688 7.3677 7.4233 7.7114 7.7882 8.7078 8.8767 11.7629 11.9025 12.5100 12.5711 19.4937 19.5048 21.1903 21.2327 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 ( 785 PWs) bands (ev): -0.4324 -0.4015 4.7821 4.8738 5.1652 5.2608 5.7531 5.8111 7.2140 7.3456 7.6995 7.8199 8.9883 9.1242 11.9767 12.1081 12.8216 12.9695 19.4661 19.4904 20.9715 21.0034 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 ( 781 PWs) bands (ev): -0.4489 -0.4147 4.8081 4.8399 5.3534 5.4165 5.5033 5.5726 7.0588 7.1716 7.6278 7.6872 9.6984 9.8305 11.3877 11.4780 13.1551 13.2389 19.8007 19.8085 20.7565 20.7693 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 ( 774 PWs) bands (ev): -0.4000 -0.3640 4.7278 4.8608 5.0915 5.2261 5.9260 5.9684 6.9765 7.1585 7.6490 7.7316 10.1825 10.3306 10.7035 10.7892 12.8321 12.9833 19.9387 19.9594 21.0472 21.1117 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.6351 ( 775 PWs) bands (ev): -0.3105 -0.2763 4.4624 4.5422 5.4499 5.5470 6.1502 6.2163 7.1753 7.3819 7.7680 7.8702 9.4201 9.5380 11.0038 11.1611 12.1232 12.3250 19.5027 19.5363 21.7003 21.7763 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0084 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2222-0.6415-0.4536 ( 776 PWs) bands (ev): -0.2257 -0.1915 4.3255 4.3885 5.9399 6.0345 6.1484 6.3599 7.4214 7.5849 7.8076 7.8568 8.9571 8.9895 10.9372 11.1328 11.6154 11.6811 19.3074 19.3096 21.9372 22.0048 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.5318 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2222-0.6415-0.3175 ( 774 PWs) bands (ev): -0.1841 -0.1455 4.3908 4.4776 5.8965 6.0425 6.3501 6.5285 7.1709 7.3992 8.1270 8.2201 8.9995 9.0973 10.1656 10.3781 11.5243 11.7217 19.5893 19.6229 22.2245 22.2882 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 ( 771 PWs) bands (ev): -0.2017 -0.1594 4.5580 4.6881 5.6049 5.7745 6.4185 6.4846 7.0052 7.2433 8.1773 8.2619 9.4296 9.5254 9.7915 9.9013 11.7345 11.9488 19.9931 20.0182 22.2819 22.3660 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2222-0.6415-0.0454 ( 777 PWs) bands (ev): -0.2708 -0.2302 4.6404 4.7471 5.4474 5.5761 6.4222 6.5458 6.8566 7.0664 7.7810 7.8992 9.1443 9.3044 10.7037 10.8809 12.1628 12.3398 19.9152 19.9595 21.4970 21.5620 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9861 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3333-0.5774-0.0000 ( 792 PWs) bands (ev): -0.2713 -0.2303 4.5811 4.6493 5.7082 5.8100 6.2465 6.4621 7.1163 7.1864 7.3263 7.4174 9.6473 9.7830 10.3725 10.5407 12.3254 12.4117 19.7471 19.7820 21.5461 21.6037 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3333-0.5774 0.1361 ( 777 PWs) bands (ev): -0.2708 -0.2302 4.6404 4.7471 5.4474 5.5761 6.4222 6.5458 6.8566 7.0664 7.7810 7.8992 9.1443 9.3044 10.7037 10.8809 12.1628 12.3398 19.9152 19.9595 21.4970 21.5620 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9861 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 the Fermi energy is 10.9389 ev ! total energy = -79.99566873 Ry Harris-Foulkes estimate = -79.99566864 Ry estimated scf accuracy < 1.7E-11 Ry The total energy is the sum of the following terms: one-electron contribution = 0.52837650 Ry hartree contribution = 12.40046697 Ry xc contribution = -25.96285735 Ry ewald contribution = -66.96158104 Ry smearing contrib. (-TS) = -0.00007380 Ry convergence has been achieved in 11 iterations Writing output data file PdC.save init_run : 3.80s CPU 24.32s WALL ( 1 calls) electrons : 33.23s CPU 36.99s WALL ( 1 calls) Called by init_run: wfcinit : 1.21s CPU 4.18s WALL ( 1 calls) potinit : 0.47s CPU 2.49s WALL ( 1 calls) Called by electrons: c_bands : 27.07s CPU 27.56s WALL ( 11 calls) sum_band : 4.96s CPU 5.88s WALL ( 11 calls) v_of_rho : 0.35s CPU 1.31s WALL ( 12 calls) v_h : 0.02s CPU 0.09s WALL ( 12 calls) v_xc : 0.32s CPU 0.82s WALL ( 12 calls) newd : 0.82s CPU 1.19s WALL ( 12 calls) mix_rho : 0.27s CPU 1.40s WALL ( 11 calls) Called by c_bands: init_us_2 : 0.01s CPU 0.08s WALL ( 1955 calls) cegterg : 25.84s CPU 25.89s WALL ( 935 calls) Called by sum_band: sum_band:bec : 0.19s CPU 0.49s WALL ( 935 calls) addusdens : 0.24s CPU 0.30s WALL ( 11 calls) Called by *egterg: h_psi : 17.03s CPU 18.23s WALL ( 2711 calls) s_psi : 0.76s CPU 1.15s WALL ( 2711 calls) g_psi : 0.01s CPU 0.03s WALL ( 1691 calls) cdiaghg : 3.79s CPU 4.14s WALL ( 2626 calls) cegterg:over : 1.85s CPU 1.40s WALL ( 1691 calls) cegterg:upda : 0.03s CPU 0.08s WALL ( 1691 calls) cegterg:last : 0.02s CPU 0.05s WALL ( 935 calls) Called by h_psi: h_psi:vloc : 14.50s CPU 15.39s WALL ( 2711 calls) h_psi:vnl : 2.52s CPU 2.82s WALL ( 2711 calls) add_vuspsi : 0.21s CPU 0.82s WALL ( 2711 calls) General routines calbec : 3.21s CPU 2.40s WALL ( 3646 calls) fft : 0.65s CPU 1.64s WALL ( 356 calls) ffts : 0.01s CPU 0.11s WALL ( 92 calls) fftw : 16.65s CPU 17.64s WALL ( 231696 calls) interpolate : 0.10s CPU 0.23s WALL ( 92 calls) Parallel routines fft_scatter : 12.51s CPU 13.67s WALL ( 232144 calls) PWSCF : 0m42.86s CPU 1m38.47s WALL This run was terminated on: 8:18: 0 27Aug2015 =------------------------------------------------------------------------------= JOB DONE. =------------------------------------------------------------------------------=