Program PWSCF v.5.1.1 starts on 27Aug2015 at 4: 4:33 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 Ru.rel-pbe-spn-rrkjus_psl.1.0.0.UPF: wavefunction(s) 4P 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 11 3 404 174 29 Max 20 12 4 411 183 33 Sum 955 559 169 19603 8609 1471 bravais-lattice index = 14 lattice parameter (alat) = 6.1569 a.u. unit-cell volume = 165.0292 (a.u.)^3 number of atoms/cell = 2 number of atomic types = 2 number of electrons = 20.00 number of Kohn-Sham states= 28 kinetic-energy cutoff = 53.0000 Ry charge density cutoff = 368.0000 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)= 6.156850 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 Ru read from file: /home/autes/Pseudo/Ru.rel-pbe-spn-rrkjus_psl.1.0.0.UPF MD5 check sum: 0c52cdb75a9e7ce306835bb52173403e Pseudo is Ultrasoft + core correction, Zval = 16.0 Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9656 Using radial grid of 1233 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 Ru 16.00 101.07000 Ru( 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: 19603 G-vectors FFT dimensions: ( 40, 40, 40) Smooth grid: 8609 G-vectors FFT dimensions: ( 30, 30, 30) Largest allocated arrays est. size (Mb) dimensions Kohn-Sham Wavefunctions 0.02 Mb ( 54, 28) NL pseudopotentials 0.02 Mb ( 27, 48) Each V/rho on FFT grid 0.02 Mb ( 1600) Each G-vector array 0.00 Mb ( 410) G-vector shells 0.00 Mb ( 178) Largest temporary arrays est. size (Mb) dimensions Auxiliary wavefunctions 0.09 Mb ( 54, 112) Each subspace H/S matrix 0.19 Mb ( 112, 112) Each matrix 0.04 Mb ( 48, 2, 28) Arrays for rho mixing 0.20 Mb ( 1600, 8) Check: negative/imaginary core charge= -0.000009 0.000000 Initial potential from superposition of free atoms starting charge 19.99931, renormalised to 20.00000 Starting wfc are 28 randomized atomic wfcs total cpu time spent up to now is 53.9 secs per-process dynamical memory: 26.9 Mb Self-consistent Calculation iteration # 1 ecut= 53.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 1.00E-02, avg # of iterations = 3.1 total cpu time spent up to now is 62.9 secs total energy = -209.43530186 Ry Harris-Foulkes estimate = -209.53104905 Ry estimated scf accuracy < 0.24449422 Ry iteration # 2 ecut= 53.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 1.22E-03, avg # of iterations = 1.7 total cpu time spent up to now is 67.2 secs total energy = -209.47622516 Ry Harris-Foulkes estimate = -209.48771023 Ry estimated scf accuracy < 0.04028927 Ry iteration # 3 ecut= 53.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 2.01E-04, avg # of iterations = 1.0 total cpu time spent up to now is 70.8 secs total energy = -209.47830808 Ry Harris-Foulkes estimate = -209.48071389 Ry estimated scf accuracy < 0.00894860 Ry iteration # 4 ecut= 53.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 4.47E-05, avg # of iterations = 2.2 total cpu time spent up to now is 74.9 secs total energy = -209.47901279 Ry Harris-Foulkes estimate = -209.47911890 Ry estimated scf accuracy < 0.00079443 Ry iteration # 5 ecut= 53.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 3.97E-06, avg # of iterations = 1.7 total cpu time spent up to now is 78.6 secs total energy = -209.47891754 Ry Harris-Foulkes estimate = -209.47907041 Ry estimated scf accuracy < 0.00140574 Ry iteration # 6 ecut= 53.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 3.97E-06, avg # of iterations = 1.0 total cpu time spent up to now is 82.1 secs total energy = -209.47900289 Ry Harris-Foulkes estimate = -209.47894166 Ry estimated scf accuracy < 0.00019405 Ry iteration # 7 ecut= 53.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 9.70E-07, avg # of iterations = 1.0 total cpu time spent up to now is 85.5 secs total energy = -209.47902279 Ry Harris-Foulkes estimate = -209.47902592 Ry estimated scf accuracy < 0.00001309 Ry iteration # 8 ecut= 53.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 6.54E-08, avg # of iterations = 2.0 total cpu time spent up to now is 89.9 secs total energy = -209.47905682 Ry Harris-Foulkes estimate = -209.47902448 Ry estimated scf accuracy < 0.00003220 Ry iteration # 9 ecut= 53.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 6.54E-08, avg # of iterations = 2.0 total cpu time spent up to now is 93.8 secs total energy = -209.47905673 Ry Harris-Foulkes estimate = -209.47905756 Ry estimated scf accuracy < 0.00000328 Ry iteration # 10 ecut= 53.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 1.64E-08, avg # of iterations = 1.2 total cpu time spent up to now is 97.4 secs total energy = -209.47906113 Ry Harris-Foulkes estimate = -209.47905685 Ry estimated scf accuracy < 0.00000165 Ry iteration # 11 ecut= 53.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 8.27E-09, avg # of iterations = 1.0 total cpu time spent up to now is 101.1 secs total energy = -209.47906249 Ry Harris-Foulkes estimate = -209.47906114 Ry estimated scf accuracy < 0.00000034 Ry iteration # 12 ecut= 53.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 1.70E-09, avg # of iterations = 1.0 total cpu time spent up to now is 104.5 secs total energy = -209.47906264 Ry Harris-Foulkes estimate = -209.47906249 Ry estimated scf accuracy < 0.00000013 Ry iteration # 13 ecut= 53.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 6.37E-10, avg # of iterations = 1.0 total cpu time spent up to now is 108.0 secs total energy = -209.47906278 Ry Harris-Foulkes estimate = -209.47906264 Ry estimated scf accuracy < 0.00000003 Ry iteration # 14 ecut= 53.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 1.30E-10, avg # of iterations = 1.0 total cpu time spent up to now is 111.4 secs End of self-consistent calculation k = 0.0000 0.0000 0.0000 ( 1067 PWs) bands (ev): -57.4244 -57.4244 -29.7327 -29.7327 -26.3378 -26.3378 -26.3378 -26.3378 2.7214 2.7214 9.8144 9.8144 9.8144 9.8144 9.9055 9.9055 14.0500 14.0500 14.0501 14.0501 19.9510 19.9510 21.9046 21.9046 21.9046 21.9046 22.0101 22.0101 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.0000 0.1361 ( 1064 PWs) bands (ev): -57.4226 -57.4226 -29.7401 -29.7401 -26.3544 -26.3544 -26.3414 -26.3414 2.9073 2.9073 9.7430 9.7430 9.9056 9.9292 9.9917 9.9917 13.9686 13.9849 13.9849 14.0301 20.3198 20.3198 21.5201 21.5201 21.7717 21.8449 21.8839 21.8839 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.0000 0.2722 ( 1071 PWs) bands (ev): -57.4181 -57.4181 -29.7588 -29.7588 -26.3963 -26.3963 -26.3504 -26.3504 3.3782 3.3782 9.6508 9.6508 10.1303 10.1719 10.2393 10.2393 13.9272 13.9272 13.9293 14.0338 19.5232 19.5232 21.3285 21.4375 21.4375 21.4426 22.1299 22.1299 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 ( 1089 PWs) bands (ev): -57.4130 -57.4130 -29.7803 -29.7803 -26.4432 -26.4432 -26.3607 -26.3607 3.8923 3.8923 9.8852 9.8852 10.3256 10.3656 10.4565 10.4565 14.1093 14.1093 14.1628 14.2697 17.5592 17.5592 20.5293 20.6129 20.6129 20.6369 23.3316 23.3316 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 ( 1074 PWs) bands (ev): -57.4097 -57.4097 -29.7943 -29.7943 -26.4734 -26.4734 -26.3672 -26.3672 4.1942 4.1942 10.4071 10.4071 10.4122 10.4281 10.5505 10.5505 14.4326 14.4326 14.5640 14.6132 15.9472 15.9472 19.8102 19.8569 19.8569 19.8584 23.3750 23.3750 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 ( 1064 PWs) bands (ev): -57.4226 -57.4226 -29.7401 -29.7401 -26.3544 -26.3544 -26.3414 -26.3414 2.9073 2.9073 9.7430 9.7430 9.9056 9.9292 9.9917 9.9917 13.9686 13.9849 13.9849 14.0301 20.3198 20.3198 21.5201 21.5201 21.7717 21.8449 21.8839 21.8839 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.1283 0.0907 ( 1062 PWs) bands (ev): -57.4220 -57.4220 -29.7425 -29.7425 -26.3559 -26.3559 -26.3466 -26.3466 2.9696 2.9696 9.6264 9.6264 10.0056 10.0056 10.0752 10.0752 13.7751 13.7751 14.1538 14.1538 20.5477 20.5477 21.4951 21.4951 21.5854 21.5854 21.7736 21.7736 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 ( 1065 PWs) bands (ev): -57.4184 -57.4184 -29.7580 -29.7567 -26.3887 -26.3868 -26.3554 -26.3553 3.3436 3.3510 9.4792 9.4882 10.2222 10.2541 10.3196 10.3252 13.5616 13.5869 14.2200 14.2478 20.1119 20.1280 20.9905 21.0255 21.3983 21.4347 21.9597 21.9687 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 ( 1076 PWs) bands (ev): -57.4136 -57.4136 -29.7794 -29.7762 -26.4341 -26.4294 -26.3664 -26.3664 3.8404 3.8611 9.6039 9.6088 10.4240 10.4714 10.5698 10.5724 13.6701 13.7082 14.3849 14.4214 18.1161 18.1332 20.2104 20.2403 20.8605 20.9711 23.3261 23.3438 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 ( 1073 PWs) bands (ev): -57.4096 -57.4096 -29.7968 -29.7918 -26.4702 -26.4626 -26.3754 -26.3753 4.2014 4.2353 10.0566 10.0726 10.5630 10.5923 10.6892 10.6968 14.1602 14.2193 14.6163 14.6242 16.1929 16.2183 19.5751 19.5760 19.9882 20.0945 23.8698 23.8767 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 ( 1078 PWs) bands (ev): -57.4085 -57.4085 -29.8018 -29.7962 -26.4806 -26.4716 -26.3782 -26.3777 4.2928 4.3321 10.3173 10.3471 10.6123 10.6368 10.6768 10.7139 14.3797 14.3984 14.5994 14.6538 15.5993 15.7157 19.3418 19.4122 19.6776 19.7267 23.8219 23.8285 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 ( 1081 PWs) bands (ev): -57.4108 -57.4107 -29.7921 -29.7872 -26.4609 -26.4527 -26.3731 -26.3723 4.1022 4.1361 10.0819 10.0951 10.3931 10.4081 10.5820 10.5968 13.9152 13.9860 14.6175 14.6257 16.7736 16.8001 19.5576 19.5857 20.4965 20.5718 23.9080 23.9177 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 ( 1076 PWs) bands (ev): -57.4153 -57.4153 -29.7724 -29.7691 -26.4203 -26.4146 -26.3621 -26.3613 3.6693 3.6896 9.6521 9.6602 10.2827 10.3331 10.3958 10.4152 13.6378 13.7122 14.2822 14.3439 18.7690 18.7990 20.2584 20.2629 21.3677 21.4460 23.0129 23.0312 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 ( 1069 PWs) bands (ev): -57.4199 -57.4199 -29.7518 -29.7505 -26.3781 -26.3758 -26.3495 -26.3491 3.1861 3.1933 9.6161 9.6325 10.0516 10.0916 10.1685 10.1865 13.7302 13.7866 14.0880 14.1456 20.4175 20.4620 20.7902 20.9000 21.7771 21.8301 21.8787 21.8857 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 ( 1071 PWs) bands (ev): -57.4181 -57.4181 -29.7588 -29.7588 -26.3963 -26.3963 -26.3504 -26.3504 3.3782 3.3782 9.6508 9.6508 10.1303 10.1719 10.2393 10.2393 13.9272 13.9272 13.9293 14.0338 19.5232 19.5232 21.3285 21.4375 21.4375 21.4426 22.1299 22.1299 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 ( 1065 PWs) bands (ev): -57.4184 -57.4184 -29.7580 -29.7567 -26.3887 -26.3868 -26.3554 -26.3553 3.3436 3.3510 9.4792 9.4882 10.2222 10.2541 10.3196 10.3252 13.5616 13.5869 14.2200 14.2478 20.1119 20.1280 20.9905 21.0255 21.3983 21.4347 21.9597 21.9687 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 ( 1062 PWs) bands (ev): -57.4160 -57.4160 -29.7671 -29.7671 -26.4011 -26.4011 -26.3690 -26.3690 3.6004 3.6004 9.2143 9.2143 10.5670 10.5670 10.6465 10.6465 13.2024 13.2024 14.4229 14.4229 20.2287 20.2287 20.3745 20.3745 20.8833 20.8833 22.0679 22.0679 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 ( 1073 PWs) bands (ev): -57.4121 -57.4121 -29.7853 -29.7821 -26.4354 -26.4305 -26.3820 -26.3819 3.9993 4.0205 9.1809 9.1820 10.8629 10.8949 10.9839 10.9897 13.1879 13.2060 14.5877 14.5963 18.5121 18.5579 19.4761 19.4832 20.3474 20.4752 23.3629 23.3987 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 ( 1080 PWs) bands (ev): -57.4084 -57.4084 -29.8025 -29.7956 -26.4678 -26.4564 -26.3948 -26.3937 4.3371 4.3853 9.4939 9.5105 11.0136 11.0408 11.1673 11.1845 13.7663 13.7981 14.7020 14.7264 16.4195 16.4228 18.8796 18.9028 19.6582 19.8030 24.6443 24.6603 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 ( 1081 PWs) bands (ev): -57.4067 -57.4067 -29.8108 -29.8015 -26.4830 -26.4660 -26.4024 -26.3994 4.4714 4.5380 9.8874 9.9226 11.1248 11.1259 11.2333 11.2418 13.9095 14.0546 14.4009 14.5056 15.7107 15.8043 18.7425 18.8832 19.0918 19.1624 24.9542 24.9545 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 ( 1079 PWs) bands (ev): -57.4078 -57.4078 -29.8063 -29.7969 -26.4756 -26.4573 -26.3989 -26.3945 4.3776 4.4443 10.1386 10.1767 10.6787 10.7004 10.9645 11.0159 13.8455 13.9296 14.3333 14.4436 16.4370 16.5724 18.3210 18.4162 19.9564 20.0492 25.1282 25.1305 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 ( 1073 PWs) bands (ev): -57.4112 -57.4112 -29.7911 -29.7841 -26.4507 -26.4371 -26.3829 -26.3797 4.0724 4.1199 9.9378 9.9520 10.3454 10.3466 10.6721 10.7093 13.5520 13.6502 14.6840 14.6860 17.4599 17.4703 19.0430 19.1062 20.8611 20.9538 24.4643 24.4910 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 ( 1076 PWs) bands (ev): -57.4153 -57.4153 -29.7724 -29.7691 -26.4203 -26.4146 -26.3621 -26.3613 3.6693 3.6896 9.6521 9.6602 10.2827 10.3331 10.3958 10.4152 13.6378 13.7122 14.2822 14.3439 18.7690 18.7990 20.2584 20.2629 21.3677 21.4460 23.0129 23.0312 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 ( 1089 PWs) bands (ev): -57.4130 -57.4130 -29.7803 -29.7803 -26.4432 -26.4432 -26.3607 -26.3607 3.8923 3.8923 9.8852 9.8852 10.3256 10.3656 10.4565 10.4565 14.1093 14.1093 14.1628 14.2697 17.5592 17.5592 20.5293 20.6129 20.6129 20.6369 23.3316 23.3316 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 ( 1076 PWs) bands (ev): -57.4136 -57.4136 -29.7794 -29.7762 -26.4341 -26.4294 -26.3664 -26.3664 3.8404 3.8611 9.6039 9.6088 10.4240 10.4714 10.5698 10.5724 13.6701 13.7082 14.3849 14.4214 18.1161 18.1332 20.2104 20.2403 20.8605 20.9711 23.3261 23.3438 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 ( 1073 PWs) bands (ev): -57.4121 -57.4121 -29.7853 -29.7821 -26.4354 -26.4305 -26.3820 -26.3819 3.9993 4.0205 9.1809 9.1820 10.8629 10.8949 10.9839 10.9897 13.1879 13.2060 14.5877 14.5963 18.5121 18.5579 19.4761 19.4832 20.3474 20.4752 23.3629 23.3987 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 ( 1078 PWs) bands (ev): -57.4093 -57.4093 -29.7951 -29.7951 -26.4515 -26.4515 -26.3945 -26.3945 4.2849 4.2849 8.9428 8.9428 11.4323 11.4323 11.5218 11.5218 12.9074 12.9074 14.7483 14.7483 18.4669 18.4669 18.6293 18.6293 19.0690 19.0690 23.9427 23.9427 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 ( 1067 PWs) bands (ev): -57.4064 -57.4064 -29.8091 -29.8041 -26.4747 -26.4668 -26.4067 -26.4061 4.5210 4.5562 9.0365 9.0475 11.7161 11.7193 11.8338 11.8586 13.3348 13.3619 14.8157 14.8583 16.6969 16.7586 17.9075 17.9407 18.6455 18.7857 25.0306 25.0523 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 ( 1086 PWs) bands (ev): -57.4050 -57.4050 -29.8174 -29.8081 -26.4860 -26.4680 -26.4192 -26.4152 4.6286 4.6958 9.3814 9.4088 11.7796 11.8196 12.0357 12.0607 13.4167 13.4219 14.5021 14.6263 15.8040 15.8247 18.0912 18.1144 18.2612 18.3355 25.7631 25.7702 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 ( 1073 PWs) bands (ev): -57.4055 -57.4055 -29.8162 -29.8052 -26.4846 -26.4601 -26.4204 -26.4124 4.5774 4.6576 9.7756 9.8134 11.4465 11.4913 11.7370 11.7749 13.1839 13.3257 14.0597 14.1983 16.7045 16.7210 17.4741 17.6939 19.0419 19.1405 25.8086 25.8325 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 ( 1079 PWs) bands (ev): -57.4078 -57.4078 -29.8063 -29.7969 -26.4756 -26.4573 -26.3989 -26.3945 4.3776 4.4443 10.1386 10.1767 10.6787 10.7004 10.9645 11.0159 13.8455 13.9296 14.3333 14.4436 16.4370 16.5724 18.3210 18.4162 19.9564 20.0492 25.1282 25.1305 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 ( 1081 PWs) bands (ev): -57.4108 -57.4107 -29.7921 -29.7872 -26.4609 -26.4527 -26.3731 -26.3723 4.1022 4.1361 10.0819 10.0951 10.3931 10.4081 10.5820 10.5968 13.9152 13.9860 14.6175 14.6257 16.7736 16.8001 19.5576 19.5857 20.4965 20.5718 23.9080 23.9177 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 ( 1074 PWs) bands (ev): -57.4097 -57.4097 -29.7943 -29.7943 -26.4734 -26.4734 -26.3672 -26.3672 4.1942 4.1942 10.4071 10.4071 10.4122 10.4281 10.5505 10.5505 14.4326 14.4326 14.5640 14.6132 15.9472 15.9472 19.8102 19.8569 19.8569 19.8584 23.3750 23.3750 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 ( 1073 PWs) bands (ev): -57.4096 -57.4096 -29.7968 -29.7918 -26.4702 -26.4626 -26.3754 -26.3753 4.2014 4.2353 10.0566 10.0726 10.5630 10.5923 10.6892 10.6968 14.1602 14.2193 14.6163 14.6242 16.1929 16.2183 19.5751 19.5760 19.9882 20.0945 23.8698 23.8767 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 ( 1080 PWs) bands (ev): -57.4084 -57.4084 -29.8025 -29.7956 -26.4678 -26.4564 -26.3948 -26.3937 4.3371 4.3853 9.4939 9.5105 11.0136 11.0408 11.1673 11.1845 13.7663 13.7981 14.7020 14.7264 16.4195 16.4228 18.8796 18.9028 19.6582 19.8030 24.6443 24.6603 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 ( 1067 PWs) bands (ev): -57.4064 -57.4064 -29.8091 -29.8041 -26.4747 -26.4668 -26.4067 -26.4061 4.5210 4.5562 9.0365 9.0475 11.7161 11.7193 11.8338 11.8586 13.3348 13.3619 14.8157 14.8583 16.6969 16.7586 17.9075 17.9407 18.6455 18.7857 25.0306 25.0523 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 ( 1082 PWs) bands (ev): -57.4048 -57.4048 -29.8133 -29.8133 -26.4839 -26.4839 -26.4110 -26.4110 4.6719 4.6719 8.8642 8.8642 12.3084 12.3084 12.3676 12.3676 13.2551 13.2551 14.9753 14.9753 17.0195 17.0195 17.1471 17.1471 17.2655 17.2655 25.5629 25.5629 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 ( 1078 PWs) bands (ev): -57.4043 -57.4042 -29.8185 -29.8129 -26.4899 -26.4808 -26.4166 -26.4159 4.6994 4.7399 8.9981 9.0121 12.2928 12.3467 12.3988 12.4770 13.3867 13.5246 14.7799 14.8885 15.9054 16.0366 17.2148 17.2861 17.5775 17.7521 25.9337 25.9397 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 ( 1086 PWs) bands (ev): -57.4050 -57.4050 -29.8174 -29.8081 -26.4860 -26.4680 -26.4192 -26.4152 4.6286 4.6958 9.3814 9.4088 11.7796 11.8196 12.0357 12.0607 13.4167 13.4219 14.5021 14.6263 15.8040 15.8247 18.0912 18.1144 18.2612 18.3355 25.7631 25.7702 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 ( 1081 PWs) bands (ev): -57.4067 -57.4067 -29.8108 -29.8015 -26.4830 -26.4660 -26.4024 -26.3994 4.4714 4.5380 9.8874 9.9226 11.1248 11.1259 11.2333 11.2418 13.9095 14.0546 14.4009 14.5056 15.7107 15.8043 18.7425 18.8832 19.0918 19.1624 24.9542 24.9545 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 ( 1078 PWs) bands (ev): -57.4085 -57.4085 -29.8018 -29.7962 -26.4806 -26.4716 -26.3782 -26.3777 4.2928 4.3321 10.3173 10.3471 10.6123 10.6368 10.6768 10.7139 14.3797 14.3984 14.5994 14.6538 15.5993 15.7157 19.3418 19.4122 19.6776 19.7267 23.8219 23.8285 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 ( 1065 PWs) bands (ev): -57.4184 -57.4184 -29.7580 -29.7567 -26.3887 -26.3868 -26.3554 -26.3553 3.3436 3.3510 9.4792 9.4882 10.2222 10.2541 10.3196 10.3252 13.5616 13.5869 14.2200 14.2478 20.1119 20.1280 20.9905 21.0255 21.3983 21.4347 21.9597 21.9687 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 ( 1069 PWs) bands (ev): -57.4199 -57.4199 -29.7518 -29.7505 -26.3781 -26.3758 -26.3495 -26.3491 3.1861 3.1933 9.6161 9.6325 10.0516 10.0916 10.1685 10.1865 13.7302 13.7866 14.0880 14.1456 20.4175 20.4620 20.7902 20.9000 21.7771 21.8301 21.8787 21.8857 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 ( 1071 PWs) bands (ev): -57.4147 -57.4147 -29.7748 -29.7713 -26.4196 -26.4134 -26.3701 -26.3686 3.7328 3.7548 9.4155 9.4228 10.4570 10.4990 10.5970 10.6321 13.3954 13.4478 14.4158 14.4508 19.0434 19.1079 19.8720 19.9313 21.1507 21.2657 22.9603 23.0018 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 ( 1076 PWs) bands (ev): -57.4104 -57.4104 -29.7941 -29.7876 -26.4557 -26.4442 -26.3853 -26.3828 4.1493 4.1940 9.6932 9.7122 10.5235 10.5381 10.9341 10.9707 13.5975 13.6754 14.6806 14.6931 17.1522 17.1700 19.0626 19.1231 20.4803 20.6031 24.3588 24.3921 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 ( 1075 PWs) bands (ev): -57.4076 -57.4076 -29.8068 -29.7983 -26.4793 -26.4644 -26.3947 -26.3921 4.3913 4.4517 10.0883 10.1449 10.5539 10.6097 11.1980 11.2437 13.9567 14.0873 14.5415 14.6936 15.7863 15.9208 18.7313 18.8445 19.6136 19.7362 24.6828 24.7055 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 ( 1076 PWs) bands (ev): -57.4136 -57.4136 -29.7794 -29.7762 -26.4341 -26.4294 -26.3664 -26.3664 3.8404 3.8611 9.6039 9.6088 10.4240 10.4714 10.5698 10.5724 13.6701 13.7082 14.3849 14.4214 18.1161 18.1332 20.2104 20.2403 20.8605 20.9711 23.3261 23.3438 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 ( 1076 PWs) bands (ev): -57.4153 -57.4153 -29.7724 -29.7691 -26.4203 -26.4146 -26.3621 -26.3613 3.6693 3.6896 9.6521 9.6602 10.2827 10.3331 10.3958 10.4152 13.6378 13.7122 14.2822 14.3439 18.7690 18.7990 20.2584 20.2629 21.3677 21.4460 23.0129 23.0312 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 ( 1071 PWs) bands (ev): -57.4147 -57.4147 -29.7748 -29.7713 -26.4196 -26.4134 -26.3701 -26.3686 3.7328 3.7548 9.4155 9.4228 10.4570 10.4990 10.5970 10.6321 13.3954 13.4478 14.4158 14.4508 19.0434 19.1079 19.8720 19.9313 21.1508 21.2657 22.9603 23.0018 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 ( 1073 PWs) bands (ev): -57.4121 -57.4121 -29.7853 -29.7821 -26.4354 -26.4305 -26.3820 -26.3819 3.9993 4.0205 9.1809 9.1820 10.8629 10.8949 10.9839 10.9897 13.1879 13.2060 14.5877 14.5963 18.5121 18.5579 19.4761 19.4832 20.3474 20.4752 23.3629 23.3987 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 ( 1067 PWs) bands (ev): -57.4087 -57.4087 -29.8005 -29.7946 -26.4606 -26.4506 -26.3983 -26.3960 4.3193 4.3606 9.2383 9.2530 11.0167 11.0196 11.4926 11.5298 13.3200 13.3760 14.7415 14.7710 17.2537 17.2830 18.3533 18.4407 19.7796 19.9248 24.5285 24.5729 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 ( 1075 PWs) bands (ev): -57.4061 -57.4061 -29.8129 -29.8036 -26.4792 -26.4618 -26.4136 -26.4093 4.5364 4.6039 9.5690 9.6049 11.0349 11.0742 11.9166 11.9553 13.5806 13.6845 14.5599 14.7115 15.9567 16.0659 17.8462 17.9735 19.2018 19.3677 25.5972 25.6344 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 ( 1083 PWs) bands (ev): -57.4055 -57.4055 -29.8162 -29.8052 -26.4838 -26.4610 -26.4198 -26.4129 4.5779 4.6577 9.8672 9.9221 10.9599 11.0310 12.0672 12.1335 13.1693 13.3251 14.3942 14.5290 16.0597 16.1402 17.7419 17.9241 19.0793 19.2402 25.8213 25.8677 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 ( 1075 PWs) bands (ev): -57.4072 -57.4072 -29.8087 -29.7989 -26.4746 -26.4545 -26.4083 -26.4022 4.4368 4.5077 9.9737 10.0359 10.5132 10.5658 11.5164 11.5756 13.6020 13.7187 14.3896 14.5226 16.5935 16.7209 17.8497 17.9540 19.8311 19.9646 25.8263 25.8525 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 ( 1076 PWs) bands (ev): -57.4104 -57.4104 -29.7941 -29.7876 -26.4557 -26.4442 -26.3853 -26.3828 4.1493 4.1940 9.6932 9.7122 10.5235 10.5381 10.9341 10.9707 13.5975 13.6754 14.6806 14.6931 17.1522 17.1700 19.0626 19.1231 20.4803 20.6031 24.3588 24.3921 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 ( 1073 PWs) bands (ev): -57.4096 -57.4096 -29.7968 -29.7918 -26.4702 -26.4626 -26.3754 -26.3753 4.2014 4.2353 10.0566 10.0726 10.5630 10.5923 10.6892 10.6968 14.1602 14.2193 14.6163 14.6242 16.1929 16.2183 19.5751 19.5760 19.9882 20.0945 23.8698 23.8767 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 ( 1081 PWs) bands (ev): -57.4108 -57.4107 -29.7921 -29.7872 -26.4609 -26.4527 -26.3731 -26.3723 4.1022 4.1361 10.0819 10.0951 10.3931 10.4081 10.5820 10.5968 13.9152 13.9860 14.6175 14.6257 16.7736 16.8001 19.5576 19.5857 20.4965 20.5718 23.9080 23.9177 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 ( 1076 PWs) bands (ev): -57.4104 -57.4104 -29.7941 -29.7876 -26.4557 -26.4442 -26.3853 -26.3828 4.1493 4.1940 9.6932 9.7122 10.5235 10.5381 10.9341 10.9707 13.5975 13.6754 14.6806 14.6931 17.1522 17.1700 19.0626 19.1231 20.4803 20.6032 24.3588 24.3921 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 ( 1067 PWs) bands (ev): -57.4087 -57.4087 -29.8005 -29.7946 -26.4606 -26.4506 -26.3983 -26.3960 4.3193 4.3606 9.2383 9.2530 11.0167 11.0196 11.4926 11.5298 13.3200 13.3760 14.7415 14.7710 17.2537 17.2830 18.3533 18.4407 19.7796 19.9248 24.5285 24.5729 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 ( 1067 PWs) bands (ev): -57.4064 -57.4064 -29.8091 -29.8041 -26.4747 -26.4668 -26.4067 -26.4061 4.5210 4.5562 9.0365 9.0475 11.7161 11.7193 11.8338 11.8586 13.3348 13.3619 14.8157 14.8583 16.6969 16.7586 17.9075 17.9407 18.6455 18.7857 25.0306 25.0523 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 ( 1080 PWs) bands (ev): -57.4048 -57.4048 -29.8173 -29.8098 -26.4855 -26.4732 -26.4176 -26.4161 4.6541 4.7081 9.1508 9.1723 11.8054 11.8481 12.3414 12.3475 13.5013 13.6318 14.6061 14.7609 16.0517 16.0762 17.1341 17.2086 18.3637 18.5450 25.8218 25.8467 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 ( 1082 PWs) bands (ev): -57.4044 -57.4044 -29.8203 -29.8098 -26.4865 -26.4658 -26.4274 -26.4222 4.6755 4.7518 9.4803 9.5185 11.6979 11.7757 12.3043 12.3924 13.2323 13.3384 14.4023 14.5351 15.8224 15.9084 17.2518 17.4142 18.5272 18.7244 26.1439 26.1801 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 ( 1083 PWs) bands (ev): -57.4055 -57.4055 -29.8162 -29.8052 -26.4838 -26.4610 -26.4198 -26.4129 4.5779 4.6577 9.8672 9.9221 10.9599 11.0310 12.0672 12.1335 13.1693 13.3251 14.3942 14.5290 16.0597 16.1402 17.7419 17.9241 19.0793 19.2402 25.8213 25.8677 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 ( 1075 PWs) bands (ev): -57.4076 -57.4076 -29.8068 -29.7983 -26.4793 -26.4644 -26.3947 -26.3921 4.3913 4.4517 10.0883 10.1449 10.5539 10.6097 11.1980 11.2437 13.9567 14.0873 14.5415 14.6936 15.7863 15.9208 18.7313 18.8445 19.6136 19.7362 24.6828 24.7055 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 ( 1078 PWs) bands (ev): -57.4085 -57.4085 -29.8018 -29.7962 -26.4806 -26.4716 -26.3782 -26.3777 4.2928 4.3321 10.3173 10.3471 10.6123 10.6368 10.6768 10.7139 14.3797 14.3984 14.5994 14.6538 15.5993 15.7157 19.3418 19.4122 19.6776 19.7267 23.8219 23.8285 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 ( 1075 PWs) bands (ev): -57.4076 -57.4076 -29.8068 -29.7983 -26.4793 -26.4644 -26.3947 -26.3921 4.3913 4.4517 10.0883 10.1449 10.5539 10.6097 11.1980 11.2437 13.9567 14.0873 14.5415 14.6936 15.7863 15.9208 18.7313 18.8445 19.6136 19.7362 24.6828 24.7055 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 ( 1075 PWs) bands (ev): -57.4061 -57.4061 -29.8129 -29.8036 -26.4792 -26.4618 -26.4136 -26.4093 4.5364 4.6039 9.5690 9.6049 11.0349 11.0742 11.9166 11.9553 13.5806 13.6845 14.5599 14.7115 15.9567 16.0659 17.8462 17.9735 19.2018 19.3677 25.5972 25.6344 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 ( 1080 PWs) bands (ev): -57.4048 -57.4048 -29.8173 -29.8098 -26.4855 -26.4732 -26.4176 -26.4161 4.6541 4.7081 9.1508 9.1723 11.8054 11.8481 12.3414 12.3475 13.5013 13.6318 14.6061 14.7609 16.0517 16.0762 17.1341 17.2086 18.3637 18.5450 25.8218 25.8467 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 ( 1078 PWs) bands (ev): -57.4043 -57.4042 -29.8185 -29.8129 -26.4899 -26.4808 -26.4166 -26.4159 4.6994 4.7399 8.9981 9.0121 12.2928 12.3467 12.3988 12.4770 13.3867 13.5246 14.7799 14.8885 15.9053 16.0366 17.2148 17.2861 17.5775 17.7521 25.9337 25.9397 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 ( 1080 PWs) bands (ev): -57.4084 -57.4084 -29.8025 -29.7956 -26.4678 -26.4564 -26.3948 -26.3937 4.3371 4.3853 9.4939 9.5105 11.0136 11.0408 11.1673 11.1845 13.7663 13.7981 14.7020 14.7264 16.4195 16.4228 18.8796 18.9028 19.6582 19.8030 24.6443 24.6603 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 ( 1076 PWs) bands (ev): -57.4104 -57.4104 -29.7941 -29.7876 -26.4557 -26.4442 -26.3853 -26.3828 4.1493 4.1940 9.6932 9.7122 10.5235 10.5381 10.9341 10.9707 13.5975 13.6754 14.6806 14.6931 17.1522 17.1700 19.0626 19.1231 20.4803 20.6032 24.3588 24.3921 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 ( 1073 PWs) bands (ev): -57.4112 -57.4112 -29.7911 -29.7841 -26.4507 -26.4371 -26.3829 -26.3797 4.0724 4.1199 9.9378 9.9520 10.3454 10.3466 10.6721 10.7093 13.5520 13.6502 14.6840 14.6860 17.4599 17.4703 19.0430 19.1062 20.8611 20.9538 24.4643 24.4910 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 ( 1075 PWs) bands (ev): -57.4061 -57.4061 -29.8129 -29.8036 -26.4792 -26.4618 -26.4136 -26.4093 4.5364 4.6039 9.5690 9.6049 11.0349 11.0742 11.9166 11.9553 13.5806 13.6845 14.5599 14.7115 15.9567 16.0659 17.8462 17.9735 19.2018 19.3677 25.5972 25.6344 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 ( 1083 PWs) bands (ev): -57.4046 -57.4046 -29.8200 -29.8084 -26.4834 -26.4588 -26.4317 -26.4239 4.6577 4.7415 9.7380 9.7964 11.2151 11.2800 12.2996 12.3436 13.3277 13.4347 14.3703 14.4797 15.9028 15.9207 17.1858 17.3042 18.9181 19.1141 26.3677 26.4004 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 ( 1081 PWs) bands (ev): -57.4067 -57.4067 -29.8108 -29.8015 -26.4830 -26.4660 -26.4024 -26.3994 4.4714 4.5380 9.8874 9.9226 11.1248 11.1259 11.2333 11.2418 13.9095 14.0546 14.4009 14.5056 15.7107 15.8043 18.7425 18.8832 19.0918 19.1624 24.9542 24.9545 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 ( 1075 PWs) bands (ev): -57.4076 -57.4076 -29.8068 -29.7983 -26.4793 -26.4644 -26.3947 -26.3921 4.3913 4.4517 10.0883 10.1449 10.5539 10.6097 11.1980 11.2437 13.9567 14.0873 14.5415 14.6936 15.7863 15.9208 18.7313 18.8445 19.6136 19.7362 24.6828 24.7055 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 ( 1079 PWs) bands (ev): -57.4078 -57.4078 -29.8063 -29.7969 -26.4756 -26.4573 -26.3989 -26.3945 4.3776 4.4443 10.1386 10.1767 10.6787 10.7004 10.9645 11.0159 13.8455 13.9296 14.3333 14.4436 16.4370 16.5724 18.3210 18.4162 19.9564 20.0492 25.1282 25.1305 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 ( 1075 PWs) bands (ev): -57.4072 -57.4072 -29.8087 -29.7989 -26.4746 -26.4545 -26.4083 -26.4022 4.4368 4.5077 9.9737 10.0359 10.5132 10.5658 11.5164 11.5756 13.6020 13.7187 14.3896 14.5226 16.5935 16.7209 17.8497 17.9540 19.8311 19.9647 25.8263 25.8525 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 ( 1075 PWs) bands (ev): -57.4061 -57.4061 -29.8129 -29.8036 -26.4792 -26.4618 -26.4136 -26.4093 4.5364 4.6039 9.5690 9.6049 11.0349 11.0742 11.9166 11.9553 13.5806 13.6845 14.5599 14.7115 15.9567 16.0659 17.8462 17.9735 19.2018 19.3677 25.5972 25.6344 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 ( 1086 PWs) bands (ev): -57.4050 -57.4050 -29.8174 -29.8081 -26.4860 -26.4680 -26.4192 -26.4152 4.6286 4.6958 9.3814 9.4088 11.7796 11.8196 12.0357 12.0607 13.4167 13.4219 14.5021 14.6263 15.8040 15.8247 18.0912 18.1144 18.2612 18.3355 25.7631 25.7702 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 ( 1082 PWs) bands (ev): -57.4044 -57.4044 -29.8203 -29.8098 -26.4865 -26.4658 -26.4274 -26.4222 4.6755 4.7518 9.4803 9.5185 11.6979 11.7757 12.3043 12.3924 13.2323 13.3384 14.4023 14.5351 15.8224 15.9084 17.2518 17.4142 18.5273 18.7244 26.1439 26.1801 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 ( 1083 PWs) bands (ev): -57.4046 -57.4046 -29.8200 -29.8084 -26.4834 -26.4588 -26.4317 -26.4239 4.6577 4.7415 9.7380 9.7964 11.2151 11.2800 12.2996 12.3436 13.3277 13.4347 14.3703 14.4797 15.9028 15.9207 17.1858 17.3042 18.9181 19.1141 26.3677 26.4004 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 ( 1083 PWs) bands (ev): -57.4055 -57.4055 -29.8162 -29.8052 -26.4838 -26.4610 -26.4198 -26.4129 4.5779 4.6577 9.8672 9.9221 10.9599 11.0310 12.0672 12.1335 13.1693 13.3251 14.3942 14.5290 16.0597 16.1402 17.7419 17.9241 19.0793 19.2402 25.8213 25.8677 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 ( 1073 PWs) bands (ev): -57.4055 -57.4055 -29.8162 -29.8052 -26.4846 -26.4601 -26.4204 -26.4124 4.5774 4.6576 9.7756 9.8134 11.4465 11.4913 11.7370 11.7749 13.1839 13.3257 14.0597 14.1983 16.7045 16.7210 17.4741 17.6939 19.0419 19.1405 25.8086 25.8325 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 ( 1083 PWs) bands (ev): -57.4055 -57.4055 -29.8162 -29.8052 -26.4838 -26.4610 -26.4198 -26.4129 4.5779 4.6577 9.8672 9.9221 10.9599 11.0310 12.0672 12.1335 13.1693 13.3251 14.3942 14.5290 16.0597 16.1402 17.7419 17.9241 19.0793 19.2402 25.8213 25.8677 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 15.2874 ev ! total energy = -209.47906307 Ry Harris-Foulkes estimate = -209.47906278 Ry estimated scf accuracy < 8.9E-09 Ry The total energy is the sum of the following terms: one-electron contribution = -62.97210823 Ry hartree contribution = 42.03468956 Ry xc contribution = -33.52676448 Ry ewald contribution = -155.01487992 Ry smearing contrib. (-TS) = -0.00000000 Ry convergence has been achieved in 14 iterations Writing output data file RuC.save init_run : 5.41s CPU 23.41s WALL ( 1 calls) electrons : 54.21s CPU 57.80s WALL ( 1 calls) Called by init_run: wfcinit : 1.49s CPU 4.04s WALL ( 1 calls) potinit : 0.24s CPU 2.49s WALL ( 1 calls) Called by electrons: c_bands : 44.60s CPU 45.16s WALL ( 14 calls) sum_band : 8.14s CPU 8.63s WALL ( 14 calls) v_of_rho : 0.21s CPU 1.61s WALL ( 15 calls) v_h : 0.02s CPU 0.03s WALL ( 15 calls) v_xc : 0.18s CPU 0.92s WALL ( 15 calls) newd : 0.81s CPU 1.62s WALL ( 15 calls) mix_rho : 0.41s CPU 1.36s WALL ( 14 calls) Called by c_bands: init_us_2 : 0.04s CPU 0.15s WALL ( 2465 calls) cegterg : 42.75s CPU 42.69s WALL ( 1190 calls) Called by sum_band: sum_band:bec : 0.36s CPU 0.78s WALL ( 1190 calls) addusdens : 0.26s CPU 0.28s WALL ( 14 calls) Called by *egterg: h_psi : 27.64s CPU 28.95s WALL ( 3056 calls) s_psi : 1.47s CPU 1.78s WALL ( 3056 calls) g_psi : 0.02s CPU 0.12s WALL ( 1781 calls) cdiaghg : 6.68s CPU 6.68s WALL ( 2971 calls) cegterg:over : 3.03s CPU 2.55s WALL ( 1781 calls) cegterg:upda : 0.09s CPU 0.19s WALL ( 1781 calls) cegterg:last : 0.01s CPU 0.15s WALL ( 1190 calls) Called by h_psi: h_psi:vloc : 23.96s CPU 25.04s WALL ( 3056 calls) h_psi:vnl : 3.67s CPU 3.88s WALL ( 3056 calls) add_vuspsi : 0.47s CPU 1.26s WALL ( 3056 calls) General routines calbec : 4.53s CPU 3.45s WALL ( 4246 calls) fft : 0.50s CPU 1.63s WALL ( 449 calls) ffts : 0.03s CPU 0.20s WALL ( 116 calls) fftw : 28.35s CPU 29.19s WALL ( 355800 calls) interpolate : 0.09s CPU 0.26s WALL ( 116 calls) Parallel routines fft_scatter : 20.47s CPU 20.20s WALL ( 356365 calls) PWSCF : 1m 5.95s CPU 1m58.03s WALL This run was terminated on: 4: 6:27 27Aug2015 =------------------------------------------------------------------------------= JOB DONE. =------------------------------------------------------------------------------=