Program PWSCF v.5.1.1 starts on 27Aug2015 at 2:57: 5 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 Pt.rel-pbe-n-rrkjus_psl.1.0.0.UPF: wavefunction(s) 6S 5D renormalized Subspace diagonalization in iterative solution of the eigenvalue problem: a serial algorithm will be used Parallelization info -------------------- sticks: dense smooth PW G-vecs: dense smooth PW Min 25 9 3 568 126 24 Max 26 10 4 574 141 27 Sum 1201 451 151 27389 6375 1243 bravais-lattice index = 14 lattice parameter (alat) = 6.3471 a.u. unit-cell volume = 180.8079 (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 = 433.0000 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)= 6.347131 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 Pt read from file: /home/autes/Pseudo/Pt.rel-pbe-n-rrkjus_psl.1.0.0.UPF MD5 check sum: 5a767c0d250ba2b616d7addddc548ecc 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 1277 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 Pt 10.00 195.08400 Pt( 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: 27389 G-vectors FFT dimensions: ( 45, 45, 45) Smooth grid: 6375 G-vectors FFT dimensions: ( 25, 25, 25) Largest allocated arrays est. size (Mb) dimensions Kohn-Sham Wavefunctions 0.01 Mb ( 38, 22) NL pseudopotentials 0.01 Mb ( 19, 48) Each V/rho on FFT grid 0.03 Mb ( 2025) Each G-vector array 0.00 Mb ( 572) G-vector shells 0.00 Mb ( 215) Largest temporary arrays est. size (Mb) dimensions Auxiliary wavefunctions 0.05 Mb ( 38, 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 13.99978, renormalised to 14.00000 Starting wfc are 26 randomized atomic wfcs total cpu time spent up to now is 54.4 secs per-process dynamical memory: 26.5 Mb Self-consistent Calculation iteration # 1 ecut= 41.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 1.00E-02, avg # of iterations = 4.2 total cpu time spent up to now is 62.2 secs total energy = -77.31416327 Ry Harris-Foulkes estimate = -77.61119092 Ry estimated scf accuracy < 0.68182963 Ry iteration # 2 ecut= 41.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 4.87E-03, avg # of iterations = 1.2 total cpu time spent up to now is 65.2 secs total energy = -77.46128766 Ry Harris-Foulkes estimate = -77.46856105 Ry estimated scf accuracy < 0.02406339 Ry iteration # 3 ecut= 41.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 1.72E-04, avg # of iterations = 3.5 total cpu time spent up to now is 71.2 secs total energy = -77.46665388 Ry Harris-Foulkes estimate = -77.46777635 Ry estimated scf accuracy < 0.00477832 Ry iteration # 4 ecut= 41.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 3.41E-05, avg # of iterations = 1.7 total cpu time spent up to now is 75.2 secs total energy = -77.46684505 Ry Harris-Foulkes estimate = -77.46711855 Ry estimated scf accuracy < 0.00076133 Ry iteration # 5 ecut= 41.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 5.44E-06, avg # of iterations = 3.4 total cpu time spent up to now is 78.6 secs total energy = -77.46700264 Ry Harris-Foulkes estimate = -77.46700279 Ry estimated scf accuracy < 0.00001086 Ry iteration # 6 ecut= 41.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 7.76E-08, avg # of iterations = 4.0 total cpu time spent up to now is 83.3 secs total energy = -77.46701303 Ry Harris-Foulkes estimate = -77.46701401 Ry estimated scf accuracy < 0.00000748 Ry iteration # 7 ecut= 41.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 5.34E-08, avg # of iterations = 1.7 total cpu time spent up to now is 86.0 secs total energy = -77.46701493 Ry Harris-Foulkes estimate = -77.46701508 Ry estimated scf accuracy < 0.00000168 Ry iteration # 8 ecut= 41.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 1.20E-08, avg # of iterations = 2.0 total cpu time spent up to now is 88.8 secs total energy = -77.46701564 Ry Harris-Foulkes estimate = -77.46701535 Ry estimated scf accuracy < 0.00000009 Ry iteration # 9 ecut= 41.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 6.52E-10, avg # of iterations = 2.0 total cpu time spent up to now is 91.7 secs End of self-consistent calculation k = 0.0000 0.0000 0.0000 ( 821 PWs) bands (ev): -1.3820 -1.3820 5.3400 5.3400 5.3400 5.3400 5.8703 5.8703 8.9153 8.9153 8.9153 8.9153 15.5790 15.5790 17.1806 17.1806 17.1806 17.1806 17.5032 17.5032 23.4284 23.4284 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 ( 815 PWs) bands (ev): -1.1983 -1.1983 5.3175 5.3175 5.3698 5.4632 5.9202 5.9202 8.8039 8.8437 8.8437 9.0150 15.8079 15.8079 16.7857 16.7857 16.9100 17.1388 17.2975 17.2975 23.1095 23.1095 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 ( 812 PWs) bands (ev): -0.7190 -0.7190 5.2918 5.2918 5.5049 5.6625 6.1247 6.1247 8.7293 8.7293 8.8000 9.1566 14.5819 14.5819 16.3458 16.6904 16.6904 16.7033 17.4148 17.4148 21.9332 21.9332 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 ( 805 PWs) bands (ev): -0.1639 -0.1639 5.5435 5.5435 5.6401 5.7849 6.3514 6.3514 8.7453 8.7453 9.0688 9.4237 12.4163 12.4163 15.5921 15.8432 15.8432 15.9293 18.3700 18.3700 21.5375 21.5375 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 ( 799 PWs) bands (ev): 0.1853 0.1853 5.7282 5.7846 6.1318 6.1318 6.4682 6.4682 8.7681 8.7681 9.4940 9.6509 10.7516 10.7516 15.0475 15.1648 15.1648 15.1950 18.5950 18.5950 22.1566 22.1566 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 ( 815 PWs) bands (ev): -1.1983 -1.1983 5.3175 5.3175 5.3698 5.4632 5.9202 5.9202 8.8039 8.8437 8.8437 9.0150 15.8079 15.8079 16.7857 16.7857 16.9100 17.1388 17.2975 17.2975 23.1095 23.1095 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 ( 817 PWs) bands (ev): -1.1364 -1.1364 5.2310 5.2310 5.5068 5.5068 5.9625 5.9625 8.6998 8.6998 9.0174 9.0174 15.9928 15.9928 16.5709 16.5709 16.9139 16.9139 17.2409 17.2409 23.1947 23.1947 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 ( 802 PWs) bands (ev): -0.7587 -0.7469 5.1268 5.1523 5.6440 5.7390 6.1540 6.1712 8.5348 8.5596 9.0182 9.1728 15.1042 15.2397 16.0369 16.2366 16.4730 16.6612 17.4756 17.4936 22.3920 22.6213 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 ( 805 PWs) bands (ev): -0.2326 -0.1983 5.2500 5.2682 5.7991 5.9104 6.4013 6.4197 8.5843 8.5861 9.1430 9.3903 13.0164 13.0811 15.3092 15.4383 15.8026 16.1805 18.5196 18.5730 21.7495 21.9094 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 ( 800 PWs) bands (ev): 0.1753 0.2340 5.6181 5.7005 6.0180 6.0601 6.5367 6.5576 8.7437 8.8159 9.4432 9.6005 11.0178 11.1268 14.7403 14.8063 15.0476 15.3548 19.0396 19.0860 22.0810 22.1862 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 ( 805 PWs) bands (ev): 0.2827 0.3519 5.7785 5.7869 6.2608 6.3020 6.5445 6.5740 8.6101 8.8055 9.6329 9.6432 10.3283 10.6832 14.3976 14.6195 14.9459 15.0678 19.0741 19.1237 22.4111 22.4598 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 ( 800 PWs) bands (ev): 0.0595 0.1176 5.6589 5.7243 5.7819 5.8773 6.4442 6.4824 8.6232 8.7137 9.3929 9.5564 11.6360 11.7465 14.6147 14.7315 15.6151 15.8433 18.9961 19.0427 21.8545 21.9268 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 ( 809 PWs) bands (ev): -0.4188 -0.3853 5.2633 5.3271 5.6288 5.8085 6.2547 6.3091 8.4922 8.6645 9.0461 9.3313 13.7331 13.8526 15.2704 15.3418 16.4757 16.6948 18.2262 18.2750 21.8698 22.0553 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 ( 815 PWs) bands (ev): -0.9200 -0.9085 5.2194 5.2810 5.4785 5.6225 6.0287 6.0671 8.6074 8.7557 8.8798 9.1225 15.5657 15.6521 15.9832 16.0808 16.9856 17.1623 17.2547 17.2588 22.5631 22.9917 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 ( 812 PWs) bands (ev): -0.7190 -0.7190 5.2918 5.2918 5.5049 5.6625 6.1247 6.1247 8.7293 8.7293 8.8000 9.1566 14.5819 14.5819 16.3458 16.6904 16.6904 16.7033 17.4148 17.4148 21.9332 21.9332 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 ( 802 PWs) bands (ev): -0.7587 -0.7469 5.1268 5.1523 5.6440 5.7390 6.1540 6.1712 8.5348 8.5596 9.0182 9.1728 15.1042 15.2397 16.0369 16.2366 16.4730 16.6612 17.4756 17.4936 22.3920 22.6212 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 ( 817 PWs) bands (ev): -0.4899 -0.4899 4.9198 4.9198 5.9747 5.9747 6.4127 6.4127 8.3101 8.3101 9.2268 9.2268 15.0251 15.0251 15.5535 15.5535 15.9169 15.9169 17.7572 17.7572 22.4996 22.4996 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 ( 808 PWs) bands (ev): -0.0633 -0.0280 4.8950 4.8967 6.1997 6.2566 6.7093 6.7366 8.3066 8.3316 9.3219 9.4211 13.3463 13.5386 14.5634 14.6294 15.1085 15.5611 18.7950 18.8925 22.2427 22.4135 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 ( 806 PWs) bands (ev): 0.3170 0.4008 5.1750 5.2390 6.3376 6.3936 6.8795 6.9279 8.7206 8.7413 9.4833 9.5358 11.3445 11.3644 13.9640 14.0128 14.4629 14.8788 19.8828 19.9378 22.2570 22.4606 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 ( 804 PWs) bands (ev): 0.4728 0.5917 5.5301 5.6649 6.4884 6.6367 6.9090 6.9637 8.4422 8.8122 9.3704 9.5869 10.4120 10.7932 13.3996 13.8518 14.2940 14.4772 20.2344 20.2702 22.5089 22.5677 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 ( 798 PWs) bands (ev): 0.3602 0.4783 5.7467 5.7798 6.1842 6.2336 6.6816 6.7626 8.4790 8.5001 9.4157 9.4854 11.1755 11.6693 13.0862 13.4281 14.9856 15.2925 20.2863 20.3309 22.0596 22.0661 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 ( 805 PWs) bands (ev): 0.0138 0.0947 5.5048 5.5617 5.7629 5.8888 6.4980 6.5112 8.3642 8.5919 9.4252 9.5311 12.5996 12.6154 13.7575 14.0520 15.8803 16.1746 19.5063 19.5581 21.9196 22.0527 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.7517 0.4869 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.2566-0.2268 ( 809 PWs) bands (ev): -0.4188 -0.3853 5.2633 5.3271 5.6288 5.8085 6.2547 6.3091 8.4922 8.6645 9.0461 9.3313 13.7331 13.8526 15.2704 15.3418 16.4757 16.6948 18.2262 18.2750 21.8698 22.0553 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 ( 805 PWs) bands (ev): -0.1639 -0.1639 5.5435 5.5435 5.6401 5.7849 6.3514 6.3514 8.7453 8.7453 9.0688 9.4237 12.4163 12.4163 15.5921 15.8432 15.8432 15.9293 18.3700 18.3700 21.5375 21.5375 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 ( 805 PWs) bands (ev): -0.2326 -0.1983 5.2500 5.2682 5.7991 5.9104 6.4013 6.4197 8.5843 8.5861 9.1430 9.3903 13.0164 13.0811 15.3092 15.4383 15.8026 16.1805 18.5196 18.5730 21.7495 21.9094 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 ( 808 PWs) bands (ev): -0.0633 -0.0280 4.8950 4.8967 6.1997 6.2566 6.7093 6.7366 8.3066 8.3316 9.3219 9.4211 13.3463 13.5386 14.5634 14.6294 15.1085 15.5611 18.7950 18.8925 22.2428 22.4135 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 ( 805 PWs) bands (ev): 0.2655 0.2655 4.6968 4.6968 6.6851 6.6851 7.1446 7.1446 8.1959 8.1959 9.4917 9.4917 13.1346 13.1346 13.8242 13.8242 14.0733 14.0733 19.3790 19.3790 22.4133 22.4133 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 ( 794 PWs) bands (ev): 0.5356 0.5975 4.7864 4.8295 6.8763 6.9804 7.3583 7.5093 8.4988 8.7204 9.5531 9.5999 11.4709 11.6552 12.9909 13.0237 13.4423 13.8299 20.3269 20.3954 22.5076 22.5965 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 ( 794 PWs) bands (ev): 0.6562 0.7777 5.1084 5.2387 6.9500 7.2512 7.3697 7.6118 8.6673 8.7533 9.0952 9.6534 10.6353 10.6409 12.5327 13.0193 13.4476 13.5456 21.1320 21.1355 22.4519 22.5407 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9976 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): 0.5897 0.7349 5.4636 5.6135 6.8861 7.0632 7.1699 7.3036 7.9250 8.3632 8.9166 9.3793 11.5838 11.7174 11.8044 12.5991 14.0625 14.3906 21.4601 21.5342 21.7891 21.8538 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.7589 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.3849-0.4082 ( 798 PWs) bands (ev): 0.3602 0.4783 5.7467 5.7798 6.1842 6.2336 6.6816 6.7626 8.4790 8.5001 9.4157 9.4854 11.1755 11.6693 13.0862 13.4281 14.9856 15.2925 20.2863 20.3309 22.0595 22.0662 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 ( 800 PWs) bands (ev): 0.0595 0.1176 5.6589 5.7243 5.7819 5.8773 6.4442 6.4824 8.6232 8.7137 9.3929 9.5564 11.6360 11.7465 14.6147 14.7315 15.6151 15.8433 18.9961 19.0427 21.8545 21.9268 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 ( 799 PWs) bands (ev): 0.1853 0.1853 5.7282 5.7846 6.1318 6.1318 6.4682 6.4682 8.7681 8.7681 9.4940 9.6509 10.7516 10.7516 15.0475 15.1648 15.1648 15.1950 18.5950 18.5950 22.1566 22.1566 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 ( 800 PWs) bands (ev): 0.1753 0.2340 5.6181 5.7005 6.0180 6.0601 6.5367 6.5576 8.7437 8.8159 9.4432 9.6005 11.0178 11.1268 14.7403 14.8063 15.0476 15.3548 19.0396 19.0860 22.0810 22.1862 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 ( 806 PWs) bands (ev): 0.3170 0.4008 5.1750 5.2390 6.3376 6.3936 6.8795 6.9279 8.7206 8.7413 9.4833 9.5358 11.3445 11.3644 13.9640 14.0128 14.4629 14.8788 19.8828 19.9378 22.2569 22.4606 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 ( 794 PWs) bands (ev): 0.5356 0.5975 4.7864 4.8295 6.8763 6.9804 7.3583 7.5093 8.4988 8.7204 9.5531 9.5999 11.4709 11.6552 12.9909 13.0237 13.4423 13.8299 20.3269 20.3954 22.5076 22.5965 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 ( 794 PWs) bands (ev): 0.7320 0.7320 4.6582 4.6582 7.4823 7.4823 7.7526 7.7526 8.7131 8.7131 9.7195 9.7195 11.3221 11.3221 12.3345 12.3345 12.5866 12.5866 20.7583 20.7583 22.6947 22.6947 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.8874 0.8874 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.5132-0.7258 ( 780 PWs) bands (ev): 0.7535 0.8269 4.7707 4.8358 7.3475 7.6549 7.6709 8.0027 8.6674 9.2483 9.4515 9.8201 10.3245 10.7806 12.1336 12.3008 12.6528 12.8598 21.1164 21.1513 22.6855 22.7390 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0573 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.5132-0.5897 ( 794 PWs) bands (ev): 0.6562 0.7777 5.1084 5.2387 6.9500 7.2512 7.3697 7.6118 8.6673 8.7533 9.0952 9.6534 10.6353 10.6409 12.5327 13.0193 13.4476 13.5456 21.1320 21.1356 22.4519 22.5407 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9976 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.5132-0.4536 ( 804 PWs) bands (ev): 0.4728 0.5917 5.5301 5.6649 6.4884 6.6367 6.9090 6.9637 8.4422 8.8122 9.3704 9.5869 10.4120 10.7932 13.3996 13.8518 14.2940 14.4772 20.2344 20.2702 22.5089 22.5677 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 ( 805 PWs) bands (ev): 0.2827 0.3519 5.7785 5.7869 6.2608 6.3020 6.5445 6.5740 8.6101 8.8054 9.6329 9.6432 10.3283 10.6832 14.3976 14.6195 14.9459 15.0678 19.0741 19.1237 22.4111 22.4598 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 ( 802 PWs) bands (ev): -0.7587 -0.7469 5.1268 5.1523 5.6440 5.7390 6.1540 6.1712 8.5348 8.5596 9.0182 9.1728 15.1042 15.2397 16.0369 16.2366 16.4730 16.6612 17.4756 17.4936 22.3920 22.6213 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 ( 815 PWs) bands (ev): -0.9200 -0.9085 5.2194 5.2810 5.4785 5.6225 6.0287 6.0671 8.6074 8.7557 8.8798 9.1225 15.5657 15.6521 15.9832 16.0808 16.9856 17.1623 17.2547 17.2588 22.5631 22.9916 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 ( 802 PWs) bands (ev): -0.3534 -0.3173 5.0745 5.1055 5.8391 5.9626 6.3846 6.4427 8.3651 8.5013 9.1627 9.3511 13.9686 14.2709 14.7414 15.0355 16.0941 16.4644 18.3330 18.4385 22.2269 22.5810 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 ( 810 PWs) bands (ev): 0.1021 0.1784 5.3351 5.3632 5.9711 6.0538 6.6228 6.7220 8.4487 8.6344 9.4309 9.5292 12.1307 12.2128 13.9487 14.2128 15.3782 15.8039 19.4976 19.5811 22.0569 22.2787 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 ( 796 PWs) bands (ev): 0.3819 0.4885 5.6843 5.7987 6.1218 6.2246 6.8407 6.8994 8.4836 8.8108 9.4384 9.7035 10.5071 10.9703 13.5846 14.0150 14.5839 15.0225 19.9005 19.9697 22.4480 22.5618 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 ( 805 PWs) bands (ev): -0.2326 -0.1983 5.2500 5.2682 5.7991 5.9104 6.4013 6.4197 8.5843 8.5861 9.1430 9.3903 13.0164 13.0810 15.3092 15.4383 15.8026 16.1805 18.5196 18.5730 21.7495 21.9094 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 ( 809 PWs) bands (ev): -0.4188 -0.3853 5.2633 5.3271 5.6288 5.8085 6.2547 6.3091 8.4922 8.6645 9.0461 9.3313 13.7331 13.8526 15.2704 15.3418 16.4757 16.6948 18.2262 18.2750 21.8698 22.0553 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 ( 802 PWs) bands (ev): -0.3534 -0.3173 5.0745 5.1055 5.8391 5.9626 6.3846 6.4427 8.3651 8.5013 9.1627 9.3511 13.9686 14.2709 14.7414 15.0355 16.0941 16.4644 18.3330 18.4385 22.2269 22.5810 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 ( 808 PWs) bands (ev): -0.0633 -0.0280 4.8950 4.8967 6.1997 6.2566 6.7093 6.7366 8.3066 8.3316 9.3219 9.4211 13.3463 13.5386 14.5634 14.6294 15.1085 15.5611 18.7950 18.8925 22.2428 22.4135 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 ( 804 PWs) bands (ev): 0.2946 0.3657 4.9526 4.9866 6.3975 6.4432 7.0261 7.1766 8.3449 8.5807 9.5014 9.5190 12.1852 12.2859 13.2443 13.6078 14.4782 15.0320 19.8338 19.9543 22.4106 22.5892 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 ( 799 PWs) bands (ev): 0.5444 0.6644 5.2690 5.4082 6.3836 6.5732 7.3488 7.4801 8.4416 8.9453 9.2861 9.7132 10.6962 11.1305 12.6015 13.0934 13.9167 14.5235 20.8231 20.9114 22.5827 22.7447 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.7249 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1111 0.3208-0.5897 ( 803 PWs) bands (ev): 0.5906 0.7342 5.5625 5.7736 6.3683 6.5694 7.4953 7.6125 7.8735 8.6064 9.1317 9.6213 10.8206 11.1676 12.2891 12.9144 13.9314 14.4880 21.1625 21.2356 22.4259 22.5043 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1111 0.3208-0.4536 ( 797 PWs) bands (ev): 0.4250 0.5504 5.6292 5.8162 5.9354 6.1257 7.0352 7.2052 8.3080 8.6177 9.3116 9.5497 11.4150 11.9238 12.5287 12.8855 14.6853 15.1688 20.7988 20.8632 22.0977 22.2929 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9982 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1111 0.3208-0.3175 ( 810 PWs) bands (ev): 0.1021 0.1784 5.3351 5.3632 5.9711 6.0538 6.6228 6.7220 8.4487 8.6344 9.4309 9.5292 12.1307 12.2128 13.9487 14.2128 15.3782 15.8039 19.4976 19.5811 22.0569 22.2787 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 ( 800 PWs) bands (ev): 0.1753 0.2340 5.6181 5.7005 6.0180 6.0601 6.5367 6.5576 8.7437 8.8159 9.4432 9.6005 11.0178 11.1268 14.7403 14.8063 15.0476 15.3548 19.0396 19.0860 22.0810 22.1862 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 ( 800 PWs) bands (ev): 0.0595 0.1176 5.6589 5.7243 5.7819 5.8773 6.4442 6.4824 8.6232 8.7137 9.3929 9.5564 11.6360 11.7465 14.6147 14.7315 15.6151 15.8433 18.9961 19.0427 21.8545 21.9268 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 ( 810 PWs) bands (ev): 0.1021 0.1784 5.3351 5.3632 5.9711 6.0538 6.6228 6.7220 8.4487 8.6344 9.4309 9.5292 12.1307 12.2128 13.9487 14.2128 15.3782 15.8039 19.4976 19.5811 22.0569 22.2787 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 ( 804 PWs) bands (ev): 0.2946 0.3657 4.9526 4.9866 6.3975 6.4432 7.0261 7.1766 8.3449 8.5807 9.5014 9.5190 12.1852 12.2859 13.2443 13.6078 14.4782 15.0320 19.8338 19.9543 22.4106 22.5892 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 ( 794 PWs) bands (ev): 0.5356 0.5975 4.7864 4.8295 6.8763 6.9804 7.3583 7.5093 8.4988 8.7204 9.5531 9.5999 11.4709 11.6552 12.9909 13.0237 13.4423 13.8299 20.3269 20.3954 22.5076 22.5965 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 ( 792 PWs) bands (ev): 0.6918 0.7886 4.9032 4.9958 6.9695 7.2181 7.6524 7.8625 8.5981 9.2818 9.3436 9.6898 10.6578 10.8027 12.1345 12.3821 13.0216 13.6678 21.0611 21.1443 22.6744 22.7320 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 ( 788 PWs) bands (ev): 0.7091 0.8471 5.2159 5.3973 6.8891 7.2650 7.4153 7.6748 8.5256 8.8018 9.3646 9.6470 10.5420 10.6894 11.8590 12.4317 13.2443 13.9008 21.5556 21.6493 22.5441 22.5901 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 ( 803 PWs) bands (ev): 0.5906 0.7342 5.5625 5.7736 6.3683 6.5694 7.4953 7.6125 7.8735 8.6064 9.1317 9.6213 10.8206 11.1675 12.2891 12.9144 13.9314 14.4880 21.1625 21.2356 22.4259 22.5043 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1111 0.4491-0.3629 ( 796 PWs) bands (ev): 0.3819 0.4885 5.6843 5.7987 6.1218 6.2246 6.8407 6.8994 8.4836 8.8108 9.4384 9.7035 10.5071 10.9703 13.5846 14.0150 14.5839 15.0225 19.9005 19.9697 22.4480 22.5618 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 ( 805 PWs) bands (ev): 0.2827 0.3519 5.7785 5.7869 6.2608 6.3020 6.5445 6.5740 8.6101 8.8055 9.6329 9.6432 10.3283 10.6832 14.3976 14.6195 14.9459 15.0678 19.0741 19.1237 22.4111 22.4598 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 ( 796 PWs) bands (ev): 0.3819 0.4885 5.6843 5.7987 6.1218 6.2246 6.8407 6.8994 8.4836 8.8108 9.4384 9.7035 10.5071 10.9703 13.5846 14.0150 14.5839 15.0225 19.9005 19.9697 22.4480 22.5618 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 ( 799 PWs) bands (ev): 0.5444 0.6644 5.2690 5.4082 6.3836 6.5732 7.3488 7.4801 8.4416 8.9453 9.2861 9.7132 10.6962 11.1305 12.6015 13.0934 13.9167 14.5235 20.8231 20.9114 22.5827 22.7447 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.7249 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1111-0.5774 0.6804 ( 792 PWs) bands (ev): 0.6918 0.7886 4.9032 4.9958 6.9695 7.2181 7.6524 7.8625 8.5981 9.2818 9.3436 9.6898 10.6578 10.8027 12.1345 12.3821 13.0216 13.6678 21.0611 21.1443 22.6744 22.7320 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 ( 780 PWs) bands (ev): 0.7535 0.8269 4.7707 4.8358 7.3475 7.6549 7.6709 8.0027 8.6674 9.2483 9.4515 9.8201 10.3245 10.7806 12.1336 12.3008 12.6528 12.8598 21.1164 21.1513 22.6855 22.7389 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0573 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2222 0.3849-0.2722 ( 806 PWs) bands (ev): 0.3170 0.4008 5.1750 5.2390 6.3376 6.3936 6.8795 6.9279 8.7206 8.7413 9.4833 9.5358 11.3445 11.3644 13.9640 14.0129 14.4629 14.8788 19.8828 19.9378 22.2570 22.4606 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 ( 810 PWs) bands (ev): 0.1021 0.1784 5.3351 5.3632 5.9711 6.0538 6.6228 6.7220 8.4487 8.6344 9.4309 9.5292 12.1307 12.2128 13.9487 14.2128 15.3782 15.8039 19.4976 19.5811 22.0569 22.2787 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 ( 805 PWs) bands (ev): 0.0138 0.0947 5.5048 5.5617 5.7629 5.8888 6.4980 6.5112 8.3642 8.5919 9.4252 9.5311 12.5996 12.6154 13.7575 14.0520 15.8803 16.1746 19.5063 19.5581 21.9196 22.0527 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.7517 0.4869 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2222 0.3849-0.8165 ( 799 PWs) bands (ev): 0.5444 0.6644 5.2690 5.4082 6.3836 6.5732 7.3488 7.4801 8.4416 8.9453 9.2861 9.7132 10.6962 11.1305 12.6015 13.0934 13.9167 14.5235 20.8231 20.9114 22.5827 22.7447 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.7249 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2222 0.3849-0.6804 ( 797 PWs) bands (ev): 0.6835 0.8345 5.4744 5.7836 6.3880 6.7311 7.4271 7.5977 8.4310 8.9426 9.3943 9.7141 10.5699 10.8136 11.8380 12.1752 13.5867 14.2726 21.7597 21.8080 22.7480 22.8181 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 ( 804 PWs) bands (ev): 0.4728 0.5917 5.5301 5.6649 6.4884 6.6367 6.9090 6.9637 8.4422 8.8122 9.3704 9.5869 10.4120 10.7932 13.3996 13.8518 14.2940 14.4772 20.2344 20.2702 22.5089 22.5677 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 ( 796 PWs) bands (ev): 0.3819 0.4885 5.6843 5.7987 6.1218 6.2246 6.8407 6.8994 8.4836 8.8108 9.4384 9.7035 10.5071 10.9703 13.5846 14.0150 14.5839 15.0225 19.9005 19.9697 22.4480 22.5618 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 ( 798 PWs) bands (ev): 0.3602 0.4783 5.7467 5.7798 6.1842 6.2336 6.6816 6.7626 8.4790 8.5001 9.4157 9.4854 11.1755 11.6693 13.0862 13.4281 14.9856 15.2925 20.2863 20.3309 22.0596 22.0662 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 ( 797 PWs) bands (ev): 0.4250 0.5504 5.6292 5.8162 5.9354 6.1257 7.0352 7.2052 8.3080 8.6177 9.3116 9.5497 11.4150 11.9238 12.5287 12.8855 14.6853 15.1688 20.7988 20.8632 22.0977 22.2929 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9982 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2222-0.6415 0.6351 ( 799 PWs) bands (ev): 0.5444 0.6644 5.2690 5.4082 6.3836 6.5732 7.3488 7.4801 8.4416 8.9453 9.2861 9.7132 10.6962 11.1305 12.6015 13.0934 13.9167 14.5235 20.8231 20.9114 22.5827 22.7447 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.7249 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2222-0.6415-0.4536 ( 794 PWs) bands (ev): 0.6562 0.7777 5.1084 5.2387 6.9500 7.2512 7.3697 7.6118 8.6673 8.7533 9.0952 9.6534 10.6353 10.6409 12.5327 13.0193 13.4476 13.5456 21.1320 21.1355 22.4519 22.5407 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9976 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2222-0.6415-0.3175 ( 788 PWs) bands (ev): 0.7091 0.8471 5.2159 5.3973 6.8891 7.2650 7.4153 7.6748 8.5256 8.8018 9.3646 9.6470 10.5420 10.6894 11.8590 12.4317 13.2443 13.9008 21.5556 21.6493 22.5441 22.5901 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 ( 797 PWs) bands (ev): 0.6835 0.8345 5.4744 5.7836 6.3880 6.7311 7.4271 7.5977 8.4310 8.9426 9.3943 9.7141 10.5699 10.8136 11.8380 12.1752 13.5867 14.2726 21.7597 21.8080 22.7480 22.8181 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 ( 803 PWs) bands (ev): 0.5906 0.7342 5.5625 5.7736 6.3683 6.5694 7.4953 7.6125 7.8735 8.6064 9.1317 9.6213 10.8206 11.1675 12.2891 12.9144 13.9314 14.4880 21.1625 21.2356 22.4259 22.5043 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3333-0.5774-0.0000 ( 792 PWs) bands (ev): 0.5897 0.7349 5.4636 5.6135 6.8861 7.0632 7.1699 7.3036 7.9250 8.3632 8.9166 9.3793 11.5838 11.7174 11.8044 12.5991 14.0625 14.3906 21.4601 21.5342 21.7891 21.8538 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.7589 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3333-0.5774 0.1361 ( 803 PWs) bands (ev): 0.5906 0.7342 5.5625 5.7736 6.3683 6.5694 7.4953 7.6125 7.8735 8.6064 9.1317 9.6213 10.8206 11.1675 12.2891 12.9144 13.9314 14.4880 21.1625 21.2356 22.4259 22.5043 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 the Fermi energy is 12.6147 ev ! total energy = -77.46701597 Ry Harris-Foulkes estimate = -77.46701566 Ry estimated scf accuracy < 7.0E-09 Ry The total energy is the sum of the following terms: one-electron contribution = 8.48382141 Ry hartree contribution = 8.52138595 Ry xc contribution = -28.07445044 Ry ewald contribution = -66.39769404 Ry smearing contrib. (-TS) = -0.00007885 Ry convergence has been achieved in 9 iterations Writing output data file PtC.save init_run : 6.23s CPU 26.03s WALL ( 1 calls) electrons : 34.26s CPU 37.89s WALL ( 1 calls) Called by init_run: wfcinit : 1.47s CPU 4.34s WALL ( 1 calls) potinit : 0.40s CPU 2.51s WALL ( 1 calls) Called by electrons: c_bands : 28.48s CPU 29.10s WALL ( 9 calls) sum_band : 4.41s CPU 5.12s WALL ( 9 calls) v_of_rho : 0.15s CPU 1.74s WALL ( 10 calls) v_h : 0.05s CPU 0.12s WALL ( 10 calls) v_xc : 0.09s CPU 1.09s WALL ( 10 calls) newd : 0.75s CPU 1.12s WALL ( 10 calls) mix_rho : 0.49s CPU 1.49s WALL ( 9 calls) Called by c_bands: init_us_2 : 0.03s CPU 0.17s WALL ( 1615 calls) cegterg : 27.33s CPU 27.67s WALL ( 765 calls) Called by sum_band: sum_band:bec : 0.10s CPU 0.40s WALL ( 765 calls) addusdens : 0.22s CPU 0.34s WALL ( 9 calls) Called by *egterg: h_psi : 16.33s CPU 18.04s WALL ( 2864 calls) s_psi : 0.72s CPU 1.04s WALL ( 2864 calls) g_psi : 0.01s CPU 0.03s WALL ( 2014 calls) cdiaghg : 5.57s CPU 5.83s WALL ( 2779 calls) cegterg:over : 2.12s CPU 1.78s WALL ( 2014 calls) cegterg:upda : 0.06s CPU 0.10s WALL ( 2014 calls) cegterg:last : 0.01s CPU 0.05s WALL ( 765 calls) Called by h_psi: h_psi:vloc : 13.46s CPU 14.40s WALL ( 2864 calls) h_psi:vnl : 2.86s CPU 3.23s WALL ( 2864 calls) add_vuspsi : 0.20s CPU 0.67s WALL ( 2864 calls) General routines calbec : 3.43s CPU 2.90s WALL ( 3629 calls) fft : 0.46s CPU 1.81s WALL ( 294 calls) ffts : 0.09s CPU 0.18s WALL ( 76 calls) fftw : 15.78s CPU 16.61s WALL ( 205140 calls) interpolate : 0.17s CPU 0.27s WALL ( 76 calls) Parallel routines fft_scatter : 12.29s CPU 13.03s WALL ( 205510 calls) PWSCF : 0m46.68s CPU 1m37.43s WALL This run was terminated on: 2:58:39 27Aug2015 =------------------------------------------------------------------------------= JOB DONE. =------------------------------------------------------------------------------=