Program PWSCF v.5.1.1 starts on 27Aug2015 at 18:38:31 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 Sc.rel-pbe-spn-rrkjus_psl.1.0.0.UPF: wavefunction(s) 3S 3P 3P 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 24 12 3 543 191 32 Max 25 13 4 547 204 37 Sum 1159 583 187 26133 9409 1687 bravais-lattice index = 14 lattice parameter (alat) = 6.4674 a.u. unit-cell volume = 191.2813 (a.u.)^3 number of atoms/cell = 2 number of atomic types = 2 number of electrons = 16.00 number of Kohn-Sham states= 24 kinetic-energy cutoff = 51.0000 Ry charge density cutoff = 402.0000 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)= 6.467392 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 Sc read from file: /home/autes/Pseudo/Sc.rel-pbe-spn-rrkjus_psl.1.0.0.UPF MD5 check sum: e27f768e72ba10e20459589e24f2b6a7 Pseudo is Ultrasoft + core correction, Zval = 11.0 Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9656 Using radial grid of 1173 points, 10 beta functions with: l(1) = 0 l(2) = 0 l(3) = 1 l(4) = 1 l(5) = 1 l(6) = 1 l(7) = 2 l(8) = 2 l(9) = 2 l(10) = 2 Q(r) pseudized with 0 coefficients PseudoPot. # 2 for N read from file: /home/autes/Pseudo/N.rel-pbe-n-rrkjus_psl.1.0.0.UPF MD5 check sum: e87e56825df8daeb07642eb4d268bcfd Pseudo is Ultrasoft + core correction, Zval = 5.0 Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9656 Using radial grid of 1085 points, 6 beta functions with: l(1) = 0 l(2) = 0 l(3) = 1 l(4) = 1 l(5) = 1 l(6) = 1 Q(r) pseudized with 0 coefficients atomic species valence mass pseudopotential Sc 11.00 44.95590 Sc( 1.00) N 5.00 14.00670 N( 1.00) 6 Sym. Ops. (no inversion) found s frac. trans. isym = 1 identity cryst. s( 1) = ( 1 0 0 ) ( 0 1 0 ) ( 0 0 1 ) cart. s( 1) = ( 1.0000000 0.0000000 -0.0000000 ) ( 0.0000000 1.0000000 -0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) isym = 2 120 deg rotation - cryst. axis [0,0,1] cryst. s( 2) = ( -1 1 0 ) ( -1 0 0 ) ( -1 0 1 ) cart. s( 2) = ( -0.5000000 -0.8660254 0.0000000 ) ( 0.8660254 -0.5000000 -0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) isym = 3 120 deg rotation - cryst. axis [0,0,-1] cryst. s( 3) = ( 0 -1 0 ) ( 1 -1 0 ) ( 0 -1 1 ) cart. s( 3) = ( -0.5000000 0.8660254 0.0000000 ) ( -0.8660254 -0.5000000 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) isym = 4 inv. 180 deg rotation - cart. axis [1,0,0] cryst. s( 4) = ( -1 0 0 ) ( -1 1 0 ) ( -1 0 1 ) cart. s( 4) = ( -1.0000000 -0.0000000 0.0000000 ) ( 0.0000000 1.0000000 -0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) isym = 5 inv. 180 deg rotation - cryst. axis [0,1,0] cryst. s( 5) = ( 0 1 0 ) ( 1 0 0 ) ( 0 0 1 ) cart. s( 5) = ( 0.5000000 0.8660254 0.0000000 ) ( 0.8660254 -0.5000000 -0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) isym = 6 inv. 180 deg rotation - cryst. axis [1,1,0] cryst. s( 6) = ( 1 -1 0 ) ( 0 -1 0 ) ( 0 -1 1 ) cart. s( 6) = ( 0.5000000 -0.8660254 0.0000000 ) ( -0.8660254 -0.5000000 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) double point group C_3v (3m) there are 6 classes and 3 irreducible representations the character table: E -E 2C3 -2C3 3s_v -3s_v G_4 2.00 -2.00 1.00 -1.00 0.00 0.00 G_5 1.00 -1.00 -1.00 1.00 0.00 0.00 G_6 1.00 -1.00 -1.00 1.00 0.00 0.00 imaginary part E -E 2C3 -2C3 3s_v -3s_v G_4 0.00 0.00 0.00 0.00 0.00 0.00 G_5 0.00 0.00 0.00 0.00 1.00 -1.00 G_6 0.00 0.00 0.00 0.00 -1.00 1.00 the symmetry operations in each class: E 1 2C3 2 3 3s_v 4 5 -6 3s_v 6 -4 -5 -E -1 -2C3 -2 -3 Cartesian axes number of k points= 85 Fermi-Dirac smearing, width (Ry)= 0.0010 cart. coord. in units 2pi/alat k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0013717 k( 2) = ( 0.0000000 0.0000000 0.1360828), wk = 0.0027435 k( 3) = ( 0.0000000 0.0000000 0.2721655), wk = 0.0027435 k( 4) = ( 0.0000000 0.0000000 0.4082483), wk = 0.0027435 k( 5) = ( 0.0000000 0.0000000 0.5443311), wk = 0.0027435 k( 6) = ( 0.0000000 0.1283001 -0.0453609), wk = 0.0082305 k( 7) = ( 0.0000000 0.1283001 0.0907218), wk = 0.0082305 k( 8) = ( 0.0000000 0.1283001 0.2268046), wk = 0.0082305 k( 9) = ( 0.0000000 0.1283001 0.3628874), wk = 0.0082305 k( 10) = ( 0.0000000 0.1283001 0.4989701), wk = 0.0082305 k( 11) = ( 0.0000000 0.1283001 -0.5896920), wk = 0.0082305 k( 12) = ( 0.0000000 0.1283001 -0.4536092), wk = 0.0082305 k( 13) = ( 0.0000000 0.1283001 -0.3175264), wk = 0.0082305 k( 14) = ( 0.0000000 0.1283001 -0.1814437), wk = 0.0082305 k( 15) = ( 0.0000000 0.2566001 -0.0907218), wk = 0.0082305 k( 16) = ( 0.0000000 0.2566001 0.0453609), wk = 0.0082305 k( 17) = ( 0.0000000 0.2566001 0.1814437), wk = 0.0082305 k( 18) = ( 0.0000000 0.2566001 0.3175264), wk = 0.0082305 k( 19) = ( 0.0000000 0.2566001 0.4536092), wk = 0.0082305 k( 20) = ( 0.0000000 0.2566001 -0.6350529), wk = 0.0082305 k( 21) = ( 0.0000000 0.2566001 -0.4989701), wk = 0.0082305 k( 22) = ( 0.0000000 0.2566001 -0.3628874), wk = 0.0082305 k( 23) = ( 0.0000000 0.2566001 -0.2268046), wk = 0.0082305 k( 24) = ( 0.0000000 0.3849002 -0.1360828), wk = 0.0082305 k( 25) = ( 0.0000000 0.3849002 -0.0000000), wk = 0.0082305 k( 26) = ( 0.0000000 0.3849002 0.1360828), wk = 0.0082305 k( 27) = ( 0.0000000 0.3849002 0.2721655), wk = 0.0082305 k( 28) = ( 0.0000000 0.3849002 0.4082483), wk = 0.0082305 k( 29) = ( 0.0000000 0.3849002 -0.6804138), wk = 0.0082305 k( 30) = ( 0.0000000 0.3849002 -0.5443311), wk = 0.0082305 k( 31) = ( 0.0000000 0.3849002 -0.4082483), wk = 0.0082305 k( 32) = ( 0.0000000 0.3849002 -0.2721655), wk = 0.0082305 k( 33) = ( 0.0000000 0.5132002 -0.1814437), wk = 0.0082305 k( 34) = ( 0.0000000 0.5132002 -0.0453609), wk = 0.0082305 k( 35) = ( 0.0000000 0.5132002 0.0907218), wk = 0.0082305 k( 36) = ( 0.0000000 0.5132002 0.2268046), wk = 0.0082305 k( 37) = ( 0.0000000 0.5132002 0.3628874), wk = 0.0082305 k( 38) = ( 0.0000000 0.5132002 -0.7257747), wk = 0.0082305 k( 39) = ( 0.0000000 0.5132002 -0.5896920), wk = 0.0082305 k( 40) = ( 0.0000000 0.5132002 -0.4536092), wk = 0.0082305 k( 41) = ( 0.0000000 0.5132002 -0.3175264), wk = 0.0082305 k( 42) = ( 0.1111111 0.1924501 -0.1360828), wk = 0.0164609 k( 43) = ( 0.1111111 0.1924501 -0.0000000), wk = 0.0082305 k( 44) = ( 0.1111111 0.1924501 0.2721655), wk = 0.0164609 k( 45) = ( 0.1111111 0.1924501 0.4082483), wk = 0.0164609 k( 46) = ( 0.1111111 0.1924501 -0.6804138), wk = 0.0164609 k( 47) = ( 0.1111111 0.3207501 -0.1814437), wk = 0.0164609 k( 48) = ( 0.1111111 0.3207501 -0.0453609), wk = 0.0164609 k( 49) = ( 0.1111111 0.3207501 0.0907218), wk = 0.0164609 k( 50) = ( 0.1111111 0.3207501 0.2268046), wk = 0.0164609 k( 51) = ( 0.1111111 0.3207501 0.3628874), wk = 0.0164609 k( 52) = ( 0.1111111 0.3207501 -0.7257747), wk = 0.0164609 k( 53) = ( 0.1111111 0.3207501 -0.5896920), wk = 0.0164609 k( 54) = ( 0.1111111 0.3207501 -0.4536092), wk = 0.0164609 k( 55) = ( 0.1111111 0.3207501 -0.3175264), wk = 0.0164609 k( 56) = ( 0.1111111 0.4490502 -0.2268046), wk = 0.0164609 k( 57) = ( 0.1111111 0.4490502 -0.0907218), wk = 0.0164609 k( 58) = ( 0.1111111 0.4490502 0.0453609), wk = 0.0164609 k( 59) = ( 0.1111111 0.4490502 0.1814437), wk = 0.0164609 k( 60) = ( 0.1111111 0.4490502 0.3175264), wk = 0.0164609 k( 61) = ( 0.1111111 0.4490502 -0.7711357), wk = 0.0164609 k( 62) = ( 0.1111111 0.4490502 -0.6350529), wk = 0.0164609 k( 63) = ( 0.1111111 0.4490502 -0.4989701), wk = 0.0164609 k( 64) = ( 0.1111111 0.4490502 -0.3628874), wk = 0.0164609 k( 65) = ( 0.1111111 -0.5773503 0.1360828), wk = 0.0164609 k( 66) = ( 0.1111111 -0.5773503 0.4082483), wk = 0.0164609 k( 67) = ( 0.1111111 -0.5773503 0.5443311), wk = 0.0164609 k( 68) = ( 0.1111111 -0.5773503 0.6804138), wk = 0.0164609 k( 69) = ( 0.1111111 -0.5773503 -0.4082483), wk = 0.0082305 k( 70) = ( 0.2222222 0.3849002 -0.2721655), wk = 0.0164609 k( 71) = ( 0.2222222 0.3849002 -0.1360828), wk = 0.0164609 k( 72) = ( 0.2222222 0.3849002 -0.0000000), wk = 0.0082305 k( 73) = ( 0.2222222 0.3849002 -0.8164966), wk = 0.0164609 k( 74) = ( 0.2222222 0.3849002 -0.6804138), wk = 0.0164609 k( 75) = ( 0.2222222 -0.6415003 0.0907218), wk = 0.0164609 k( 76) = ( 0.2222222 -0.6415003 0.2268046), wk = 0.0164609 k( 77) = ( 0.2222222 -0.6415003 0.3628874), wk = 0.0164609 k( 78) = ( 0.2222222 -0.6415003 0.4989701), wk = 0.0164609 k( 79) = ( 0.2222222 -0.6415003 0.6350529), wk = 0.0164609 k( 80) = ( 0.2222222 -0.6415003 -0.4536092), wk = 0.0164609 k( 81) = ( 0.2222222 -0.6415003 -0.3175264), wk = 0.0164609 k( 82) = ( 0.2222222 -0.6415003 -0.1814437), wk = 0.0164609 k( 83) = ( 0.2222222 -0.6415003 -0.0453609), wk = 0.0164609 k( 84) = ( 0.3333333 -0.5773503 -0.0000000), wk = 0.0082305 k( 85) = ( 0.3333333 -0.5773503 0.1360828), wk = 0.0164609 cryst. coord. k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0013717 k( 2) = ( 0.0000000 0.0000000 0.1111111), wk = 0.0027435 k( 3) = ( 0.0000000 0.0000000 0.2222222), wk = 0.0027435 k( 4) = ( 0.0000000 0.0000000 0.3333333), wk = 0.0027435 k( 5) = ( 0.0000000 0.0000000 0.4444444), wk = 0.0027435 k( 6) = ( 0.0000000 0.1111111 0.0000000), wk = 0.0082305 k( 7) = ( 0.0000000 0.1111111 0.1111111), wk = 0.0082305 k( 8) = ( 0.0000000 0.1111111 0.2222222), wk = 0.0082305 k( 9) = ( 0.0000000 0.1111111 0.3333333), wk = 0.0082305 k( 10) = ( 0.0000000 0.1111111 0.4444444), wk = 0.0082305 k( 11) = ( 0.0000000 0.1111111 -0.4444444), wk = 0.0082305 k( 12) = ( 0.0000000 0.1111111 -0.3333333), wk = 0.0082305 k( 13) = ( 0.0000000 0.1111111 -0.2222222), wk = 0.0082305 k( 14) = ( 0.0000000 0.1111111 -0.1111111), wk = 0.0082305 k( 15) = ( 0.0000000 0.2222222 0.0000000), wk = 0.0082305 k( 16) = ( 0.0000000 0.2222222 0.1111111), wk = 0.0082305 k( 17) = ( 0.0000000 0.2222222 0.2222222), wk = 0.0082305 k( 18) = ( 0.0000000 0.2222222 0.3333333), wk = 0.0082305 k( 19) = ( 0.0000000 0.2222222 0.4444444), wk = 0.0082305 k( 20) = ( 0.0000000 0.2222222 -0.4444444), wk = 0.0082305 k( 21) = ( 0.0000000 0.2222222 -0.3333333), wk = 0.0082305 k( 22) = ( 0.0000000 0.2222222 -0.2222222), wk = 0.0082305 k( 23) = ( 0.0000000 0.2222222 -0.1111111), wk = 0.0082305 k( 24) = ( 0.0000000 0.3333333 0.0000000), wk = 0.0082305 k( 25) = ( 0.0000000 0.3333333 0.1111111), wk = 0.0082305 k( 26) = ( 0.0000000 0.3333333 0.2222222), wk = 0.0082305 k( 27) = ( 0.0000000 0.3333333 0.3333333), wk = 0.0082305 k( 28) = ( 0.0000000 0.3333333 0.4444444), wk = 0.0082305 k( 29) = ( 0.0000000 0.3333333 -0.4444444), wk = 0.0082305 k( 30) = ( 0.0000000 0.3333333 -0.3333333), wk = 0.0082305 k( 31) = ( 0.0000000 0.3333333 -0.2222222), wk = 0.0082305 k( 32) = ( 0.0000000 0.3333333 -0.1111111), wk = 0.0082305 k( 33) = ( 0.0000000 0.4444444 0.0000000), wk = 0.0082305 k( 34) = ( 0.0000000 0.4444444 0.1111111), wk = 0.0082305 k( 35) = ( 0.0000000 0.4444444 0.2222222), wk = 0.0082305 k( 36) = ( 0.0000000 0.4444444 0.3333333), wk = 0.0082305 k( 37) = ( 0.0000000 0.4444444 0.4444444), wk = 0.0082305 k( 38) = ( 0.0000000 0.4444444 -0.4444444), wk = 0.0082305 k( 39) = ( 0.0000000 0.4444444 -0.3333333), wk = 0.0082305 k( 40) = ( 0.0000000 0.4444444 -0.2222222), wk = 0.0082305 k( 41) = ( 0.0000000 0.4444444 -0.1111111), wk = 0.0082305 k( 42) = ( 0.1111111 0.2222222 -0.0000000), wk = 0.0164609 k( 43) = ( 0.1111111 0.2222222 0.1111111), wk = 0.0082305 k( 44) = ( 0.1111111 0.2222222 0.3333333), wk = 0.0164609 k( 45) = ( 0.1111111 0.2222222 0.4444444), wk = 0.0164609 k( 46) = ( 0.1111111 0.2222222 -0.4444444), wk = 0.0164609 k( 47) = ( 0.1111111 0.3333333 0.0000000), wk = 0.0164609 k( 48) = ( 0.1111111 0.3333333 0.1111111), wk = 0.0164609 k( 49) = ( 0.1111111 0.3333333 0.2222222), wk = 0.0164609 k( 50) = ( 0.1111111 0.3333333 0.3333333), wk = 0.0164609 k( 51) = ( 0.1111111 0.3333333 0.4444444), wk = 0.0164609 k( 52) = ( 0.1111111 0.3333333 -0.4444444), wk = 0.0164609 k( 53) = ( 0.1111111 0.3333333 -0.3333333), wk = 0.0164609 k( 54) = ( 0.1111111 0.3333333 -0.2222222), wk = 0.0164609 k( 55) = ( 0.1111111 0.3333333 -0.1111111), wk = 0.0164609 k( 56) = ( 0.1111111 0.4444444 -0.0000000), wk = 0.0164609 k( 57) = ( 0.1111111 0.4444444 0.1111111), wk = 0.0164609 k( 58) = ( 0.1111111 0.4444444 0.2222222), wk = 0.0164609 k( 59) = ( 0.1111111 0.4444444 0.3333333), wk = 0.0164609 k( 60) = ( 0.1111111 0.4444444 0.4444444), wk = 0.0164609 k( 61) = ( 0.1111111 0.4444444 -0.4444444), wk = 0.0164609 k( 62) = ( 0.1111111 0.4444444 -0.3333333), wk = 0.0164609 k( 63) = ( 0.1111111 0.4444444 -0.2222222), wk = 0.0164609 k( 64) = ( 0.1111111 0.4444444 -0.1111111), wk = 0.0164609 k( 65) = ( 0.1111111 -0.4444444 0.0000000), wk = 0.0164609 k( 66) = ( 0.1111111 -0.4444444 0.2222222), wk = 0.0164609 k( 67) = ( 0.1111111 -0.4444444 0.3333333), wk = 0.0164609 k( 68) = ( 0.1111111 -0.4444444 0.4444444), wk = 0.0164609 k( 69) = ( 0.1111111 -0.4444444 -0.4444444), wk = 0.0082305 k( 70) = ( 0.2222222 0.4444444 -0.0000000), wk = 0.0164609 k( 71) = ( 0.2222222 0.4444444 0.1111111), wk = 0.0164609 k( 72) = ( 0.2222222 0.4444444 0.2222222), wk = 0.0082305 k( 73) = ( 0.2222222 0.4444444 -0.4444444), wk = 0.0164609 k( 74) = ( 0.2222222 0.4444444 -0.3333333), wk = 0.0164609 k( 75) = ( 0.2222222 -0.4444444 0.0000000), wk = 0.0164609 k( 76) = ( 0.2222222 -0.4444444 0.1111111), wk = 0.0164609 k( 77) = ( 0.2222222 -0.4444444 0.2222222), wk = 0.0164609 k( 78) = ( 0.2222222 -0.4444444 0.3333333), wk = 0.0164609 k( 79) = ( 0.2222222 -0.4444444 0.4444444), wk = 0.0164609 k( 80) = ( 0.2222222 -0.4444444 -0.4444444), wk = 0.0164609 k( 81) = ( 0.2222222 -0.4444444 -0.3333333), wk = 0.0164609 k( 82) = ( 0.2222222 -0.4444444 -0.2222222), wk = 0.0164609 k( 83) = ( 0.2222222 -0.4444444 -0.1111111), wk = 0.0164609 k( 84) = ( 0.3333333 -0.3333333 -0.0000000), wk = 0.0082305 k( 85) = ( 0.3333333 -0.3333333 0.1111111), wk = 0.0164609 Dense grid: 26133 G-vectors FFT dimensions: ( 45, 45, 45) Smooth grid: 9409 G-vectors FFT dimensions: ( 30, 30, 30) Largest allocated arrays est. size (Mb) dimensions Kohn-Sham Wavefunctions 0.02 Mb ( 52, 24) NL pseudopotentials 0.02 Mb ( 26, 48) Each V/rho on FFT grid 0.03 Mb ( 2025) Each G-vector array 0.00 Mb ( 544) G-vector shells 0.00 Mb ( 215) Largest temporary arrays est. size (Mb) dimensions Auxiliary wavefunctions 0.08 Mb ( 52, 96) Each subspace H/S matrix 0.14 Mb ( 96, 96) Each matrix 0.04 Mb ( 48, 2, 24) Arrays for rho mixing 0.25 Mb ( 2025, 8) Check: negative/imaginary core charge= -0.000012 0.000000 Initial potential from superposition of free atoms starting charge 15.99743, renormalised to 16.00000 Starting wfc are 28 randomized atomic wfcs total cpu time spent up to now is 38.9 secs per-process dynamical memory: 27.3 Mb Self-consistent Calculation iteration # 1 ecut= 51.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 1.00E-02, avg # of iterations = 2.7 total cpu time spent up to now is 45.0 secs total energy = -118.37220630 Ry Harris-Foulkes estimate = -118.81659182 Ry estimated scf accuracy < 1.03864293 Ry iteration # 2 ecut= 51.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 6.49E-03, avg # of iterations = 2.0 total cpu time spent up to now is 49.1 secs total energy = -118.57181181 Ry Harris-Foulkes estimate = -118.57410579 Ry estimated scf accuracy < 0.02489067 Ry iteration # 3 ecut= 51.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 1.56E-04, avg # of iterations = 5.4 total cpu time spent up to now is 55.2 secs total energy = -118.58190838 Ry Harris-Foulkes estimate = -118.58721775 Ry estimated scf accuracy < 0.01645524 Ry iteration # 4 ecut= 51.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 1.03E-04, avg # of iterations = 3.7 total cpu time spent up to now is 59.5 secs total energy = -118.58502477 Ry Harris-Foulkes estimate = -118.58725690 Ry estimated scf accuracy < 0.01197353 Ry iteration # 5 ecut= 51.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 7.48E-05, avg # of iterations = 1.0 total cpu time spent up to now is 62.5 secs total energy = -118.58444447 Ry Harris-Foulkes estimate = -118.58557398 Ry estimated scf accuracy < 0.00272474 Ry iteration # 6 ecut= 51.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 1.70E-05, avg # of iterations = 3.9 total cpu time spent up to now is 66.9 secs total energy = -118.58521055 Ry Harris-Foulkes estimate = -118.58528560 Ry estimated scf accuracy < 0.00016844 Ry iteration # 7 ecut= 51.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 1.05E-06, avg # of iterations = 3.1 total cpu time spent up to now is 71.1 secs total energy = -118.58526955 Ry Harris-Foulkes estimate = -118.58527911 Ry estimated scf accuracy < 0.00003062 Ry iteration # 8 ecut= 51.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 1.91E-07, avg # of iterations = 3.0 total cpu time spent up to now is 74.9 secs total energy = -118.58527033 Ry Harris-Foulkes estimate = -118.58527351 Ry estimated scf accuracy < 0.00000579 Ry iteration # 9 ecut= 51.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 3.62E-08, avg # of iterations = 3.6 total cpu time spent up to now is 79.6 secs total energy = -118.58527218 Ry Harris-Foulkes estimate = -118.58527217 Ry estimated scf accuracy < 0.00000011 Ry iteration # 10 ecut= 51.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 6.78E-10, avg # of iterations = 3.7 total cpu time spent up to now is 84.0 secs total energy = -118.58527221 Ry Harris-Foulkes estimate = -118.58527221 Ry estimated scf accuracy < 0.00000003 Ry iteration # 11 ecut= 51.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 1.88E-10, avg # of iterations = 3.0 total cpu time spent up to now is 88.0 secs End of self-consistent calculation k = 0.0000 0.0000 0.0000 ( 1243 PWs) bands (ev): -38.6850 -38.6850 -17.5551 -17.5551 -17.0463 -17.0463 -17.0463 -17.0463 -3.7913 -3.7913 6.9999 6.9999 7.0100 7.0100 7.0100 7.0100 12.1520 12.1520 13.2633 13.2633 13.2633 13.2633 16.8376 16.8384 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 ( 1203 PWs) bands (ev): -38.6800 -38.6800 -17.5746 -17.5746 -17.0802 -17.0802 -17.0521 -17.0521 -3.6794 -3.6794 6.7717 6.7717 7.0708 7.0708 7.0774 7.0785 12.6999 12.6999 13.1648 13.1683 13.1683 13.1732 16.5840 16.5852 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 ( 1179 PWs) bands (ev): -38.6673 -38.6673 -17.6314 -17.6314 -17.1576 -17.1576 -17.0672 -17.0672 -3.4039 -3.4039 6.3982 6.3982 7.2277 7.2277 7.2352 7.2370 13.0586 13.0625 13.0625 13.0719 13.7104 13.7104 16.2003 16.2003 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 ( 1176 PWs) bands (ev): -38.6528 -38.6528 -17.7077 -17.7077 -17.2300 -17.2300 -17.0844 -17.0844 -3.1078 -3.1078 6.2453 6.2453 7.3768 7.3768 7.3852 7.3870 13.2036 13.2042 13.2042 13.2178 13.7718 13.7718 16.2475 16.2572 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 ( 1176 PWs) bands (ev): -38.6434 -38.6434 -17.7635 -17.7635 -17.2691 -17.2691 -17.0955 -17.0955 -2.9268 -2.9268 6.2862 6.2862 7.4536 7.4536 7.4629 7.4636 13.2809 13.2809 13.5499 13.5499 13.5561 13.5643 15.6682 15.6751 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 ( 1203 PWs) bands (ev): -38.6800 -38.6800 -17.5746 -17.5746 -17.0802 -17.0802 -17.0521 -17.0521 -3.6794 -3.6794 6.7717 6.7717 7.0708 7.0708 7.0774 7.0785 12.6999 12.6999 13.1648 13.1683 13.1683 13.1732 16.5840 16.5844 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 ( 1195 PWs) bands (ev): -38.6784 -38.6784 -17.5806 -17.5806 -17.0845 -17.0845 -17.0615 -17.0615 -3.6422 -3.6422 6.6614 6.6614 7.1192 7.1192 7.1246 7.1246 12.8061 12.8061 12.9621 12.9621 13.3646 13.3646 16.7194 16.7214 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 ( 1179 PWs) bands (ev): -38.6682 -38.6682 -17.6276 -17.6190 -17.1502 -17.1410 -17.0770 -17.0767 -3.4232 -3.4204 6.3543 6.3553 7.2436 7.2487 7.2772 7.2773 12.5573 12.5599 13.4103 13.4137 13.7943 13.7948 16.2369 16.2483 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 ( 1173 PWs) bands (ev): -38.6544 -38.6544 -17.7009 -17.6793 -17.2312 -17.2076 -17.0961 -17.0959 -3.1379 -3.1310 6.2124 6.2136 7.3450 7.3522 7.4451 7.4454 12.5369 12.5398 13.5172 13.5212 13.9986 14.0002 16.0962 16.1011 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 ( 1172 PWs) bands (ev): -38.6432 -38.6432 -17.7659 -17.7339 -17.2875 -17.2515 -17.1121 -17.1112 -2.9243 -2.9135 6.3033 6.3083 7.3749 7.3812 7.5431 7.5432 12.7679 12.7699 13.4496 13.4528 13.6978 13.6981 15.5989 15.5994 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 ( 1175 PWs) bands (ev): -38.6400 -38.6400 -17.7856 -17.7494 -17.3040 -17.2619 -17.1171 -17.1148 -2.8669 -2.8546 6.3939 6.4026 7.3546 7.3576 7.5519 7.5528 12.8045 12.8080 13.4618 13.4699 13.6247 13.6267 15.5632 15.5770 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 ( 1177 PWs) bands (ev): -38.6464 -38.6464 -17.7488 -17.7156 -17.2772 -17.2376 -17.1081 -17.1049 -2.9840 -2.9732 6.3170 6.3249 7.3341 7.3361 7.4789 7.4804 12.9697 12.9790 13.3465 13.3491 13.5788 13.5867 15.7037 15.7088 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 ( 1185 PWs) bands (ev): -38.6592 -38.6592 -17.6776 -17.6551 -17.2111 -17.1834 -17.0888 -17.0857 -3.2360 -3.2290 6.3003 6.3038 7.2852 7.2887 7.3310 7.3331 12.7396 12.7484 13.3329 13.3433 13.9684 13.9696 15.9296 15.9379 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 ( 1175 PWs) bands (ev): -38.6725 -38.6725 -17.6102 -17.6014 -17.1301 -17.1189 -17.0666 -17.0651 -3.5145 -3.5118 6.5141 6.5149 7.1631 7.1633 7.1826 7.1845 12.8678 12.8750 13.2418 13.2485 13.4195 13.4211 16.2606 16.2745 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 ( 1179 PWs) bands (ev): -38.6673 -38.6673 -17.6314 -17.6314 -17.1576 -17.1576 -17.0672 -17.0672 -3.4039 -3.4039 6.3982 6.3982 7.2277 7.2277 7.2352 7.2370 13.0586 13.0625 13.0625 13.0719 13.7104 13.7104 16.2003 16.2003 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 ( 1179 PWs) bands (ev): -38.6682 -38.6682 -17.6276 -17.6190 -17.1502 -17.1410 -17.0770 -17.0767 -3.4232 -3.4204 6.3543 6.3553 7.2436 7.2487 7.2772 7.2773 12.5573 12.5599 13.4103 13.4137 13.7943 13.7948 16.2368 16.2482 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 ( 1182 PWs) bands (ev): -38.6615 -38.6615 -17.6493 -17.6493 -17.1745 -17.1745 -17.1004 -17.1004 -3.2771 -3.2771 6.0938 6.0938 7.4441 7.4441 7.4483 7.4483 11.9934 11.9934 13.6317 13.6317 14.4836 14.4836 16.2529 16.2604 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 ( 1181 PWs) bands (ev): -38.6502 -38.6502 -17.7098 -17.6881 -17.2429 -17.2186 -17.1239 -17.1233 -3.0497 -3.0427 5.9677 5.9680 7.5809 7.5890 7.6476 7.6479 11.7358 11.7363 13.7758 13.7766 14.4912 14.4936 15.8396 15.8407 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 ( 1175 PWs) bands (ev): -38.6396 -38.6396 -17.7694 -17.7227 -17.3076 -17.2519 -17.1488 -17.1441 -2.8509 -2.8359 6.1245 6.1264 7.5464 7.5609 7.7762 7.7767 11.7999 11.8005 13.6303 13.6363 13.8474 13.8520 15.4412 15.4463 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 ( 1172 PWs) bands (ev): -38.6348 -38.6348 -17.7976 -17.7330 -17.3448 -17.2629 -17.1633 -17.1518 -2.7656 -2.7453 6.4412 6.4470 7.3527 7.3675 7.7865 7.7876 11.8027 11.8046 13.4955 13.5064 13.5863 13.5887 15.5929 15.6032 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 ( 1171 PWs) bands (ev): -38.6379 -38.6379 -17.7833 -17.7167 -17.3375 -17.2502 -17.1558 -17.1409 -2.8236 -2.8032 6.5971 6.6136 7.1203 7.1231 7.6893 7.6910 12.2737 12.2782 12.9591 12.9703 13.8321 13.8381 15.4306 15.4474 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 ( 1179 PWs) bands (ev): -38.6476 -38.6476 -17.7363 -17.6869 -17.2835 -17.2187 -17.1265 -17.1155 -3.0051 -2.9901 6.3842 6.3962 7.2051 7.2071 7.5155 7.5174 12.6687 12.6789 13.3081 13.3139 13.6122 13.6248 15.6796 15.6859 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 ( 1185 PWs) bands (ev): -38.6592 -38.6592 -17.6776 -17.6551 -17.2111 -17.1834 -17.0888 -17.0857 -3.2360 -3.2290 6.3003 6.3038 7.2852 7.2887 7.3310 7.3331 12.7396 12.7484 13.3329 13.3433 13.9684 13.9696 15.9296 15.9379 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 ( 1176 PWs) bands (ev): -38.6528 -38.6528 -17.7077 -17.7077 -17.2300 -17.2300 -17.0844 -17.0844 -3.1078 -3.1078 6.2453 6.2453 7.3768 7.3768 7.3852 7.3870 13.2036 13.2042 13.2042 13.2178 13.7718 13.7718 16.2464 16.2546 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 ( 1173 PWs) bands (ev): -38.6544 -38.6544 -17.7009 -17.6793 -17.2312 -17.2076 -17.0961 -17.0959 -3.1379 -3.1310 6.2124 6.2136 7.3450 7.3522 7.4451 7.4454 12.5369 12.5398 13.5172 13.5212 13.9986 14.0002 16.0962 16.1011 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 ( 1181 PWs) bands (ev): -38.6502 -38.6502 -17.7098 -17.6881 -17.2429 -17.2186 -17.1239 -17.1233 -3.0497 -3.0427 5.9677 5.9680 7.5809 7.5890 7.6476 7.6479 11.7358 11.7363 13.7758 13.7766 14.4912 14.4936 15.8396 15.8407 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 ( 1174 PWs) bands (ev): -38.6422 -38.6422 -17.7325 -17.7325 -17.2645 -17.2645 -17.1444 -17.1444 -2.8892 -2.8892 5.7569 5.7569 7.8910 7.8910 7.8991 7.8991 11.2086 11.2086 13.9568 13.9568 14.8016 14.8016 15.4593 15.4687 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 ( 1177 PWs) bands (ev): -38.6343 -38.6343 -17.7819 -17.7491 -17.3174 -17.2796 -17.1672 -17.1652 -2.7453 -2.7346 5.8067 5.8070 7.9861 7.9989 8.0609 8.0618 11.0914 11.0930 13.9086 13.9191 14.0173 14.0241 15.1397 15.1465 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 ( 1174 PWs) bands (ev): -38.6300 -38.6300 -17.8079 -17.7427 -17.3604 -17.2762 -17.1920 -17.1786 -2.6743 -2.6541 6.1032 6.1039 7.8389 7.8619 8.0649 8.0662 11.0162 11.0164 13.5452 13.5548 13.6911 13.7035 15.3050 15.3177 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 ( 1182 PWs) bands (ev): -38.6314 -38.6314 -17.8053 -17.7239 -17.3738 -17.2622 -17.1937 -17.1703 -2.7040 -2.6799 6.4902 6.4941 7.4000 7.4214 7.9173 7.9190 11.3018 11.3050 13.2296 13.2421 13.8027 13.8061 15.3465 15.3730 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 ( 1171 PWs) bands (ev): -38.6379 -38.6379 -17.7833 -17.7167 -17.3375 -17.2502 -17.1558 -17.1409 -2.8236 -2.8032 6.5971 6.6136 7.1203 7.1231 7.6893 7.6910 12.2737 12.2782 12.9591 12.9703 13.8321 13.8381 15.4306 15.4474 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 ( 1177 PWs) bands (ev): -38.6464 -38.6464 -17.7488 -17.7156 -17.2772 -17.2376 -17.1081 -17.1049 -2.9840 -2.9732 6.3170 6.3249 7.3341 7.3361 7.4789 7.4804 12.9697 12.9790 13.3465 13.3491 13.5788 13.5867 15.7037 15.7088 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 ( 1176 PWs) bands (ev): -38.6434 -38.6434 -17.7635 -17.7635 -17.2691 -17.2691 -17.0955 -17.0955 -2.9268 -2.9268 6.2862 6.2862 7.4536 7.4536 7.4629 7.4636 13.2809 13.2809 13.5499 13.5499 13.5561 13.5643 15.6696 15.6735 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 ( 1172 PWs) bands (ev): -38.6432 -38.6432 -17.7659 -17.7339 -17.2875 -17.2515 -17.1121 -17.1112 -2.9243 -2.9135 6.3033 6.3083 7.3749 7.3812 7.5431 7.5432 12.7679 12.7699 13.4496 13.4528 13.6978 13.6981 15.5989 15.5994 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 ( 1175 PWs) bands (ev): -38.6396 -38.6396 -17.7694 -17.7227 -17.3076 -17.2519 -17.1488 -17.1441 -2.8509 -2.8359 6.1245 6.1264 7.5464 7.5609 7.7762 7.7767 11.7999 11.8005 13.6303 13.6363 13.8474 13.8520 15.4412 15.4463 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 ( 1177 PWs) bands (ev): -38.6343 -38.6343 -17.7819 -17.7491 -17.3174 -17.2796 -17.1672 -17.1652 -2.7453 -2.7346 5.8067 5.8070 7.9861 7.9989 8.0609 8.0618 11.0914 11.0930 13.9086 13.9191 14.0173 14.0241 15.1397 15.1465 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 ( 1170 PWs) bands (ev): -38.6297 -38.6297 -17.7892 -17.7892 -17.3171 -17.3171 -17.1731 -17.1731 -2.6559 -2.6559 5.6624 5.6624 8.2510 8.2510 8.2634 8.2634 10.8566 10.8566 14.0397 14.0397 14.1832 14.1832 14.8129 14.8215 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 ( 1172 PWs) bands (ev): -38.6280 -38.6280 -17.8101 -17.7731 -17.3455 -17.3024 -17.1845 -17.1819 -2.6326 -2.6204 5.7793 5.7795 8.2132 8.2296 8.2574 8.2593 10.8091 10.8111 13.6353 13.6500 14.0061 14.0186 14.9248 14.9371 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 ( 1174 PWs) bands (ev): -38.6300 -38.6300 -17.8079 -17.7427 -17.3604 -17.2762 -17.1920 -17.1786 -2.6743 -2.6541 6.1032 6.1039 7.8389 7.8619 8.0649 8.0662 11.0162 11.0164 13.5452 13.5548 13.6911 13.7035 15.3050 15.3177 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 ( 1172 PWs) bands (ev): -38.6348 -38.6348 -17.7976 -17.7330 -17.3448 -17.2629 -17.1633 -17.1518 -2.7656 -2.7453 6.4412 6.4470 7.3527 7.3675 7.7865 7.7876 11.8027 11.8046 13.4955 13.5064 13.5863 13.5887 15.5930 15.6024 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 ( 1175 PWs) bands (ev): -38.6400 -38.6400 -17.7856 -17.7494 -17.3040 -17.2619 -17.1171 -17.1148 -2.8669 -2.8546 6.3939 6.4026 7.3546 7.3576 7.5519 7.5528 12.8045 12.8080 13.4618 13.4699 13.6247 13.6267 15.5632 15.5770 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 ( 1179 PWs) bands (ev): -38.6682 -38.6682 -17.6276 -17.6190 -17.1502 -17.1410 -17.0770 -17.0767 -3.4232 -3.4204 6.3543 6.3553 7.2436 7.2487 7.2772 7.2773 12.5573 12.5599 13.4103 13.4137 13.7943 13.7948 16.2368 16.2483 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 ( 1175 PWs) bands (ev): -38.6725 -38.6725 -17.6102 -17.6014 -17.1301 -17.1189 -17.0666 -17.0651 -3.5145 -3.5118 6.5141 6.5149 7.1631 7.1633 7.1826 7.1845 12.8678 12.8750 13.2418 13.2485 13.4195 13.4211 16.2607 16.2745 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 ( 1178 PWs) bands (ev): -38.6575 -38.6575 -17.6808 -17.6568 -17.2146 -17.1848 -17.1041 -17.0985 -3.2003 -3.1928 6.1808 6.1840 7.3584 7.3621 7.4365 7.4445 12.2678 12.2711 13.5564 13.5607 14.2282 14.2294 15.8977 15.9051 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 ( 1176 PWs) bands (ev): -38.6453 -38.6453 -17.7454 -17.7006 -17.2861 -17.2303 -17.1321 -17.1229 -2.9605 -2.9464 6.2466 6.2548 7.3338 7.3398 7.6194 7.6296 12.2844 12.2868 13.4812 13.4936 13.7938 13.8039 15.6356 15.6439 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 ( 1174 PWs) bands (ev): -38.6373 -38.6373 -17.7889 -17.7310 -17.3294 -17.2578 -17.1497 -17.1396 -2.8133 -2.7948 6.4678 6.4789 7.2432 7.2495 7.7261 7.7377 12.1872 12.1895 13.1811 13.1948 13.8139 13.8213 15.4725 15.4885 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 ( 1173 PWs) bands (ev): -38.6544 -38.6544 -17.7009 -17.6793 -17.2312 -17.2076 -17.0961 -17.0959 -3.1379 -3.1310 6.2124 6.2136 7.3450 7.3522 7.4451 7.4454 12.5369 12.5398 13.5172 13.5212 13.9986 14.0002 16.0962 16.1011 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 ( 1185 PWs) bands (ev): -38.6592 -38.6592 -17.6776 -17.6551 -17.2111 -17.1834 -17.0888 -17.0857 -3.2360 -3.2290 6.3003 6.3038 7.2852 7.2887 7.3310 7.3331 12.7396 12.7484 13.3329 13.3433 13.9684 13.9696 15.9296 15.9379 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 ( 1178 PWs) bands (ev): -38.6575 -38.6575 -17.6808 -17.6568 -17.2146 -17.1848 -17.1041 -17.0985 -3.2003 -3.1928 6.1808 6.1840 7.3584 7.3621 7.4365 7.4445 12.2678 12.2711 13.5564 13.5607 14.2282 14.2294 15.8977 15.9051 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 ( 1181 PWs) bands (ev): -38.6502 -38.6502 -17.7098 -17.6881 -17.2429 -17.2186 -17.1239 -17.1233 -3.0497 -3.0427 5.9677 5.9680 7.5809 7.5890 7.6476 7.6479 11.7358 11.7363 13.7758 13.7766 14.4912 14.4936 15.8396 15.8407 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 ( 1175 PWs) bands (ev): -38.6405 -38.6405 -17.7579 -17.7179 -17.2970 -17.2489 -17.1548 -17.1467 -2.8645 -2.8517 5.9668 5.9710 7.6470 7.6481 7.8763 7.8889 11.5205 11.5214 13.7108 13.7264 14.0696 14.0762 15.4213 15.4332 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 ( 1177 PWs) bands (ev): -38.6331 -38.6331 -17.7960 -17.7308 -17.3461 -17.2630 -17.1845 -17.1694 -2.7316 -2.7112 6.2188 6.2253 7.5245 7.5337 8.0241 8.0417 11.3717 11.3750 13.1578 13.1762 14.0207 14.0296 15.2383 15.2552 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 ( 1174 PWs) bands (ev): -38.6314 -38.6314 -17.8053 -17.7261 -17.3672 -17.2605 -17.1965 -17.1734 -2.7038 -2.6798 6.5220 6.5295 7.2844 7.2946 8.0088 8.0271 11.3180 11.3211 13.0654 13.0835 13.9199 13.9297 15.3241 15.3465 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 ( 1172 PWs) bands (ev): -38.6363 -38.6363 -17.7855 -17.7147 -17.3437 -17.2491 -17.1747 -17.1541 -2.7910 -2.7695 6.4945 6.5097 7.1838 7.1868 7.8469 7.8619 11.8885 11.8912 12.9144 12.9304 13.9948 13.9996 15.3406 15.3583 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 ( 1176 PWs) bands (ev): -38.6453 -38.6453 -17.7454 -17.7006 -17.2861 -17.2303 -17.1321 -17.1229 -2.9605 -2.9464 6.2466 6.2548 7.3338 7.3398 7.6194 7.6296 12.2844 12.2868 13.4812 13.4936 13.7938 13.8039 15.6356 15.6439 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 ( 1172 PWs) bands (ev): -38.6432 -38.6432 -17.7659 -17.7339 -17.2875 -17.2515 -17.1121 -17.1112 -2.9243 -2.9135 6.3033 6.3083 7.3749 7.3812 7.5431 7.5432 12.7679 12.7699 13.4496 13.4528 13.6978 13.6981 15.5989 15.5994 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 ( 1177 PWs) bands (ev): -38.6464 -38.6464 -17.7488 -17.7156 -17.2772 -17.2376 -17.1081 -17.1049 -2.9840 -2.9732 6.3170 6.3249 7.3341 7.3361 7.4789 7.4804 12.9697 12.9790 13.3465 13.3491 13.5788 13.5867 15.7037 15.7088 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 ( 1176 PWs) bands (ev): -38.6453 -38.6453 -17.7454 -17.7006 -17.2861 -17.2303 -17.1321 -17.1229 -2.9605 -2.9464 6.2466 6.2548 7.3338 7.3398 7.6194 7.6296 12.2844 12.2868 13.4812 13.4936 13.7938 13.8039 15.6356 15.6439 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 ( 1175 PWs) bands (ev): -38.6405 -38.6405 -17.7579 -17.7179 -17.2970 -17.2489 -17.1548 -17.1467 -2.8645 -2.8517 5.9668 5.9710 7.6470 7.6481 7.8763 7.8889 11.5205 11.5214 13.7108 13.7264 14.0696 14.0762 15.4213 15.4332 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 ( 1177 PWs) bands (ev): -38.6343 -38.6343 -17.7819 -17.7491 -17.3174 -17.2796 -17.1672 -17.1652 -2.7453 -2.7346 5.8067 5.8070 7.9861 7.9989 8.0609 8.0618 11.0914 11.0930 13.9086 13.9191 14.0173 14.0241 15.1397 15.1465 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 ( 1173 PWs) bands (ev): -38.6295 -38.6295 -17.8062 -17.7563 -17.3466 -17.2881 -17.1879 -17.1827 -2.6609 -2.6446 5.9029 5.9048 7.9711 7.9742 8.2475 8.2642 10.9021 10.9065 13.3506 13.3720 14.1611 14.1617 14.9114 14.9223 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 ( 1173 PWs) bands (ev): -38.6283 -38.6283 -17.8135 -17.7397 -17.3695 -17.2733 -17.2084 -17.1914 -2.6452 -2.6223 6.2004 6.2020 7.7112 7.7224 8.2331 8.2548 10.8264 10.8311 13.1090 13.1309 14.0292 14.0429 15.0540 15.0715 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 ( 1174 PWs) bands (ev): -38.6314 -38.6314 -17.8053 -17.7261 -17.3672 -17.2605 -17.1965 -17.1734 -2.7038 -2.6798 6.5220 6.5295 7.2844 7.2946 8.0088 8.0271 11.3180 11.3211 13.0654 13.0835 13.9199 13.9297 15.3241 15.3465 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 ( 1174 PWs) bands (ev): -38.6373 -38.6373 -17.7889 -17.7310 -17.3294 -17.2578 -17.1497 -17.1396 -2.8133 -2.7948 6.4678 6.4789 7.2432 7.2495 7.7261 7.7377 12.1872 12.1895 13.1811 13.1948 13.8139 13.8213 15.4725 15.4885 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 ( 1175 PWs) bands (ev): -38.6400 -38.6400 -17.7856 -17.7494 -17.3040 -17.2619 -17.1171 -17.1148 -2.8669 -2.8546 6.3939 6.4026 7.3546 7.3576 7.5519 7.5528 12.8045 12.8080 13.4618 13.4699 13.6247 13.6267 15.5632 15.5770 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 ( 1174 PWs) bands (ev): -38.6373 -38.6373 -17.7889 -17.7310 -17.3294 -17.2578 -17.1497 -17.1396 -2.8133 -2.7948 6.4678 6.4789 7.2432 7.2495 7.7261 7.7377 12.1872 12.1895 13.1811 13.1948 13.8139 13.8213 15.4725 15.4885 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 ( 1177 PWs) bands (ev): -38.6331 -38.6331 -17.7960 -17.7308 -17.3461 -17.2630 -17.1845 -17.1694 -2.7316 -2.7112 6.2188 6.2253 7.5245 7.5337 8.0241 8.0417 11.3717 11.3750 13.1578 13.1762 14.0207 14.0296 15.2383 15.2552 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 ( 1173 PWs) bands (ev): -38.6295 -38.6295 -17.8062 -17.7563 -17.3466 -17.2881 -17.1879 -17.1827 -2.6609 -2.6446 5.9029 5.9048 7.9711 7.9742 8.2475 8.2642 10.9021 10.9065 13.3506 13.3720 14.1611 14.1617 14.9114 14.9223 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 ( 1172 PWs) bands (ev): -38.6280 -38.6280 -17.8101 -17.7731 -17.3455 -17.3024 -17.1845 -17.1819 -2.6326 -2.6204 5.7793 5.7795 8.2132 8.2296 8.2574 8.2593 10.8091 10.8111 13.6352 13.6500 14.0061 14.0186 14.9247 14.9366 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 ( 1175 PWs) bands (ev): -38.6396 -38.6396 -17.7694 -17.7227 -17.3076 -17.2519 -17.1488 -17.1441 -2.8509 -2.8359 6.1245 6.1264 7.5464 7.5609 7.7762 7.7767 11.7999 11.8005 13.6303 13.6363 13.8474 13.8520 15.4412 15.4463 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 ( 1176 PWs) bands (ev): -38.6453 -38.6453 -17.7454 -17.7006 -17.2861 -17.2303 -17.1321 -17.1229 -2.9605 -2.9464 6.2466 6.2548 7.3338 7.3398 7.6194 7.6296 12.2844 12.2868 13.4812 13.4936 13.7938 13.8039 15.6356 15.6439 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 ( 1179 PWs) bands (ev): -38.6476 -38.6476 -17.7363 -17.6869 -17.2835 -17.2187 -17.1265 -17.1155 -3.0051 -2.9901 6.3842 6.3962 7.2051 7.2071 7.5155 7.5174 12.6687 12.6789 13.3081 13.3139 13.6122 13.6248 15.6796 15.6859 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 ( 1177 PWs) bands (ev): -38.6331 -38.6331 -17.7960 -17.7308 -17.3461 -17.2630 -17.1845 -17.1694 -2.7316 -2.7112 6.2188 6.2253 7.5245 7.5337 8.0241 8.0417 11.3717 11.3750 13.1578 13.1762 14.0207 14.0296 15.2383 15.2552 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 ( 1176 PWs) bands (ev): -38.6289 -38.6289 -17.8113 -17.7291 -17.3717 -17.2586 -17.2202 -17.1944 -2.6567 -2.6315 6.4200 6.4261 7.4168 7.4241 8.2365 8.2620 10.9080 10.9142 12.8933 12.9155 14.1384 14.1439 15.0551 15.0702 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 ( 1172 PWs) bands (ev): -38.6348 -38.6348 -17.7976 -17.7330 -17.3448 -17.2629 -17.1633 -17.1518 -2.7656 -2.7453 6.4412 6.4470 7.3527 7.3675 7.7865 7.7876 11.8027 11.8046 13.4955 13.5064 13.5863 13.5887 15.5930 15.6029 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 ( 1174 PWs) bands (ev): -38.6373 -38.6373 -17.7889 -17.7310 -17.3294 -17.2578 -17.1497 -17.1396 -2.8133 -2.7948 6.4678 6.4789 7.2432 7.2495 7.7261 7.7377 12.1872 12.1895 13.1811 13.1948 13.8139 13.8213 15.4725 15.4885 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 ( 1171 PWs) bands (ev): -38.6379 -38.6379 -17.7833 -17.7167 -17.3375 -17.2502 -17.1558 -17.1409 -2.8236 -2.8032 6.5971 6.6136 7.1203 7.1231 7.6893 7.6910 12.2737 12.2782 12.9591 12.9703 13.8321 13.8381 15.4306 15.4474 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 ( 1172 PWs) bands (ev): -38.6363 -38.6363 -17.7855 -17.7147 -17.3437 -17.2491 -17.1747 -17.1541 -2.7910 -2.7695 6.4945 6.5097 7.1838 7.1868 7.8469 7.8619 11.8885 11.8912 12.9144 12.9304 13.9948 13.9996 15.3406 15.3583 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 ( 1177 PWs) bands (ev): -38.6331 -38.6331 -17.7960 -17.7308 -17.3461 -17.2630 -17.1845 -17.1694 -2.7316 -2.7112 6.2188 6.2253 7.5245 7.5337 8.0241 8.0417 11.3717 11.3750 13.1578 13.1762 14.0207 14.0296 15.2383 15.2552 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 ( 1174 PWs) bands (ev): -38.6300 -38.6300 -17.8079 -17.7427 -17.3604 -17.2762 -17.1920 -17.1786 -2.6743 -2.6541 6.1032 6.1039 7.8389 7.8619 8.0649 8.0662 11.0162 11.0164 13.5452 13.5548 13.6911 13.7035 15.3050 15.3178 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 ( 1173 PWs) bands (ev): -38.6283 -38.6283 -17.8135 -17.7397 -17.3695 -17.2733 -17.2084 -17.1914 -2.6452 -2.6223 6.2004 6.2020 7.7112 7.7224 8.2331 8.2548 10.8264 10.8311 13.1090 13.1309 14.0292 14.0429 15.0540 15.0715 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 ( 1176 PWs) bands (ev): -38.6289 -38.6289 -17.8113 -17.7291 -17.3717 -17.2586 -17.2202 -17.1944 -2.6567 -2.6315 6.4200 6.4261 7.4168 7.4241 8.2365 8.2620 10.9080 10.9142 12.8933 12.9155 14.1384 14.1439 15.0551 15.0702 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 ( 1174 PWs) bands (ev): -38.6314 -38.6314 -17.8053 -17.7261 -17.3672 -17.2605 -17.1965 -17.1734 -2.7038 -2.6798 6.5220 6.5295 7.2844 7.2946 8.0088 8.0271 11.3180 11.3211 13.0654 13.0835 13.9199 13.9297 15.3241 15.3465 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 ( 1182 PWs) bands (ev): -38.6314 -38.6314 -17.8053 -17.7239 -17.3738 -17.2622 -17.1937 -17.1703 -2.7040 -2.6799 6.4902 6.4941 7.4000 7.4214 7.9173 7.9190 11.3018 11.3050 13.2296 13.2421 13.8027 13.8061 15.3465 15.3730 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 ( 1174 PWs) bands (ev): -38.6314 -38.6314 -17.8053 -17.7261 -17.3672 -17.2605 -17.1965 -17.1734 -2.7038 -2.6798 6.5220 6.5295 7.2844 7.2946 8.0088 8.0271 11.3180 11.3211 13.0654 13.0835 13.9199 13.9297 15.3241 15.3465 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 the Fermi energy is 9.9184 ev ! total energy = -118.58527224 Ry Harris-Foulkes estimate = -118.58527222 Ry estimated scf accuracy < 1.8E-09 Ry The total energy is the sum of the following terms: one-electron contribution = -37.63974456 Ry hartree contribution = 25.23791594 Ry xc contribution = -23.35158911 Ry ewald contribution = -82.83185450 Ry smearing contrib. (-TS) = 0.00000000 Ry convergence has been achieved in 11 iterations Writing output data file ScN.save init_run : 3.88s CPU 16.13s WALL ( 1 calls) electrons : 46.90s CPU 49.26s WALL ( 1 calls) Called by init_run: wfcinit : 1.43s CPU 2.14s WALL ( 1 calls) potinit : 0.19s CPU 1.35s WALL ( 1 calls) Called by electrons: c_bands : 40.18s CPU 40.60s WALL ( 11 calls) sum_band : 5.59s CPU 6.00s WALL ( 11 calls) v_of_rho : 0.15s CPU 0.90s WALL ( 12 calls) v_h : 0.07s CPU 0.09s WALL ( 12 calls) v_xc : 0.08s CPU 0.52s WALL ( 12 calls) newd : 0.79s CPU 1.08s WALL ( 12 calls) mix_rho : 0.28s CPU 1.12s WALL ( 11 calls) Called by c_bands: init_us_2 : 0.02s CPU 0.11s WALL ( 1955 calls) cegterg : 38.90s CPU 38.89s WALL ( 935 calls) Called by sum_band: sum_band:bec : 0.26s CPU 0.53s WALL ( 935 calls) addusdens : 0.27s CPU 0.27s WALL ( 11 calls) Called by *egterg: h_psi : 22.11s CPU 23.62s WALL ( 4007 calls) s_psi : 1.13s CPU 1.49s WALL ( 4007 calls) g_psi : 0.02s CPU 0.03s WALL ( 2987 calls) cdiaghg : 9.27s CPU 8.88s WALL ( 3922 calls) cegterg:over : 2.66s CPU 2.09s WALL ( 2987 calls) cegterg:upda : 0.07s CPU 0.22s WALL ( 2987 calls) cegterg:last : 0.01s CPU 0.10s WALL ( 935 calls) Called by h_psi: h_psi:vloc : 19.01s CPU 20.34s WALL ( 4007 calls) h_psi:vnl : 3.09s CPU 3.25s WALL ( 4007 calls) add_vuspsi : 0.32s CPU 0.97s WALL ( 4007 calls) General routines calbec : 3.68s CPU 2.85s WALL ( 4942 calls) fft : 0.35s CPU 1.69s WALL ( 356 calls) ffts : 0.02s CPU 0.02s WALL ( 92 calls) fftw : 21.80s CPU 23.01s WALL ( 278880 calls) interpolate : 0.10s CPU 0.11s WALL ( 92 calls) Parallel routines fft_scatter : 15.88s CPU 15.95s WALL ( 279328 calls) PWSCF : 0m58.91s CPU 1m33.86s WALL This run was terminated on: 18:40: 5 27Aug2015 =------------------------------------------------------------------------------= JOB DONE. =------------------------------------------------------------------------------=