Program PWSCF v.5.3.0 (svn rev. 11974) starts on 5Jan2017 at 17: 0:24 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 36 processors R & G space division: proc/nbgrp/npool/nimage = 36 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 Cu.rel-pbe-dn-rrkjus_psl.1.0.0.UPF: wavefunction(s) 3D renormalized Subspace diagonalization in iterative solution of the eigenvalue problem: one sub-group per k-point group (pool) will be used scalapack distributed-memory algorithm (size of sub-group: 4* 4 procs) Parallelization info -------------------- sticks: dense smooth PW G-vecs: dense smooth PW Min 19 15 4 343 234 39 Max 20 16 5 346 247 43 Sum 703 559 169 12387 8609 1471 bravais-lattice index = 14 lattice parameter (alat) = 6.5863 a.u. unit-cell volume = 202.0287 (a.u.)^3 number of atoms/cell = 2 number of atomic types = 2 number of electrons = 18.00 number of Kohn-Sham states= 26 kinetic-energy cutoff = 46.0000 Ry charge density cutoff = 237.0000 Ry convergence threshold = 1.0E-08 mixing beta = 0.7000 number of iterations used = 8 plain mixing Exchange-correlation = PBE ( 1 4 3 4 0 0) Non magnetic calculation with spin-orbit celldm(1)= 6.586317 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 Cl read from file: /users/gautes/Pseudo/Cl.rel-pbe-n-rrkjus_psl.1.0.0.UPF MD5 check sum: 689bc0dc0caaad1d61892f37b0005eca Pseudo is Ultrasoft + core correction, Zval = 7.0 Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9656 Using radial grid of 1157 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 Cu read from file: /users/gautes/Pseudo/Cu.rel-pbe-dn-rrkjus_psl.1.0.0.UPF MD5 check sum: bfb9b73be46f5385f72b338ff57911ad 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 1199 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 atomic species valence mass pseudopotential Cl 7.00 35.45300 Cl( 1.00) Cu 11.00 63.54600 Cu( 1.00) 12 Sym. Ops., with 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 = 2 180 deg rotation - cart. axis [1,0,0] cryst. s( 2) = ( 1 0 0 ) ( 1 -1 0 ) ( 1 0 -1 ) cart. s( 2) = ( 1.0000000 -0.0000000 -0.0000000 ) ( 0.0000000 -1.0000000 -0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) isym = 3 120 deg rotation - cryst. axis [0,0,1] cryst. s( 3) = ( -1 1 0 ) ( -1 0 0 ) ( -1 0 1 ) cart. s( 3) = ( -0.5000000 -0.8660254 0.0000000 ) ( 0.8660254 -0.5000000 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) isym = 4 120 deg rotation - cryst. axis [0,0,-1] cryst. s( 4) = ( 0 -1 0 ) ( 1 -1 0 ) ( 0 -1 1 ) cart. s( 4) = ( -0.5000000 0.8660254 -0.0000000 ) ( -0.8660254 -0.5000000 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) isym = 5 180 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 = 6 180 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 ) isym = 7 inversion cryst. s( 7) = ( -1 0 0 ) ( 0 -1 0 ) ( 0 0 -1 ) cart. s( 7) = ( -1.0000000 0.0000000 0.0000000 ) ( 0.0000000 -1.0000000 -0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) isym = 8 inv. 180 deg rotation - cart. axis [1,0,0] cryst. s( 8) = ( -1 0 0 ) ( -1 1 0 ) ( -1 0 1 ) cart. s( 8) = ( -1.0000000 0.0000000 0.0000000 ) ( 0.0000000 1.0000000 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) isym = 9 inv. 120 deg rotation - cryst. axis [0,0,1] cryst. s( 9) = ( 1 -1 0 ) ( 1 0 0 ) ( 1 0 -1 ) cart. s( 9) = ( 0.5000000 0.8660254 -0.0000000 ) ( -0.8660254 0.5000000 -0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) isym = 10 inv. 120 deg rotation - cryst. axis [0,0,-1] cryst. s(10) = ( 0 1 0 ) ( -1 1 0 ) ( 0 1 -1 ) cart. s(10) = ( 0.5000000 -0.8660254 0.0000000 ) ( 0.8660254 0.5000000 -0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) isym = 11 inv. 180 deg rotation - cryst. axis [0,1,0] cryst. s(11) = ( 0 1 0 ) ( 1 0 0 ) ( 0 0 1 ) cart. s(11) = ( 0.5000000 0.8660254 -0.0000000 ) ( 0.8660254 -0.5000000 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) isym = 12 inv. 180 deg rotation - cryst. axis [1,1,0] cryst. s(12) = ( 1 -1 0 ) ( 0 -1 0 ) ( 0 -1 1 ) cart. s(12) = ( 0.5000000 -0.8660254 0.0000000 ) ( -0.8660254 -0.5000000 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) double point group D_3d (-3m) there are 12 classes and 6 irreducible representations the character table: E -E 2C3 -2C3 3C2' -3C2' i -i 2S6 -2S6 3s_v -3s_v G_4+ 2.00 -2.00 1.00 -1.00 0.00 0.00 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 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 1.00 -1.00 -1.00 1.00 0.00 0.00 G_4- 2.00 -2.00 1.00 -1.00 0.00 0.00 -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 -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 -1.00 1.00 1.00 -1.00 0.00 0.00 imaginary part E -E 2C3 -2C3 3C2' -3C2' i -i 2S6 -2S6 3s_v -3s_v G_4+ 0.00 0.00 0.00 0.00 0.00 0.00 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 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 0.00 0.00 0.00 0.00 -1.00 1.00 G_4- 0.00 0.00 0.00 0.00 0.00 0.00 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 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 0.00 0.00 0.00 0.00 1.00 -1.00 the symmetry operations in each class and the name of the first element: E 1 identity -E -1 identity E 2C3 3 4 120 deg rotation - cryst. axis [0,0,1] -2C3 -3 -4 120 deg rotation - cryst. axis [0,0,1] E 3C2' 2 5 -6 180 deg rotation - cart. axis [1,0,0] 3C2' 6 -5 -2 180 deg rotation - cryst. axis [1,1,0] i 7 inversion -i -7 inversion E 2S6 9 10 inv. 120 deg rotation - cryst. axis [0,0,1] -2S6 -9 -10 inv. 120 deg rotation - cryst. axis [0,0,1] E 3s_v 8 11 -12 inv. 180 deg rotation - cart. axis [1,0,0] 3s_v 12 -11 -8 inv. 180 deg rotation - cryst. axis [1,1,0] 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: 12387 G-vectors FFT dimensions: ( 36, 36, 36) Smooth grid: 8609 G-vectors FFT dimensions: ( 30, 30, 30) Largest allocated arrays est. size (Mb) dimensions Kohn-Sham Wavefunctions 0.02 Mb ( 60, 26) NL pseudopotentials 0.03 Mb ( 30, 68) Each V/rho on FFT grid 0.02 Mb ( 1296) Each G-vector array 0.00 Mb ( 344) G-vector shells 0.00 Mb ( 134) Largest temporary arrays est. size (Mb) dimensions Auxiliary wavefunctions 0.10 Mb ( 60, 104) Each subspace H/S matrix 0.01 Mb ( 26, 26) Each matrix 0.05 Mb ( 68, 2, 26) Arrays for rho mixing 0.16 Mb ( 1296, 8) Check: negative/imaginary core charge= -0.000004 0.000000 Initial potential from superposition of free atoms starting charge 17.99976, renormalised to 18.00000 Starting wfc are 26 randomized atomic wfcs total cpu time spent up to now is 3.1 secs per-process dynamical memory: 19.6 Mb Self-consistent Calculation iteration # 1 ecut= 46.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.00E-02, avg # of iterations = 3.9 Threshold (ethr) on eigenvalues was too large: Diagonalizing with lowered threshold Davidson diagonalization with overlap ethr = 2.11E-04, avg # of iterations = 2.2 total cpu time spent up to now is 8.0 secs total energy = -157.34165094 Ry Harris-Foulkes estimate = -157.36821226 Ry estimated scf accuracy < 0.03696871 Ry iteration # 2 ecut= 46.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.05E-04, avg # of iterations = 2.4 total cpu time spent up to now is 10.3 secs total energy = -157.33081721 Ry Harris-Foulkes estimate = -157.38734567 Ry estimated scf accuracy < 0.14969656 Ry iteration # 3 ecut= 46.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.05E-04, avg # of iterations = 2.2 total cpu time spent up to now is 12.5 secs total energy = -157.36032286 Ry Harris-Foulkes estimate = -157.36118241 Ry estimated scf accuracy < 0.00264499 Ry iteration # 4 ecut= 46.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.47E-05, avg # of iterations = 1.9 total cpu time spent up to now is 14.6 secs total energy = -157.36065988 Ry Harris-Foulkes estimate = -157.36069176 Ry estimated scf accuracy < 0.00013408 Ry iteration # 5 ecut= 46.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 7.45E-07, avg # of iterations = 2.4 total cpu time spent up to now is 16.9 secs total energy = -157.36068598 Ry Harris-Foulkes estimate = -157.36068794 Ry estimated scf accuracy < 0.00000502 Ry iteration # 6 ecut= 46.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.79E-08, avg # of iterations = 2.1 total cpu time spent up to now is 19.0 secs total energy = -157.36068694 Ry Harris-Foulkes estimate = -157.36068694 Ry estimated scf accuracy < 0.00000002 Ry iteration # 7 ecut= 46.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.33E-10, avg # of iterations = 3.4 total cpu time spent up to now is 21.8 secs End of self-consistent calculation k = 0.0000 0.0000 0.0000 ( 1067 PWs) bands (ev): -8.0396 -8.0396 6.0307 6.0307 6.1787 6.1787 6.1787 6.1787 7.8103 7.8103 7.8103 7.8103 8.0472 8.0472 8.0724 8.0724 8.0724 8.0724 10.6745 10.6745 19.2127 19.2127 19.2127 19.2127 19.2509 19.2509 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 ( 1052 PWs) bands (ev): -7.9354 -7.9354 5.3074 5.3074 5.8104 5.8104 5.8798 5.8798 7.9163 7.9163 7.9601 7.9601 8.1410 8.1410 8.3266 8.3266 8.3777 8.3777 11.4093 11.4093 18.3040 18.3040 19.1460 19.1460 19.1547 19.1547 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 ( 1065 PWs) bands (ev): -7.6533 -7.6533 3.8585 3.8585 5.3134 5.3134 5.3667 5.3667 8.0733 8.0733 8.1272 8.1272 8.2968 8.2968 8.9527 8.9527 9.0034 9.0034 12.6793 12.6793 17.1312 17.1312 18.0623 18.0623 18.1376 18.1376 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 ( 1059 PWs) bands (ev): -7.2923 -7.2923 2.5660 2.5660 4.9053 4.9053 4.9503 4.9503 8.2497 8.2497 8.2958 8.2958 8.4786 8.4786 9.5586 9.5586 9.6001 9.6001 13.1943 13.1943 16.7749 16.7749 16.8646 16.8646 16.9604 16.9604 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 ( 1068 PWs) bands (ev): -7.0260 -7.0260 1.8028 1.8028 4.6844 4.6844 4.7261 4.7261 8.3760 8.3760 8.4077 8.4077 8.6237 8.6237 9.9392 9.9392 9.9740 9.9740 12.9849 12.9849 16.0180 16.0180 16.1032 16.1032 17.4146 17.4146 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 ( 1052 PWs) bands (ev): -7.9354 -7.9354 5.3074 5.3074 5.8104 5.8104 5.8798 5.8798 7.9163 7.9163 7.9601 7.9601 8.1410 8.1410 8.3266 8.3266 8.3777 8.3777 11.4093 11.4093 18.3040 18.3040 19.1460 19.1460 19.1547 19.1547 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 ( 1046 PWs) bands (ev): -7.9020 -7.9020 5.0841 5.0841 5.8051 5.8051 5.8978 5.8978 7.8072 7.8072 8.0633 8.0633 8.0933 8.0933 8.2601 8.2601 8.4674 8.4674 11.7145 11.7145 18.3584 18.3584 19.0473 19.0475 19.1406 19.1413 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 ( 1048 PWs) bands (ev): -7.6823 -7.6823 4.1068 4.1068 5.3699 5.3699 5.4873 5.4873 7.8823 7.8823 8.1428 8.1428 8.3213 8.3213 8.5289 8.5289 8.9186 8.9186 12.8359 12.8359 17.1342 17.1342 17.6172 17.6172 18.8074 18.8074 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 ( 1063 PWs) bands (ev): -7.3498 -7.3498 2.9608 2.9608 4.8657 4.8657 5.0505 5.0505 8.0520 8.0520 8.3064 8.3064 8.4814 8.4814 9.0018 9.0018 9.4803 9.4803 13.6548 13.6548 15.7537 15.7537 17.2732 17.2732 17.8437 17.8437 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 ( 1068 PWs) bands (ev): -7.0487 -7.0487 2.1048 2.1048 4.5484 4.5484 4.7580 4.7580 8.2488 8.2488 8.4109 8.4109 8.5991 8.5991 9.5083 9.5083 9.7369 9.7369 13.6664 13.6664 15.0915 15.0915 16.8700 16.8700 17.7690 17.7690 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 ( 1066 PWs) bands (ev): -6.9550 -6.9550 1.8629 1.8629 4.4636 4.4636 4.6666 4.6666 8.3679 8.3679 8.4054 8.4054 8.6220 8.6220 9.5902 9.5902 9.8953 9.8953 13.5723 13.5723 15.1602 15.1602 16.3440 16.3440 17.9934 17.9934 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 ( 1063 PWs) bands (ev): -7.1338 -7.1338 2.3297 2.3297 4.6224 4.6224 4.7843 4.7843 8.2632 8.2632 8.3520 8.3520 8.5612 8.5612 9.2019 9.2019 9.9434 9.9434 13.7476 13.7476 15.7182 15.7182 16.5078 16.5078 17.4692 17.4692 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 ( 1060 PWs) bands (ev): -7.4653 -7.4653 3.3199 3.3199 5.0104 5.0104 5.0892 5.0892 8.1038 8.1038 8.2228 8.2228 8.4334 8.4334 8.7228 8.7228 9.5765 9.5765 13.4772 13.4772 16.6112 16.6112 17.2614 17.2614 17.4205 17.4205 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 ( 1051 PWs) bands (ev): -7.7728 -7.7728 4.4682 4.4682 5.4741 5.4741 5.5670 5.5670 7.9728 7.9728 8.0872 8.0872 8.2784 8.2784 8.3468 8.3468 8.9477 8.9477 12.3426 12.3426 17.6722 17.6722 18.1249 18.1249 18.8827 18.8827 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 ( 1065 PWs) bands (ev): -7.6533 -7.6533 3.8585 3.8585 5.3134 5.3134 5.3667 5.3667 8.0733 8.0733 8.1272 8.1272 8.2968 8.2968 8.9527 8.9527 9.0034 9.0034 12.6793 12.6793 17.1312 17.1312 18.0623 18.0623 18.1376 18.1376 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 ( 1048 PWs) bands (ev): -7.6823 -7.6823 4.1068 4.1068 5.3699 5.3699 5.4873 5.4873 7.8823 7.8823 8.1428 8.1428 8.3213 8.3213 8.5289 8.5289 8.9186 8.9186 12.8359 12.8359 17.1342 17.1342 17.6172 17.6172 18.8074 18.8074 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.2566 0.1814 ( 1062 PWs) bands (ev): -7.5429 -7.5429 3.7386 3.7386 5.3199 5.3199 5.4113 5.4113 7.6836 7.6836 8.1019 8.1019 8.4037 8.4037 8.5665 8.5665 8.8099 8.8099 13.2801 13.2801 16.5207 16.5207 17.2006 17.2006 19.3305 19.3305 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 ( 1058 PWs) bands (ev): -7.2830 -7.2830 3.1192 3.1192 4.8876 4.8876 5.0846 5.0846 7.7438 7.7438 8.2535 8.2535 8.5050 8.5050 8.6742 8.6742 9.1108 9.1108 13.1126 13.1126 16.2710 16.2710 16.9337 16.9337 19.2187 19.2187 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 ( 1072 PWs) bands (ev): -7.0098 -7.0098 2.5636 2.5636 4.2968 4.2968 4.8004 4.8004 7.9633 7.9633 8.4238 8.4238 8.5957 8.5957 8.9264 8.9264 9.3017 9.3017 13.0109 13.0109 15.7224 15.7224 17.5451 17.5451 18.4223 18.4223 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 ( 1069 PWs) bands (ev): -6.8660 -6.8660 2.2941 2.2941 3.9394 3.9394 4.6494 4.6494 8.2137 8.2137 8.4150 8.4150 8.6042 8.6042 9.1310 9.1310 9.4044 9.4044 13.3847 13.3847 15.4305 15.4305 17.5959 17.5959 18.0275 18.0275 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 ( 1067 PWs) bands (ev): -6.9410 -6.9410 2.4164 2.4164 3.9579 3.9579 4.6625 4.6625 8.3097 8.3097 8.3756 8.3756 8.5818 8.5818 8.8433 8.8433 9.8222 9.8222 14.0935 14.0935 15.3773 15.3773 17.0559 17.0559 17.4568 17.4568 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 ( 1065 PWs) bands (ev): -7.1865 -7.1865 2.8099 2.8099 4.3953 4.3953 4.8243 4.8243 8.1947 8.1947 8.3507 8.3507 8.5813 8.5813 8.6118 8.6118 9.9211 9.9211 14.5604 14.5604 15.4490 15.4490 16.8816 16.8816 16.9877 16.9877 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 ( 1060 PWs) bands (ev): -7.4653 -7.4653 3.3199 3.3199 5.0104 5.0104 5.0892 5.0892 8.1038 8.1038 8.2228 8.2228 8.4334 8.4334 8.7228 8.7228 9.5765 9.5765 13.4772 13.4772 16.6112 16.6112 17.2614 17.2614 17.4205 17.4205 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 ( 1059 PWs) bands (ev): -7.2923 -7.2923 2.5660 2.5660 4.9053 4.9053 4.9503 4.9503 8.2497 8.2497 8.2958 8.2958 8.4786 8.4786 9.5586 9.5586 9.6001 9.6001 13.1943 13.1943 16.7749 16.7749 16.8646 16.8646 16.9604 16.9604 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 ( 1063 PWs) bands (ev): -7.3498 -7.3498 2.9608 2.9608 4.8657 4.8657 5.0505 5.0505 8.0520 8.0520 8.3064 8.3064 8.4814 8.4814 9.0018 9.0018 9.4803 9.4803 13.6548 13.6548 15.7537 15.7537 17.2732 17.2732 17.8437 17.8437 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 ( 1058 PWs) bands (ev): -7.2830 -7.2830 3.1192 3.1192 4.8876 4.8876 5.0846 5.0846 7.7438 7.7438 8.2535 8.2535 8.5050 8.5050 8.6742 8.6742 9.1108 9.1108 13.1126 13.1126 16.2710 16.2710 16.9337 16.9337 19.2187 19.2187 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 ( 1058 PWs) bands (ev): -7.1173 -7.1173 2.9006 2.9006 4.9382 4.9382 5.0286 5.0286 7.5067 7.5067 8.1691 8.1691 8.5047 8.5047 8.6718 8.6718 8.9654 8.9654 11.9569 11.9569 16.4220 16.4220 17.8386 17.8386 20.3502 20.3509 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 ( 1058 PWs) bands (ev): -6.9236 -6.9236 2.7006 2.7006 4.4952 4.4952 4.8191 4.8191 7.6114 7.6114 8.3335 8.3335 8.5086 8.5086 8.6730 8.6730 8.9949 8.9949 11.5645 11.5645 16.2469 16.2469 18.3865 18.3865 20.3416 20.3416 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 ( 1069 PWs) bands (ev): -6.7966 -6.7966 2.7726 2.7726 3.6698 3.6698 4.6713 4.6713 7.9018 7.9018 8.4369 8.4369 8.6068 8.6068 8.8252 8.8252 8.8847 8.8847 12.1184 12.1184 16.2796 16.2796 18.3957 18.3957 19.3744 19.3744 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.3849-0.5443 ( 1073 PWs) bands (ev): -6.8043 -6.8043 2.8322 2.8322 3.2973 3.2973 4.6165 4.6165 8.2039 8.2039 8.3810 8.3810 8.6222 8.6222 8.7287 8.7287 9.3570 9.3570 13.0680 13.0680 16.2586 16.2586 17.7853 17.7853 18.1662 18.1662 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.3849-0.4082 ( 1067 PWs) bands (ev): -6.9410 -6.9410 2.4164 2.4164 3.9579 3.9579 4.6625 4.6625 8.3097 8.3097 8.3756 8.3756 8.5818 8.5818 8.8433 8.8433 9.8222 9.8222 14.0935 14.0935 15.3773 15.3773 17.0559 17.0559 17.4568 17.4568 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 ( 1063 PWs) bands (ev): -7.1338 -7.1338 2.3297 2.3297 4.6224 4.6224 4.7843 4.7843 8.2632 8.2632 8.3520 8.3520 8.5612 8.5612 9.2019 9.2019 9.9434 9.9434 13.7476 13.7476 15.7182 15.7182 16.5078 16.5078 17.4692 17.4692 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 ( 1068 PWs) bands (ev): -7.0260 -7.0260 1.8028 1.8028 4.6844 4.6844 4.7261 4.7261 8.3760 8.3760 8.4077 8.4077 8.6237 8.6237 9.9392 9.9392 9.9740 9.9740 12.9849 12.9849 16.0180 16.0180 16.1032 16.1032 17.4146 17.4146 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 ( 1068 PWs) bands (ev): -7.0487 -7.0487 2.1048 2.1048 4.5484 4.5484 4.7580 4.7580 8.2488 8.2488 8.4109 8.4109 8.5991 8.5991 9.5083 9.5083 9.7369 9.7369 13.6664 13.6664 15.0915 15.0915 16.8700 16.8700 17.7690 17.7690 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 ( 1072 PWs) bands (ev): -7.0098 -7.0098 2.5636 2.5636 4.2968 4.2968 4.8004 4.8004 7.9633 7.9633 8.4238 8.4238 8.5957 8.5957 8.9264 8.9264 9.3017 9.3017 13.0109 13.0109 15.7224 15.7224 17.5451 17.5451 18.4223 18.4223 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 ( 1058 PWs) bands (ev): -6.9236 -6.9236 2.7006 2.7006 4.4952 4.4952 4.8191 4.8191 7.6114 7.6114 8.3335 8.3335 8.5086 8.5086 8.6730 8.6730 8.9949 8.9949 11.5645 11.5645 16.2469 16.2469 18.3865 18.3865 20.3416 20.3416 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 ( 1066 PWs) bands (ev): -6.8314 -6.8314 2.5949 2.5949 4.7409 4.7409 4.8312 4.8312 7.3863 7.3863 8.2153 8.2153 8.4683 8.4683 8.6542 8.6542 8.8589 8.8589 10.7554 10.7554 16.0494 16.0494 19.6078 19.6078 21.8923 21.8924 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 ( 1063 PWs) bands (ev): -6.7810 -6.7810 2.6521 2.6521 4.3175 4.3175 4.7293 4.7293 7.5573 7.5573 8.3735 8.3735 8.4516 8.4516 8.6519 8.6519 8.8099 8.8099 11.0485 11.0485 16.1078 16.1078 19.4877 19.4877 21.2154 21.2154 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 ( 1069 PWs) bands (ev): -6.7966 -6.7966 2.7726 2.7726 3.6698 3.6698 4.6713 4.6713 7.9018 7.9018 8.4369 8.4369 8.6068 8.6068 8.8252 8.8252 8.8847 8.8847 12.1184 12.1184 16.2796 16.2796 18.3957 18.3957 19.3744 19.3744 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 ( 1069 PWs) bands (ev): -6.8660 -6.8660 2.2941 2.2941 3.9394 3.9394 4.6494 4.6494 8.2137 8.2137 8.4150 8.4150 8.6042 8.6042 9.1310 9.1310 9.4044 9.4044 13.3847 13.3847 15.4305 15.4305 17.5959 17.5959 18.0275 18.0275 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 ( 1066 PWs) bands (ev): -6.9550 -6.9550 1.8629 1.8629 4.4636 4.4636 4.6666 4.6666 8.3679 8.3679 8.4054 8.4054 8.6220 8.6220 9.5902 9.5902 9.8953 9.8953 13.5723 13.5723 15.1602 15.1602 16.3440 16.3440 17.9934 17.9934 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 ( 1048 PWs) bands (ev): -7.6823 -7.6823 4.1068 4.1068 5.3699 5.3699 5.4873 5.4873 7.8823 7.8823 8.1428 8.1428 8.3213 8.3213 8.5289 8.5289 8.9186 8.9186 12.8359 12.8359 17.1342 17.1342 17.6172 17.6172 18.8074 18.8074 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 ( 1051 PWs) bands (ev): -7.7728 -7.7728 4.4682 4.4682 5.4741 5.4741 5.5670 5.5670 7.9728 7.9728 8.0872 8.0872 8.2784 8.2784 8.3468 8.3468 8.9477 8.9477 12.3426 12.3426 17.6722 17.6722 18.1249 18.1249 18.8827 18.8827 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 ( 1058 PWs) bands (ev): -7.4401 -7.4401 3.4075 3.4075 5.0087 5.0087 5.1055 5.1055 7.9355 7.9355 8.2363 8.2363 8.4606 8.4606 8.5719 8.5719 9.3402 9.3402 13.6824 13.6824 16.0474 16.0474 16.9859 16.9859 18.5612 18.5612 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 ( 1065 PWs) bands (ev): -7.1371 -7.1371 2.6905 2.6905 4.4740 4.4740 4.7910 4.7910 8.0907 8.0907 8.3702 8.3702 8.5645 8.5645 8.7891 8.7891 9.6655 9.6655 14.0886 14.0886 15.1917 15.1917 17.0614 17.0614 17.8801 17.8801 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 ( 1065 PWs) bands (ev): -6.9196 -6.9196 2.2134 2.2134 4.1635 4.1635 4.6174 4.6174 8.2639 8.2639 8.4044 8.4044 8.5995 8.5995 9.1441 9.1441 9.5954 9.5954 14.2348 14.2348 14.6076 14.6076 17.2422 17.2422 17.9032 17.9032 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 ( 1063 PWs) bands (ev): -7.3498 -7.3498 2.9608 2.9608 4.8657 4.8657 5.0505 5.0505 8.0520 8.0520 8.3064 8.3064 8.4814 8.4814 9.0018 9.0018 9.4803 9.4803 13.6548 13.6548 15.7537 15.7537 17.2732 17.2732 17.8437 17.8437 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 ( 1060 PWs) bands (ev): -7.4653 -7.4653 3.3199 3.3199 5.0104 5.0104 5.0892 5.0892 8.1038 8.1038 8.2228 8.2228 8.4334 8.4334 8.7228 8.7228 9.5765 9.5765 13.4772 13.4772 16.6112 16.6112 17.2614 17.2614 17.4205 17.4205 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 ( 1058 PWs) bands (ev): -7.4401 -7.4401 3.4075 3.4075 5.0087 5.0087 5.1055 5.1055 7.9355 7.9355 8.2363 8.2363 8.4606 8.4606 8.5719 8.5719 9.3402 9.3402 13.6824 13.6824 16.0474 16.0474 16.9859 16.9859 18.5612 18.5612 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 ( 1058 PWs) bands (ev): -7.2830 -7.2830 3.1192 3.1192 4.8876 4.8876 5.0846 5.0846 7.7438 7.7438 8.2535 8.2535 8.5050 8.5050 8.6742 8.6742 9.1108 9.1108 13.1126 13.1126 16.2710 16.2710 16.9337 16.9337 19.2187 19.2187 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 ( 1056 PWs) bands (ev): -7.0553 -7.0553 2.8046 2.8046 4.5788 4.5788 4.7247 4.7247 7.8198 7.8198 8.3330 8.3330 8.5343 8.5343 8.6719 8.6719 9.2293 9.2293 12.6123 12.6123 16.5212 16.5212 16.8752 16.8752 19.5444 19.5444 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 ( 1062 PWs) bands (ev): -6.8609 -6.8609 2.6677 2.6677 3.9644 3.9644 4.5033 4.5033 8.0340 8.0340 8.4241 8.4241 8.5864 8.5864 8.7520 8.7520 9.1371 9.1371 12.8869 12.8869 16.1815 16.1815 17.2868 17.2868 18.9131 18.9131 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 ( 1075 PWs) bands (ev): -6.8043 -6.8043 2.6863 2.6863 3.5917 3.5917 4.4549 4.4549 8.2486 8.2486 8.3543 8.3543 8.5943 8.5943 8.8369 8.8369 9.1695 9.1695 13.5290 13.5290 15.7901 15.7901 17.6998 17.6998 18.0249 18.0249 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 ( 1072 PWs) bands (ev): -6.9184 -6.9184 2.6366 2.6366 3.8786 3.8786 4.5588 4.5588 8.2273 8.2273 8.3919 8.3919 8.5937 8.5937 8.6733 8.6733 9.5525 9.5525 14.0649 14.0649 15.3953 15.3953 16.9949 16.9949 18.0697 18.0697 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 ( 1065 PWs) bands (ev): -7.1371 -7.1371 2.6905 2.6905 4.4740 4.4740 4.7910 4.7910 8.0907 8.0907 8.3702 8.3702 8.5645 8.5645 8.7891 8.7891 9.6655 9.6655 14.0886 14.0886 15.1917 15.1917 17.0614 17.0614 17.8801 17.8801 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 ( 1068 PWs) bands (ev): -7.0487 -7.0487 2.1048 2.1048 4.5484 4.5484 4.7580 4.7580 8.2488 8.2488 8.4109 8.4109 8.5991 8.5991 9.5083 9.5083 9.7369 9.7369 13.6664 13.6664 15.0915 15.0915 16.8700 16.8700 17.7690 17.7690 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 ( 1063 PWs) bands (ev): -7.1338 -7.1338 2.3297 2.3297 4.6224 4.6224 4.7843 4.7843 8.2632 8.2632 8.3520 8.3520 8.5612 8.5612 9.2019 9.2019 9.9434 9.9434 13.7476 13.7476 15.7182 15.7182 16.5078 16.5078 17.4692 17.4692 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 ( 1065 PWs) bands (ev): -7.1371 -7.1371 2.6905 2.6905 4.4740 4.4740 4.7910 4.7910 8.0907 8.0907 8.3702 8.3702 8.5645 8.5645 8.7891 8.7891 9.6655 9.6655 14.0886 14.0886 15.1917 15.1917 17.0614 17.0614 17.8801 17.8801 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 ( 1056 PWs) bands (ev): -7.0553 -7.0553 2.8046 2.8046 4.5788 4.5788 4.7247 4.7247 7.8198 7.8198 8.3330 8.3330 8.5343 8.5343 8.6719 8.6719 9.2293 9.2293 12.6123 12.6123 16.5212 16.5212 16.8752 16.8752 19.5444 19.5444 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 ( 1058 PWs) bands (ev): -6.9236 -6.9236 2.7006 2.7006 4.4952 4.4952 4.8191 4.8191 7.6114 7.6114 8.3335 8.3335 8.5086 8.5086 8.6730 8.6730 8.9949 8.9949 11.5645 11.5645 16.2469 16.2469 18.3865 18.3865 20.3416 20.3416 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 ( 1066 PWs) bands (ev): -6.8046 -6.8046 2.7206 2.7206 4.3344 4.3344 4.4129 4.4129 7.7400 7.7400 8.3964 8.3964 8.4766 8.4766 8.6535 8.6535 8.8787 8.8787 11.6160 11.6160 16.2713 16.2713 18.6381 18.6381 20.1283 20.1283 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 ( 1070 PWs) bands (ev): -6.7575 -6.7575 2.9822 2.9822 3.5527 3.5527 4.3594 4.3594 8.0086 8.0086 8.4159 8.4159 8.5837 8.5837 8.7299 8.7299 8.7818 8.7818 12.4961 12.4961 16.4892 16.4892 18.3411 18.3411 18.5550 18.5550 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 ( 1075 PWs) bands (ev): -6.8043 -6.8043 2.6863 2.6863 3.5917 3.5917 4.4549 4.4549 8.2486 8.2486 8.3543 8.3543 8.5943 8.5943 8.8369 8.8369 9.1695 9.1695 13.5290 13.5290 15.7901 15.7901 17.6998 17.6998 18.0249 18.0249 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 ( 1065 PWs) bands (ev): -6.9196 -6.9196 2.2134 2.2134 4.1635 4.1635 4.6174 4.6174 8.2639 8.2639 8.4044 8.4044 8.5995 8.5995 9.1441 9.1441 9.5954 9.5954 14.2348 14.2348 14.6076 14.6076 17.2422 17.2422 17.9032 17.9032 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 ( 1066 PWs) bands (ev): -6.9550 -6.9550 1.8629 1.8629 4.4636 4.4636 4.6666 4.6666 8.3679 8.3679 8.4054 8.4054 8.6220 8.6220 9.5902 9.5902 9.8953 9.8953 13.5723 13.5723 15.1602 15.1602 16.3440 16.3440 17.9934 17.9934 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 ( 1065 PWs) bands (ev): -6.9196 -6.9196 2.2134 2.2134 4.1635 4.1635 4.6174 4.6174 8.2639 8.2639 8.4044 8.4044 8.5995 8.5995 9.1441 9.1441 9.5954 9.5954 14.2348 14.2348 14.6076 14.6076 17.2422 17.2422 17.9032 17.9032 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 ( 1062 PWs) bands (ev): -6.8609 -6.8609 2.6677 2.6677 3.9644 3.9644 4.5033 4.5033 8.0340 8.0340 8.4241 8.4241 8.5864 8.5864 8.7520 8.7520 9.1371 9.1371 12.8869 12.8869 16.1815 16.1815 17.2868 17.2868 18.9131 18.9131 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 ( 1066 PWs) bands (ev): -6.8046 -6.8046 2.7206 2.7206 4.3344 4.3344 4.4129 4.4129 7.7400 7.7400 8.3964 8.3964 8.4766 8.4766 8.6535 8.6535 8.8787 8.8787 11.6160 11.6160 16.2713 16.2713 18.6381 18.6381 20.1283 20.1283 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 ( 1063 PWs) bands (ev): -6.7810 -6.7810 2.6521 2.6521 4.3175 4.3175 4.7293 4.7293 7.5573 7.5573 8.3735 8.3735 8.4516 8.4516 8.6519 8.6519 8.8099 8.8099 11.0485 11.0485 16.1078 16.1078 19.4877 19.4877 21.2154 21.2154 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 ( 1072 PWs) bands (ev): -7.0098 -7.0098 2.5636 2.5636 4.2968 4.2968 4.8004 4.8004 7.9633 7.9633 8.4238 8.4238 8.5957 8.5957 8.9264 8.9264 9.3017 9.3017 13.0109 13.0109 15.7224 15.7224 17.5451 17.5451 18.4223 18.4223 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 ( 1065 PWs) bands (ev): -7.1371 -7.1371 2.6905 2.6905 4.4740 4.4740 4.7910 4.7910 8.0907 8.0907 8.3702 8.3702 8.5645 8.5645 8.7891 8.7891 9.6655 9.6655 14.0886 14.0886 15.1917 15.1917 17.0614 17.0614 17.8801 17.8801 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 ( 1065 PWs) bands (ev): -7.1865 -7.1865 2.8099 2.8099 4.3953 4.3953 4.8243 4.8243 8.1947 8.1947 8.3507 8.3507 8.5813 8.5813 8.6118 8.6118 9.9211 9.9211 14.5604 14.5604 15.4490 15.4490 16.8816 16.8816 16.9877 16.9877 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 ( 1062 PWs) bands (ev): -6.8609 -6.8609 2.6677 2.6677 3.9644 3.9644 4.5033 4.5033 8.0340 8.0340 8.4241 8.4241 8.5864 8.5864 8.7520 8.7520 9.1371 9.1371 12.8869 12.8869 16.1815 16.1815 17.2868 17.2868 18.9131 18.9131 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 ( 1065 PWs) bands (ev): -6.7614 -6.7614 3.0424 3.0424 3.5998 3.5998 4.0607 4.0607 8.2153 8.2153 8.3581 8.3581 8.5628 8.5628 8.6868 8.6868 8.8624 8.8624 13.3731 13.3731 16.6872 16.6872 17.0533 17.0533 18.1820 18.1820 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 ( 1069 PWs) bands (ev): -6.8660 -6.8660 2.2941 2.2941 3.9394 3.9394 4.6494 4.6494 8.2137 8.2137 8.4150 8.4150 8.6042 8.6042 9.1310 9.1310 9.4044 9.4044 13.3847 13.3847 15.4305 15.4305 17.5959 17.5959 18.0275 18.0275 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 ( 1065 PWs) bands (ev): -6.9196 -6.9196 2.2134 2.2134 4.1635 4.1635 4.6174 4.6174 8.2639 8.2639 8.4044 8.4044 8.5995 8.5995 9.1441 9.1441 9.5954 9.5954 14.2348 14.2348 14.6076 14.6076 17.2422 17.2422 17.9032 17.9032 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 ( 1067 PWs) bands (ev): -6.9410 -6.9410 2.4164 2.4164 3.9579 3.9579 4.6625 4.6625 8.3097 8.3097 8.3756 8.3756 8.5818 8.5818 8.8433 8.8433 9.8222 9.8222 14.0935 14.0935 15.3773 15.3773 17.0559 17.0559 17.4568 17.4568 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 ( 1072 PWs) bands (ev): -6.9184 -6.9184 2.6366 2.6366 3.8786 3.8786 4.5588 4.5588 8.2273 8.2273 8.3919 8.3919 8.5937 8.5937 8.6733 8.6733 9.5525 9.5525 14.0649 14.0649 15.3953 15.3953 16.9949 16.9949 18.0697 18.0697 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 ( 1062 PWs) bands (ev): -6.8609 -6.8609 2.6677 2.6677 3.9644 3.9644 4.5033 4.5033 8.0340 8.0340 8.4241 8.4241 8.5864 8.5864 8.7520 8.7520 9.1371 9.1371 12.8869 12.8869 16.1815 16.1815 17.2868 17.2868 18.9131 18.9131 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 ( 1069 PWs) bands (ev): -6.7966 -6.7966 2.7726 2.7726 3.6698 3.6698 4.6713 4.6713 7.9018 7.9018 8.4369 8.4369 8.6068 8.6068 8.8252 8.8252 8.8847 8.8847 12.1184 12.1184 16.2796 16.2796 18.3957 18.3957 19.3744 19.3744 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 ( 1070 PWs) bands (ev): -6.7575 -6.7575 2.9822 2.9822 3.5527 3.5527 4.3594 4.3594 8.0086 8.0086 8.4159 8.4159 8.5837 8.5837 8.7299 8.7299 8.7818 8.7818 12.4961 12.4961 16.4892 16.4892 18.3411 18.3411 18.5550 18.5550 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 ( 1065 PWs) bands (ev): -6.7614 -6.7614 3.0424 3.0424 3.5998 3.5998 4.0607 4.0607 8.2153 8.2153 8.3581 8.3581 8.5628 8.5628 8.6868 8.6868 8.8624 8.8624 13.3731 13.3731 16.6872 16.6872 17.0533 17.0533 18.1820 18.1820 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 ( 1075 PWs) bands (ev): -6.8043 -6.8043 2.6863 2.6863 3.5917 3.5917 4.4549 4.4549 8.2486 8.2486 8.3543 8.3543 8.5943 8.5943 8.8369 8.8369 9.1695 9.1695 13.5290 13.5290 15.7901 15.7901 17.6998 17.6998 18.0249 18.0249 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3333-0.5774 0.0000 ( 1073 PWs) bands (ev): -6.8043 -6.8043 2.8322 2.8322 3.2973 3.2973 4.6165 4.6165 8.2039 8.2039 8.3810 8.3810 8.6222 8.6222 8.7287 8.7287 9.3570 9.3570 13.0680 13.0680 16.2586 16.2586 17.7853 17.7853 18.1662 18.1662 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 ( 1075 PWs) bands (ev): -6.8043 -6.8043 2.6863 2.6863 3.5917 3.5917 4.4549 4.4549 8.2486 8.2486 8.3543 8.3543 8.5943 8.5943 8.8369 8.8369 9.1695 9.1695 13.5290 13.5290 15.7901 15.7901 17.6998 17.6998 18.0249 18.0249 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 10.4405 ev ! total energy = -157.36068696 Ry Harris-Foulkes estimate = -157.36068696 Ry estimated scf accuracy < 8.7E-10 Ry The total energy is the sum of the following terms: one-electron contribution = -41.12871053 Ry hartree contribution = 41.15366673 Ry xc contribution = -55.68941191 Ry ewald contribution = -101.69623125 Ry smearing contrib. (-TS) = -0.00000000 Ry convergence has been achieved in 7 iterations Writing output data file CuCl.save init_run : 0.74s CPU 1.09s WALL ( 1 calls) electrons : 16.79s CPU 18.84s WALL ( 1 calls) Called by init_run: wfcinit : 0.54s CPU 0.68s WALL ( 1 calls) potinit : 0.00s CPU 0.01s WALL ( 1 calls) Called by electrons: c_bands : 13.76s CPU 15.52s WALL ( 8 calls) sum_band : 2.84s CPU 2.89s WALL ( 8 calls) v_of_rho : 0.01s CPU 0.01s WALL ( 8 calls) v_h : 0.00s CPU 0.00s WALL ( 8 calls) v_xc : 0.01s CPU 0.01s WALL ( 8 calls) newd : 0.19s CPU 0.20s WALL ( 8 calls) mix_rho : 0.00s CPU 0.01s WALL ( 8 calls) Called by c_bands: init_us_2 : 0.06s CPU 0.05s WALL ( 1445 calls) cegterg : 13.24s CPU 13.62s WALL ( 680 calls) Called by sum_band: sum_band:bec : 1.33s CPU 1.35s WALL ( 680 calls) addusdens : 0.06s CPU 0.07s WALL ( 8 calls) Called by *egterg: h_psi : 7.44s CPU 7.72s WALL ( 2499 calls) s_psi : 0.37s CPU 0.38s WALL ( 2499 calls) g_psi : 0.02s CPU 0.01s WALL ( 1734 calls) cdiaghg : 4.90s CPU 5.07s WALL ( 2329 calls) cegterg:over : 0.31s CPU 0.32s WALL ( 1734 calls) cegterg:upda : 0.24s CPU 0.23s WALL ( 1734 calls) cegterg:last : 0.10s CPU 0.11s WALL ( 680 calls) cdiaghg:chol : 0.24s CPU 0.28s WALL ( 2329 calls) cdiaghg:inve : 0.03s CPU 0.06s WALL ( 2329 calls) cdiaghg:para : 0.38s CPU 0.37s WALL ( 4658 calls) Called by h_psi: h_psi:vloc : 6.53s CPU 6.83s WALL ( 2499 calls) h_psi:vnl : 0.90s CPU 0.88s WALL ( 2499 calls) add_vuspsi : 0.52s CPU 0.52s WALL ( 2499 calls) General routines calbec : 0.47s CPU 0.48s WALL ( 3179 calls) fft : 0.02s CPU 0.02s WALL ( 242 calls) ffts : 0.00s CPU 0.00s WALL ( 64 calls) fftw : 7.46s CPU 7.72s WALL ( 220196 calls) interpolate : 0.01s CPU 0.01s WALL ( 64 calls) Parallel routines fft_scatter : 4.04s CPU 4.16s WALL ( 220502 calls) PWSCF : 20.40s CPU 25.75s WALL This run was terminated on: 17: 0:50 5Jan2017 =------------------------------------------------------------------------------= JOB DONE. =------------------------------------------------------------------------------=