Program PWSCF v.5.3.0 (svn rev. 11974) starts on 5Jan2017 at 16:52:57 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 Cd.rel-pbe-n-rrkjus_psl.1.0.0.UPF: wavefunction(s) 4D 4D 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 47 13 4 1287 196 36 Max 48 14 5 1289 212 41 Sum 1711 499 163 46367 7391 1363 bravais-lattice index = 14 lattice parameter (alat) = 6.2266 a.u. unit-cell volume = 170.7019 (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 = 47.0000 Ry charge density cutoff = 639.0000 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)= 6.226602 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 O read from file: /users/gautes/Pseudo/O.rel-pbe-n-rrkjus_psl.1.0.0.UPF MD5 check sum: e551570ea340e0688630c94d366e26e3 Pseudo is Ultrasoft + core correction, Zval = 6.0 Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9656 Using radial grid of 1095 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 PseudoPot. # 2 for Cd read from file: /users/gautes/Pseudo/Cd.rel-pbe-n-rrkjus_psl.1.0.0.UPF MD5 check sum: 1d41bce1441572f114805845d9d822b0 Pseudo is Ultrasoft + core correction, Zval = 12.0 Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9656 Using radial grid of 1239 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 O 6.00 15.99940 O( 1.00) Cd 12.00 112.41100 Cd( 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: 46367 G-vectors FFT dimensions: ( 54, 54, 54) Smooth grid: 7391 G-vectors FFT dimensions: ( 27, 27, 27) Largest allocated arrays est. size (Mb) dimensions Kohn-Sham Wavefunctions 0.02 Mb ( 50, 26) NL pseudopotentials 0.02 Mb ( 25, 48) Each V/rho on FFT grid 0.09 Mb ( 5832) Each G-vector array 0.01 Mb ( 1288) G-vector shells 0.00 Mb ( 363) Largest temporary arrays est. size (Mb) dimensions Auxiliary wavefunctions 0.08 Mb ( 50, 104) Each subspace H/S matrix 0.01 Mb ( 26, 26) Each matrix 0.04 Mb ( 48, 2, 26) Arrays for rho mixing 0.71 Mb ( 5832, 8) Initial potential from superposition of free atoms starting charge 17.99613, renormalised to 18.00000 Starting wfc are 26 randomized atomic wfcs total cpu time spent up to now is 2.6 secs per-process dynamical memory: 21.8 Mb Self-consistent Calculation iteration # 1 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.00E-02, avg # of iterations = 3.8 total cpu time spent up to now is 5.1 secs total energy = -132.56480419 Ry Harris-Foulkes estimate = -132.83662308 Ry estimated scf accuracy < 0.37635144 Ry iteration # 2 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.09E-03, avg # of iterations = 3.0 total cpu time spent up to now is 7.4 secs total energy = -132.63744686 Ry Harris-Foulkes estimate = -132.93862531 Ry estimated scf accuracy < 0.69186573 Ry iteration # 3 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.09E-03, avg # of iterations = 2.7 total cpu time spent up to now is 9.7 secs total energy = -132.75489311 Ry Harris-Foulkes estimate = -132.75776249 Ry estimated scf accuracy < 0.00761780 Ry iteration # 4 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap c_bands: 1 eigenvalues not converged ethr = 4.23E-05, avg # of iterations = 4.2 total cpu time spent up to now is 13.2 secs total energy = -132.76996123 Ry Harris-Foulkes estimate = -132.77110434 Ry estimated scf accuracy < 0.00284208 Ry iteration # 5 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.58E-05, avg # of iterations = 1.0 total cpu time spent up to now is 15.0 secs total energy = -132.77030596 Ry Harris-Foulkes estimate = -132.77032536 Ry estimated scf accuracy < 0.00007343 Ry iteration # 6 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 4.08E-07, avg # of iterations = 4.1 total cpu time spent up to now is 18.1 secs total energy = -132.77041452 Ry Harris-Foulkes estimate = -132.77041678 Ry estimated scf accuracy < 0.00001108 Ry iteration # 7 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 6.16E-08, avg # of iterations = 1.0 total cpu time spent up to now is 19.9 secs total energy = -132.77041442 Ry Harris-Foulkes estimate = -132.77041507 Ry estimated scf accuracy < 0.00000329 Ry iteration # 8 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.83E-08, avg # of iterations = 2.3 total cpu time spent up to now is 22.1 secs total energy = -132.77041459 Ry Harris-Foulkes estimate = -132.77041479 Ry estimated scf accuracy < 0.00000064 Ry iteration # 9 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.57E-09, avg # of iterations = 2.5 total cpu time spent up to now is 24.2 secs total energy = -132.77041468 Ry Harris-Foulkes estimate = -132.77041469 Ry estimated scf accuracy < 0.00000003 Ry iteration # 10 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.46E-10, avg # of iterations = 4.0 total cpu time spent up to now is 27.4 secs total energy = -132.77041471 Ry Harris-Foulkes estimate = -132.77041473 Ry estimated scf accuracy < 0.00000004 Ry iteration # 11 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.46E-10, avg # of iterations = 1.1 total cpu time spent up to now is 29.2 secs End of self-consistent calculation k = 0.0000 0.0000 0.0000 ( 941 PWs) bands (ev): -6.9375 -6.9375 3.5560 3.5560 3.5560 3.5560 4.1345 4.1345 4.3624 4.3624 4.3624 4.3624 9.1440 9.1440 9.2111 9.2111 9.2111 9.2111 10.2506 10.2506 25.6165 25.6165 27.8097 27.8097 27.8097 27.8099 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.0000 0.1361 ( 923 PWs) bands (ev): -6.8485 -6.8485 3.5269 3.5269 3.5412 3.5412 4.1381 4.1381 4.2422 4.2422 4.3280 4.3280 8.2060 8.2060 9.3566 9.3566 9.3877 9.3877 11.4164 11.4164 24.1358 24.1358 26.6090 26.6090 27.0179 27.0179 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 ( 920 PWs) bands (ev): -6.6133 -6.6133 3.3891 3.3891 3.4069 3.4069 3.9217 3.9217 4.2169 4.2169 4.3344 4.3344 7.2522 7.2522 9.8089 9.8089 9.8126 9.8126 12.9482 12.9482 21.5681 21.5681 24.9170 24.9170 25.3620 25.3620 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 ( 926 PWs) bands (ev): -6.3258 -6.3258 3.0900 3.0900 3.1789 3.1789 3.5937 3.5937 4.3373 4.3373 4.4378 4.4378 6.8351 6.8351 10.2719 10.2719 10.2924 10.2924 14.2359 14.2359 19.4505 19.4505 23.4303 23.4303 23.8894 23.8894 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 ( 932 PWs) bands (ev): -6.1243 -6.1243 2.7973 2.7973 3.0356 3.0356 3.3941 3.3941 4.4378 4.4378 4.5317 4.5317 6.7702 6.7702 10.5658 10.5658 10.5994 10.5994 14.9751 14.9751 18.2734 18.2734 22.5879 22.5879 23.0515 23.0515 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9918 0.9918 0.9102 0.9102 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.1283-0.0454 ( 923 PWs) bands (ev): -6.8485 -6.8485 3.5269 3.5269 3.5412 3.5412 4.1381 4.1381 4.2422 4.2422 4.3280 4.3280 8.2060 8.2060 9.3566 9.3566 9.3877 9.3877 11.4164 11.4164 24.1358 24.1358 26.6090 26.6090 27.0179 27.0180 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 ( 925 PWs) bands (ev): -6.8231 -6.8231 3.5148 3.5148 3.5421 3.5421 4.1459 4.1459 4.1623 4.1623 4.3856 4.3856 8.3697 8.3697 9.1247 9.1247 9.1772 9.1772 11.8194 11.8194 24.4529 24.4529 25.7512 25.7512 26.3112 26.3112 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 ( 925 PWs) bands (ev): -6.6487 -6.6487 3.3893 3.3893 3.4915 3.4915 4.0070 4.0070 4.1705 4.1705 4.3999 4.3999 7.6072 7.6072 9.2823 9.2823 9.5218 9.5218 13.0736 13.0736 22.4769 22.4769 24.1329 24.1329 25.1322 25.1322 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 ( 933 PWs) bands (ev): -6.3939 -6.3939 3.1784 3.1784 3.3268 3.3268 3.7696 3.7696 4.2518 4.2518 4.4735 4.4735 7.0050 7.0050 9.6801 9.6801 9.9756 9.9756 14.3548 14.3548 20.1008 20.1008 22.8699 22.8699 24.0130 24.0130 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 ( 925 PWs) bands (ev): -6.1740 -6.1740 2.9698 2.9698 3.1431 3.1431 3.5397 3.5397 4.3786 4.3786 4.5419 4.5419 6.8074 6.8074 10.1312 10.1312 10.1744 10.1744 15.3591 15.3591 18.4588 18.4588 22.0516 22.0516 23.1808 23.1808 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 ( 934 PWs) bands (ev): -6.1058 -6.1058 2.8689 2.8689 3.1013 3.1013 3.4663 3.4663 4.4390 4.4390 4.5468 4.5468 6.7998 6.7998 9.9999 9.9999 10.5033 10.5033 15.7112 15.7112 17.9663 17.9663 21.7801 21.7801 22.9473 22.9473 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9999 0.9999 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.1283-0.4536 ( 926 PWs) bands (ev): -6.2293 -6.2293 2.9963 2.9963 3.1944 3.1944 3.5743 3.5743 4.3450 4.3450 4.5274 4.5274 6.8748 6.8748 9.6369 9.6369 10.5660 10.5660 15.0828 15.0828 18.9144 18.9144 22.0501 22.0501 23.4832 23.4832 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9916 0.9916 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.1283-0.3175 ( 929 PWs) bands (ev): -6.4738 -6.4738 3.2421 3.2421 3.3858 3.3858 3.7798 3.7798 4.2087 4.2087 4.4613 4.4613 7.1696 7.1696 9.2464 9.2464 10.3044 10.3044 13.8914 13.8914 20.8546 20.8546 22.7594 22.7594 24.7789 24.7789 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 ( 919 PWs) bands (ev): -6.7150 -6.7150 3.4449 3.4449 3.5125 3.5125 4.0368 4.0368 4.1461 4.1461 4.3767 4.3767 7.7259 7.7259 9.1046 9.1046 9.8345 9.8345 12.4985 12.4985 23.0352 23.0352 24.1231 24.1231 26.5363 26.5363 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 ( 920 PWs) bands (ev): -6.6133 -6.6133 3.3891 3.3891 3.4069 3.4069 3.9217 3.9217 4.2169 4.2169 4.3344 4.3344 7.2522 7.2522 9.8089 9.8089 9.8126 9.8126 12.9482 12.9482 21.5681 21.5681 24.9170 24.9170 25.3620 25.3620 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 ( 925 PWs) bands (ev): -6.6487 -6.6487 3.3893 3.3893 3.4915 3.4915 4.0070 4.0070 4.1705 4.1705 4.3999 4.3999 7.6072 7.6072 9.2823 9.2823 9.5218 9.5218 13.0736 13.0736 22.4769 22.4769 24.1329 24.1329 25.1322 25.1322 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 ( 926 PWs) bands (ev): -6.5665 -6.5665 3.3488 3.3488 3.4798 3.4798 4.0759 4.0759 4.2155 4.2155 4.4691 4.4691 7.8233 7.8233 8.9360 8.9360 9.0046 9.0046 13.8882 13.8882 22.3163 22.3163 23.1840 23.1840 24.6189 24.6189 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 ( 922 PWs) bands (ev): -6.4024 -6.4024 3.3207 3.3207 3.4145 3.4145 4.0573 4.0573 4.2580 4.2580 4.5512 4.5512 7.3146 7.3146 9.0144 9.0144 9.1490 9.1490 14.7947 14.7947 20.5008 20.5008 22.0117 22.0118 24.2225 24.2225 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 ( 925 PWs) bands (ev): -6.2289 -6.2289 3.2664 3.2664 3.3621 3.3621 3.8770 3.8770 4.3359 4.3359 4.6157 4.6157 6.9159 6.9159 9.2029 9.2029 9.4127 9.4127 15.7226 15.7226 18.9195 18.9195 21.0826 21.0826 23.6647 23.6647 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 ( 930 PWs) bands (ev): -6.1282 -6.1282 3.1117 3.1117 3.3668 3.3668 3.7226 3.7226 4.4249 4.4249 4.6016 4.6016 6.8880 6.8880 8.9236 8.9236 9.9491 9.9491 16.7705 16.7705 17.7481 17.7481 20.5211 20.5211 23.3427 23.3427 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 ( 935 PWs) bands (ev): -6.1527 -6.1527 3.0352 3.0352 3.3433 3.3433 3.6669 3.6669 4.3832 4.3832 4.6147 4.6147 7.0938 7.0938 8.5796 8.5796 10.3960 10.3960 16.5239 16.5239 18.2602 18.2602 20.2989 20.2989 23.4531 23.4531 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 ( 929 PWs) bands (ev): -6.2913 -6.2913 3.0958 3.0958 3.3607 3.3607 3.6700 3.6700 4.2657 4.2657 4.5931 4.5931 7.2289 7.2289 8.6361 8.6361 10.5374 10.5374 15.2295 15.2295 20.0605 20.0605 20.5854 20.5854 24.0275 24.0275 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 0.9990 0.9990 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.2566-0.2268 ( 929 PWs) bands (ev): -6.4738 -6.4738 3.2421 3.2421 3.3858 3.3858 3.7798 3.7798 4.2087 4.2087 4.4613 4.4613 7.1696 7.1696 9.2464 9.2464 10.3044 10.3044 13.8914 13.8914 20.8546 20.8546 22.7594 22.7594 24.7789 24.7789 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 ( 926 PWs) bands (ev): -6.3258 -6.3258 3.0900 3.0900 3.1789 3.1789 3.5937 3.5937 4.3373 4.3373 4.4378 4.4378 6.8351 6.8351 10.2719 10.2719 10.2924 10.2924 14.2359 14.2359 19.4505 19.4505 23.4303 23.4303 23.8894 23.8894 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 ( 933 PWs) bands (ev): -6.3939 -6.3939 3.1784 3.1784 3.3268 3.3268 3.7696 3.7696 4.2518 4.2518 4.4735 4.4735 7.0050 7.0050 9.6801 9.6801 9.9756 9.9756 14.3548 14.3548 20.1008 20.1008 22.8699 22.8699 24.0130 24.0130 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 ( 922 PWs) bands (ev): -6.4024 -6.4024 3.3207 3.3207 3.4145 3.4145 4.0573 4.0573 4.2580 4.2580 4.5512 4.5512 7.3146 7.3146 9.0144 9.0144 9.1490 9.1490 14.7947 14.7947 20.5008 20.5008 22.0117 22.0117 24.2225 24.2225 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 ( 922 PWs) bands (ev): -6.3507 -6.3507 3.3725 3.3725 3.5695 3.5695 4.3121 4.3121 4.3518 4.3518 4.6324 4.6324 7.3155 7.3155 8.5600 8.5600 8.6397 8.6397 14.9993 14.9993 19.8014 19.8014 22.3785 22.3785 24.0502 24.0502 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 ( 934 PWs) bands (ev): -6.2634 -6.2634 3.3264 3.3264 3.8010 3.8010 4.2783 4.2783 4.4674 4.4674 4.7368 4.7368 6.8922 6.8922 8.4375 8.4375 8.6564 8.6564 15.2417 15.2417 19.2921 19.2921 21.3653 21.3653 24.0281 24.0281 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 ( 935 PWs) bands (ev): -6.1784 -6.1784 3.2738 3.2738 3.8035 3.8035 4.0606 4.0606 4.5180 4.5180 4.7690 4.7690 6.8906 6.8906 8.0293 8.0293 9.1589 9.1589 15.9657 15.9657 19.0366 19.0366 20.0664 20.0664 23.7905 23.7905 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 ( 935 PWs) bands (ev): -6.1337 -6.1337 3.1630 3.1630 3.5938 3.5938 3.8342 3.8342 4.4610 4.4610 4.6964 4.6964 7.4675 7.4675 7.5884 7.5884 9.8457 9.8457 17.0628 17.0628 18.2264 18.2264 19.5121 19.5121 23.5789 23.5789 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 ( 935 PWs) bands (ev): -6.1527 -6.1527 3.0352 3.0352 3.3433 3.3433 3.6669 3.6669 4.3832 4.3832 4.6147 4.6147 7.0938 7.0938 8.5796 8.5796 10.3960 10.3960 16.5239 16.5239 18.2602 18.2602 20.2989 20.2989 23.4531 23.4531 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 ( 926 PWs) bands (ev): -6.2293 -6.2293 2.9963 2.9963 3.1944 3.1944 3.5743 3.5743 4.3450 4.3450 4.5274 4.5274 6.8748 6.8748 9.6369 9.6369 10.5660 10.5660 15.0828 15.0828 18.9144 18.9144 22.0501 22.0501 23.4832 23.4832 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9916 0.9916 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.5132-0.1814 ( 932 PWs) bands (ev): -6.1243 -6.1243 2.7973 2.7973 3.0356 3.0356 3.3941 3.3941 4.4378 4.4378 4.5317 4.5317 6.7703 6.7703 10.5658 10.5658 10.5994 10.5994 14.9751 14.9751 18.2734 18.2734 22.5879 22.5879 23.0515 23.0515 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9918 0.9918 0.9102 0.9102 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.5132-0.0454 ( 925 PWs) bands (ev): -6.1740 -6.1740 2.9698 2.9698 3.1431 3.1431 3.5397 3.5397 4.3786 4.3786 4.5419 4.5419 6.8074 6.8074 10.1312 10.1312 10.1744 10.1744 15.3591 15.3591 18.4588 18.4588 22.0516 22.0516 23.1808 23.1808 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 ( 925 PWs) bands (ev): -6.2289 -6.2289 3.2664 3.2664 3.3621 3.3621 3.8770 3.8770 4.3359 4.3359 4.6157 4.6157 6.9159 6.9159 9.2029 9.2029 9.4127 9.4127 15.7226 15.7226 18.9195 18.9195 21.0826 21.0826 23.6647 23.6647 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 ( 934 PWs) bands (ev): -6.2634 -6.2634 3.3264 3.3264 3.8010 3.8010 4.2783 4.2783 4.4674 4.4674 4.7368 4.7368 6.8922 6.8922 8.4375 8.4375 8.6564 8.6564 15.2417 15.2417 19.2921 19.2921 21.3653 21.3653 24.0281 24.0281 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 ( 942 PWs) bands (ev): -6.2641 -6.2641 3.2900 3.2900 4.1792 4.1792 4.4442 4.4442 4.8236 4.8236 4.8486 4.8486 6.4161 6.4161 8.2011 8.2011 8.2824 8.2824 14.7384 14.7384 19.2771 19.2771 21.9977 21.9977 23.9762 23.9762 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 ( 944 PWs) bands (ev): -6.2313 -6.2313 3.2901 3.2901 4.1725 4.1725 4.3244 4.3244 4.7356 4.7356 5.0268 5.0268 6.3644 6.3644 8.0336 8.0336 8.4647 8.4647 15.0127 15.0127 19.2838 19.2838 21.1692 21.1692 24.0527 24.0527 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 ( 935 PWs) bands (ev): -6.1784 -6.1784 3.2738 3.2738 3.8035 3.8035 4.0606 4.0606 4.5180 4.5180 4.7690 4.7690 6.8906 6.8906 8.0293 8.0293 9.1589 9.1589 15.9657 15.9657 19.0366 19.0366 20.0664 20.0664 23.7905 23.7905 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 ( 930 PWs) bands (ev): -6.1282 -6.1282 3.1117 3.1117 3.3668 3.3668 3.7226 3.7226 4.4249 4.4249 4.6016 4.6016 6.8880 6.8880 8.9236 8.9236 9.9491 9.9491 16.7705 16.7705 17.7481 17.7481 20.5211 20.5211 23.3427 23.3427 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 ( 934 PWs) bands (ev): -6.1058 -6.1058 2.8689 2.8689 3.1013 3.1013 3.4663 3.4663 4.4390 4.4390 4.5468 4.5468 6.7998 6.7998 9.9999 9.9999 10.5033 10.5033 15.7112 15.7112 17.9663 17.9663 21.7801 21.7801 22.9473 22.9473 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9999 0.9999 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1111 0.1925-0.1361 ( 925 PWs) bands (ev): -6.6487 -6.6487 3.3893 3.3893 3.4915 3.4915 4.0070 4.0070 4.1705 4.1705 4.3999 4.3999 7.6072 7.6072 9.2823 9.2823 9.5218 9.5218 13.0736 13.0736 22.4769 22.4769 24.1329 24.1329 25.1322 25.1322 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 ( 919 PWs) bands (ev): -6.7150 -6.7150 3.4449 3.4449 3.5125 3.5125 4.0368 4.0368 4.1461 4.1461 4.3767 4.3767 7.7259 7.7259 9.1046 9.1046 9.8345 9.8345 12.4985 12.4985 23.0352 23.0352 24.1231 24.1231 26.5363 26.5363 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 ( 930 PWs) bands (ev): -6.4766 -6.4766 3.2627 3.2627 3.4462 3.4462 3.8888 3.8888 4.2012 4.2012 4.5028 4.5028 7.3750 7.3750 8.9009 8.9009 9.8909 9.8909 14.1929 14.1929 21.5440 21.5440 21.8503 21.8503 24.6898 24.6898 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 ( 927 PWs) bands (ev): -6.2734 -6.2734 3.1487 3.1487 3.3454 3.3454 3.7319 3.7319 4.2968 4.2968 4.5881 4.5881 7.0703 7.0703 8.9254 8.9254 10.1522 10.1522 15.3762 15.3762 19.4630 19.4630 21.1717 21.1717 23.7273 23.7273 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 ( 928 PWs) bands (ev): -6.1358 -6.1358 3.0579 3.0579 3.2737 3.2737 3.6435 3.6435 4.4020 4.4020 4.5934 4.5934 6.8893 6.8893 9.1816 9.1816 10.1328 10.1328 16.4392 16.4392 17.9542 17.9542 20.8956 20.8956 23.1027 23.1027 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 ( 933 PWs) bands (ev): -6.3939 -6.3939 3.1784 3.1784 3.3268 3.3268 3.7696 3.7696 4.2518 4.2518 4.4735 4.4735 7.0050 7.0050 9.6801 9.6801 9.9756 9.9756 14.3548 14.3548 20.1008 20.1008 22.8699 22.8699 24.0130 24.0130 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 ( 929 PWs) bands (ev): -6.4738 -6.4738 3.2421 3.2421 3.3858 3.3858 3.7798 3.7798 4.2087 4.2087 4.4613 4.4613 7.1696 7.1696 9.2464 9.2464 10.3044 10.3044 13.8914 13.8914 20.8546 20.8546 22.7594 22.7594 24.7789 24.7789 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 ( 930 PWs) bands (ev): -6.4766 -6.4766 3.2627 3.2627 3.4462 3.4462 3.8888 3.8888 4.2012 4.2012 4.5028 4.5028 7.3750 7.3750 8.9009 8.9009 9.8909 9.8909 14.1929 14.1929 21.5440 21.5440 21.8503 21.8503 24.6898 24.6898 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 ( 922 PWs) bands (ev): -6.4024 -6.4024 3.3207 3.3207 3.4145 3.4145 4.0573 4.0573 4.2580 4.2580 4.5512 4.5512 7.3146 7.3146 9.0144 9.0144 9.1490 9.1490 14.7947 14.7947 20.5008 20.5008 22.0117 22.0117 24.2225 24.2225 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 ( 927 PWs) bands (ev): -6.2859 -6.2859 3.3546 3.3546 3.4672 3.4672 4.0133 4.0133 4.3513 4.3513 4.6658 4.6658 7.1546 7.1546 8.5028 8.5028 9.3103 9.3103 15.4470 15.4470 19.5562 19.5562 21.1330 21.1330 23.7495 23.7495 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 ( 934 PWs) bands (ev): -6.1800 -6.1800 3.2900 3.2900 3.5634 3.5634 3.9139 3.9139 4.4201 4.4201 4.7424 4.7424 7.0079 7.0079 8.3597 8.3597 9.3275 9.3275 16.2603 16.2603 18.7986 18.7986 20.3700 20.3700 23.0960 23.0960 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 ( 930 PWs) bands (ev): -6.1337 -6.1337 3.2009 3.2009 3.5490 3.5490 3.8252 3.8252 4.4359 4.4359 4.7385 4.7385 7.1269 7.1269 8.1289 8.1289 9.5961 9.5961 17.1299 17.1299 18.1280 18.1280 19.9150 19.9150 22.8972 22.8972 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 ( 928 PWs) bands (ev): -6.1701 -6.1701 3.1587 3.1587 3.4498 3.4498 3.7242 3.7242 4.3831 4.3831 4.6877 4.6877 7.2640 7.2640 8.1621 8.1621 10.0178 10.0178 16.5877 16.5877 18.6675 18.6675 20.0030 20.0030 23.2279 23.2279 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 ( 927 PWs) bands (ev): -6.2734 -6.2734 3.1487 3.1487 3.3454 3.3454 3.7319 3.7319 4.2968 4.2968 4.5881 4.5881 7.0703 7.0703 8.9254 8.9254 10.1522 10.1522 15.3762 15.3762 19.4630 19.4630 21.1717 21.1717 23.7273 23.7273 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 ( 925 PWs) bands (ev): -6.1740 -6.1740 2.9698 2.9698 3.1431 3.1431 3.5397 3.5397 4.3786 4.3786 4.5419 4.5419 6.8074 6.8074 10.1312 10.1312 10.1744 10.1744 15.3591 15.3591 18.4588 18.4588 22.0516 22.0516 23.1808 23.1808 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 ( 926 PWs) bands (ev): -6.2293 -6.2293 2.9963 2.9963 3.1944 3.1944 3.5743 3.5743 4.3450 4.3450 4.5274 4.5274 6.8748 6.8748 9.6369 9.6369 10.5660 10.5660 15.0828 15.0828 18.9144 18.9144 22.0501 22.0501 23.4832 23.4832 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9916 0.9916 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1111 0.4491 0.0454 ( 927 PWs) bands (ev): -6.2734 -6.2734 3.1487 3.1487 3.3454 3.3454 3.7319 3.7319 4.2968 4.2968 4.5881 4.5881 7.0703 7.0703 8.9254 8.9254 10.1522 10.1522 15.3762 15.3762 19.4630 19.4630 21.1717 21.1717 23.7273 23.7273 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 ( 927 PWs) bands (ev): -6.2859 -6.2859 3.3546 3.3546 3.4672 3.4672 4.0133 4.0133 4.3513 4.3513 4.6658 4.6658 7.1546 7.1546 8.5028 8.5028 9.3103 9.3103 15.4470 15.4470 19.5562 19.5562 21.1330 21.1330 23.7495 23.7495 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 ( 934 PWs) bands (ev): -6.2634 -6.2634 3.3264 3.3264 3.8010 3.8010 4.2783 4.2783 4.4674 4.4674 4.7368 4.7368 6.8922 6.8922 8.4375 8.4375 8.6564 8.6564 15.2417 15.2417 19.2921 19.2921 21.3653 21.3653 24.0281 24.0281 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 ( 939 PWs) bands (ev): -6.2171 -6.2171 3.3169 3.3169 3.9453 3.9453 4.2420 4.2420 4.5584 4.5584 4.9287 4.9287 6.7173 6.7173 8.1274 8.1274 8.5774 8.5774 15.4357 15.4357 19.2579 19.2579 20.8937 20.8937 23.2948 23.2948 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 ( 930 PWs) bands (ev): -6.1664 -6.1664 3.3065 3.3065 3.7992 3.7992 4.0466 4.0466 4.5135 4.5135 4.9471 4.9471 7.0461 7.0461 7.7671 7.7671 8.9054 8.9054 16.2162 16.2162 19.3719 19.3719 19.8266 19.8266 22.7768 22.7768 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 ( 930 PWs) bands (ev): -6.1337 -6.1337 3.2009 3.2009 3.5490 3.5490 3.8252 3.8252 4.4359 4.4359 4.7385 4.7385 7.1269 7.1269 8.1289 8.1289 9.5961 9.5961 17.1299 17.1299 18.1280 18.1280 19.9150 19.9150 22.8972 22.8972 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 ( 928 PWs) bands (ev): -6.1358 -6.1358 3.0579 3.0579 3.2737 3.2737 3.6435 3.6435 4.4020 4.4020 4.5934 4.5934 6.8893 6.8893 9.1816 9.1816 10.1328 10.1328 16.4392 16.4392 17.9542 17.9542 20.8956 20.8956 23.1027 23.1027 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 ( 934 PWs) bands (ev): -6.1058 -6.1058 2.8689 2.8689 3.1013 3.1013 3.4663 3.4663 4.4390 4.4390 4.5468 4.5468 6.7998 6.7998 9.9999 9.9999 10.5033 10.5033 15.7112 15.7112 17.9663 17.9663 21.7801 21.7801 22.9473 22.9473 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9999 0.9999 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1111-0.5774 0.4082 ( 928 PWs) bands (ev): -6.1358 -6.1358 3.0579 3.0579 3.2737 3.2737 3.6435 3.6435 4.4020 4.4020 4.5934 4.5934 6.8893 6.8893 9.1816 9.1816 10.1328 10.1328 16.4392 16.4392 17.9542 17.9542 20.8956 20.8956 23.1027 23.1027 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 ( 934 PWs) bands (ev): -6.1800 -6.1800 3.2900 3.2900 3.5634 3.5634 3.9139 3.9139 4.4201 4.4201 4.7424 4.7424 7.0079 7.0079 8.3597 8.3597 9.3275 9.3275 16.2603 16.2603 18.7986 18.7986 20.3700 20.3700 23.0960 23.0960 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 ( 939 PWs) bands (ev): -6.2171 -6.2171 3.3169 3.3169 3.9453 3.9453 4.2420 4.2420 4.5584 4.5584 4.9287 4.9287 6.7173 6.7173 8.1274 8.1274 8.5774 8.5774 15.4357 15.4357 19.2579 19.2579 20.8937 20.8937 23.2948 23.2948 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 ( 944 PWs) bands (ev): -6.2313 -6.2313 3.2901 3.2901 4.1725 4.1725 4.3244 4.3244 4.7356 4.7356 5.0268 5.0268 6.3644 6.3644 8.0336 8.0336 8.4647 8.4647 15.0127 15.0127 19.2838 19.2838 21.1692 21.1692 24.0527 24.0527 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 ( 925 PWs) bands (ev): -6.2289 -6.2289 3.2664 3.2664 3.3621 3.3621 3.8770 3.8770 4.3359 4.3359 4.6157 4.6157 6.9159 6.9159 9.2029 9.2029 9.4127 9.4127 15.7226 15.7226 18.9195 18.9195 21.0826 21.0826 23.6647 23.6647 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 ( 927 PWs) bands (ev): -6.2734 -6.2734 3.1487 3.1487 3.3454 3.3454 3.7319 3.7319 4.2968 4.2968 4.5881 4.5881 7.0703 7.0703 8.9254 8.9254 10.1522 10.1522 15.3762 15.3762 19.4630 19.4630 21.1717 21.1717 23.7273 23.7273 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 ( 929 PWs) bands (ev): -6.2913 -6.2913 3.0958 3.0958 3.3607 3.3607 3.6700 3.6700 4.2657 4.2657 4.5931 4.5931 7.2289 7.2289 8.6361 8.6361 10.5374 10.5374 15.2295 15.2295 20.0605 20.0605 20.5854 20.5854 24.0275 24.0275 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 0.9990 0.9990 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2222 0.3849-0.8165 ( 934 PWs) bands (ev): -6.1800 -6.1800 3.2900 3.2900 3.5634 3.5634 3.9139 3.9139 4.4201 4.4201 4.7424 4.7424 7.0079 7.0079 8.3597 8.3597 9.3275 9.3275 16.2603 16.2603 18.7986 18.7986 20.3700 20.3700 23.0960 23.0960 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 ( 926 PWs) bands (ev): -6.1490 -6.1490 3.3154 3.3154 3.6796 3.6796 3.9080 3.9080 4.4744 4.4744 4.9444 4.9444 7.3144 7.3144 7.7304 7.7304 8.9366 8.9366 16.7658 16.7658 19.1877 19.1877 19.8433 19.8433 22.0080 22.0080 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 ( 930 PWs) bands (ev): -6.1282 -6.1282 3.1117 3.1117 3.3668 3.3668 3.7226 3.7226 4.4249 4.4249 4.6016 4.6016 6.8880 6.8880 8.9236 8.9236 9.9491 9.9491 16.7705 16.7705 17.7481 17.7481 20.5211 20.5211 23.3427 23.3427 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 ( 928 PWs) bands (ev): -6.1358 -6.1358 3.0579 3.0579 3.2737 3.2737 3.6435 3.6435 4.4020 4.4020 4.5934 4.5934 6.8893 6.8893 9.1816 9.1816 10.1328 10.1328 16.4392 16.4392 17.9542 17.9542 20.8956 20.8956 23.1027 23.1027 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 ( 935 PWs) bands (ev): -6.1527 -6.1527 3.0352 3.0352 3.3433 3.3433 3.6669 3.6669 4.3832 4.3832 4.6147 4.6147 7.0938 7.0938 8.5796 8.5796 10.3960 10.3960 16.5239 16.5239 18.2602 18.2602 20.2989 20.2989 23.4531 23.4531 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 ( 928 PWs) bands (ev): -6.1701 -6.1701 3.1587 3.1587 3.4498 3.4498 3.7242 3.7242 4.3831 4.3831 4.6877 4.6877 7.2640 7.2640 8.1621 8.1621 10.0178 10.0178 16.5877 16.5877 18.6675 18.6675 20.0030 20.0030 23.2279 23.2279 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 ( 934 PWs) bands (ev): -6.1800 -6.1800 3.2900 3.2900 3.5634 3.5634 3.9139 3.9139 4.4201 4.4201 4.7424 4.7424 7.0079 7.0079 8.3597 8.3597 9.3275 9.3275 16.2603 16.2603 18.7986 18.7986 20.3700 20.3700 23.0960 23.0960 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 ( 935 PWs) bands (ev): -6.1784 -6.1784 3.2738 3.2738 3.8035 3.8035 4.0606 4.0606 4.5180 4.5180 4.7690 4.7690 6.8906 6.8906 8.0293 8.0293 9.1589 9.1589 15.9657 15.9657 19.0366 19.0366 20.0664 20.0664 23.7905 23.7905 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 ( 930 PWs) bands (ev): -6.1664 -6.1664 3.3065 3.3065 3.7992 3.7992 4.0466 4.0466 4.5135 4.5135 4.9471 4.9471 7.0461 7.0461 7.7671 7.7671 8.9054 8.9054 16.2162 16.2162 19.3719 19.3719 19.8266 19.8266 22.7768 22.7768 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 ( 926 PWs) bands (ev): -6.1490 -6.1490 3.3154 3.3154 3.6796 3.6796 3.9080 3.9080 4.4744 4.4744 4.9444 4.9444 7.3144 7.3144 7.7304 7.7304 8.9366 8.9366 16.7658 16.7658 19.1877 19.1877 19.8433 19.8433 22.0080 22.0080 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 ( 930 PWs) bands (ev): -6.1337 -6.1337 3.2009 3.2009 3.5490 3.5490 3.8252 3.8252 4.4359 4.4359 4.7385 4.7385 7.1269 7.1269 8.1289 8.1289 9.5961 9.5961 17.1299 17.1299 18.1280 18.1280 19.9150 19.9150 22.8972 22.8972 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 ( 935 PWs) bands (ev): -6.1337 -6.1337 3.1630 3.1630 3.5938 3.5938 3.8342 3.8342 4.4610 4.4610 4.6964 4.6964 7.4675 7.4675 7.5884 7.5884 9.8457 9.8457 17.0628 17.0628 18.2264 18.2264 19.5121 19.5121 23.5789 23.5789 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 ( 930 PWs) bands (ev): -6.1337 -6.1337 3.2009 3.2009 3.5490 3.5490 3.8252 3.8252 4.4359 4.4359 4.7385 4.7385 7.1269 7.1269 8.1289 8.1289 9.5961 9.5961 17.1299 17.1299 18.1280 18.1280 19.9150 19.9150 22.8972 22.8972 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 10.6309 ev ! total energy = -132.77041472 Ry Harris-Foulkes estimate = -132.77041472 Ry estimated scf accuracy < 1.9E-09 Ry The total energy is the sum of the following terms: one-electron contribution = -16.12497032 Ry hartree contribution = 25.36145833 Ry xc contribution = -30.46644941 Ry ewald contribution = -111.54044212 Ry smearing contrib. (-TS) = -0.00001119 Ry convergence has been achieved in 11 iterations Writing output data file CdO.save init_run : 0.65s CPU 0.83s WALL ( 1 calls) electrons : 22.42s CPU 26.86s WALL ( 1 calls) Called by init_run: wfcinit : 0.48s CPU 0.56s WALL ( 1 calls) potinit : 0.01s CPU 0.02s WALL ( 1 calls) Called by electrons: c_bands : 18.76s CPU 22.77s WALL ( 11 calls) sum_band : 3.30s CPU 3.40s WALL ( 11 calls) v_of_rho : 0.04s CPU 0.05s WALL ( 12 calls) v_h : 0.00s CPU 0.00s WALL ( 12 calls) v_xc : 0.04s CPU 0.04s WALL ( 12 calls) newd : 0.28s CPU 0.31s WALL ( 12 calls) mix_rho : 0.02s CPU 0.02s WALL ( 11 calls) Called by c_bands: init_us_2 : 0.06s CPU 0.06s WALL ( 1955 calls) cegterg : 18.30s CPU 18.97s WALL ( 935 calls) Called by sum_band: sum_band:bec : 0.96s CPU 0.99s WALL ( 935 calls) addusdens : 0.18s CPU 0.20s WALL ( 11 calls) Called by *egterg: h_psi : 9.62s CPU 9.94s WALL ( 3550 calls) s_psi : 0.29s CPU 0.33s WALL ( 3550 calls) g_psi : 0.02s CPU 0.01s WALL ( 2530 calls) cdiaghg : 7.62s CPU 7.80s WALL ( 3465 calls) cegterg:over : 0.39s CPU 0.45s WALL ( 2530 calls) cegterg:upda : 0.30s CPU 0.32s WALL ( 2530 calls) cegterg:last : 0.13s CPU 0.15s WALL ( 952 calls) cdiaghg:chol : 0.34s CPU 0.41s WALL ( 3465 calls) cdiaghg:inve : 0.06s CPU 0.10s WALL ( 3465 calls) cdiaghg:para : 0.57s CPU 0.55s WALL ( 6930 calls) Called by h_psi: h_psi:vloc : 8.78s CPU 9.13s WALL ( 3550 calls) h_psi:vnl : 0.83s CPU 0.80s WALL ( 3550 calls) add_vuspsi : 0.48s CPU 0.43s WALL ( 3550 calls) General routines calbec : 0.44s CPU 0.48s WALL ( 4485 calls) fft : 0.12s CPU 0.10s WALL ( 356 calls) ffts : 0.00s CPU 0.00s WALL ( 92 calls) fftw : 9.40s CPU 9.74s WALL ( 302012 calls) interpolate : 0.05s CPU 0.03s WALL ( 92 calls) Parallel routines fft_scatter : 5.07s CPU 5.40s WALL ( 302460 calls) PWSCF : 25.51s CPU 36.52s WALL This run was terminated on: 16:53:34 5Jan2017 =------------------------------------------------------------------------------= JOB DONE. =------------------------------------------------------------------------------=