Program PWSCF v.5.3.0 (svn rev. 11974) starts on 3Jan2017 at 14:23:42 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 Be.rel-pbe-s-rrkjus_psl.1.0.0.UPF: wavefunction(s) 2P 2P 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 77 28 8 2691 607 100 Max 78 29 9 2695 619 105 Sum 2779 1039 313 96917 22123 3695 bravais-lattice index = 14 lattice parameter (alat) = 6.8148 a.u. unit-cell volume = 223.7933 (a.u.)^3 number of atoms/cell = 2 number of atomic types = 2 number of electrons = 10.00 number of Kohn-Sham states= 18 kinetic-energy cutoff = 81.0000 Ry charge density cutoff = 871.0000 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)= 6.814814 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 Se read from file: /users/gautes/Pseudo/Se.rel-pbe-n-rrkjus_psl.1.0.0.UPF MD5 check sum: 38611c150961c07dbd63be353364166d 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 1211 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 Be read from file: /users/gautes/Pseudo/Be.rel-pbe-s-rrkjus_psl.1.0.0.UPF MD5 check sum: 56f92c253d4d86db330921f37562b9e7 Pseudo is Ultrasoft, Zval = 4.0 Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9656 Using radial grid of 1041 points, 6 beta functions with: l(1) = 0 l(2) = 0 l(3) = 1 l(4) = 1 l(5) = 1 l(6) = 1 Q(r) pseudized with 0 coefficients atomic species valence mass pseudopotential Se 6.00 78.96000 Se( 1.00) Be 4.00 9.01220 Be( 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: 96917 G-vectors FFT dimensions: ( 72, 72, 72) Smooth grid: 22123 G-vectors FFT dimensions: ( 40, 40, 40) Largest allocated arrays est. size (Mb) dimensions Kohn-Sham Wavefunctions 0.04 Mb ( 158, 18) NL pseudopotentials 0.03 Mb ( 79, 28) Each V/rho on FFT grid 0.16 Mb ( 10368) Each G-vector array 0.02 Mb ( 2692) G-vector shells 0.00 Mb ( 612) Largest temporary arrays est. size (Mb) dimensions Auxiliary wavefunctions 0.17 Mb ( 158, 72) Each subspace H/S matrix 0.00 Mb ( 18, 18) Each matrix 0.02 Mb ( 28, 2, 18) Arrays for rho mixing 1.27 Mb ( 10368, 8) Initial potential from superposition of free atoms starting charge 9.99977, renormalised to 10.00000 Starting wfc are 18 randomized atomic wfcs total cpu time spent up to now is 1.6 secs per-process dynamical memory: 15.6 Mb Self-consistent Calculation iteration # 1 ecut= 81.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.00E-02, avg # of iterations = 3.6 Threshold (ethr) on eigenvalues was too large: Diagonalizing with lowered threshold Davidson diagonalization with overlap ethr = 1.88E-04, avg # of iterations = 2.4 total cpu time spent up to now is 6.3 secs total energy = -50.29328458 Ry Harris-Foulkes estimate = -50.30109311 Ry estimated scf accuracy < 0.01900675 Ry iteration # 2 ecut= 81.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.90E-04, avg # of iterations = 2.0 total cpu time spent up to now is 8.4 secs total energy = -50.29688638 Ry Harris-Foulkes estimate = -50.29887173 Ry estimated scf accuracy < 0.00378729 Ry iteration # 3 ecut= 81.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.79E-05, avg # of iterations = 1.9 total cpu time spent up to now is 10.3 secs total energy = -50.29789514 Ry Harris-Foulkes estimate = -50.29787706 Ry estimated scf accuracy < 0.00024561 Ry iteration # 4 ecut= 81.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.46E-06, avg # of iterations = 2.6 total cpu time spent up to now is 12.5 secs total energy = -50.29792364 Ry Harris-Foulkes estimate = -50.29792320 Ry estimated scf accuracy < 0.00000101 Ry iteration # 5 ecut= 81.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.01E-08, avg # of iterations = 2.9 total cpu time spent up to now is 15.0 secs total energy = -50.29792516 Ry Harris-Foulkes estimate = -50.29792519 Ry estimated scf accuracy < 0.00000012 Ry iteration # 6 ecut= 81.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.21E-09, avg # of iterations = 1.4 total cpu time spent up to now is 16.8 secs End of self-consistent calculation k = 0.0000 0.0000 0.0000 ( 2733 PWs) bands (ev): -95.6033 -95.6033 -7.6967 -7.6967 5.9104 5.9104 6.3171 6.3171 6.3171 6.3171 8.9769 8.9769 14.0095 14.0095 14.1351 14.1351 14.1351 14.1351 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 ( 2737 PWs) bands (ev): -95.6033 -95.6033 -7.5589 -7.5589 4.9729 4.9729 6.0379 6.0379 6.2848 6.2848 9.7409 9.7409 13.1408 13.1408 13.2107 13.2107 13.7329 13.7329 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 ( 2755 PWs) bands (ev): -95.6032 -95.6032 -7.1714 -7.1714 3.0699 3.0699 5.9592 5.9592 6.2275 6.2275 10.1550 10.1550 11.7371 11.7371 11.7798 11.7798 13.7246 13.7246 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 ( 2761 PWs) bands (ev): -95.6032 -95.6032 -6.6345 -6.6345 1.3613 1.3613 5.9270 5.9270 6.2068 6.2068 9.8707 9.8707 10.6130 10.6130 10.6334 10.6334 13.8893 13.8893 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 ( 2770 PWs) bands (ev): -95.6032 -95.6032 -6.1924 -6.1924 0.3004 0.3004 5.9323 5.9323 6.2231 6.2231 9.6105 9.6105 9.9926 9.9926 9.9962 9.9962 13.9095 13.9095 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 ( 2737 PWs) bands (ev): -95.6033 -95.6033 -7.5589 -7.5589 4.9729 4.9729 6.0379 6.0379 6.2848 6.2848 9.7409 9.7409 13.1408 13.1409 13.2107 13.2107 13.7329 13.7329 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 ( 2742 PWs) bands (ev): -95.6033 -95.6033 -7.5125 -7.5125 5.1604 5.1604 5.7031 5.7031 5.9049 5.9049 10.2366 10.2366 11.9616 11.9616 13.9700 14.0102 14.0102 14.1134 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 ( 2761 PWs) bands (ev): -95.6033 -95.6033 -7.2061 -7.2061 3.6700 3.6700 5.4421 5.4421 5.8239 5.8239 10.6236 10.6236 11.0632 11.0632 13.3653 13.3653 13.5825 13.5825 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 ( 2751 PWs) bands (ev): -95.6032 -95.6032 -6.7102 -6.7102 1.9495 1.9495 5.3128 5.3128 5.6621 5.6621 9.7452 9.7452 11.0348 11.0348 12.1412 12.1412 14.2847 14.2847 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 ( 2755 PWs) bands (ev): -95.6032 -95.6032 -6.2116 -6.2116 0.6800 0.6800 5.2027 5.2027 5.5208 5.5208 9.3957 9.3957 10.8456 10.8456 11.0917 11.0917 14.5060 14.5060 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 ( 2753 PWs) bands (ev): -95.6032 -95.6032 -6.0436 -6.0436 0.3151 0.3151 4.8944 4.8944 5.8003 5.8003 9.4987 9.4987 10.4014 10.4014 10.9233 10.9233 14.5457 14.5457 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 ( 2767 PWs) bands (ev): -95.6032 -95.6032 -6.3631 -6.3631 1.0319 1.0319 4.7329 4.7329 6.1969 6.1969 9.9324 9.9324 10.2100 10.2100 11.3157 11.3157 14.5064 14.5064 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 ( 2764 PWs) bands (ev): -95.6032 -95.6032 -6.8921 -6.8921 2.4781 2.4781 4.8367 4.8367 6.4623 6.4623 10.4887 10.4887 10.6530 10.6530 11.9448 11.9448 14.0919 14.0919 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9946 0.9946 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.1283-0.1814 ( 2751 PWs) bands (ev): -95.6033 -95.6033 -7.3368 -7.3368 4.0492 4.0492 5.3322 5.3322 6.4425 6.4425 10.4397 10.4397 11.7390 11.7390 12.6627 12.6627 13.7437 13.7437 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9987 0.9987 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.2566-0.0907 ( 2755 PWs) bands (ev): -95.6032 -95.6032 -7.1714 -7.1714 3.0699 3.0699 5.9592 5.9592 6.2275 6.2275 10.1550 10.1550 11.7371 11.7371 11.7798 11.7798 13.7246 13.7246 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 ( 2761 PWs) bands (ev): -95.6033 -95.6033 -7.2061 -7.2061 3.6700 3.6700 5.4421 5.4421 5.8239 5.8239 10.6236 10.6236 11.0632 11.0632 13.3653 13.3653 13.5825 13.5825 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 ( 2738 PWs) bands (ev): -95.6032 -95.6032 -6.9881 -6.9881 3.6324 3.6324 4.8545 4.8545 5.0620 5.0620 9.2644 9.2644 12.5465 12.5465 12.5979 12.5979 14.4381 14.4381 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 ( 2761 PWs) bands (ev): -95.6032 -95.6032 -6.5671 -6.5671 2.4418 2.4418 4.5145 4.5145 4.7331 4.7331 8.4968 8.4968 12.4175 12.4175 13.3972 13.3972 14.0264 14.0264 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 ( 2753 PWs) bands (ev): -95.6032 -95.6032 -6.0846 -6.0846 1.2731 1.2731 3.9097 3.9097 4.6812 4.6812 8.4022 8.4022 12.7583 12.7583 12.9416 12.9416 14.2011 14.2011 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 ( 2751 PWs) bands (ev): -95.6032 -95.6032 -5.8144 -5.8144 0.7303 0.7303 3.3055 3.3055 4.9835 4.9835 8.6656 8.6656 11.8762 11.8762 12.8951 12.8951 15.7654 15.7654 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 ( 2751 PWs) bands (ev): -95.6032 -95.6032 -5.9813 -5.9813 1.0711 1.0711 3.0505 3.0505 5.5472 5.5472 9.1987 9.1987 11.0337 11.0337 12.9716 12.9716 15.3784 15.3784 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 ( 2748 PWs) bands (ev): -95.6032 -95.6032 -6.4376 -6.4376 1.8701 1.8701 3.4901 3.4901 6.1875 6.1875 9.9465 9.9465 10.4993 10.4993 12.7641 12.7641 14.4153 14.4153 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 ( 2764 PWs) bands (ev): -95.6032 -95.6032 -6.8921 -6.8921 2.4781 2.4781 4.8367 4.8367 6.4623 6.4623 10.4887 10.4887 10.6530 10.6530 11.9448 11.9448 14.0919 14.0919 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9946 0.9946 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.3849-0.1361 ( 2761 PWs) bands (ev): -95.6032 -95.6032 -6.6345 -6.6345 1.3613 1.3613 5.9270 5.9270 6.2068 6.2068 9.8707 9.8707 10.6130 10.6130 10.6334 10.6334 13.8893 13.8893 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 ( 2751 PWs) bands (ev): -95.6032 -95.6032 -6.7102 -6.7102 1.9495 1.9495 5.3128 5.3128 5.6621 5.6621 9.7452 9.7452 11.0348 11.0348 12.1412 12.1412 14.2847 14.2847 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 ( 2761 PWs) bands (ev): -95.6032 -95.6032 -6.5671 -6.5671 2.4418 2.4418 4.5145 4.5145 4.7331 4.7331 8.4968 8.4968 12.4175 12.4175 13.3972 13.3972 14.0264 14.0264 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 ( 2754 PWs) bands (ev): -95.6032 -95.6032 -6.2401 -6.2401 2.0759 2.0759 4.1149 4.1149 4.3099 4.3099 7.4396 7.4396 11.5048 11.5048 15.1009 15.1009 15.3582 15.3582 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 ( 2753 PWs) bands (ev): -95.6032 -95.6032 -5.8437 -5.8437 1.3892 1.3892 3.4994 3.4994 4.0900 4.0900 7.3319 7.3319 11.7354 11.7354 14.8329 14.8329 15.2214 15.2214 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 ( 2761 PWs) bands (ev): -95.6032 -95.6032 -5.5878 -5.5878 1.1768 1.1768 2.4276 2.4276 4.2806 4.2806 7.8015 7.8015 13.0814 13.0814 13.6658 13.6658 15.1046 15.1046 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 ( 2774 PWs) bands (ev): -95.6032 -95.6032 -5.6535 -5.6535 1.4728 1.4728 1.8305 1.8305 4.7990 4.7990 8.4275 8.4275 12.3240 12.3240 14.1041 14.1041 15.9727 15.9727 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 ( 2751 PWs) bands (ev): -95.6032 -95.6032 -5.9813 -5.9813 1.0711 1.0711 3.0505 3.0505 5.5472 5.5472 9.1987 9.1987 11.0337 11.0337 12.9716 12.9716 15.3784 15.3784 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 ( 2767 PWs) bands (ev): -95.6032 -95.6032 -6.3631 -6.3631 1.0319 1.0319 4.7329 4.7329 6.1969 6.1969 9.9324 9.9324 10.2100 10.2100 11.3157 11.3157 14.5064 14.5064 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 ( 2770 PWs) bands (ev): -95.6032 -95.6032 -6.1924 -6.1924 0.3004 0.3004 5.9323 5.9323 6.2231 6.2231 9.6105 9.6105 9.9926 9.9926 9.9962 9.9962 13.9095 13.9095 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 ( 2755 PWs) bands (ev): -95.6032 -95.6032 -6.2116 -6.2116 0.6800 0.6800 5.2027 5.2027 5.5208 5.5208 9.3957 9.3957 10.8456 10.8456 11.0917 11.0917 14.5060 14.5060 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 ( 2753 PWs) bands (ev): -95.6032 -95.6032 -6.0846 -6.0846 1.2731 1.2731 3.9097 3.9097 4.6812 4.6812 8.4022 8.4022 12.7583 12.7583 12.9416 12.9416 14.2011 14.2011 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 ( 2753 PWs) bands (ev): -95.6032 -95.6032 -5.8437 -5.8437 1.3892 1.3892 3.4994 3.4994 4.0900 4.0900 7.3319 7.3319 11.7354 11.7354 14.8329 14.8329 15.2214 15.2214 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 ( 2758 PWs) bands (ev): -95.6032 -95.6032 -5.5931 -5.5931 0.9460 0.9460 3.7042 3.7042 3.8927 3.8927 6.5834 6.5834 10.9705 10.9705 15.8514 15.8514 16.0415 16.0415 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0243 0.0243 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.5132-0.7258 ( 2774 PWs) bands (ev): -95.6032 -95.6032 -5.4852 -5.4852 0.8929 0.8929 3.1189 3.1189 3.8767 3.8767 6.9773 6.9773 11.4814 11.4814 15.2638 15.2638 15.8584 15.8584 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 ( 2761 PWs) bands (ev): -95.6032 -95.6032 -5.5878 -5.5878 1.1768 1.1768 2.4276 2.4276 4.2806 4.2806 7.8015 7.8015 13.0814 13.0814 13.6658 13.6658 15.1046 15.1047 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 ( 2751 PWs) bands (ev): -95.6032 -95.6032 -5.8144 -5.8144 0.7303 0.7303 3.3055 3.3055 4.9835 4.9835 8.6656 8.6656 11.8762 11.8762 12.8951 12.8951 15.7654 15.7654 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 ( 2753 PWs) bands (ev): -95.6032 -95.6032 -6.0436 -6.0436 0.3151 0.3151 4.8944 4.8944 5.8003 5.8003 9.4987 9.4987 10.4014 10.4014 10.9233 10.9233 14.5457 14.5457 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 ( 2761 PWs) bands (ev): -95.6033 -95.6033 -7.2061 -7.2061 3.6700 3.6700 5.4421 5.4421 5.8239 5.8239 10.6236 10.6236 11.0632 11.0632 13.3653 13.3653 13.5825 13.5825 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 ( 2751 PWs) bands (ev): -95.6033 -95.6033 -7.3368 -7.3368 4.0492 4.0492 5.3322 5.3322 6.4425 6.4425 10.4397 10.4397 11.7390 11.7390 12.6627 12.6627 13.7437 13.7437 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9987 0.9987 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1111 0.1925 0.2722 ( 2764 PWs) bands (ev): -95.6032 -95.6032 -6.8408 -6.8408 2.8033 2.8033 4.4490 4.4490 5.7992 5.7992 9.6799 9.6799 11.6313 11.6313 13.2544 13.2544 13.3701 13.3701 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 ( 2754 PWs) bands (ev): -95.6032 -95.6032 -6.3420 -6.3420 1.5951 1.5951 3.9089 3.9089 5.4523 5.4523 9.4860 9.4860 11.0445 11.0445 13.0341 13.0341 14.4369 14.4369 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 ( 2763 PWs) bands (ev): -95.6032 -95.6032 -5.9406 -5.9406 0.7127 0.7127 3.7929 3.7929 5.0484 5.0484 9.7390 9.7390 10.3474 10.3474 12.8414 12.8414 15.3622 15.3622 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 ( 2751 PWs) bands (ev): -95.6032 -95.6032 -6.7102 -6.7102 1.9495 1.9495 5.3128 5.3128 5.6621 5.6621 9.7452 9.7452 11.0348 11.0348 12.1412 12.1412 14.2847 14.2847 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 ( 2764 PWs) bands (ev): -95.6032 -95.6032 -6.8921 -6.8921 2.4781 2.4781 4.8367 4.8367 6.4623 6.4623 10.4887 10.4887 10.6530 10.6530 11.9448 11.9448 14.0919 14.0919 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9946 0.9946 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1111 0.3208 0.0907 ( 2764 PWs) bands (ev): -95.6032 -95.6032 -6.8408 -6.8408 2.8033 2.8033 4.4490 4.4490 5.7992 5.7992 9.6799 9.6799 11.6313 11.6313 13.2544 13.2544 13.3701 13.3701 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 ( 2761 PWs) bands (ev): -95.6032 -95.6032 -6.5671 -6.5671 2.4418 2.4418 4.5145 4.5145 4.7331 4.7331 8.4968 8.4968 12.4175 12.4175 13.3972 13.3972 14.0264 14.0264 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 ( 2760 PWs) bands (ev): -95.6032 -95.6032 -6.1478 -6.1478 1.7961 1.7961 3.6675 3.6675 4.3905 4.3905 8.2662 8.2662 12.5190 12.5190 13.0462 13.0462 15.1524 15.1524 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 ( 2746 PWs) bands (ev): -95.6032 -95.6032 -5.7593 -5.7593 1.2428 1.2428 2.9553 2.9553 4.0260 4.0260 8.7512 8.7512 12.1359 12.1359 13.5824 13.5824 15.3547 15.3547 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 ( 2752 PWs) bands (ev): -95.6032 -95.6032 -5.6532 -5.6532 1.1629 1.1629 2.4377 2.4377 4.2092 4.2092 9.3861 9.3861 11.2242 11.2242 14.5353 14.5353 15.9106 15.9106 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 ( 2747 PWs) bands (ev): -95.6032 -95.6032 -5.9139 -5.9139 1.4143 1.4143 2.6681 2.6681 4.7950 4.7950 9.9801 9.9801 10.4616 10.4616 14.3834 14.3834 14.7236 14.7236 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 ( 2754 PWs) bands (ev): -95.6032 -95.6032 -6.3420 -6.3420 1.5951 1.5951 3.9089 3.9089 5.4523 5.4523 9.4860 9.4860 11.0445 11.0445 13.0341 13.0341 14.4369 14.4369 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 ( 2755 PWs) bands (ev): -95.6032 -95.6032 -6.2116 -6.2116 0.6800 0.6800 5.2027 5.2027 5.5208 5.5208 9.3957 9.3957 10.8456 10.8456 11.0917 11.0917 14.5060 14.5060 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 ( 2767 PWs) bands (ev): -95.6032 -95.6032 -6.3631 -6.3631 1.0319 1.0319 4.7329 4.7329 6.1969 6.1969 9.9324 9.9324 10.2100 10.2100 11.3157 11.3157 14.5064 14.5064 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 ( 2754 PWs) bands (ev): -95.6032 -95.6032 -6.3420 -6.3420 1.5951 1.5951 3.9089 3.9089 5.4523 5.4523 9.4860 9.4860 11.0445 11.0445 13.0341 13.0341 14.4369 14.4369 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 ( 2760 PWs) bands (ev): -95.6032 -95.6032 -6.1478 -6.1478 1.7961 1.7961 3.6675 3.6675 4.3905 4.3905 8.2662 8.2662 12.5190 12.5190 13.0462 13.0462 15.1524 15.1524 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 ( 2753 PWs) bands (ev): -95.6032 -95.6032 -5.8437 -5.8437 1.3892 1.3892 3.4994 3.4994 4.0900 4.0900 7.3319 7.3319 11.7354 11.7354 14.8329 14.8329 15.2214 15.2214 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 ( 2749 PWs) bands (ev): -95.6032 -95.6032 -5.5699 -5.5699 1.1148 1.1148 3.2171 3.2171 3.4455 3.4455 7.6491 7.6491 12.0358 12.0358 14.0588 14.0588 16.1674 16.1674 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 ( 2767 PWs) bands (ev): -95.6032 -95.6032 -5.4923 -5.4923 1.3517 1.3517 2.2200 2.2200 3.5887 3.5887 8.5146 8.5146 12.7487 12.7487 13.4344 13.4344 16.1682 16.1682 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 ( 2752 PWs) bands (ev): -95.6032 -95.6032 -5.6532 -5.6532 1.1629 1.1629 2.4377 2.4377 4.2092 4.2092 9.3861 9.3861 11.2242 11.2242 14.5353 14.5353 15.9106 15.9106 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 ( 2763 PWs) bands (ev): -95.6032 -95.6032 -5.9406 -5.9406 0.7127 0.7127 3.7929 3.7929 5.0484 5.0484 9.7390 9.7390 10.3474 10.3474 12.8414 12.8414 15.3622 15.3623 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 ( 2753 PWs) bands (ev): -95.6032 -95.6032 -6.0436 -6.0436 0.3151 0.3151 4.8944 4.8944 5.8003 5.8003 9.4987 9.4987 10.4014 10.4014 10.9233 10.9233 14.5457 14.5457 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 ( 2763 PWs) bands (ev): -95.6032 -95.6032 -5.9406 -5.9406 0.7127 0.7127 3.7929 3.7929 5.0484 5.0484 9.7390 9.7390 10.3474 10.3474 12.8414 12.8414 15.3622 15.3622 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 ( 2746 PWs) bands (ev): -95.6032 -95.6032 -5.7593 -5.7593 1.2428 1.2428 2.9553 2.9553 4.0260 4.0260 8.7512 8.7512 12.1359 12.1359 13.5824 13.5824 15.3547 15.3547 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 ( 2749 PWs) bands (ev): -95.6032 -95.6032 -5.5699 -5.5699 1.1148 1.1148 3.2171 3.2171 3.4455 3.4455 7.6491 7.6491 12.0358 12.0358 14.0588 14.0588 16.1674 16.1674 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 ( 2774 PWs) bands (ev): -95.6032 -95.6032 -5.4852 -5.4852 0.8929 0.8929 3.1189 3.1189 3.8767 3.8767 6.9773 6.9773 11.4814 11.4814 15.2638 15.2638 15.8584 15.8584 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 ( 2753 PWs) bands (ev): -95.6032 -95.6032 -6.0846 -6.0846 1.2731 1.2731 3.9097 3.9097 4.6812 4.6812 8.4022 8.4022 12.7583 12.7583 12.9416 12.9416 14.2011 14.2011 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 ( 2754 PWs) bands (ev): -95.6032 -95.6032 -6.3420 -6.3420 1.5951 1.5951 3.9089 3.9089 5.4523 5.4523 9.4860 9.4860 11.0445 11.0445 13.0341 13.0341 14.4369 14.4369 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 ( 2748 PWs) bands (ev): -95.6032 -95.6032 -6.4376 -6.4376 1.8701 1.8701 3.4901 3.4901 6.1875 6.1875 9.9465 9.9465 10.4993 10.4993 12.7641 12.7641 14.4153 14.4153 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 ( 2746 PWs) bands (ev): -95.6032 -95.6032 -5.7593 -5.7593 1.2428 1.2428 2.9553 2.9553 4.0260 4.0260 8.7512 8.7512 12.1359 12.1359 13.5824 13.5824 15.3546 15.3547 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 ( 2751 PWs) bands (ev): -95.6032 -95.6032 -5.5232 -5.5232 1.5559 1.5559 2.2230 2.2230 3.1952 3.1952 9.8796 9.8796 11.1606 11.1606 14.5169 14.5169 15.8820 15.8820 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 ( 2751 PWs) bands (ev): -95.6032 -95.6032 -5.8144 -5.8144 0.7303 0.7303 3.3055 3.3055 4.9835 4.9835 8.6656 8.6656 11.8762 11.8762 12.8951 12.8951 15.7654 15.7654 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 ( 2763 PWs) bands (ev): -95.6032 -95.6032 -5.9406 -5.9406 0.7127 0.7127 3.7929 3.7929 5.0484 5.0484 9.7390 9.7390 10.3474 10.3474 12.8414 12.8414 15.3622 15.3623 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 ( 2751 PWs) bands (ev): -95.6032 -95.6032 -5.9813 -5.9813 1.0711 1.0711 3.0505 3.0505 5.5472 5.5472 9.1987 9.1987 11.0337 11.0337 12.9716 12.9716 15.3784 15.3784 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 ( 2747 PWs) bands (ev): -95.6032 -95.6032 -5.9139 -5.9139 1.4143 1.4143 2.6681 2.6681 4.7950 4.7950 9.9801 9.9801 10.4616 10.4616 14.3834 14.3834 14.7236 14.7236 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 ( 2746 PWs) bands (ev): -95.6032 -95.6032 -5.7593 -5.7593 1.2428 1.2428 2.9553 2.9553 4.0260 4.0260 8.7512 8.7512 12.1359 12.1359 13.5824 13.5824 15.3546 15.3547 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 ( 2761 PWs) bands (ev): -95.6032 -95.6032 -5.5878 -5.5878 1.1768 1.1768 2.4276 2.4276 4.2806 4.2806 7.8015 7.8015 13.0814 13.0814 13.6658 13.6658 15.1046 15.1046 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 ( 2767 PWs) bands (ev): -95.6032 -95.6032 -5.4923 -5.4923 1.3517 1.3517 2.2200 2.2200 3.5887 3.5887 8.5146 8.5146 12.7487 12.7487 13.4344 13.4344 16.1682 16.1682 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 ( 2751 PWs) bands (ev): -95.6032 -95.6032 -5.5232 -5.5232 1.5559 1.5559 2.2230 2.2230 3.1952 3.1952 9.8796 9.8796 11.1606 11.1606 14.5169 14.5169 15.8820 15.8820 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 ( 2752 PWs) bands (ev): -95.6032 -95.6032 -5.6532 -5.6532 1.1629 1.1629 2.4377 2.4377 4.2092 4.2092 9.3861 9.3861 11.2242 11.2242 14.5353 14.5353 15.9106 15.9106 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 ( 2774 PWs) bands (ev): -95.6032 -95.6032 -5.6535 -5.6535 1.4728 1.4728 1.8305 1.8305 4.7990 4.7990 8.4275 8.4275 12.3240 12.3240 14.1041 14.1041 15.9727 15.9727 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 ( 2752 PWs) bands (ev): -95.6032 -95.6032 -5.6532 -5.6532 1.1629 1.1629 2.4377 2.4377 4.2092 4.2092 9.3861 9.3861 11.2242 11.2242 14.5353 14.5353 15.9106 15.9106 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 6.5332 ev ! total energy = -50.29792518 Ry Harris-Foulkes estimate = -50.29792517 Ry estimated scf accuracy < 1.0E-09 Ry The total energy is the sum of the following terms: one-electron contribution = -15.66061227 Ry hartree contribution = 7.60385490 Ry xc contribution = -12.07598432 Ry ewald contribution = -30.16517905 Ry smearing contrib. (-TS) = -0.00000443 Ry convergence has been achieved in 6 iterations Writing output data file BeSe.save init_run : 0.77s CPU 0.84s WALL ( 1 calls) electrons : 14.89s CPU 15.31s WALL ( 1 calls) Called by init_run: wfcinit : 0.65s CPU 0.68s WALL ( 1 calls) potinit : 0.02s CPU 0.02s WALL ( 1 calls) Called by electrons: c_bands : 12.54s CPU 12.86s WALL ( 7 calls) sum_band : 2.20s CPU 2.25s WALL ( 7 calls) v_of_rho : 0.04s CPU 0.05s WALL ( 7 calls) v_h : 0.00s CPU 0.00s WALL ( 7 calls) v_xc : 0.04s CPU 0.04s WALL ( 7 calls) newd : 0.06s CPU 0.07s WALL ( 7 calls) mix_rho : 0.02s CPU 0.02s WALL ( 7 calls) Called by c_bands: init_us_2 : 0.04s CPU 0.03s WALL ( 1275 calls) cegterg : 12.30s CPU 12.50s WALL ( 595 calls) Called by sum_band: sum_band:bec : 0.06s CPU 0.08s WALL ( 595 calls) addusdens : 0.08s CPU 0.08s WALL ( 7 calls) Called by *egterg: h_psi : 9.37s CPU 9.34s WALL ( 2103 calls) s_psi : 0.07s CPU 0.08s WALL ( 2103 calls) g_psi : 0.00s CPU 0.02s WALL ( 1423 calls) cdiaghg : 2.79s CPU 2.94s WALL ( 1933 calls) cegterg:over : 0.20s CPU 0.21s WALL ( 1423 calls) cegterg:upda : 0.14s CPU 0.18s WALL ( 1423 calls) cegterg:last : 0.07s CPU 0.09s WALL ( 595 calls) cdiaghg:chol : 0.16s CPU 0.18s WALL ( 1933 calls) cdiaghg:inve : 0.02s CPU 0.04s WALL ( 1933 calls) cdiaghg:para : 0.24s CPU 0.23s WALL ( 3866 calls) Called by h_psi: h_psi:vloc : 9.11s CPU 9.09s WALL ( 2103 calls) h_psi:vnl : 0.26s CPU 0.24s WALL ( 2103 calls) add_vuspsi : 0.10s CPU 0.09s WALL ( 2103 calls) General routines calbec : 0.22s CPU 0.20s WALL ( 2698 calls) fft : 0.06s CPU 0.08s WALL ( 211 calls) ffts : 0.02s CPU 0.01s WALL ( 56 calls) fftw : 9.88s CPU 9.88s WALL ( 129568 calls) interpolate : 0.04s CPU 0.03s WALL ( 56 calls) Parallel routines fft_scatter : 3.63s CPU 3.57s WALL ( 129835 calls) PWSCF : 17.52s CPU 19.40s WALL This run was terminated on: 14:24: 1 3Jan2017 =------------------------------------------------------------------------------= JOB DONE. =------------------------------------------------------------------------------=