Program PWSCF v.5.3.0 (svn rev. 11974) starts on 5Jan2017 at 17: 8: 1 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 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 14 7 2 216 72 15 Max 15 8 3 220 80 20 Sum 511 253 91 7799 2733 609 Message from routine sym_rho_init: likely internal error: no G-vectors found bravais-lattice index = 14 lattice parameter (alat) = 4.8015 a.u. unit-cell volume = 78.2739 (a.u.)^3 number of atoms/cell = 1 number of atomic types = 1 number of electrons = 4.00 number of Kohn-Sham states= 12 kinetic-energy cutoff = 41.0000 Ry charge density cutoff = 327.0000 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)= 4.801504 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 C read from file: /users/gautes/Pseudo/C.rel-pbe-n-rrkjus_psl.1.0.0.UPF MD5 check sum: de79cff2a1a990998107dfc0a7a38bf3 Pseudo is Ultrasoft + core correction, Zval = 4.0 Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9656 Using radial grid of 1073 points, 6 beta functions with: l(1) = 0 l(2) = 0 l(3) = 1 l(4) = 1 l(5) = 1 l(6) = 1 Q(r) pseudized with 0 coefficients atomic species valence mass pseudopotential C 4.00 12.01070 C( 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= 189 Fermi-Dirac smearing, width (Ry)= 0.0010 cart. coord. in units 2pi/alat k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0005787 k( 2) = ( 0.0000000 0.0000000 0.1020621), wk = 0.0011574 k( 3) = ( 0.0000000 0.0000000 0.2041241), wk = 0.0011574 k( 4) = ( 0.0000000 0.0000000 0.3061862), wk = 0.0011574 k( 5) = ( 0.0000000 0.0000000 0.4082483), wk = 0.0011574 k( 6) = ( 0.0000000 0.0000000 0.5103104), wk = 0.0011574 k( 7) = ( 0.0000000 0.0000000 -0.6123724), wk = 0.0005787 k( 8) = ( 0.0000000 0.0962250 -0.0340207), wk = 0.0034722 k( 9) = ( 0.0000000 0.0962250 0.0680414), wk = 0.0034722 k( 10) = ( 0.0000000 0.0962250 0.1701035), wk = 0.0034722 k( 11) = ( 0.0000000 0.0962250 0.2721655), wk = 0.0034722 k( 12) = ( 0.0000000 0.0962250 0.3742276), wk = 0.0034722 k( 13) = ( 0.0000000 0.0962250 0.4762897), wk = 0.0034722 k( 14) = ( 0.0000000 0.0962250 -0.6463931), wk = 0.0034722 k( 15) = ( 0.0000000 0.0962250 -0.5443311), wk = 0.0034722 k( 16) = ( 0.0000000 0.0962250 -0.4422690), wk = 0.0034722 k( 17) = ( 0.0000000 0.0962250 -0.3402069), wk = 0.0034722 k( 18) = ( 0.0000000 0.0962250 -0.2381448), wk = 0.0034722 k( 19) = ( 0.0000000 0.0962250 -0.1360828), wk = 0.0034722 k( 20) = ( 0.0000000 0.1924501 -0.0680414), wk = 0.0034722 k( 21) = ( 0.0000000 0.1924501 0.0340207), wk = 0.0034722 k( 22) = ( 0.0000000 0.1924501 0.1360828), wk = 0.0034722 k( 23) = ( 0.0000000 0.1924501 0.2381448), wk = 0.0034722 k( 24) = ( 0.0000000 0.1924501 0.3402069), wk = 0.0034722 k( 25) = ( 0.0000000 0.1924501 0.4422690), wk = 0.0034722 k( 26) = ( 0.0000000 0.1924501 -0.6804138), wk = 0.0034722 k( 27) = ( 0.0000000 0.1924501 -0.5783517), wk = 0.0034722 k( 28) = ( 0.0000000 0.1924501 -0.4762897), wk = 0.0034722 k( 29) = ( 0.0000000 0.1924501 -0.3742276), wk = 0.0034722 k( 30) = ( 0.0000000 0.1924501 -0.2721655), wk = 0.0034722 k( 31) = ( 0.0000000 0.1924501 -0.1701035), wk = 0.0034722 k( 32) = ( 0.0000000 0.2886751 -0.1020621), wk = 0.0034722 k( 33) = ( 0.0000000 0.2886751 -0.0000000), wk = 0.0034722 k( 34) = ( 0.0000000 0.2886751 0.1020621), wk = 0.0034722 k( 35) = ( 0.0000000 0.2886751 0.2041241), wk = 0.0034722 k( 36) = ( 0.0000000 0.2886751 0.3061862), wk = 0.0034722 k( 37) = ( 0.0000000 0.2886751 0.4082483), wk = 0.0034722 k( 38) = ( 0.0000000 0.2886751 -0.7144345), wk = 0.0034722 k( 39) = ( 0.0000000 0.2886751 -0.6123724), wk = 0.0034722 k( 40) = ( 0.0000000 0.2886751 -0.5103104), wk = 0.0034722 k( 41) = ( 0.0000000 0.2886751 -0.4082483), wk = 0.0034722 k( 42) = ( 0.0000000 0.2886751 -0.3061862), wk = 0.0034722 k( 43) = ( 0.0000000 0.2886751 -0.2041241), wk = 0.0034722 k( 44) = ( 0.0000000 0.3849002 -0.1360828), wk = 0.0034722 k( 45) = ( 0.0000000 0.3849002 -0.0340207), wk = 0.0034722 k( 46) = ( 0.0000000 0.3849002 0.0680414), wk = 0.0034722 k( 47) = ( 0.0000000 0.3849002 0.1701035), wk = 0.0034722 k( 48) = ( 0.0000000 0.3849002 0.2721655), wk = 0.0034722 k( 49) = ( 0.0000000 0.3849002 0.3742276), wk = 0.0034722 k( 50) = ( 0.0000000 0.3849002 -0.7484552), wk = 0.0034722 k( 51) = ( 0.0000000 0.3849002 -0.6463931), wk = 0.0034722 k( 52) = ( 0.0000000 0.3849002 -0.5443311), wk = 0.0034722 k( 53) = ( 0.0000000 0.3849002 -0.4422690), wk = 0.0034722 k( 54) = ( 0.0000000 0.3849002 -0.3402069), wk = 0.0034722 k( 55) = ( 0.0000000 0.3849002 -0.2381448), wk = 0.0034722 k( 56) = ( 0.0000000 0.4811252 -0.1701035), wk = 0.0034722 k( 57) = ( 0.0000000 0.4811252 -0.0680414), wk = 0.0034722 k( 58) = ( 0.0000000 0.4811252 0.0340207), wk = 0.0034722 k( 59) = ( 0.0000000 0.4811252 0.1360828), wk = 0.0034722 k( 60) = ( 0.0000000 0.4811252 0.2381448), wk = 0.0034722 k( 61) = ( 0.0000000 0.4811252 0.3402069), wk = 0.0034722 k( 62) = ( 0.0000000 0.4811252 -0.7824759), wk = 0.0034722 k( 63) = ( 0.0000000 0.4811252 -0.6804138), wk = 0.0034722 k( 64) = ( 0.0000000 0.4811252 -0.5783517), wk = 0.0034722 k( 65) = ( 0.0000000 0.4811252 -0.4762897), wk = 0.0034722 k( 66) = ( 0.0000000 0.4811252 -0.3742276), wk = 0.0034722 k( 67) = ( 0.0000000 0.4811252 -0.2721655), wk = 0.0034722 k( 68) = ( 0.0000000 -0.5773503 0.2041241), wk = 0.0017361 k( 69) = ( 0.0000000 -0.5773503 0.3061862), wk = 0.0034722 k( 70) = ( 0.0000000 -0.5773503 0.4082483), wk = 0.0034722 k( 71) = ( 0.0000000 -0.5773503 0.5103104), wk = 0.0034722 k( 72) = ( 0.0000000 -0.5773503 0.6123724), wk = 0.0034722 k( 73) = ( 0.0000000 -0.5773503 0.7144345), wk = 0.0034722 k( 74) = ( 0.0000000 -0.5773503 -0.4082483), wk = 0.0017361 k( 75) = ( 0.0833333 0.1443376 -0.1020621), wk = 0.0069444 k( 76) = ( 0.0833333 0.1443376 -0.0000000), wk = 0.0034722 k( 77) = ( 0.0833333 0.1443376 0.2041241), wk = 0.0069444 k( 78) = ( 0.0833333 0.1443376 0.3061862), wk = 0.0069444 k( 79) = ( 0.0833333 0.1443376 0.4082483), wk = 0.0069444 k( 80) = ( 0.0833333 0.1443376 -0.7144345), wk = 0.0069444 k( 81) = ( 0.0833333 0.1443376 -0.6123724), wk = 0.0034722 k( 82) = ( 0.0833333 0.2405626 -0.1360828), wk = 0.0069444 k( 83) = ( 0.0833333 0.2405626 -0.0340207), wk = 0.0069444 k( 84) = ( 0.0833333 0.2405626 0.0680414), wk = 0.0069444 k( 85) = ( 0.0833333 0.2405626 0.1701035), wk = 0.0069444 k( 86) = ( 0.0833333 0.2405626 0.2721655), wk = 0.0069444 k( 87) = ( 0.0833333 0.2405626 0.3742276), wk = 0.0069444 k( 88) = ( 0.0833333 0.2405626 -0.7484552), wk = 0.0069444 k( 89) = ( 0.0833333 0.2405626 -0.6463931), wk = 0.0069444 k( 90) = ( 0.0833333 0.2405626 -0.5443311), wk = 0.0069444 k( 91) = ( 0.0833333 0.2405626 -0.4422690), wk = 0.0069444 k( 92) = ( 0.0833333 0.2405626 -0.3402069), wk = 0.0069444 k( 93) = ( 0.0833333 0.2405626 -0.2381448), wk = 0.0069444 k( 94) = ( 0.0833333 0.3367877 -0.1701035), wk = 0.0069444 k( 95) = ( 0.0833333 0.3367877 -0.0680414), wk = 0.0069444 k( 96) = ( 0.0833333 0.3367877 0.0340207), wk = 0.0069444 k( 97) = ( 0.0833333 0.3367877 0.1360828), wk = 0.0069444 k( 98) = ( 0.0833333 0.3367877 0.2381448), wk = 0.0069444 k( 99) = ( 0.0833333 0.3367877 0.3402069), wk = 0.0069444 k( 100) = ( 0.0833333 0.3367877 -0.7824759), wk = 0.0069444 k( 101) = ( 0.0833333 0.3367877 -0.6804138), wk = 0.0069444 k( 102) = ( 0.0833333 0.3367877 -0.5783517), wk = 0.0069444 k( 103) = ( 0.0833333 0.3367877 -0.4762897), wk = 0.0069444 k( 104) = ( 0.0833333 0.3367877 -0.3742276), wk = 0.0069444 k( 105) = ( 0.0833333 0.3367877 -0.2721655), wk = 0.0069444 k( 106) = ( 0.0833333 0.4330127 -0.2041241), wk = 0.0069444 k( 107) = ( 0.0833333 0.4330127 -0.1020621), wk = 0.0069444 k( 108) = ( 0.0833333 0.4330127 -0.0000000), wk = 0.0069444 k( 109) = ( 0.0833333 0.4330127 0.1020621), wk = 0.0069444 k( 110) = ( 0.0833333 0.4330127 0.2041241), wk = 0.0069444 k( 111) = ( 0.0833333 0.4330127 0.3061862), wk = 0.0069444 k( 112) = ( 0.0833333 0.4330127 -0.8164966), wk = 0.0069444 k( 113) = ( 0.0833333 0.4330127 -0.7144345), wk = 0.0069444 k( 114) = ( 0.0833333 0.4330127 -0.6123724), wk = 0.0069444 k( 115) = ( 0.0833333 0.4330127 -0.5103104), wk = 0.0069444 k( 116) = ( 0.0833333 0.4330127 -0.4082483), wk = 0.0069444 k( 117) = ( 0.0833333 0.4330127 -0.3061862), wk = 0.0069444 k( 118) = ( 0.0833333 -0.6254628 0.1701035), wk = 0.0069444 k( 119) = ( 0.0833333 -0.6254628 0.2721655), wk = 0.0069444 k( 120) = ( 0.0833333 -0.6254628 0.3742276), wk = 0.0069444 k( 121) = ( 0.0833333 -0.6254628 0.4762897), wk = 0.0069444 k( 122) = ( 0.0833333 -0.6254628 0.5783517), wk = 0.0069444 k( 123) = ( 0.0833333 -0.6254628 0.6804138), wk = 0.0069444 k( 124) = ( 0.0833333 -0.6254628 -0.4422690), wk = 0.0069444 k( 125) = ( 0.0833333 -0.6254628 -0.3402069), wk = 0.0069444 k( 126) = ( 0.0833333 -0.6254628 -0.2381448), wk = 0.0069444 k( 127) = ( 0.0833333 -0.6254628 -0.1360828), wk = 0.0069444 k( 128) = ( 0.0833333 -0.6254628 -0.0340207), wk = 0.0069444 k( 129) = ( 0.0833333 -0.6254628 0.0680414), wk = 0.0069444 k( 130) = ( 0.1666667 0.2886751 -0.2041241), wk = 0.0069444 k( 131) = ( 0.1666667 0.2886751 -0.1020621), wk = 0.0069444 k( 132) = ( 0.1666667 0.2886751 -0.0000000), wk = 0.0034722 k( 133) = ( 0.1666667 0.2886751 0.3061862), wk = 0.0069444 k( 134) = ( 0.1666667 0.2886751 -0.8164966), wk = 0.0069444 k( 135) = ( 0.1666667 0.2886751 -0.7144345), wk = 0.0069444 k( 136) = ( 0.1666667 0.2886751 -0.6123724), wk = 0.0034722 k( 137) = ( 0.1666667 0.3849002 -0.2381448), wk = 0.0069444 k( 138) = ( 0.1666667 0.3849002 -0.1360828), wk = 0.0069444 k( 139) = ( 0.1666667 0.3849002 -0.0340207), wk = 0.0069444 k( 140) = ( 0.1666667 0.3849002 0.0680414), wk = 0.0069444 k( 141) = ( 0.1666667 0.3849002 0.1701035), wk = 0.0069444 k( 142) = ( 0.1666667 0.3849002 0.2721655), wk = 0.0069444 k( 143) = ( 0.1666667 0.3849002 -0.8505173), wk = 0.0069444 k( 144) = ( 0.1666667 0.3849002 -0.7484552), wk = 0.0069444 k( 145) = ( 0.1666667 0.3849002 -0.6463931), wk = 0.0069444 k( 146) = ( 0.1666667 0.3849002 -0.5443311), wk = 0.0069444 k( 147) = ( 0.1666667 0.3849002 -0.4422690), wk = 0.0069444 k( 148) = ( 0.1666667 0.3849002 -0.3402069), wk = 0.0069444 k( 149) = ( 0.1666667 -0.6735753 0.1360828), wk = 0.0069444 k( 150) = ( 0.1666667 -0.6735753 0.2381448), wk = 0.0069444 k( 151) = ( 0.1666667 -0.6735753 0.3402069), wk = 0.0069444 k( 152) = ( 0.1666667 -0.6735753 0.4422690), wk = 0.0069444 k( 153) = ( 0.1666667 -0.6735753 0.5443311), wk = 0.0069444 k( 154) = ( 0.1666667 -0.6735753 0.6463931), wk = 0.0069444 k( 155) = ( 0.1666667 -0.6735753 -0.4762897), wk = 0.0069444 k( 156) = ( 0.1666667 -0.6735753 -0.3742276), wk = 0.0069444 k( 157) = ( 0.1666667 -0.6735753 -0.2721655), wk = 0.0069444 k( 158) = ( 0.1666667 -0.6735753 -0.1701035), wk = 0.0069444 k( 159) = ( 0.1666667 -0.6735753 -0.0680414), wk = 0.0069444 k( 160) = ( 0.1666667 -0.6735753 0.0340207), wk = 0.0069444 k( 161) = ( 0.1666667 -0.5773503 0.1020621), wk = 0.0069444 k( 162) = ( 0.1666667 -0.5773503 0.2041241), wk = 0.0034722 k( 163) = ( 0.1666667 -0.5773503 0.4082483), wk = 0.0069444 k( 164) = ( 0.1666667 -0.5773503 0.5103104), wk = 0.0069444 k( 165) = ( 0.1666667 -0.5773503 0.6123724), wk = 0.0069444 k( 166) = ( 0.1666667 -0.5773503 -0.5103104), wk = 0.0069444 k( 167) = ( 0.1666667 -0.5773503 -0.4082483), wk = 0.0034722 k( 168) = ( 0.2500000 -0.7216878 0.1020621), wk = 0.0069444 k( 169) = ( 0.2500000 -0.7216878 0.2041241), wk = 0.0069444 k( 170) = ( 0.2500000 -0.7216878 0.3061862), wk = 0.0069444 k( 171) = ( 0.2500000 -0.7216878 0.4082483), wk = 0.0034722 k( 172) = ( 0.2500000 -0.7216878 -0.4082483), wk = 0.0069444 k( 173) = ( 0.2500000 -0.7216878 -0.3061862), wk = 0.0069444 k( 174) = ( 0.2500000 -0.7216878 -0.2041241), wk = 0.0034722 k( 175) = ( 0.2500000 -0.6254628 0.0680414), wk = 0.0069444 k( 176) = ( 0.2500000 -0.6254628 0.1701035), wk = 0.0069444 k( 177) = ( 0.2500000 -0.6254628 0.2721655), wk = 0.0069444 k( 178) = ( 0.2500000 -0.6254628 0.3742276), wk = 0.0069444 k( 179) = ( 0.2500000 -0.6254628 0.4762897), wk = 0.0069444 k( 180) = ( 0.2500000 -0.6254628 0.5783517), wk = 0.0069444 k( 181) = ( 0.2500000 -0.6254628 -0.5443311), wk = 0.0069444 k( 182) = ( 0.2500000 -0.6254628 -0.4422690), wk = 0.0069444 k( 183) = ( 0.2500000 -0.6254628 -0.3402069), wk = 0.0069444 k( 184) = ( 0.2500000 -0.6254628 -0.2381448), wk = 0.0069444 k( 185) = ( 0.2500000 -0.6254628 -0.1360828), wk = 0.0069444 k( 186) = ( 0.2500000 -0.6254628 -0.0340207), wk = 0.0069444 k( 187) = ( 0.3333333 -0.5773503 0.0000000), wk = 0.0034722 k( 188) = ( 0.3333333 -0.5773503 0.1020621), wk = 0.0069444 k( 189) = ( 0.3333333 -0.5773503 0.2041241), wk = 0.0034722 cryst. coord. k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0005787 k( 2) = ( 0.0000000 0.0000000 0.0833333), wk = 0.0011574 k( 3) = ( 0.0000000 0.0000000 0.1666667), wk = 0.0011574 k( 4) = ( 0.0000000 0.0000000 0.2500000), wk = 0.0011574 k( 5) = ( 0.0000000 0.0000000 0.3333333), wk = 0.0011574 k( 6) = ( 0.0000000 0.0000000 0.4166667), wk = 0.0011574 k( 7) = ( 0.0000000 0.0000000 -0.5000000), wk = 0.0005787 k( 8) = ( 0.0000000 0.0833333 -0.0000000), wk = 0.0034722 k( 9) = ( 0.0000000 0.0833333 0.0833333), wk = 0.0034722 k( 10) = ( 0.0000000 0.0833333 0.1666667), wk = 0.0034722 k( 11) = ( 0.0000000 0.0833333 0.2500000), wk = 0.0034722 k( 12) = ( 0.0000000 0.0833333 0.3333333), wk = 0.0034722 k( 13) = ( 0.0000000 0.0833333 0.4166667), wk = 0.0034722 k( 14) = ( 0.0000000 0.0833333 -0.5000000), wk = 0.0034722 k( 15) = ( 0.0000000 0.0833333 -0.4166667), wk = 0.0034722 k( 16) = ( 0.0000000 0.0833333 -0.3333333), wk = 0.0034722 k( 17) = ( 0.0000000 0.0833333 -0.2500000), wk = 0.0034722 k( 18) = ( 0.0000000 0.0833333 -0.1666667), wk = 0.0034722 k( 19) = ( 0.0000000 0.0833333 -0.0833333), wk = 0.0034722 k( 20) = ( 0.0000000 0.1666667 -0.0000000), wk = 0.0034722 k( 21) = ( 0.0000000 0.1666667 0.0833333), wk = 0.0034722 k( 22) = ( 0.0000000 0.1666667 0.1666667), wk = 0.0034722 k( 23) = ( 0.0000000 0.1666667 0.2500000), wk = 0.0034722 k( 24) = ( 0.0000000 0.1666667 0.3333333), wk = 0.0034722 k( 25) = ( 0.0000000 0.1666667 0.4166667), wk = 0.0034722 k( 26) = ( 0.0000000 0.1666667 -0.5000000), wk = 0.0034722 k( 27) = ( 0.0000000 0.1666667 -0.4166667), wk = 0.0034722 k( 28) = ( 0.0000000 0.1666667 -0.3333333), wk = 0.0034722 k( 29) = ( 0.0000000 0.1666667 -0.2500000), wk = 0.0034722 k( 30) = ( 0.0000000 0.1666667 -0.1666667), wk = 0.0034722 k( 31) = ( 0.0000000 0.1666667 -0.0833333), wk = 0.0034722 k( 32) = ( 0.0000000 0.2500000 0.0000000), wk = 0.0034722 k( 33) = ( 0.0000000 0.2500000 0.0833333), wk = 0.0034722 k( 34) = ( 0.0000000 0.2500000 0.1666667), wk = 0.0034722 k( 35) = ( 0.0000000 0.2500000 0.2500000), wk = 0.0034722 k( 36) = ( 0.0000000 0.2500000 0.3333333), wk = 0.0034722 k( 37) = ( 0.0000000 0.2500000 0.4166667), wk = 0.0034722 k( 38) = ( 0.0000000 0.2500000 -0.5000000), wk = 0.0034722 k( 39) = ( 0.0000000 0.2500000 -0.4166667), wk = 0.0034722 k( 40) = ( 0.0000000 0.2500000 -0.3333333), wk = 0.0034722 k( 41) = ( 0.0000000 0.2500000 -0.2500000), wk = 0.0034722 k( 42) = ( 0.0000000 0.2500000 -0.1666667), wk = 0.0034722 k( 43) = ( 0.0000000 0.2500000 -0.0833333), wk = 0.0034722 k( 44) = ( 0.0000000 0.3333333 -0.0000000), wk = 0.0034722 k( 45) = ( 0.0000000 0.3333333 0.0833333), wk = 0.0034722 k( 46) = ( 0.0000000 0.3333333 0.1666667), wk = 0.0034722 k( 47) = ( 0.0000000 0.3333333 0.2500000), wk = 0.0034722 k( 48) = ( 0.0000000 0.3333333 0.3333333), wk = 0.0034722 k( 49) = ( 0.0000000 0.3333333 0.4166667), wk = 0.0034722 k( 50) = ( 0.0000000 0.3333333 -0.5000000), wk = 0.0034722 k( 51) = ( 0.0000000 0.3333333 -0.4166667), wk = 0.0034722 k( 52) = ( 0.0000000 0.3333333 -0.3333333), wk = 0.0034722 k( 53) = ( 0.0000000 0.3333333 -0.2500000), wk = 0.0034722 k( 54) = ( 0.0000000 0.3333333 -0.1666667), wk = 0.0034722 k( 55) = ( 0.0000000 0.3333333 -0.0833333), wk = 0.0034722 k( 56) = ( 0.0000000 0.4166667 -0.0000000), wk = 0.0034722 k( 57) = ( 0.0000000 0.4166667 0.0833333), wk = 0.0034722 k( 58) = ( 0.0000000 0.4166667 0.1666667), wk = 0.0034722 k( 59) = ( 0.0000000 0.4166667 0.2500000), wk = 0.0034722 k( 60) = ( 0.0000000 0.4166667 0.3333333), wk = 0.0034722 k( 61) = ( 0.0000000 0.4166667 0.4166667), wk = 0.0034722 k( 62) = ( 0.0000000 0.4166667 -0.5000000), wk = 0.0034722 k( 63) = ( 0.0000000 0.4166667 -0.4166667), wk = 0.0034722 k( 64) = ( 0.0000000 0.4166667 -0.3333333), wk = 0.0034722 k( 65) = ( 0.0000000 0.4166667 -0.2500000), wk = 0.0034722 k( 66) = ( 0.0000000 0.4166667 -0.1666667), wk = 0.0034722 k( 67) = ( 0.0000000 0.4166667 -0.0833333), wk = 0.0034722 k( 68) = ( 0.0000000 -0.5000000 -0.0000000), wk = 0.0017361 k( 69) = ( 0.0000000 -0.5000000 0.0833333), wk = 0.0034722 k( 70) = ( 0.0000000 -0.5000000 0.1666667), wk = 0.0034722 k( 71) = ( 0.0000000 -0.5000000 0.2500000), wk = 0.0034722 k( 72) = ( 0.0000000 -0.5000000 0.3333333), wk = 0.0034722 k( 73) = ( 0.0000000 -0.5000000 0.4166667), wk = 0.0034722 k( 74) = ( 0.0000000 -0.5000000 -0.5000000), wk = 0.0017361 k( 75) = ( 0.0833333 0.1666667 0.0000000), wk = 0.0069444 k( 76) = ( 0.0833333 0.1666667 0.0833333), wk = 0.0034722 k( 77) = ( 0.0833333 0.1666667 0.2500000), wk = 0.0069444 k( 78) = ( 0.0833333 0.1666667 0.3333333), wk = 0.0069444 k( 79) = ( 0.0833333 0.1666667 0.4166667), wk = 0.0069444 k( 80) = ( 0.0833333 0.1666667 -0.5000000), wk = 0.0069444 k( 81) = ( 0.0833333 0.1666667 -0.4166667), wk = 0.0034722 k( 82) = ( 0.0833333 0.2500000 -0.0000000), wk = 0.0069444 k( 83) = ( 0.0833333 0.2500000 0.0833333), wk = 0.0069444 k( 84) = ( 0.0833333 0.2500000 0.1666667), wk = 0.0069444 k( 85) = ( 0.0833333 0.2500000 0.2500000), wk = 0.0069444 k( 86) = ( 0.0833333 0.2500000 0.3333333), wk = 0.0069444 k( 87) = ( 0.0833333 0.2500000 0.4166667), wk = 0.0069444 k( 88) = ( 0.0833333 0.2500000 -0.5000000), wk = 0.0069444 k( 89) = ( 0.0833333 0.2500000 -0.4166667), wk = 0.0069444 k( 90) = ( 0.0833333 0.2500000 -0.3333333), wk = 0.0069444 k( 91) = ( 0.0833333 0.2500000 -0.2500000), wk = 0.0069444 k( 92) = ( 0.0833333 0.2500000 -0.1666667), wk = 0.0069444 k( 93) = ( 0.0833333 0.2500000 -0.0833333), wk = 0.0069444 k( 94) = ( 0.0833333 0.3333333 -0.0000000), wk = 0.0069444 k( 95) = ( 0.0833333 0.3333333 0.0833333), wk = 0.0069444 k( 96) = ( 0.0833333 0.3333333 0.1666667), wk = 0.0069444 k( 97) = ( 0.0833333 0.3333333 0.2500000), wk = 0.0069444 k( 98) = ( 0.0833333 0.3333333 0.3333333), wk = 0.0069444 k( 99) = ( 0.0833333 0.3333333 0.4166667), wk = 0.0069444 k( 100) = ( 0.0833333 0.3333333 -0.5000000), wk = 0.0069444 k( 101) = ( 0.0833333 0.3333333 -0.4166667), wk = 0.0069444 k( 102) = ( 0.0833333 0.3333333 -0.3333333), wk = 0.0069444 k( 103) = ( 0.0833333 0.3333333 -0.2500000), wk = 0.0069444 k( 104) = ( 0.0833333 0.3333333 -0.1666667), wk = 0.0069444 k( 105) = ( 0.0833333 0.3333333 -0.0833333), wk = 0.0069444 k( 106) = ( 0.0833333 0.4166667 0.0000000), wk = 0.0069444 k( 107) = ( 0.0833333 0.4166667 0.0833333), wk = 0.0069444 k( 108) = ( 0.0833333 0.4166667 0.1666667), wk = 0.0069444 k( 109) = ( 0.0833333 0.4166667 0.2500000), wk = 0.0069444 k( 110) = ( 0.0833333 0.4166667 0.3333333), wk = 0.0069444 k( 111) = ( 0.0833333 0.4166667 0.4166667), wk = 0.0069444 k( 112) = ( 0.0833333 0.4166667 -0.5000000), wk = 0.0069444 k( 113) = ( 0.0833333 0.4166667 -0.4166667), wk = 0.0069444 k( 114) = ( 0.0833333 0.4166667 -0.3333333), wk = 0.0069444 k( 115) = ( 0.0833333 0.4166667 -0.2500000), wk = 0.0069444 k( 116) = ( 0.0833333 0.4166667 -0.1666667), wk = 0.0069444 k( 117) = ( 0.0833333 0.4166667 -0.0833333), wk = 0.0069444 k( 118) = ( 0.0833333 -0.5000000 0.0000000), wk = 0.0069444 k( 119) = ( 0.0833333 -0.5000000 0.0833333), wk = 0.0069444 k( 120) = ( 0.0833333 -0.5000000 0.1666667), wk = 0.0069444 k( 121) = ( 0.0833333 -0.5000000 0.2500000), wk = 0.0069444 k( 122) = ( 0.0833333 -0.5000000 0.3333333), wk = 0.0069444 k( 123) = ( 0.0833333 -0.5000000 0.4166667), wk = 0.0069444 k( 124) = ( 0.0833333 -0.5000000 -0.5000000), wk = 0.0069444 k( 125) = ( 0.0833333 -0.5000000 -0.4166667), wk = 0.0069444 k( 126) = ( 0.0833333 -0.5000000 -0.3333333), wk = 0.0069444 k( 127) = ( 0.0833333 -0.5000000 -0.2500000), wk = 0.0069444 k( 128) = ( 0.0833333 -0.5000000 -0.1666667), wk = 0.0069444 k( 129) = ( 0.0833333 -0.5000000 -0.0833333), wk = 0.0069444 k( 130) = ( 0.1666667 0.3333333 0.0000000), wk = 0.0069444 k( 131) = ( 0.1666667 0.3333333 0.0833333), wk = 0.0069444 k( 132) = ( 0.1666667 0.3333333 0.1666667), wk = 0.0034722 k( 133) = ( 0.1666667 0.3333333 0.4166667), wk = 0.0069444 k( 134) = ( 0.1666667 0.3333333 -0.5000000), wk = 0.0069444 k( 135) = ( 0.1666667 0.3333333 -0.4166667), wk = 0.0069444 k( 136) = ( 0.1666667 0.3333333 -0.3333333), wk = 0.0034722 k( 137) = ( 0.1666667 0.4166667 -0.0000000), wk = 0.0069444 k( 138) = ( 0.1666667 0.4166667 0.0833333), wk = 0.0069444 k( 139) = ( 0.1666667 0.4166667 0.1666667), wk = 0.0069444 k( 140) = ( 0.1666667 0.4166667 0.2500000), wk = 0.0069444 k( 141) = ( 0.1666667 0.4166667 0.3333333), wk = 0.0069444 k( 142) = ( 0.1666667 0.4166667 0.4166667), wk = 0.0069444 k( 143) = ( 0.1666667 0.4166667 -0.5000000), wk = 0.0069444 k( 144) = ( 0.1666667 0.4166667 -0.4166667), wk = 0.0069444 k( 145) = ( 0.1666667 0.4166667 -0.3333333), wk = 0.0069444 k( 146) = ( 0.1666667 0.4166667 -0.2500000), wk = 0.0069444 k( 147) = ( 0.1666667 0.4166667 -0.1666667), wk = 0.0069444 k( 148) = ( 0.1666667 0.4166667 -0.0833333), wk = 0.0069444 k( 149) = ( 0.1666667 -0.5000000 0.0000000), wk = 0.0069444 k( 150) = ( 0.1666667 -0.5000000 0.0833333), wk = 0.0069444 k( 151) = ( 0.1666667 -0.5000000 0.1666667), wk = 0.0069444 k( 152) = ( 0.1666667 -0.5000000 0.2500000), wk = 0.0069444 k( 153) = ( 0.1666667 -0.5000000 0.3333333), wk = 0.0069444 k( 154) = ( 0.1666667 -0.5000000 0.4166667), wk = 0.0069444 k( 155) = ( 0.1666667 -0.5000000 -0.5000000), wk = 0.0069444 k( 156) = ( 0.1666667 -0.5000000 -0.4166667), wk = 0.0069444 k( 157) = ( 0.1666667 -0.5000000 -0.3333333), wk = 0.0069444 k( 158) = ( 0.1666667 -0.5000000 -0.2500000), wk = 0.0069444 k( 159) = ( 0.1666667 -0.5000000 -0.1666667), wk = 0.0069444 k( 160) = ( 0.1666667 -0.5000000 -0.0833333), wk = 0.0069444 k( 161) = ( 0.1666667 -0.4166667 0.0000000), wk = 0.0069444 k( 162) = ( 0.1666667 -0.4166667 0.0833333), wk = 0.0034722 k( 163) = ( 0.1666667 -0.4166667 0.2500000), wk = 0.0069444 k( 164) = ( 0.1666667 -0.4166667 0.3333333), wk = 0.0069444 k( 165) = ( 0.1666667 -0.4166667 0.4166667), wk = 0.0069444 k( 166) = ( 0.1666667 -0.4166667 -0.5000000), wk = 0.0069444 k( 167) = ( 0.1666667 -0.4166667 -0.4166667), wk = 0.0034722 k( 168) = ( 0.2500000 -0.5000000 -0.0000000), wk = 0.0069444 k( 169) = ( 0.2500000 -0.5000000 0.0833333), wk = 0.0069444 k( 170) = ( 0.2500000 -0.5000000 0.1666667), wk = 0.0069444 k( 171) = ( 0.2500000 -0.5000000 0.2500000), wk = 0.0034722 k( 172) = ( 0.2500000 -0.5000000 -0.4166667), wk = 0.0069444 k( 173) = ( 0.2500000 -0.5000000 -0.3333333), wk = 0.0069444 k( 174) = ( 0.2500000 -0.5000000 -0.2500000), wk = 0.0034722 k( 175) = ( 0.2500000 -0.4166667 -0.0000000), wk = 0.0069444 k( 176) = ( 0.2500000 -0.4166667 0.0833333), wk = 0.0069444 k( 177) = ( 0.2500000 -0.4166667 0.1666667), wk = 0.0069444 k( 178) = ( 0.2500000 -0.4166667 0.2500000), wk = 0.0069444 k( 179) = ( 0.2500000 -0.4166667 0.3333333), wk = 0.0069444 k( 180) = ( 0.2500000 -0.4166667 0.4166667), wk = 0.0069444 k( 181) = ( 0.2500000 -0.4166667 -0.5000000), wk = 0.0069444 k( 182) = ( 0.2500000 -0.4166667 -0.4166667), wk = 0.0069444 k( 183) = ( 0.2500000 -0.4166667 -0.3333333), wk = 0.0069444 k( 184) = ( 0.2500000 -0.4166667 -0.2500000), wk = 0.0069444 k( 185) = ( 0.2500000 -0.4166667 -0.1666667), wk = 0.0069444 k( 186) = ( 0.2500000 -0.4166667 -0.0833333), wk = 0.0069444 k( 187) = ( 0.3333333 -0.3333333 -0.0000000), wk = 0.0034722 k( 188) = ( 0.3333333 -0.3333333 0.0833333), wk = 0.0069444 k( 189) = ( 0.3333333 -0.3333333 0.1666667), wk = 0.0034722 Dense grid: 7799 G-vectors FFT dimensions: ( 27, 27, 27) Smooth grid: 2733 G-vectors FFT dimensions: ( 20, 20, 20) Largest allocated arrays est. size (Mb) dimensions Kohn-Sham Wavefunctions 0.00 Mb ( 22, 12) NL pseudopotentials 0.00 Mb ( 11, 14) Each V/rho on FFT grid 0.01 Mb ( 729) Each G-vector array 0.00 Mb ( 219) G-vector shells 0.00 Mb ( 89) Largest temporary arrays est. size (Mb) dimensions Auxiliary wavefunctions 0.02 Mb ( 22, 48) Each subspace H/S matrix 0.00 Mb ( 12, 12) Each matrix 0.01 Mb ( 14, 2, 12) Arrays for rho mixing 0.09 Mb ( 729, 8) Check: negative/imaginary core charge= -0.000012 0.000000 Initial potential from superposition of free atoms starting charge 3.99996, renormalised to 4.00000 Starting wfc are 8 randomized atomic wfcs + 4 random wfc total cpu time spent up to now is 1.0 secs per-process dynamical memory: 5.0 Mb Self-consistent Calculation iteration # 1 ecut= 41.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.00E-02, avg # of iterations = 4.2 Threshold (ethr) on eigenvalues was too large: Diagonalizing with lowered threshold Davidson diagonalization with overlap ethr = 8.92E-05, avg # of iterations = 1.7 total cpu time spent up to now is 5.2 secs total energy = -12.04910961 Ry Harris-Foulkes estimate = -12.05089522 Ry estimated scf accuracy < 0.00358903 Ry iteration # 2 ecut= 41.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 8.97E-05, avg # of iterations = 1.3 total cpu time spent up to now is 6.8 secs total energy = -12.04951153 Ry Harris-Foulkes estimate = -12.04950107 Ry estimated scf accuracy < 0.00001717 Ry iteration # 3 ecut= 41.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 4.29E-07, avg # of iterations = 2.4 total cpu time spent up to now is 8.8 secs total energy = -12.04951628 Ry Harris-Foulkes estimate = -12.04951502 Ry estimated scf accuracy < 0.00000104 Ry iteration # 4 ecut= 41.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.59E-08, avg # of iterations = 1.3 total cpu time spent up to now is 10.1 secs End of self-consistent calculation k = 0.0000 0.0000 0.0000 ( 331 PWs) bands (ev): -9.5171 -9.5171 9.2023 9.2023 9.2181 9.2181 9.2181 9.2181 23.8481 23.8481 28.9382 28.9382 occupation numbers 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.0000 0.1021 ( 335 PWs) bands (ev): -9.3228 -9.3228 8.6661 8.6661 9.1323 9.1323 9.1426 9.1426 24.0118 24.0118 27.3141 27.3142 occupation numbers 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.0000 0.2041 ( 338 PWs) bands (ev): -8.7444 -8.7444 7.1677 7.1677 8.9355 8.9355 8.9457 8.9457 24.2047 24.2047 25.6422 25.6422 occupation numbers 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.0000 0.3062 ( 350 PWs) bands (ev): -7.7977 -7.7977 5.0556 5.0556 8.6844 8.6844 8.6944 8.6944 23.4949 23.4949 25.5676 25.5676 occupation numbers 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.0000 0.4082 ( 344 PWs) bands (ev): -6.5246 -6.5246 2.7116 2.7116 8.4525 8.4525 8.4623 8.4623 22.7467 22.7467 25.9051 25.9051 occupation numbers 1.0000 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 0.5103 ( 353 PWs) bands (ev): -5.0637 -5.0637 0.5182 0.5182 8.2925 8.2925 8.3022 8.3022 22.3334 22.3334 26.0462 26.0463 occupation numbers 1.0000 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 0.0000-0.6124 ( 344 PWs) bands (ev): -4.1450 -4.1450 -0.6584 -0.6584 8.2364 8.2364 8.2461 8.2461 22.2056 22.2056 26.0642 26.0643 occupation numbers 1.0000 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 0.0962-0.0340 ( 335 PWs) bands (ev): -9.3228 -9.3228 8.6661 8.6661 9.1323 9.1323 9.1426 9.1426 24.0118 24.0118 27.3141 27.3141 occupation numbers 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.0962 0.0680 ( 335 PWs) bands (ev): -9.2581 -9.2581 8.8334 8.8334 8.9379 8.9379 8.9476 8.9476 24.0361 24.0361 26.7748 26.7748 occupation numbers 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.0962 0.1701 ( 340 PWs) bands (ev): -8.8079 -8.8079 7.7119 7.7119 8.6498 8.6498 8.8788 8.8788 24.1957 24.1957 25.3122 25.3122 occupation numbers 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.0962 0.2722 ( 343 PWs) bands (ev): -7.9837 -7.9837 5.8384 5.8384 8.3505 8.3505 8.6638 8.6638 23.7049 23.7049 24.9091 24.9091 occupation numbers 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.0962 0.3742 ( 345 PWs) bands (ev): -6.8165 -6.8165 3.5911 3.5911 8.1243 8.1243 8.3471 8.3471 23.0026 23.0026 24.8578 24.8578 occupation numbers 1.0000 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 0.0962 0.4763 ( 351 PWs) bands (ev): -5.3963 -5.3963 1.3366 1.3366 8.0173 8.0173 8.0277 8.0277 22.6358 22.6358 24.4445 24.4445 occupation numbers 1.0000 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 0.0962-0.6464 ( 347 PWs) bands (ev): -4.1367 -4.1367 -0.3345 -0.3345 7.7725 7.7725 8.0561 8.0561 22.5489 22.5489 24.1679 24.1679 occupation numbers 1.0000 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 0.0962-0.5443 ( 347 PWs) bands (ev): -4.4716 -4.4716 0.0862 0.0862 7.6418 7.6418 8.2203 8.2203 22.6493 22.6493 24.3124 24.3124 occupation numbers 1.0000 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 0.0962-0.4423 ( 348 PWs) bands (ev): -5.8870 -5.8870 2.0694 2.0694 7.6620 7.6620 8.4783 8.4783 22.9240 22.9240 24.8303 24.8303 occupation numbers 1.0000 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 0.0962-0.3402 ( 348 PWs) bands (ev): -7.2409 -7.2409 4.3635 4.3635 7.8401 7.8401 8.7728 8.7728 23.4594 23.4594 25.2144 25.2144 occupation numbers 1.0000 1.0000 0.0004 0.0004 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.0962-0.2381 ( 343 PWs) bands (ev): -8.2990 -8.2990 6.5045 6.5045 8.1623 8.1623 9.0296 9.0296 24.2308 24.2308 25.0947 25.0947 occupation numbers 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.0962-0.1361 ( 335 PWs) bands (ev): -9.0005 -9.0005 8.0424 8.0424 8.6361 8.6361 9.1688 9.1688 24.2261 24.2261 26.0198 26.0198 occupation numbers 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.1925-0.0680 ( 338 PWs) bands (ev): -8.7444 -8.7444 7.1677 7.1677 8.9355 8.9355 8.9457 8.9457 24.2047 24.2047 25.6422 25.6422 occupation numbers 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.1925 0.0340 ( 340 PWs) bands (ev): -8.8079 -8.8079 7.7119 7.7119 8.6498 8.6498 8.8788 8.8788 24.1957 24.1957 25.3122 25.3122 occupation numbers 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.1925 0.1361 ( 343 PWs) bands (ev): -8.4878 -8.4878 7.7881 7.7881 8.2525 8.2525 8.2620 8.2620 23.8216 23.8216 24.0562 24.0562 occupation numbers 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.1925 0.2381 ( 346 PWs) bands (ev): -7.7925 -7.7925 6.4544 6.4544 7.8799 7.8799 8.0337 8.0337 22.9716 22.9716 23.2972 23.2972 occupation numbers 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.1925 0.3402 ( 343 PWs) bands (ev): -6.7461 -6.7461 4.5201 4.5201 7.6102 7.6102 7.6262 7.6262 22.1409 22.1409 23.2182 23.2182 occupation numbers 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.1925 0.4423 ( 346 PWs) bands (ev): -5.4135 -5.4135 2.3904 2.3904 7.0907 7.0907 7.5066 7.5066 21.6238 21.6238 23.4450 23.4450 occupation numbers 1.0000 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 0.1925-0.6804 ( 355 PWs) bands (ev): -4.0400 -4.0400 0.5261 0.5261 6.5914 6.5914 7.5825 7.5825 21.5450 21.5450 23.6183 23.6183 occupation numbers 1.0000 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 0.1925-0.5784 ( 352 PWs) bands (ev): -3.7301 -3.7301 0.1551 0.1551 6.2364 6.2364 7.8233 7.8233 21.9416 21.9416 23.7131 23.7131 occupation numbers 1.0000 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 0.1925-0.4763 ( 352 PWs) bands (ev): -4.9448 -4.9448 1.7525 1.7525 6.0975 6.0975 8.1789 8.1789 22.7817 22.7817 23.8499 23.8499 occupation numbers 1.0000 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 0.1925-0.3742 ( 345 PWs) bands (ev): -6.3348 -6.3348 3.8489 3.8489 6.2480 6.2480 8.5689 8.5689 23.8389 23.8389 24.1680 24.1680 occupation numbers 1.0000 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 0.1925-0.2722 ( 341 PWs) bands (ev): -7.4846 -7.4846 5.5993 5.5993 6.9194 6.9194 8.8872 8.8872 24.3851 24.3851 24.5565 24.5565 occupation numbers 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.1925-0.1701 ( 343 PWs) bands (ev): -8.2990 -8.2990 6.5045 6.5045 8.1623 8.1623 9.0296 9.0296 24.2308 24.2308 25.0947 25.0947 occupation numbers 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.2887-0.1021 ( 350 PWs) bands (ev): -7.7977 -7.7977 5.0556 5.0556 8.6844 8.6844 8.6944 8.6944 23.4949 23.4949 25.5676 25.5676 occupation numbers 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.2887-0.0000 ( 343 PWs) bands (ev): -7.9837 -7.9837 5.8384 5.8384 8.3505 8.3505 8.6638 8.6638 23.7049 23.7049 24.9091 24.9091 occupation numbers 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.2887 0.1021 ( 346 PWs) bands (ev): -7.7925 -7.7925 6.4544 6.4544 7.8799 7.8799 8.0337 8.0337 22.9716 22.9716 23.2972 23.2972 occupation numbers 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.2887 0.2041 ( 343 PWs) bands (ev): -7.2289 -7.2289 6.2288 6.2288 7.4168 7.4168 7.4256 7.4256 21.5838 21.5838 21.8608 21.8608 occupation numbers 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.2887 0.3062 ( 341 PWs) bands (ev): -6.3130 -6.3130 4.9601 4.9601 6.9141 6.9141 7.0845 7.0845 20.4205 20.4205 21.4189 21.4189 occupation numbers 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.2887 0.4082 ( 342 PWs) bands (ev): -5.0966 -5.0966 3.3034 3.3034 6.0849 6.0849 6.9358 6.9358 19.7777 19.7777 22.0075 22.0075 occupation numbers 1.0000 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 0.2887-0.7144 ( 348 PWs) bands (ev): -3.7461 -3.7461 1.6196 1.6196 5.2092 5.2092 6.9996 6.9996 19.6549 19.6549 23.1607 23.1607 occupation numbers 1.0000 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 0.2887-0.6124 ( 355 PWs) bands (ev): -2.9827 -2.9827 0.7772 0.7772 4.5301 4.5301 7.2646 7.2646 20.0473 20.0473 24.2815 24.2815 occupation numbers 1.0000 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 0.2887-0.5103 ( 348 PWs) bands (ev): -3.7942 -3.7942 1.8182 1.8182 4.1816 4.1816 7.6813 7.6813 20.9360 20.9360 25.0480 25.0480 occupation numbers 1.0000 1.0000 1.0000 1.0000 0.9956 0.9956 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.2887-0.4082 ( 343 PWs) bands (ev): -5.1327 -5.1327 3.2936 3.2936 4.5749 4.5749 8.1590 8.1590 22.2747 22.2747 25.0725 25.0725 occupation numbers 1.0000 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 0.2887-0.3062 ( 345 PWs) bands (ev): -6.3348 -6.3348 3.8489 3.8489 6.2480 6.2480 8.5689 8.5689 23.8389 23.8389 24.1680 24.1680 occupation numbers 1.0000 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 0.2887-0.2041 ( 348 PWs) bands (ev): -7.2409 -7.2409 4.3635 4.3635 7.8401 7.8401 8.7728 8.7728 23.4594 23.4594 25.2144 25.2144 occupation numbers 1.0000 1.0000 0.0004 0.0004 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.3849-0.1361 ( 344 PWs) bands (ev): -6.5246 -6.5246 2.7116 2.7116 8.4525 8.4525 8.4623 8.4623 22.7467 22.7467 25.9051 25.9051 occupation numbers 1.0000 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 0.3849-0.0340 ( 345 PWs) bands (ev): -6.8165 -6.8165 3.5911 3.5911 8.1243 8.1243 8.3471 8.3471 23.0026 23.0026 24.8578 24.8578 occupation numbers 1.0000 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 0.0680 ( 343 PWs) bands (ev): -6.7461 -6.7461 4.5201 4.5201 7.6102 7.6102 7.6262 7.6262 22.1409 22.1409 23.2182 23.2182 occupation numbers 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.3849 0.1701 ( 341 PWs) bands (ev): -6.3130 -6.3130 4.9601 4.9601 6.9141 6.9141 7.0845 7.0845 20.4205 20.4205 21.4189 21.4189 occupation numbers 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.3849 0.2722 ( 343 PWs) bands (ev): -5.5336 -5.5336 4.2548 4.2548 6.6692 6.6692 6.6774 6.6774 18.9196 18.9196 20.2764 20.2764 occupation numbers 1.0000 1.0000 0.5130 0.5130 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.3849 0.3742 ( 339 PWs) bands (ev): -4.4545 -4.4545 3.0944 3.0944 5.9770 5.9770 6.4584 6.4584 18.2121 18.2121 20.2209 20.2209 occupation numbers 1.0000 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 0.3849-0.7485 ( 346 PWs) bands (ev): -3.2155 -3.2155 2.0057 2.0057 4.6714 4.6714 6.4743 6.4743 18.1709 18.1709 21.3033 21.3033 occupation numbers 1.0000 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 0.3849-0.6464 ( 351 PWs) bands (ev): -2.3287 -2.3287 1.4951 1.4951 3.3151 3.3151 6.7181 6.7181 18.6139 18.6139 23.0244 23.0244 occupation numbers 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 0.3849-0.5443 ( 353 PWs) bands (ev): -2.6866 -2.6866 2.2905 2.2905 2.4258 2.4258 7.1491 7.1491 19.5339 19.5339 24.6638 24.6638 occupation numbers 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 0.3849-0.4423 ( 348 PWs) bands (ev): -3.7942 -3.7942 1.8182 1.8182 4.1816 4.1816 7.6813 7.6813 20.9360 20.9360 25.0480 25.0481 occupation numbers 1.0000 1.0000 1.0000 1.0000 0.9956 0.9956 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.3849-0.3402 ( 352 PWs) bands (ev): -4.9448 -4.9448 1.7525 1.7525 6.0975 6.0975 8.1789 8.1789 22.7817 22.7817 23.8499 23.8499 occupation numbers 1.0000 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 0.3849-0.2381 ( 348 PWs) bands (ev): -5.8870 -5.8870 2.0694 2.0694 7.6620 7.6620 8.4783 8.4783 22.9240 22.9240 24.8303 24.8303 occupation numbers 1.0000 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 0.4811-0.1701 ( 353 PWs) bands (ev): -5.0637 -5.0637 0.5182 0.5182 8.2925 8.2925 8.3022 8.3022 22.3334 22.3334 26.0462 26.0463 occupation numbers 1.0000 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 0.4811-0.0680 ( 351 PWs) bands (ev): -5.3963 -5.3963 1.3366 1.3366 8.0173 8.0173 8.0277 8.0277 22.6358 22.6358 24.4445 24.4445 occupation numbers 1.0000 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 0.4811 0.0340 ( 346 PWs) bands (ev): -5.4135 -5.4135 2.3904 2.3904 7.0907 7.0907 7.5066 7.5066 21.6238 21.6238 23.4450 23.4450 occupation numbers 1.0000 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 0.4811 0.1361 ( 342 PWs) bands (ev): -5.0966 -5.0966 3.3034 3.3034 6.0849 6.0849 6.9358 6.9358 19.7777 19.7777 22.0075 22.0075 occupation numbers 1.0000 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 0.4811 0.2381 ( 339 PWs) bands (ev): -4.4545 -4.4545 3.0944 3.0944 5.9770 5.9770 6.4584 6.4584 18.2121 18.2121 20.2209 20.2209 occupation numbers 1.0000 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 0.4811 0.3402 ( 335 PWs) bands (ev): -3.5381 -3.5381 2.0318 2.0318 6.1665 6.1665 6.1745 6.1745 17.1784 17.1784 19.3221 19.3221 occupation numbers 1.0000 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 0.4811-0.7825 ( 347 PWs) bands (ev): -2.5231 -2.5231 1.0986 1.0986 5.4905 5.4905 6.1188 6.1188 17.0785 17.0785 19.6189 19.6189 occupation numbers 1.0000 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 0.4811-0.6804 ( 357 PWs) bands (ev): -1.9915 -1.9915 0.9913 0.9913 4.1497 4.1497 6.3114 6.3114 17.6348 17.6348 21.0637 21.0637 occupation numbers 1.0000 1.0000 1.0000 1.0000 0.9996 0.9996 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.4811-0.5784 ( 351 PWs) bands (ev): -2.3287 -2.3287 1.4951 1.4951 3.3151 3.3151 6.7181 6.7181 18.6139 18.6139 23.0244 23.0244 occupation numbers 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 0.4811-0.4763 ( 355 PWs) bands (ev): -2.9827 -2.9827 0.7772 0.7772 4.5301 4.5301 7.2646 7.2646 20.0473 20.0473 24.2815 24.2815 occupation numbers 1.0000 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 0.4811-0.3742 ( 352 PWs) bands (ev): -3.7301 -3.7301 0.1551 0.1551 6.2364 6.2364 7.8233 7.8233 21.9416 21.9416 23.7131 23.7131 occupation numbers 1.0000 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 0.4811-0.2722 ( 347 PWs) bands (ev): -4.4716 -4.4716 0.0862 0.0862 7.6418 7.6418 8.2203 8.2203 22.6493 22.6493 24.3124 24.3124 occupation numbers 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000-0.5774 0.2041 ( 344 PWs) bands (ev): -4.1450 -4.1450 -0.6584 -0.6584 8.2364 8.2364 8.2461 8.2461 22.2056 22.2056 26.0642 26.0643 occupation numbers 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000-0.5774 0.3062 ( 347 PWs) bands (ev): -4.1367 -4.1367 -0.3345 -0.3345 7.7725 7.7725 8.0561 8.0561 22.5489 22.5489 24.1679 24.1679 occupation numbers 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000-0.5774 0.4082 ( 355 PWs) bands (ev): -4.0400 -4.0400 0.5261 0.5261 6.5914 6.5914 7.5825 7.5825 21.5450 21.5450 23.6183 23.6183 occupation numbers 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000-0.5774 0.5103 ( 348 PWs) bands (ev): -3.7461 -3.7461 1.6196 1.6196 5.2092 5.2092 6.9996 6.9996 19.6549 19.6549 23.1607 23.1607 occupation numbers 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000-0.5774 0.6124 ( 346 PWs) bands (ev): -3.2155 -3.2155 2.0057 2.0057 4.6714 4.6714 6.4743 6.4743 18.1709 18.1709 21.3033 21.3033 occupation numbers 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000-0.5774 0.7144 ( 347 PWs) bands (ev): -2.5231 -2.5231 1.0986 1.0986 5.4905 5.4905 6.1188 6.1188 17.0785 17.0785 19.6189 19.6189 occupation numbers 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000-0.5774-0.4082 ( 342 PWs) bands (ev): -2.0937 -2.0937 0.4936 0.4936 5.9902 5.9902 5.9981 5.9981 16.5944 16.5944 19.0035 19.0035 occupation numbers 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0833 0.1443-0.1021 ( 340 PWs) bands (ev): -8.8079 -8.8079 7.7119 7.7119 8.6498 8.6498 8.8788 8.8788 24.1957 24.1957 25.3122 25.3122 occupation numbers 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0833 0.1443-0.0000 ( 335 PWs) bands (ev): -9.0005 -9.0005 8.0424 8.0424 8.6361 8.6361 9.1688 9.1688 24.2261 24.2261 26.0198 26.0198 occupation numbers 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0833 0.1443 0.2041 ( 343 PWs) bands (ev): -8.2347 -8.2347 6.8660 6.8660 7.8673 7.8673 8.7818 8.7818 24.1526 24.1526 24.2683 24.2683 occupation numbers 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0833 0.1443 0.3062 ( 339 PWs) bands (ev): -7.2984 -7.2984 5.1801 5.1801 7.2676 7.2676 8.5541 8.5541 23.4575 23.4575 24.1433 24.1433 occupation numbers 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0833 0.1443 0.4082 ( 347 PWs) bands (ev): -6.0437 -6.0437 3.0321 3.0321 6.9664 6.9664 8.2115 8.2115 22.9377 22.9377 23.8120 23.8120 occupation numbers 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0833 0.1443-0.7144 ( 346 PWs) bands (ev): -4.6162 -4.6162 0.9520 0.9520 6.8466 6.8466 7.8987 7.8987 22.6521 22.6521 23.3610 23.3610 occupation numbers 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0833 0.1443-0.6124 ( 352 PWs) bands (ev): -3.7368 -3.7368 -0.1629 -0.1629 6.8252 6.8252 7.7668 7.7668 22.5696 22.5696 23.1654 23.1654 occupation numbers 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0833 0.2406-0.1361 ( 343 PWs) bands (ev): -7.9837 -7.9837 5.8384 5.8384 8.3505 8.3505 8.6638 8.6638 23.7049 23.7049 24.9091 24.9091 occupation numbers 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0833 0.2406-0.0340 ( 343 PWs) bands (ev): -8.2990 -8.2990 6.5045 6.5045 8.1623 8.1623 9.0296 9.0296 24.2308 24.2308 25.0947 25.0947 occupation numbers 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0833 0.2406 0.0680 ( 343 PWs) bands (ev): -8.2347 -8.2347 6.8660 6.8660 7.8673 7.8673 8.7818 8.7818 24.1526 24.1526 24.2683 24.2683 occupation numbers 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0833 0.2406 0.1701 ( 346 PWs) bands (ev): -7.7925 -7.7925 6.4544 6.4544 7.8799 7.8799 8.0337 8.0337 22.9716 22.9716 23.2972 23.2972 occupation numbers 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0833 0.2406 0.2722 ( 340 PWs) bands (ev): -6.9857 -6.9857 5.5229 5.5229 6.9433 6.9433 7.8580 7.8580 22.0781 22.0781 22.5100 22.5100 occupation numbers 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0833 0.2406 0.3742 ( 343 PWs) bands (ev): -5.8504 -5.8504 3.9348 3.9348 6.2571 6.2571 7.4957 7.4957 21.2658 21.2658 22.7672 22.7672 occupation numbers 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0833 0.2406-0.7485 ( 342 PWs) bands (ev): -4.4889 -4.4889 2.0424 2.0424 5.8205 5.8205 7.1716 7.1716 20.8394 20.8394 23.4417 23.4417 occupation numbers 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0833 0.2406-0.6464 ( 352 PWs) bands (ev): -3.3312 -3.3312 0.5985 0.5985 5.4503 5.4503 7.1358 7.1358 20.8440 20.8440 23.9547 23.9547 occupation numbers 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0833 0.2406-0.5443 ( 350 PWs) bands (ev): -3.6431 -3.6431 0.9989 0.9989 5.1958 5.1958 7.3939 7.3939 21.2514 21.2514 24.1981 24.1981 occupation numbers 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0833 0.2406-0.4423 ( 349 PWs) bands (ev): -4.9683 -4.9683 2.7404 2.7404 5.2026 5.2026 7.8222 7.8222 21.9991 21.9991 24.2372 24.2372 occupation numbers 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0833 0.2406-0.3402 ( 345 PWs) bands (ev): -6.2699 -6.2699 4.3676 4.3676 5.8223 5.8223 8.2661 8.2661 22.9628 22.9628 23.9219 23.9219 occupation numbers 1.0000 1.0000 0.0003 0.0003 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0833 0.2406-0.2381 ( 339 PWs) bands (ev): -7.2984 -7.2984 5.1801 5.1801 7.2676 7.2676 8.5541 8.5541 23.4575 23.4575 24.1433 24.1433 occupation numbers 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0833 0.3368-0.1701 ( 345 PWs) bands (ev): -6.8165 -6.8165 3.5911 3.5911 8.1243 8.1243 8.3471 8.3471 23.0026 23.0026 24.8578 24.8578 occupation numbers 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0833 0.3368-0.0680 ( 348 PWs) bands (ev): -7.2409 -7.2409 4.3635 4.3635 7.8401 7.8401 8.7728 8.7728 23.4594 23.4594 25.2144 25.2144 occupation numbers 1.0000 1.0000 0.0004 0.0004 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0833 0.3368 0.0340 ( 339 PWs) bands (ev): -7.2984 -7.2984 5.1801 5.1801 7.2676 7.2676 8.5541 8.5541 23.4575 23.4575 24.1433 24.1433 occupation numbers 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0833 0.3368 0.1361 ( 340 PWs) bands (ev): -6.9857 -6.9857 5.5229 5.5229 6.9433 6.9433 7.8580 7.8580 22.0781 22.0781 22.5100 22.5100 occupation numbers 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0833 0.3368 0.2381 ( 341 PWs) bands (ev): -6.3130 -6.3130 4.9601 4.9601 6.9141 6.9141 7.0845 7.0845 20.4205 20.4205 21.4189 21.4189 occupation numbers 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0833 0.3368 0.3402 ( 343 PWs) bands (ev): -5.3111 -5.3111 3.9678 3.9678 6.1271 6.1271 6.7435 6.7435 19.5182 19.5182 21.1450 21.1450 occupation numbers 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0833 0.3368-0.7825 ( 345 PWs) bands (ev): -4.0635 -4.0635 2.7331 2.7331 5.1614 5.1614 6.4079 6.4079 19.2299 19.2299 21.9120 21.9120 occupation numbers 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0833 0.3368-0.6804 ( 350 PWs) bands (ev): -2.8612 -2.8612 1.5741 1.5741 4.1602 4.1602 6.4320 6.4320 19.3653 19.3653 23.3072 23.3073 occupation numbers 1.0000 1.0000 1.0000 1.0000 0.9991 0.9991 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0833 0.3368-0.5784 ( 352 PWs) bands (ev): -2.6646 -2.6646 1.5330 1.5330 3.4539 3.4539 6.7572 6.7572 19.9004 19.9004 24.6744 24.6745 occupation numbers 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 = 0.0833 0.3368-0.4763 ( 347 PWs) bands (ev): -3.7083 -3.7083 2.5407 2.5407 3.5327 3.5327 7.2707 7.2707 20.8075 20.8075 25.5090 25.5091 occupation numbers 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 = 0.0833 0.3368-0.3742 ( 349 PWs) bands (ev): -4.9683 -4.9683 2.7404 2.7404 5.2026 5.2026 7.8222 7.8222 21.9991 21.9991 24.2372 24.2372 occupation numbers 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0833 0.3368-0.2722 ( 347 PWs) bands (ev): -6.0437 -6.0437 3.0321 3.0321 6.9664 6.9664 8.2115 8.2115 22.9377 22.9377 23.8120 23.8120 occupation numbers 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0833 0.4330-0.2041 ( 351 PWs) bands (ev): -5.3963 -5.3963 1.3366 1.3366 8.0173 8.0173 8.0277 8.0277 22.6358 22.6358 24.4445 24.4445 occupation numbers 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0833 0.4330-0.1021 ( 348 PWs) bands (ev): -5.8870 -5.8870 2.0694 2.0694 7.6620 7.6620 8.4783 8.4783 22.9240 22.9240 24.8303 24.8303 occupation numbers 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0833 0.4330-0.0000 ( 347 PWs) bands (ev): -6.0437 -6.0437 3.0321 3.0321 6.9664 6.9664 8.2115 8.2115 22.9377 22.9377 23.8120 23.8120 occupation numbers 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0833 0.4330 0.1021 ( 343 PWs) bands (ev): -5.8504 -5.8504 3.9348 3.9348 6.2571 6.2571 7.4957 7.4957 21.2658 21.2658 22.7672 22.7672 occupation numbers 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0833 0.4330 0.2041 ( 343 PWs) bands (ev): -5.3111 -5.3111 3.9678 3.9678 6.1271 6.1271 6.7435 6.7435 19.5182 19.5182 21.1450 21.1450 occupation numbers 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0833 0.4330 0.3062 ( 339 PWs) bands (ev): -4.4545 -4.4545 3.0944 3.0944 5.9770 5.9770 6.4584 6.4584 18.2121 18.2121 20.2209 20.2209 occupation numbers 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0833 0.4330-0.8165 ( 346 PWs) bands (ev): -3.3650 -3.3650 2.0934 2.0934 5.5824 5.5824 5.9226 5.9226 17.8713 17.8713 20.2976 20.2976 occupation numbers 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0833 0.4330-0.7144 ( 350 PWs) bands (ev): -2.3177 -2.3177 1.4312 1.4312 4.3224 4.3224 5.8698 5.8698 18.2025 18.2025 21.4588 21.4588 occupation numbers 1.0000 1.0000 1.0000 1.0000 0.0073 0.0073 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0833 0.4330-0.6124 ( 354 PWs) bands (ev): -2.0285 -2.0285 1.7179 1.7179 2.9451 2.9451 6.2037 6.2037 18.8801 18.8801 23.2470 23.2470 occupation numbers 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 = 0.0833 0.4330-0.5103 ( 352 PWs) bands (ev): -2.6646 -2.6646 1.5330 1.5330 3.4539 3.4539 6.7572 6.7572 19.9004 19.9004 24.6744 24.6744 occupation numbers 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 = 0.0833 0.4330-0.4082 ( 350 PWs) bands (ev): -3.6431 -3.6431 0.9989 0.9989 5.1958 5.1958 7.3939 7.3939 21.2514 21.2514 24.1981 24.1982 occupation numbers 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0833 0.4330-0.3062 ( 346 PWs) bands (ev): -4.6162 -4.6162 0.9520 0.9520 6.8466 6.8466 7.8987 7.8987 22.6521 22.6521 23.3610 23.3610 occupation numbers 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0833-0.6255 0.1701 ( 347 PWs) bands (ev): -4.1367 -4.1367 -0.3345 -0.3345 7.7725 7.7725 8.0561 8.0561 22.5489 22.5489 24.1679 24.1679 occupation numbers 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0833-0.6255 0.2722 ( 347 PWs) bands (ev): -4.4716 -4.4716 0.0862 0.0862 7.6418 7.6418 8.2203 8.2203 22.6493 22.6493 24.3124 24.3124 occupation numbers 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0833-0.6255 0.3742 ( 346 PWs) bands (ev): -4.6162 -4.6162 0.9520 0.9520 6.8466 6.8466 7.8987 7.8987 22.6521 22.6521 23.3610 23.3610 occupation numbers 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0833-0.6255 0.4763 ( 342 PWs) bands (ev): -4.4889 -4.4889 2.0424 2.0424 5.8205 5.8205 7.1716 7.1716 20.8394 20.8394 23.4417 23.4417 occupation numbers 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0833-0.6255 0.5784 ( 345 PWs) bands (ev): -4.0635 -4.0635 2.7331 2.7331 5.1614 5.1614 6.4079 6.4079 19.2299 19.2299 21.9120 21.9120 occupation numbers 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0833-0.6255 0.6804 ( 346 PWs) bands (ev): -3.3650 -3.3650 2.0934 2.0934 5.5824 5.5824 5.9226 5.9226 17.8713 17.8713 20.2976 20.2976 occupation numbers 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0833-0.6255-0.4423 ( 347 PWs) bands (ev): -2.5231 -2.5231 1.0986 1.0986 5.4905 5.4905 6.1188 6.1188 17.0785 17.0785 19.6189 19.6189 occupation numbers 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0833-0.6255-0.3402 ( 348 PWs) bands (ev): -2.0167 -2.0167 0.7434 0.7434 5.3927 5.3927 5.6404 5.6404 17.3255 17.3255 20.0114 20.0114 occupation numbers 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0833-0.6255-0.2381 ( 350 PWs) bands (ev): -2.3177 -2.3177 1.4312 1.4312 4.3224 4.3224 5.8698 5.8698 18.2025 18.2025 21.4588 21.4588 occupation numbers 1.0000 1.0000 1.0000 1.0000 0.0073 0.0073 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0833-0.6255-0.1361 ( 350 PWs) bands (ev): -2.8612 -2.8612 1.5741 1.5741 4.1602 4.1602 6.4320 6.4320 19.3653 19.3653 23.3072 23.3073 occupation numbers 1.0000 1.0000 1.0000 1.0000 0.9991 0.9991 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0833-0.6255-0.0340 ( 352 PWs) bands (ev): -3.3312 -3.3312 0.5985 0.5985 5.4503 5.4503 7.1358 7.1358 20.8440 20.8440 23.9547 23.9547 occupation numbers 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0833-0.6255 0.0680 ( 352 PWs) bands (ev): -3.7368 -3.7368 -0.1629 -0.1629 6.8252 6.8252 7.7668 7.7668 22.5696 22.5696 23.1654 23.1654 occupation numbers 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1667 0.2887-0.2041 ( 343 PWs) bands (ev): -6.7461 -6.7461 4.5201 4.5201 7.6102 7.6102 7.6262 7.6262 22.1409 22.1409 23.2182 23.2182 occupation numbers 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1667 0.2887-0.1021 ( 339 PWs) bands (ev): -7.2984 -7.2984 5.1801 5.1801 7.2676 7.2676 8.5541 8.5541 23.4575 23.4575 24.1433 24.1433 occupation numbers 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1667 0.2887-0.0000 ( 341 PWs) bands (ev): -7.4846 -7.4846 5.5993 5.5993 6.9194 6.9194 8.8872 8.8872 24.3851 24.3851 24.5565 24.5565 occupation numbers 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1667 0.2887 0.3062 ( 343 PWs) bands (ev): -5.8504 -5.8504 3.9348 3.9348 6.2571 6.2571 7.4957 7.4957 21.2658 21.2658 22.7672 22.7672 occupation numbers 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1667 0.2887-0.8165 ( 343 PWs) bands (ev): -4.6693 -4.6693 3.2602 3.2602 4.8811 4.8811 6.9911 6.9911 20.7351 20.7351 23.2242 23.2242 occupation numbers 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1667 0.2887-0.7144 ( 347 PWs) bands (ev): -3.3762 -3.3762 2.0382 2.0382 4.2607 4.2607 6.4630 6.4630 20.4099 20.4099 24.1819 24.1819 occupation numbers 1.0000 1.0000 1.0000 1.0000 0.4046 0.4046 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1667 0.2887-0.6124 ( 354 PWs) bands (ev): -2.6418 -2.6418 1.2271 1.2271 4.1587 4.1587 6.2398 6.2398 20.3001 20.3001 24.6912 24.6912 occupation numbers 1.0000 1.0000 1.0000 1.0000 0.9992 0.9992 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1667 0.3849-0.2381 ( 346 PWs) bands (ev): -5.4135 -5.4135 2.3904 2.3904 7.0907 7.0907 7.5066 7.5066 21.6238 21.6238 23.4450 23.4450 occupation numbers 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1667 0.3849-0.1361 ( 347 PWs) bands (ev): -6.0437 -6.0437 3.0321 3.0321 6.9664 6.9664 8.2115 8.2115 22.9377 22.9377 23.8120 23.8120 occupation numbers 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1667 0.3849-0.0340 ( 345 PWs) bands (ev): -6.3348 -6.3348 3.8489 3.8489 6.2480 6.2480 8.5689 8.5689 23.8389 23.8389 24.1680 24.1680 occupation numbers 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1667 0.3849 0.0680 ( 345 PWs) bands (ev): -6.2699 -6.2699 4.3676 4.3676 5.8223 5.8223 8.2661 8.2661 22.9628 22.9628 23.9219 23.9219 occupation numbers 1.0000 1.0000 0.0003 0.0003 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1667 0.3849 0.1701 ( 343 PWs) bands (ev): -5.8504 -5.8504 3.9348 3.9348 6.2571 6.2571 7.4957 7.4957 21.2658 21.2658 22.7672 22.7672 occupation numbers 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1667 0.3849 0.2722 ( 342 PWs) bands (ev): -5.0966 -5.0966 3.3034 3.3034 6.0849 6.0849 6.9358 6.9358 19.7777 19.7777 22.0075 22.0075 occupation numbers 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1667 0.3849-0.8505 ( 345 PWs) bands (ev): -4.0635 -4.0635 2.7331 2.7331 5.1614 5.1614 6.4079 6.4079 19.2299 19.2299 21.9120 21.9120 occupation numbers 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1667 0.3849-0.7485 ( 347 PWs) bands (ev): -2.9022 -2.9022 2.2004 2.2004 4.2641 4.2641 5.5946 5.5946 19.3488 19.3488 22.6862 22.6862 occupation numbers 1.0000 1.0000 1.0000 1.0000 0.3462 0.3462 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1667 0.3849-0.6464 ( 353 PWs) bands (ev): -2.0825 -2.0825 1.9599 1.9599 3.2856 3.2856 5.3469 5.3469 19.6453 19.6454 24.1100 24.1100 occupation numbers 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 = 0.1667 0.3849-0.5443 ( 353 PWs) bands (ev): -2.3523 -2.3523 2.3504 2.3504 2.8597 2.8597 5.7386 5.7386 20.0128 20.0128 25.5329 25.5359 occupation numbers 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 = 0.1667 0.3849-0.4423 ( 347 PWs) bands (ev): -3.3762 -3.3762 2.0382 2.0382 4.2607 4.2607 6.4630 6.4630 20.4099 20.4099 24.1819 24.1819 occupation numbers 1.0000 1.0000 1.0000 1.0000 0.4046 0.4046 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1667 0.3849-0.3402 ( 342 PWs) bands (ev): -4.4889 -4.4889 2.0424 2.0424 5.8205 5.8205 7.1716 7.1716 20.8394 20.8394 23.4417 23.4417 occupation numbers 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1667-0.6736 0.1361 ( 355 PWs) bands (ev): -4.0400 -4.0400 0.5261 0.5261 6.5914 6.5914 7.5825 7.5825 21.5450 21.5450 23.6183 23.6183 occupation numbers 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1667-0.6736 0.2381 ( 346 PWs) bands (ev): -4.6162 -4.6162 0.9520 0.9520 6.8466 6.8466 7.8987 7.8987 22.6521 22.6521 23.3610 23.3610 occupation numbers 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1667-0.6736 0.3402 ( 352 PWs) bands (ev): -4.9448 -4.9448 1.7525 1.7525 6.0975 6.0975 8.1789 8.1789 22.7817 22.7817 23.8499 23.8499 occupation numbers 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1667-0.6736 0.4423 ( 349 PWs) bands (ev): -4.9683 -4.9683 2.7404 2.7404 5.2026 5.2026 7.8222 7.8222 21.9991 21.9991 24.2372 24.2372 occupation numbers 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1667-0.6736 0.5443 ( 343 PWs) bands (ev): -4.6693 -4.6693 3.2602 3.2602 4.8811 4.8811 6.9911 6.9911 20.7351 20.7351 23.2242 23.2242 occupation numbers 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1667-0.6736 0.6464 ( 345 PWs) bands (ev): -4.0635 -4.0635 2.7331 2.7331 5.1614 5.1614 6.4079 6.4079 19.2299 19.2299 21.9120 21.9120 occupation numbers 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1667-0.6736-0.4763 ( 346 PWs) bands (ev): -3.2155 -3.2155 2.0057 2.0057 4.6714 4.6714 6.4743 6.4743 18.1709 18.1709 21.3033 21.3033 occupation numbers 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1667-0.6736-0.3742 ( 350 PWs) bands (ev): -2.3177 -2.3177 1.4312 1.4312 4.3224 4.3224 5.8698 5.8698 18.2025 18.2025 21.4588 21.4588 occupation numbers 1.0000 1.0000 1.0000 1.0000 0.0073 0.0073 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1667-0.6736-0.2722 ( 352 PWs) bands (ev): -1.8508 -1.8508 1.4758 1.4758 4.0507 4.0507 4.9898 4.9898 18.9016 18.9016 22.4904 22.4904 occupation numbers 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 = 0.1667-0.6736-0.1701 ( 353 PWs) bands (ev): -2.0825 -2.0825 1.9599 1.9599 3.2856 3.2856 5.3469 5.3469 19.6453 19.6454 24.1100 24.1100 occupation numbers 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 = 0.1667-0.6736-0.0680 ( 354 PWs) bands (ev): -2.6418 -2.6418 1.2271 1.2271 4.1587 4.1587 6.2398 6.2398 20.3001 20.3001 24.6912 24.6912 occupation numbers 1.0000 1.0000 1.0000 1.0000 0.9992 0.9992 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1667-0.6736 0.0340 ( 352 PWs) bands (ev): -3.3312 -3.3312 0.5985 0.5985 5.4503 5.4503 7.1358 7.1358 20.8440 20.8440 23.9547 23.9547 occupation numbers 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1667-0.5774 0.1021 ( 352 PWs) bands (ev): -3.7301 -3.7301 0.1551 0.1551 6.2364 6.2364 7.8233 7.8233 21.9416 21.9416 23.7131 23.7131 occupation numbers 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1667-0.5774 0.2041 ( 352 PWs) bands (ev): -3.7368 -3.7368 -0.1629 -0.1629 6.8252 6.8252 7.7668 7.7668 22.5696 22.5696 23.1654 23.1654 occupation numbers 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1667-0.5774 0.4082 ( 350 PWs) bands (ev): -3.6431 -3.6431 0.9989 0.9989 5.1958 5.1958 7.3939 7.3939 21.2514 21.2514 24.1981 24.1982 occupation numbers 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1667-0.5774 0.5103 ( 347 PWs) bands (ev): -3.3762 -3.3762 2.0382 2.0382 4.2607 4.2607 6.4630 6.4630 20.4099 20.4099 24.1819 24.1819 occupation numbers 1.0000 1.0000 1.0000 1.0000 0.4046 0.4046 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1667-0.5774 0.6124 ( 347 PWs) bands (ev): -2.9022 -2.9022 2.2004 2.2004 4.2641 4.2641 5.5946 5.5946 19.3488 19.3488 22.6862 22.6862 occupation numbers 1.0000 1.0000 1.0000 1.0000 0.3462 0.3462 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1667-0.5774-0.5103 ( 350 PWs) bands (ev): -2.3177 -2.3177 1.4312 1.4312 4.3224 4.3224 5.8698 5.8698 18.2025 18.2025 21.4588 21.4588 occupation numbers 1.0000 1.0000 1.0000 1.0000 0.0073 0.0073 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1667-0.5774-0.4082 ( 357 PWs) bands (ev): -1.9915 -1.9915 0.9913 0.9913 4.1497 4.1497 6.3114 6.3114 17.6348 17.6348 21.0637 21.0637 occupation numbers 1.0000 1.0000 1.0000 1.0000 0.9996 0.9996 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500-0.7217 0.1021 ( 348 PWs) bands (ev): -3.7461 -3.7461 1.6196 1.6196 5.2092 5.2092 6.9996 6.9996 19.6549 19.6549 23.1607 23.1607 occupation numbers 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500-0.7217 0.2041 ( 342 PWs) bands (ev): -4.4889 -4.4889 2.0424 2.0424 5.8205 5.8205 7.1716 7.1716 20.8394 20.8394 23.4417 23.4417 occupation numbers 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500-0.7217 0.3062 ( 349 PWs) bands (ev): -4.9683 -4.9683 2.7404 2.7404 5.2026 5.2026 7.8222 7.8222 21.9991 21.9991 24.2372 24.2372 occupation numbers 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500-0.7217 0.4082 ( 343 PWs) bands (ev): -5.1327 -5.1327 3.2936 3.2936 4.5749 4.5749 8.1590 8.1590 22.2747 22.2747 25.0725 25.0725 occupation numbers 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500-0.7217-0.4082 ( 350 PWs) bands (ev): -2.8612 -2.8612 1.5741 1.5741 4.1602 4.1602 6.4320 6.4320 19.3653 19.3653 23.3072 23.3073 occupation numbers 1.0000 1.0000 1.0000 1.0000 0.9991 0.9991 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500-0.7217-0.3062 ( 353 PWs) bands (ev): -2.0825 -2.0825 1.9599 1.9599 3.2856 3.2856 5.3469 5.3469 19.6453 19.6454 24.1100 24.1100 occupation numbers 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 = 0.2500-0.7217-0.2041 ( 360 PWs) bands (ev): -1.7610 -1.7610 2.6256 2.6256 2.6311 2.6311 4.6833 4.6833 19.8080 19.8080 25.5042 25.5087 occupation numbers 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 = 0.2500-0.6255 0.0680 ( 355 PWs) bands (ev): -2.9827 -2.9827 0.7772 0.7772 4.5301 4.5301 7.2646 7.2646 20.0473 20.0473 24.2815 24.2815 occupation numbers 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500-0.6255 0.1701 ( 352 PWs) bands (ev): -3.3312 -3.3312 0.5985 0.5985 5.4503 5.4503 7.1358 7.1358 20.8440 20.8440 23.9547 23.9547 occupation numbers 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500-0.6255 0.2722 ( 350 PWs) bands (ev): -3.6431 -3.6431 0.9989 0.9989 5.1958 5.1958 7.3939 7.3939 21.2514 21.2514 24.1981 24.1982 occupation numbers 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500-0.6255 0.3742 ( 348 PWs) bands (ev): -3.7942 -3.7942 1.8182 1.8182 4.1816 4.1816 7.6813 7.6813 20.9360 20.9360 25.0480 25.0480 occupation numbers 1.0000 1.0000 1.0000 1.0000 0.9956 0.9956 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500-0.6255 0.4763 ( 347 PWs) bands (ev): -3.7083 -3.7083 2.5407 2.5407 3.5327 3.5327 7.2707 7.2707 20.8075 20.8075 25.5091 25.5098 occupation numbers 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 = 0.2500-0.6255 0.5784 ( 347 PWs) bands (ev): -3.3762 -3.3762 2.0382 2.0382 4.2607 4.2607 6.4630 6.4630 20.4099 20.4099 24.1819 24.1819 occupation numbers 1.0000 1.0000 1.0000 1.0000 0.4046 0.4046 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500-0.6255-0.5443 ( 350 PWs) bands (ev): -2.8612 -2.8612 1.5741 1.5741 4.1602 4.1602 6.4320 6.4320 19.3653 19.3653 23.3073 23.3073 occupation numbers 1.0000 1.0000 1.0000 1.0000 0.9991 0.9991 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500-0.6255-0.4423 ( 351 PWs) bands (ev): -2.3287 -2.3287 1.4951 1.4951 3.3151 3.3151 6.7181 6.7181 18.6139 18.6139 23.0244 23.0244 occupation numbers 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 = 0.2500-0.6255-0.3402 ( 354 PWs) bands (ev): -2.0285 -2.0285 1.7179 1.7179 2.9451 2.9451 6.2037 6.2037 18.8801 18.8801 23.2470 23.2470 occupation numbers 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 = 0.2500-0.6255-0.2381 ( 353 PWs) bands (ev): -2.0825 -2.0825 1.9599 1.9599 3.2856 3.2856 5.3469 5.3469 19.6453 19.6454 24.1100 24.1100 occupation numbers 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 = 0.2500-0.6255-0.1361 ( 353 PWs) bands (ev): -2.3523 -2.3523 2.3504 2.3504 2.8597 2.8597 5.7386 5.7386 20.0128 20.0128 25.5350 25.5367 occupation numbers 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 = 0.2500-0.6255-0.0340 ( 352 PWs) bands (ev): -2.6646 -2.6646 1.5330 1.5330 3.4539 3.4539 6.7572 6.7572 19.9004 19.9004 24.6744 24.6744 occupation numbers 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 = 0.3333-0.5774 0.0000 ( 353 PWs) bands (ev): -2.6866 -2.6866 2.2905 2.2905 2.4258 2.4258 7.1491 7.1491 19.5339 19.5339 24.6638 24.6639 occupation numbers 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 = 0.3333-0.5774 0.1021 ( 352 PWs) bands (ev): -2.6646 -2.6646 1.5330 1.5330 3.4539 3.4539 6.7572 6.7572 19.9004 19.9004 24.6745 24.6745 occupation numbers 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 = 0.3333-0.5774 0.2041 ( 354 PWs) bands (ev): -2.6418 -2.6418 1.2271 1.2271 4.1587 4.1587 6.2398 6.2398 20.3001 20.3001 24.6912 24.6912 occupation numbers 1.0000 1.0000 1.0000 1.0000 0.9992 0.9992 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 the Fermi energy is 4.2555 ev ! total energy = -12.04951637 Ry Harris-Foulkes estimate = -12.04951637 Ry estimated scf accuracy < 4.2E-09 Ry The total energy is the sum of the following terms: one-electron contribution = 2.07176999 Ry hartree contribution = 0.75651766 Ry xc contribution = -4.07450182 Ry ewald contribution = -10.80323802 Ry smearing contrib. (-TS) = -0.00006419 Ry convergence has been achieved in 4 iterations Writing output data file C.save init_run : 0.48s CPU 0.67s WALL ( 1 calls) electrons : 7.02s CPU 9.09s WALL ( 1 calls) Called by init_run: wfcinit : 0.43s CPU 0.50s WALL ( 1 calls) potinit : 0.00s CPU 0.01s WALL ( 1 calls) Called by electrons: c_bands : 6.34s CPU 8.27s WALL ( 5 calls) sum_band : 0.66s CPU 0.70s WALL ( 5 calls) v_of_rho : 0.00s CPU 0.00s WALL ( 5 calls) v_h : 0.00s CPU 0.00s WALL ( 5 calls) v_xc : 0.00s CPU 0.00s WALL ( 5 calls) newd : 0.00s CPU 0.00s WALL ( 5 calls) mix_rho : 0.00s CPU 0.00s WALL ( 5 calls) Called by c_bands: init_us_2 : 0.02s CPU 0.01s WALL ( 2079 calls) cegterg : 6.19s CPU 6.46s WALL ( 945 calls) Called by sum_band: sum_band:bec : 0.06s CPU 0.06s WALL ( 945 calls) addusdens : 0.00s CPU 0.00s WALL ( 5 calls) Called by *egterg: h_psi : 2.98s CPU 3.10s WALL ( 3201 calls) s_psi : 0.02s CPU 0.03s WALL ( 3201 calls) g_psi : 0.01s CPU 0.00s WALL ( 2067 calls) cdiaghg : 2.89s CPU 3.07s WALL ( 2823 calls) cegterg:over : 0.16s CPU 0.16s WALL ( 2067 calls) cegterg:upda : 0.15s CPU 0.12s WALL ( 2067 calls) cegterg:last : 0.05s CPU 0.07s WALL ( 945 calls) cdiaghg:chol : 0.19s CPU 0.22s WALL ( 2823 calls) cdiaghg:inve : 0.07s CPU 0.06s WALL ( 2823 calls) cdiaghg:para : 0.24s CPU 0.27s WALL ( 5646 calls) Called by h_psi: h_psi:vloc : 2.85s CPU 2.95s WALL ( 3201 calls) h_psi:vnl : 0.13s CPU 0.14s WALL ( 3201 calls) add_vuspsi : 0.03s CPU 0.04s WALL ( 3201 calls) General routines calbec : 0.12s CPU 0.13s WALL ( 4146 calls) fft : 0.00s CPU 0.01s WALL ( 149 calls) ffts : 0.00s CPU 0.00s WALL ( 40 calls) fftw : 3.21s CPU 3.36s WALL ( 137664 calls) interpolate : 0.00s CPU 0.00s WALL ( 40 calls) Parallel routines fft_scatter : 2.06s CPU 2.23s WALL ( 137853 calls) PWSCF : 9.07s CPU 15.35s WALL This run was terminated on: 17: 8:16 5Jan2017 =------------------------------------------------------------------------------= JOB DONE. =------------------------------------------------------------------------------=