Program PWSCF v.5.3.0 (svn rev. 11974) starts on 5Jan2017 at 21:16:55 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 Te.rel-pbe-n-rrkjus_psl.1.0.0.UPF: wavefunction(s) 5S 5P 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 23 20 6 466 358 64 Max 24 21 7 472 369 67 Sum 859 733 233 16919 13083 2359 bravais-lattice index = 14 lattice parameter (alat) = 9.1706 a.u. unit-cell volume = 536.2414 (a.u.)^3 number of atoms/cell = 3 number of atomic types = 1 number of electrons = 18.00 number of Kohn-Sham states= 26 kinetic-energy cutoff = 32.0000 Ry charge density cutoff = 152.0000 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)= 9.170564 celldm(2)= 1.000000 celldm(3)= 0.815912 celldm(4)= 0.028745 celldm(5)= 0.028745 celldm(6)= 0.522502 crystal axes: (cart. coord. in units of alat) a(1) = ( 1.000000 0.000000 0.000000 ) a(2) = ( 0.522502 0.852638 0.000000 ) a(3) = ( 0.023454 0.013135 0.815469 ) reciprocal axes: (cart. coord. in units 2 pi/alat) b(1) = ( 1.000000 -0.612806 -0.018890 ) b(2) = ( 0.000000 1.172830 -0.018890 ) b(3) = ( 0.000000 0.000000 1.226289 ) PseudoPot. # 1 for Te read from file: /users/gautes/Pseudo/Te.rel-pbe-n-rrkjus_psl.1.0.0.UPF MD5 check sum: d7fe42880ce6991a805b4693d1f2335c 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 1245 points, 10 beta functions with: l(1) = 0 l(2) = 0 l(3) = 1 l(4) = 1 l(5) = 1 l(6) = 1 l(7) = 2 l(8) = 2 l(9) = 2 l(10) = 2 Q(r) pseudized with 0 coefficients atomic species valence mass pseudopotential Te 6.00 127.60000 Te( 1.00) 2 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 inversion cryst. s( 2) = ( -1 0 0 ) ( 0 -1 0 ) ( 0 0 -1 ) cart. s( 2) = ( -1.0000000 0.0000000 -0.0000000 ) ( 0.0000000 -1.0000000 -0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) double point group C_i (-1) there are 4 classes and 2 irreducible representations the character table: E -E i -i G_2+ 1.00 -1.00 1.00 -1.00 G_2- 1.00 -1.00 -1.00 1.00 the symmetry operations in each class and the name of the first element: E 1 identity -E -1 identity E i 2 inversion -i -2 inversion E Cartesian axes number of k points= 112 Fermi-Dirac smearing, width (Ry)= 0.0010 cart. coord. in units 2pi/alat k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0046296 k( 2) = ( 0.0000000 0.0000000 0.2043814), wk = 0.0092593 k( 3) = ( 0.0000000 0.0000000 0.4087629), wk = 0.0092593 k( 4) = ( 0.0000000 0.0000000 -0.6131443), wk = 0.0046296 k( 5) = ( 0.0000000 0.1954717 -0.0031484), wk = 0.0092593 k( 6) = ( 0.0000000 0.1954717 0.2012330), wk = 0.0092593 k( 7) = ( 0.0000000 0.1954717 0.4056145), wk = 0.0092593 k( 8) = ( 0.0000000 0.1954717 -0.6162927), wk = 0.0092593 k( 9) = ( 0.0000000 0.1954717 -0.4119113), wk = 0.0092593 k( 10) = ( 0.0000000 0.1954717 -0.2075299), wk = 0.0092593 k( 11) = ( 0.0000000 0.3909434 -0.0062968), wk = 0.0092593 k( 12) = ( 0.0000000 0.3909434 0.1980846), wk = 0.0092593 k( 13) = ( 0.0000000 0.3909434 0.4024661), wk = 0.0092593 k( 14) = ( 0.0000000 0.3909434 -0.6194411), wk = 0.0092593 k( 15) = ( 0.0000000 0.3909434 -0.4150597), wk = 0.0092593 k( 16) = ( 0.0000000 0.3909434 -0.2106783), wk = 0.0092593 k( 17) = ( 0.0000000 -0.5864151 0.0094452), wk = 0.0046296 k( 18) = ( 0.0000000 -0.5864151 0.2138267), wk = 0.0092593 k( 19) = ( 0.0000000 -0.5864151 0.4182081), wk = 0.0092593 k( 20) = ( 0.0000000 -0.5864151 -0.6036991), wk = 0.0046296 k( 21) = ( 0.1666667 -0.1021343 -0.0031484), wk = 0.0092593 k( 22) = ( 0.1666667 -0.1021343 0.2012330), wk = 0.0092593 k( 23) = ( 0.1666667 -0.1021343 0.4056145), wk = 0.0092593 k( 24) = ( 0.1666667 -0.1021343 -0.6162927), wk = 0.0092593 k( 25) = ( 0.1666667 -0.1021343 -0.4119113), wk = 0.0092593 k( 26) = ( 0.1666667 -0.1021343 -0.2075299), wk = 0.0092593 k( 27) = ( 0.1666667 0.0933374 -0.0062968), wk = 0.0092593 k( 28) = ( 0.1666667 0.0933374 0.1980846), wk = 0.0092593 k( 29) = ( 0.1666667 0.0933374 0.4024661), wk = 0.0092593 k( 30) = ( 0.1666667 0.0933374 -0.6194411), wk = 0.0092593 k( 31) = ( 0.1666667 0.0933374 -0.4150597), wk = 0.0092593 k( 32) = ( 0.1666667 0.0933374 -0.2106783), wk = 0.0092593 k( 33) = ( 0.1666667 0.2888091 -0.0094452), wk = 0.0092593 k( 34) = ( 0.1666667 0.2888091 0.1949362), wk = 0.0092593 k( 35) = ( 0.1666667 0.2888091 0.3993176), wk = 0.0092593 k( 36) = ( 0.1666667 0.2888091 -0.6225896), wk = 0.0092593 k( 37) = ( 0.1666667 0.2888091 -0.4182081), wk = 0.0092593 k( 38) = ( 0.1666667 0.2888091 -0.2138267), wk = 0.0092593 k( 39) = ( 0.1666667 -0.6885494 0.0062968), wk = 0.0092593 k( 40) = ( 0.1666667 -0.6885494 0.2106783), wk = 0.0092593 k( 41) = ( 0.1666667 -0.6885494 0.4150597), wk = 0.0092593 k( 42) = ( 0.1666667 -0.6885494 -0.6068475), wk = 0.0092593 k( 43) = ( 0.1666667 -0.6885494 -0.4024661), wk = 0.0092593 k( 44) = ( 0.1666667 -0.6885494 -0.1980846), wk = 0.0092593 k( 45) = ( 0.1666667 -0.4930777 0.0031484), wk = 0.0092593 k( 46) = ( 0.1666667 -0.4930777 0.2075299), wk = 0.0092593 k( 47) = ( 0.1666667 -0.4930777 0.4119113), wk = 0.0092593 k( 48) = ( 0.1666667 -0.4930777 -0.6099959), wk = 0.0092593 k( 49) = ( 0.1666667 -0.4930777 -0.4056145), wk = 0.0092593 k( 50) = ( 0.1666667 -0.4930777 -0.2012330), wk = 0.0092593 k( 51) = ( 0.1666667 -0.2976060 -0.0000000), wk = 0.0092593 k( 52) = ( 0.1666667 -0.2976060 0.2043814), wk = 0.0092593 k( 53) = ( 0.1666667 -0.2976060 0.4087629), wk = 0.0092593 k( 54) = ( 0.1666667 -0.2976060 -0.6131443), wk = 0.0092593 k( 55) = ( 0.1666667 -0.2976060 -0.4087629), wk = 0.0092593 k( 56) = ( 0.1666667 -0.2976060 -0.2043814), wk = 0.0092593 k( 57) = ( 0.3333333 -0.2042686 -0.0062968), wk = 0.0092593 k( 58) = ( 0.3333333 -0.2042686 0.1980846), wk = 0.0092593 k( 59) = ( 0.3333333 -0.2042686 0.4024661), wk = 0.0092593 k( 60) = ( 0.3333333 -0.2042686 -0.6194411), wk = 0.0092593 k( 61) = ( 0.3333333 -0.2042686 -0.4150597), wk = 0.0092593 k( 62) = ( 0.3333333 -0.2042686 -0.2106783), wk = 0.0092593 k( 63) = ( 0.3333333 -0.0087969 -0.0094452), wk = 0.0092593 k( 64) = ( 0.3333333 -0.0087969 0.1949362), wk = 0.0092593 k( 65) = ( 0.3333333 -0.0087969 0.3993176), wk = 0.0092593 k( 66) = ( 0.3333333 -0.0087969 -0.6225896), wk = 0.0092593 k( 67) = ( 0.3333333 -0.0087969 -0.4182081), wk = 0.0092593 k( 68) = ( 0.3333333 -0.0087969 -0.2138267), wk = 0.0092593 k( 69) = ( 0.3333333 0.1866749 -0.0125936), wk = 0.0092593 k( 70) = ( 0.3333333 0.1866749 0.1917878), wk = 0.0092593 k( 71) = ( 0.3333333 0.1866749 0.3961692), wk = 0.0092593 k( 72) = ( 0.3333333 0.1866749 -0.6257380), wk = 0.0092593 k( 73) = ( 0.3333333 0.1866749 -0.4213565), wk = 0.0092593 k( 74) = ( 0.3333333 0.1866749 -0.2169751), wk = 0.0092593 k( 75) = ( 0.3333333 -0.7906837 0.0031484), wk = 0.0092593 k( 76) = ( 0.3333333 -0.7906837 0.2075299), wk = 0.0092593 k( 77) = ( 0.3333333 -0.7906837 0.4119113), wk = 0.0092593 k( 78) = ( 0.3333333 -0.7906837 -0.6099959), wk = 0.0092593 k( 79) = ( 0.3333333 -0.7906837 -0.4056145), wk = 0.0092593 k( 80) = ( 0.3333333 -0.7906837 -0.2012330), wk = 0.0092593 k( 81) = ( 0.3333333 -0.5952120 -0.0000000), wk = 0.0092593 k( 82) = ( 0.3333333 -0.5952120 0.2043814), wk = 0.0092593 k( 83) = ( 0.3333333 -0.5952120 0.4087629), wk = 0.0092593 k( 84) = ( 0.3333333 -0.5952120 -0.6131443), wk = 0.0092593 k( 85) = ( 0.3333333 -0.5952120 -0.4087629), wk = 0.0092593 k( 86) = ( 0.3333333 -0.5952120 -0.2043814), wk = 0.0092593 k( 87) = ( 0.3333333 -0.3997403 -0.0031484), wk = 0.0092593 k( 88) = ( 0.3333333 -0.3997403 0.2012330), wk = 0.0092593 k( 89) = ( 0.3333333 -0.3997403 0.4056145), wk = 0.0092593 k( 90) = ( 0.3333333 -0.3997403 -0.6162927), wk = 0.0092593 k( 91) = ( 0.3333333 -0.3997403 -0.4119113), wk = 0.0092593 k( 92) = ( 0.3333333 -0.3997403 -0.2075299), wk = 0.0092593 k( 93) = ( -0.5000000 0.3064029 0.0094452), wk = 0.0046296 k( 94) = ( -0.5000000 0.3064029 0.2138267), wk = 0.0092593 k( 95) = ( -0.5000000 0.3064029 0.4182081), wk = 0.0092593 k( 96) = ( -0.5000000 0.3064029 -0.6036991), wk = 0.0046296 k( 97) = ( -0.5000000 0.5018746 0.0062968), wk = 0.0092593 k( 98) = ( -0.5000000 0.5018746 0.2106783), wk = 0.0092593 k( 99) = ( -0.5000000 0.5018746 0.4150597), wk = 0.0092593 k( 100) = ( -0.5000000 0.5018746 -0.6068475), wk = 0.0092593 k( 101) = ( -0.5000000 0.5018746 -0.4024661), wk = 0.0092593 k( 102) = ( -0.5000000 0.5018746 -0.1980846), wk = 0.0092593 k( 103) = ( -0.5000000 0.6973463 0.0031484), wk = 0.0092593 k( 104) = ( -0.5000000 0.6973463 0.2075299), wk = 0.0092593 k( 105) = ( -0.5000000 0.6973463 0.4119113), wk = 0.0092593 k( 106) = ( -0.5000000 0.6973463 -0.6099959), wk = 0.0092593 k( 107) = ( -0.5000000 0.6973463 -0.4056145), wk = 0.0092593 k( 108) = ( -0.5000000 0.6973463 -0.2012330), wk = 0.0092593 k( 109) = ( -0.5000000 -0.2800123 0.0188905), wk = 0.0046296 k( 110) = ( -0.5000000 -0.2800123 0.2232719), wk = 0.0092593 k( 111) = ( -0.5000000 -0.2800123 0.4276533), wk = 0.0092593 k( 112) = ( -0.5000000 -0.2800123 -0.5942539), wk = 0.0046296 cryst. coord. k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0046296 k( 2) = ( 0.0000000 0.0000000 0.1666667), wk = 0.0092593 k( 3) = ( 0.0000000 0.0000000 0.3333333), wk = 0.0092593 k( 4) = ( 0.0000000 0.0000000 -0.5000000), wk = 0.0046296 k( 5) = ( 0.0000000 0.1666667 0.0000000), wk = 0.0092593 k( 6) = ( 0.0000000 0.1666667 0.1666667), wk = 0.0092593 k( 7) = ( 0.0000000 0.1666667 0.3333333), wk = 0.0092593 k( 8) = ( 0.0000000 0.1666667 -0.5000000), wk = 0.0092593 k( 9) = ( 0.0000000 0.1666667 -0.3333333), wk = 0.0092593 k( 10) = ( 0.0000000 0.1666667 -0.1666667), wk = 0.0092593 k( 11) = ( 0.0000000 0.3333333 0.0000000), wk = 0.0092593 k( 12) = ( 0.0000000 0.3333333 0.1666667), wk = 0.0092593 k( 13) = ( 0.0000000 0.3333333 0.3333333), wk = 0.0092593 k( 14) = ( 0.0000000 0.3333333 -0.5000000), wk = 0.0092593 k( 15) = ( 0.0000000 0.3333333 -0.3333333), wk = 0.0092593 k( 16) = ( 0.0000000 0.3333333 -0.1666667), wk = 0.0092593 k( 17) = ( 0.0000000 -0.5000000 -0.0000000), wk = 0.0046296 k( 18) = ( 0.0000000 -0.5000000 0.1666667), wk = 0.0092593 k( 19) = ( 0.0000000 -0.5000000 0.3333333), wk = 0.0092593 k( 20) = ( 0.0000000 -0.5000000 -0.5000000), wk = 0.0046296 k( 21) = ( 0.1666667 -0.0000000 0.0000000), wk = 0.0092593 k( 22) = ( 0.1666667 -0.0000000 0.1666667), wk = 0.0092593 k( 23) = ( 0.1666667 -0.0000000 0.3333333), wk = 0.0092593 k( 24) = ( 0.1666667 -0.0000000 -0.5000000), wk = 0.0092593 k( 25) = ( 0.1666667 -0.0000000 -0.3333333), wk = 0.0092593 k( 26) = ( 0.1666667 -0.0000000 -0.1666667), wk = 0.0092593 k( 27) = ( 0.1666667 0.1666667 0.0000000), wk = 0.0092593 k( 28) = ( 0.1666667 0.1666667 0.1666667), wk = 0.0092593 k( 29) = ( 0.1666667 0.1666667 0.3333333), wk = 0.0092593 k( 30) = ( 0.1666667 0.1666667 -0.5000000), wk = 0.0092593 k( 31) = ( 0.1666667 0.1666667 -0.3333333), wk = 0.0092593 k( 32) = ( 0.1666667 0.1666667 -0.1666667), wk = 0.0092593 k( 33) = ( 0.1666667 0.3333333 0.0000000), wk = 0.0092593 k( 34) = ( 0.1666667 0.3333333 0.1666667), wk = 0.0092593 k( 35) = ( 0.1666667 0.3333333 0.3333333), wk = 0.0092593 k( 36) = ( 0.1666667 0.3333333 -0.5000000), wk = 0.0092593 k( 37) = ( 0.1666667 0.3333333 -0.3333333), wk = 0.0092593 k( 38) = ( 0.1666667 0.3333333 -0.1666667), wk = 0.0092593 k( 39) = ( 0.1666667 -0.5000000 0.0000000), wk = 0.0092593 k( 40) = ( 0.1666667 -0.5000000 0.1666667), wk = 0.0092593 k( 41) = ( 0.1666667 -0.5000000 0.3333333), wk = 0.0092593 k( 42) = ( 0.1666667 -0.5000000 -0.5000000), wk = 0.0092593 k( 43) = ( 0.1666667 -0.5000000 -0.3333333), wk = 0.0092593 k( 44) = ( 0.1666667 -0.5000000 -0.1666667), wk = 0.0092593 k( 45) = ( 0.1666667 -0.3333333 -0.0000000), wk = 0.0092593 k( 46) = ( 0.1666667 -0.3333333 0.1666667), wk = 0.0092593 k( 47) = ( 0.1666667 -0.3333333 0.3333333), wk = 0.0092593 k( 48) = ( 0.1666667 -0.3333333 -0.5000000), wk = 0.0092593 k( 49) = ( 0.1666667 -0.3333333 -0.3333333), wk = 0.0092593 k( 50) = ( 0.1666667 -0.3333333 -0.1666667), wk = 0.0092593 k( 51) = ( 0.1666667 -0.1666667 0.0000000), wk = 0.0092593 k( 52) = ( 0.1666667 -0.1666667 0.1666667), wk = 0.0092593 k( 53) = ( 0.1666667 -0.1666667 0.3333333), wk = 0.0092593 k( 54) = ( 0.1666667 -0.1666667 -0.5000000), wk = 0.0092593 k( 55) = ( 0.1666667 -0.1666667 -0.3333333), wk = 0.0092593 k( 56) = ( 0.1666667 -0.1666667 -0.1666667), wk = 0.0092593 k( 57) = ( 0.3333333 -0.0000000 0.0000000), wk = 0.0092593 k( 58) = ( 0.3333333 -0.0000000 0.1666667), wk = 0.0092593 k( 59) = ( 0.3333333 -0.0000000 0.3333333), wk = 0.0092593 k( 60) = ( 0.3333333 -0.0000000 -0.5000000), wk = 0.0092593 k( 61) = ( 0.3333333 -0.0000000 -0.3333333), wk = 0.0092593 k( 62) = ( 0.3333333 -0.0000000 -0.1666667), wk = 0.0092593 k( 63) = ( 0.3333333 0.1666667 0.0000000), wk = 0.0092593 k( 64) = ( 0.3333333 0.1666667 0.1666667), wk = 0.0092593 k( 65) = ( 0.3333333 0.1666667 0.3333333), wk = 0.0092593 k( 66) = ( 0.3333333 0.1666667 -0.5000000), wk = 0.0092593 k( 67) = ( 0.3333333 0.1666667 -0.3333333), wk = 0.0092593 k( 68) = ( 0.3333333 0.1666667 -0.1666667), wk = 0.0092593 k( 69) = ( 0.3333333 0.3333333 0.0000000), wk = 0.0092593 k( 70) = ( 0.3333333 0.3333333 0.1666667), wk = 0.0092593 k( 71) = ( 0.3333333 0.3333333 0.3333333), wk = 0.0092593 k( 72) = ( 0.3333333 0.3333333 -0.5000000), wk = 0.0092593 k( 73) = ( 0.3333333 0.3333333 -0.3333333), wk = 0.0092593 k( 74) = ( 0.3333333 0.3333333 -0.1666667), wk = 0.0092593 k( 75) = ( 0.3333333 -0.5000000 -0.0000000), wk = 0.0092593 k( 76) = ( 0.3333333 -0.5000000 0.1666667), wk = 0.0092593 k( 77) = ( 0.3333333 -0.5000000 0.3333333), wk = 0.0092593 k( 78) = ( 0.3333333 -0.5000000 -0.5000000), wk = 0.0092593 k( 79) = ( 0.3333333 -0.5000000 -0.3333333), wk = 0.0092593 k( 80) = ( 0.3333333 -0.5000000 -0.1666667), wk = 0.0092593 k( 81) = ( 0.3333333 -0.3333333 -0.0000000), wk = 0.0092593 k( 82) = ( 0.3333333 -0.3333333 0.1666667), wk = 0.0092593 k( 83) = ( 0.3333333 -0.3333333 0.3333333), wk = 0.0092593 k( 84) = ( 0.3333333 -0.3333333 -0.5000000), wk = 0.0092593 k( 85) = ( 0.3333333 -0.3333333 -0.3333333), wk = 0.0092593 k( 86) = ( 0.3333333 -0.3333333 -0.1666667), wk = 0.0092593 k( 87) = ( 0.3333333 -0.1666667 0.0000000), wk = 0.0092593 k( 88) = ( 0.3333333 -0.1666667 0.1666667), wk = 0.0092593 k( 89) = ( 0.3333333 -0.1666667 0.3333333), wk = 0.0092593 k( 90) = ( 0.3333333 -0.1666667 -0.5000000), wk = 0.0092593 k( 91) = ( 0.3333333 -0.1666667 -0.3333333), wk = 0.0092593 k( 92) = ( 0.3333333 -0.1666667 -0.1666667), wk = 0.0092593 k( 93) = ( -0.5000000 0.0000000 -0.0000000), wk = 0.0046296 k( 94) = ( -0.5000000 0.0000000 0.1666667), wk = 0.0092593 k( 95) = ( -0.5000000 0.0000000 0.3333333), wk = 0.0092593 k( 96) = ( -0.5000000 0.0000000 -0.5000000), wk = 0.0046296 k( 97) = ( -0.5000000 0.1666667 -0.0000000), wk = 0.0092593 k( 98) = ( -0.5000000 0.1666667 0.1666667), wk = 0.0092593 k( 99) = ( -0.5000000 0.1666667 0.3333333), wk = 0.0092593 k( 100) = ( -0.5000000 0.1666667 -0.5000000), wk = 0.0092593 k( 101) = ( -0.5000000 0.1666667 -0.3333333), wk = 0.0092593 k( 102) = ( -0.5000000 0.1666667 -0.1666667), wk = 0.0092593 k( 103) = ( -0.5000000 0.3333333 0.0000000), wk = 0.0092593 k( 104) = ( -0.5000000 0.3333333 0.1666667), wk = 0.0092593 k( 105) = ( -0.5000000 0.3333333 0.3333333), wk = 0.0092593 k( 106) = ( -0.5000000 0.3333333 -0.5000000), wk = 0.0092593 k( 107) = ( -0.5000000 0.3333333 -0.3333333), wk = 0.0092593 k( 108) = ( -0.5000000 0.3333333 -0.1666667), wk = 0.0092593 k( 109) = ( -0.5000000 -0.5000000 -0.0000000), wk = 0.0046296 k( 110) = ( -0.5000000 -0.5000000 0.1666667), wk = 0.0092593 k( 111) = ( -0.5000000 -0.5000000 0.3333333), wk = 0.0092593 k( 112) = ( -0.5000000 -0.5000000 -0.5000000), wk = 0.0046296 Dense grid: 16919 G-vectors FFT dimensions: ( 36, 36, 30) Smooth grid: 13083 G-vectors FFT dimensions: ( 36, 36, 27) Largest allocated arrays est. size (Mb) dimensions Kohn-Sham Wavefunctions 0.04 Mb ( 110, 26) NL pseudopotentials 0.09 Mb ( 55, 102) Each V/rho on FFT grid 0.02 Mb ( 1296) Each G-vector array 0.00 Mb ( 467) G-vector shells 0.00 Mb ( 453) Largest temporary arrays est. size (Mb) dimensions Auxiliary wavefunctions 0.17 Mb ( 110, 104) Each subspace H/S matrix 0.01 Mb ( 26, 26) Each matrix 0.08 Mb ( 102, 2, 26) Arrays for rho mixing 0.16 Mb ( 1296, 8) Initial potential from superposition of free atoms starting charge 17.99935, renormalised to 18.00000 Starting wfc are 24 randomized atomic wfcs + 2 random wfc total cpu time spent up to now is 2.1 secs per-process dynamical memory: 15.8 Mb Self-consistent Calculation iteration # 1 ecut= 32.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.00E-02, avg # of iterations = 5.6 Threshold (ethr) on eigenvalues was too large: Diagonalizing with lowered threshold Davidson diagonalization with overlap ethr = 3.51E-05, avg # of iterations = 5.3 total cpu time spent up to now is 12.4 secs total energy = -85.59456068 Ry Harris-Foulkes estimate = -85.59533756 Ry estimated scf accuracy < 0.00638109 Ry iteration # 2 ecut= 32.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.55E-05, avg # of iterations = 1.0 total cpu time spent up to now is 15.1 secs total energy = -85.59487648 Ry Harris-Foulkes estimate = -85.59483542 Ry estimated scf accuracy < 0.00044340 Ry iteration # 3 ecut= 32.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.46E-06, avg # of iterations = 3.7 total cpu time spent up to now is 19.4 secs total energy = -85.59496049 Ry Harris-Foulkes estimate = -85.59499971 Ry estimated scf accuracy < 0.00008059 Ry iteration # 4 ecut= 32.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 4.48E-07, avg # of iterations = 2.1 total cpu time spent up to now is 22.6 secs total energy = -85.59497635 Ry Harris-Foulkes estimate = -85.59498373 Ry estimated scf accuracy < 0.00001672 Ry iteration # 5 ecut= 32.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 9.29E-08, avg # of iterations = 1.9 total cpu time spent up to now is 25.6 secs total energy = -85.59498018 Ry Harris-Foulkes estimate = -85.59498054 Ry estimated scf accuracy < 0.00000091 Ry iteration # 6 ecut= 32.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 5.04E-09, avg # of iterations = 3.0 total cpu time spent up to now is 29.4 secs total energy = -85.59498044 Ry Harris-Foulkes estimate = -85.59498047 Ry estimated scf accuracy < 0.00000006 Ry iteration # 7 ecut= 32.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.57E-10, avg # of iterations = 2.0 total cpu time spent up to now is 32.5 secs End of self-consistent calculation k = 0.0000 0.0000 0.0000 ( 1649 PWs) bands (ev): -5.7274 -5.7274 -0.4774 -0.4774 -0.4340 -0.4340 4.2489 4.2489 4.4829 4.4829 5.2040 5.2040 5.2086 5.2086 6.9399 6.9399 7.2344 7.2344 10.3819 10.3819 12.0180 12.0180 12.6970 12.6970 14.8842 14.8843 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.0000 0.2044 ( 1636 PWs) bands (ev): -5.5014 -5.5014 -1.3674 -1.3674 0.2283 0.2283 4.3195 4.3195 4.7108 4.7108 5.2682 5.2682 5.5450 5.5450 6.0074 6.0074 8.0950 8.0950 9.4141 9.4141 10.8514 10.8514 11.4450 11.4450 13.9279 13.9279 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.0000 0.4088 ( 1634 PWs) bands (ev): -4.8422 -4.8422 -2.5573 -2.5573 0.7721 0.7721 4.5073 4.5073 5.1737 5.1737 5.5086 5.5086 6.1129 6.1129 6.3707 6.3707 7.6867 7.6867 7.7903 7.7903 8.9604 8.9604 9.4960 9.4960 12.4590 12.4590 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9981 0.9981 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.0000-0.6131 ( 1616 PWs) bands (ev): -3.9086 -3.9086 -3.7068 -3.7068 1.0133 1.0133 4.6097 4.6097 5.4072 5.4072 6.2377 6.2377 6.2838 6.2838 7.1833 7.1833 7.2122 7.2122 7.3354 7.3354 7.6169 7.6169 8.0987 8.0987 11.8240 11.8240 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 k = 0.0000 0.1955-0.0031 ( 1643 PWs) bands (ev): -5.4994 -5.4994 -0.9725 -0.9725 -0.7172 -0.7172 3.5530 3.5530 4.1405 4.1405 5.7591 5.7591 6.4286 6.4286 7.4529 7.4529 8.2297 8.2297 9.7702 9.7702 11.2768 11.2768 12.1364 12.1364 14.0553 14.0553 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.1955 0.2012 ( 1651 PWs) bands (ev): -5.2869 -5.2869 -1.4194 -1.4194 -0.4540 -0.4540 3.8953 3.8953 4.5852 4.5852 5.0439 5.0439 6.0241 6.0241 7.8959 7.8959 8.0070 8.0070 8.3198 8.3198 11.1047 11.1047 12.3966 12.3966 13.4641 13.4641 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.1955 0.4056 ( 1637 PWs) bands (ev): -4.6529 -4.6529 -2.4339 -2.4339 0.0336 0.0336 4.5427 4.5427 4.8254 4.8254 5.2225 5.2225 5.7310 5.7310 6.0495 6.0495 7.4152 7.4152 8.8898 8.8898 9.7142 9.7142 10.8862 10.8862 12.3893 12.3893 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.1955-0.6163 ( 1637 PWs) bands (ev): -3.7444 -3.7444 -3.5302 -3.5302 0.3213 0.3213 4.4516 4.4516 4.7604 4.7604 5.4235 5.4235 5.8671 5.8671 6.2975 6.2975 7.1526 7.1526 8.2419 8.2419 9.2344 9.2344 9.9776 9.9776 12.4625 12.4625 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.1955-0.4119 ( 1640 PWs) bands (ev): -4.6131 -4.6131 -2.5399 -2.5399 0.1871 0.1871 3.6566 3.6566 4.1710 4.1710 6.1902 6.1902 6.9194 6.9194 7.0773 7.0773 7.5834 7.5834 7.8924 7.8924 8.2630 8.2630 11.2551 11.2551 12.8684 12.8684 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.1955-0.2075 ( 1635 PWs) bands (ev): -5.2677 -5.2677 -1.5917 -1.5917 -0.2226 -0.2226 3.5407 3.5407 3.8182 3.8182 6.2377 6.2377 6.6961 6.6961 7.1701 7.1701 8.3703 8.3703 8.8027 8.8027 10.0970 10.0970 11.9461 11.9461 12.9544 12.9544 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.3909-0.0063 ( 1641 PWs) bands (ev): -4.8252 -4.8252 -2.3120 -2.3120 -1.0633 -1.0633 2.9106 2.9106 4.8461 4.8461 6.2720 6.2720 7.8500 7.8500 8.1146 8.1146 8.4607 8.4607 10.2372 10.2372 10.9013 10.9013 11.1603 11.1603 12.5860 12.5860 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.3909 0.1981 ( 1641 PWs) bands (ev): -4.6453 -4.6453 -2.0130 -2.0130 -1.3949 -1.3949 3.2060 3.2060 5.0783 5.0783 5.9171 5.9171 5.9868 5.9868 7.1596 7.1596 7.9885 7.9885 11.1624 11.1624 11.2381 11.2381 12.4742 12.4742 13.8401 13.8401 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.3909 0.4025 ( 1644 PWs) bands (ev): -4.0948 -4.0948 -2.0973 -2.0973 -1.4441 -1.4441 3.9275 3.9275 4.0339 4.0339 4.5323 4.5323 5.7983 5.7983 6.3624 6.3624 7.7227 7.7227 10.8955 10.8955 11.6189 11.6189 12.3598 12.3598 13.3868 13.3868 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.3909-0.6194 ( 1641 PWs) bands (ev): -3.3597 -3.3597 -3.0024 -3.0024 -0.9232 -0.9232 2.7528 2.7528 4.5750 4.5750 4.8409 4.8409 5.4036 5.4036 5.7511 5.7511 8.5746 8.5746 9.8854 9.8854 11.1516 11.1516 12.0100 12.0100 14.0161 14.0162 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.3909-0.4151 ( 1646 PWs) bands (ev): -3.9630 -3.9630 -2.6856 -2.6856 -0.7029 -0.7029 2.5098 2.5098 3.7230 3.7230 5.5672 5.5672 6.3087 6.3087 7.1545 7.1545 8.9288 8.9288 9.5336 9.5336 9.9800 9.9800 11.7238 11.7238 14.4453 14.4453 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9998 0.9998 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.3909-0.2107 ( 1637 PWs) bands (ev): -4.5892 -4.5892 -2.4451 -2.4451 -0.8257 -0.8257 3.0925 3.0925 3.4259 3.4259 6.4235 6.4235 8.0389 8.0389 8.2152 8.2152 8.9096 8.9096 9.2928 9.2928 10.3169 10.3169 10.5830 10.5830 12.6952 12.6952 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000-0.5864 0.0094 ( 1634 PWs) bands (ev): -3.8708 -3.8708 -3.5743 -3.5743 -1.1977 -1.1977 2.6767 2.6767 6.3048 6.3048 6.3134 6.3134 6.4648 6.4648 9.0632 9.0632 9.1976 9.1976 9.7222 9.7222 10.0876 10.0876 11.9813 11.9813 12.7374 12.7374 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.2178 0.2178 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000-0.5864 0.2138 ( 1641 PWs) bands (ev): -3.7155 -3.7155 -3.3836 -3.3836 -1.2312 -1.2312 2.9242 2.9242 4.3318 4.3318 5.6462 5.6462 7.4482 7.4482 8.1771 8.1771 8.5863 8.5863 10.0791 10.0791 10.9766 10.9766 12.4516 12.4516 13.5293 13.5293 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000-0.5864 0.4182 ( 1643 PWs) bands (ev): -3.3520 -3.3520 -2.8527 -2.8527 -1.4724 -1.4724 2.7173 2.7173 3.6337 3.6337 4.7801 4.7801 5.9940 5.9940 6.6448 6.6448 9.7001 9.7001 10.6110 10.6110 11.8098 11.8098 12.0031 12.0031 15.2479 15.2479 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000-0.5864-0.6037 ( 1640 PWs) bands (ev): -3.1319 -3.1319 -2.2537 -2.2537 -1.9499 -1.9499 2.0631 2.0631 4.5337 4.5337 4.5797 4.5797 5.2456 5.2456 5.3905 5.3905 10.7502 10.7502 10.8614 10.8614 10.9933 10.9933 12.4255 12.4255 16.0109 16.0109 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1667-0.1021-0.0031 ( 1643 PWs) bands (ev): -5.4994 -5.4994 -0.9725 -0.9725 -0.7172 -0.7172 3.5530 3.5530 4.1405 4.1405 5.7591 5.7591 6.4286 6.4286 7.4529 7.4529 8.2297 8.2297 9.7702 9.7702 11.2768 11.2768 12.1364 12.1364 14.0553 14.0553 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1667-0.1021 0.2012 ( 1651 PWs) bands (ev): -5.2869 -5.2869 -1.4194 -1.4194 -0.4540 -0.4540 3.8953 3.8953 4.5852 4.5852 5.0439 5.0439 6.0241 6.0241 7.8959 7.8959 8.0070 8.0070 8.3198 8.3198 11.1047 11.1047 12.3966 12.3966 13.4641 13.4641 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1667-0.1021 0.4056 ( 1637 PWs) bands (ev): -4.6529 -4.6529 -2.4339 -2.4339 0.0336 0.0336 4.5427 4.5427 4.8254 4.8254 5.2225 5.2225 5.7310 5.7310 6.0495 6.0495 7.4152 7.4152 8.8898 8.8898 9.7142 9.7142 10.8862 10.8862 12.3893 12.3893 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1667-0.1021-0.6163 ( 1637 PWs) bands (ev): -3.7444 -3.7444 -3.5302 -3.5302 0.3213 0.3213 4.4516 4.4516 4.7604 4.7604 5.4235 5.4235 5.8671 5.8671 6.2975 6.2975 7.1526 7.1526 8.2419 8.2419 9.2344 9.2344 9.9776 9.9776 12.4625 12.4625 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1667-0.1021-0.4119 ( 1640 PWs) bands (ev): -4.6131 -4.6131 -2.5399 -2.5399 0.1871 0.1871 3.6566 3.6566 4.1710 4.1710 6.1902 6.1902 6.9194 6.9194 7.0773 7.0773 7.5834 7.5834 7.8924 7.8924 8.2630 8.2630 11.2551 11.2551 12.8684 12.8684 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1667-0.1021-0.2075 ( 1635 PWs) bands (ev): -5.2677 -5.2677 -1.5917 -1.5917 -0.2226 -0.2226 3.5407 3.5407 3.8182 3.8182 6.2377 6.2377 6.6961 6.6961 7.1701 7.1701 8.3703 8.3703 8.8027 8.8027 10.0970 10.0970 11.9461 11.9461 12.9544 12.9544 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1667 0.0933-0.0063 ( 1641 PWs) bands (ev): -5.5085 -5.5085 -1.0341 -1.0341 -0.6654 -0.6654 3.7084 3.7084 4.0512 4.0512 5.8694 5.8694 6.3562 6.3562 7.6149 7.6149 7.9231 7.9231 9.9290 9.9290 11.4021 11.4021 12.0092 12.0092 13.3949 13.3949 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1667 0.0933 0.1981 ( 1648 PWs) bands (ev): -5.3014 -5.3014 -1.5541 -1.5541 -0.1506 -0.1506 3.5773 3.5773 3.8580 3.8580 6.0389 6.0389 6.6890 6.6890 7.1269 7.1269 8.1605 8.1605 8.9031 8.9031 9.9766 9.9766 12.2510 12.2510 12.6685 12.6685 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1667 0.0933 0.4025 ( 1627 PWs) bands (ev): -4.6682 -4.6682 -2.4649 -2.4649 0.2114 0.2114 3.6405 3.6405 4.3701 4.3701 5.8199 5.8199 7.0066 7.0066 7.1516 7.1516 7.6162 7.6162 7.8264 7.8264 8.0194 8.0194 11.4935 11.4935 12.8780 12.8780 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1667 0.0933-0.6194 ( 1628 PWs) bands (ev): -3.7325 -3.7325 -3.5474 -3.5474 0.2255 0.2255 4.5192 4.5192 5.0041 5.0041 5.5705 5.5705 5.7914 5.7914 6.2561 6.2561 7.1833 7.1833 8.2271 8.2271 8.9823 8.9823 10.0774 10.0774 12.6771 12.6774 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9907 0.9907 0.0000 0.0000 0.0000 0.0000 k = 0.1667 0.0933-0.4151 ( 1615 PWs) bands (ev): -4.6092 -4.6092 -2.5016 -2.5016 -0.1378 -0.1378 4.6866 4.6866 5.0185 5.0185 5.2471 5.2471 5.9126 5.9126 6.1416 6.1416 7.6045 7.6045 8.7799 8.7799 9.6435 9.6435 10.5123 10.5123 12.6127 12.6127 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1667 0.0933-0.2107 ( 1631 PWs) bands (ev): -5.2700 -5.2700 -1.4449 -1.4449 -0.5920 -0.5920 4.0077 4.0077 4.5785 4.5785 5.2427 5.2427 6.1557 6.1557 7.7762 7.7762 8.1585 8.1585 8.4812 8.4812 10.9666 10.9666 12.0195 12.0195 13.8454 13.8455 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1667 0.2888-0.0094 ( 1640 PWs) bands (ev): -5.0662 -5.0662 -1.6153 -1.6153 -1.4089 -1.4089 3.9005 3.9005 3.9747 3.9747 6.3078 6.3078 6.7032 6.7032 8.8398 8.8398 9.1919 9.1919 9.5717 9.5717 9.9628 9.9628 12.0409 12.0409 12.9107 12.9107 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1667 0.2888 0.1949 ( 1646 PWs) bands (ev): -4.8768 -4.8768 -1.7861 -1.7861 -1.1467 -1.1467 3.3159 3.3159 4.3844 4.3844 6.1095 6.1095 6.4969 6.4969 7.1612 7.1612 8.7624 8.7624 9.8281 9.8281 10.6885 10.6885 11.9176 11.9176 12.7405 12.7405 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1667 0.2888 0.3993 ( 1634 PWs) bands (ev): -4.2852 -4.2852 -2.3282 -2.3282 -0.7977 -0.7977 3.0561 3.0561 4.4219 4.4219 5.2070 5.2070 6.4041 6.4041 6.4935 6.4935 8.0707 8.0707 9.3111 9.3111 10.4093 10.4093 12.1343 12.1343 13.3485 13.3485 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1667 0.2888-0.6226 ( 1635 PWs) bands (ev): -3.4224 -3.4224 -3.2289 -3.2289 -0.6671 -0.6671 3.7125 3.7125 3.7696 3.7696 4.3345 4.3345 6.8712 6.8712 7.3278 7.3278 7.6183 7.6183 7.8394 7.8394 11.1915 11.1915 11.4327 11.4327 13.5945 13.5945 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1667 0.2888-0.4182 ( 1628 PWs) bands (ev): -4.1865 -4.1865 -2.4623 -2.4623 -0.9133 -0.9133 3.1024 3.1024 4.5183 4.5183 5.2245 5.2245 6.5959 6.5959 6.7003 6.7003 8.2610 8.2610 9.0168 9.0168 10.3998 10.3998 11.7800 11.7800 13.5944 13.5944 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.8939 0.8939 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1667 0.2888-0.2138 ( 1628 PWs) bands (ev): -4.8260 -4.8260 -1.8467 -1.8467 -1.2613 -1.2613 3.3582 3.3582 4.3474 4.3474 6.1862 6.1862 6.8118 6.8118 7.3009 7.3009 9.1424 9.1424 9.5913 9.5913 10.4752 10.4752 11.5736 11.5736 12.9761 12.9761 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0008 0.0008 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1667-0.6885 0.0063 ( 1640 PWs) bands (ev): -4.1992 -4.1992 -2.8674 -2.8674 -1.8492 -1.8492 3.6568 3.6568 5.3181 5.3181 6.6120 6.6120 7.1904 7.1904 7.3168 7.3168 8.4946 8.4946 10.7392 10.7392 11.6260 11.6260 12.1551 12.1551 12.5408 12.5408 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1667-0.6885 0.2107 ( 1639 PWs) bands (ev): -4.0569 -4.0569 -2.6287 -2.6287 -1.8488 -1.8488 3.3760 3.3760 5.2594 5.2594 5.4803 5.4803 6.0948 6.0948 7.2224 7.2224 9.4524 9.4524 10.0128 10.0128 12.1874 12.1874 12.3247 12.3247 13.6323 13.6323 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1667-0.6885 0.4151 ( 1640 PWs) bands (ev): -3.5958 -3.5958 -2.1747 -2.1747 -1.9780 -1.9780 3.0383 3.0383 3.4851 3.4851 4.3668 4.3668 6.0336 6.0336 8.0042 8.0042 8.6697 8.6697 10.3415 10.3415 11.7755 11.7755 12.0171 12.0171 14.6191 14.6191 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1667-0.6885-0.6068 ( 1639 PWs) bands (ev): -3.0509 -3.0509 -2.5793 -2.5793 -1.6882 -1.6882 2.4307 2.4307 3.3813 3.3813 3.6407 3.6407 6.8033 6.8033 7.1869 7.1869 9.4731 9.4731 9.7586 9.7586 11.2742 11.2742 11.8415 11.8415 15.3561 15.3561 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1667-0.6885-0.4025 ( 1642 PWs) bands (ev): -3.3683 -3.3683 -2.7821 -2.7821 -1.5802 -1.5802 2.5567 2.5567 3.6275 3.6275 4.7276 4.7276 6.2082 6.2082 8.3321 8.3321 8.7686 8.7686 10.3448 10.3448 10.7115 10.7115 11.7965 11.7965 15.4483 15.4484 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1667-0.6885-0.1981 ( 1638 PWs) bands (ev): -3.9570 -3.9570 -2.8527 -2.8527 -1.7385 -1.7385 3.7691 3.7691 3.8256 3.8256 6.2255 6.2255 6.6656 6.6656 7.9446 7.9446 8.9315 8.9315 10.3816 10.3816 11.2922 11.2922 11.6300 11.6300 13.2584 13.2584 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9998 0.9998 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1667-0.4931 0.0031 ( 1641 PWs) bands (ev): -4.1548 -4.1548 -2.9339 -2.9339 -1.8139 -1.8139 3.6327 3.6327 5.2880 5.2880 6.5634 6.5634 7.0931 7.0931 7.4703 7.4703 8.2979 8.2979 10.8022 10.8022 11.9341 11.9341 12.1013 12.1013 12.4136 12.4136 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1667-0.4931 0.2075 ( 1639 PWs) bands (ev): -3.9446 -3.9446 -2.9079 -2.9079 -1.6358 -1.6358 3.6552 3.6552 3.8933 3.8933 6.0918 6.0918 6.5452 6.5452 7.7509 7.7509 9.0438 9.0438 10.7164 10.7164 11.2876 11.2876 11.5965 11.5965 13.1998 13.1998 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.5378 0.5378 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1667-0.4931 0.4119 ( 1645 PWs) bands (ev): -3.4083 -3.4083 -2.7790 -2.7790 -1.4544 -1.4544 2.6235 2.6235 3.5283 3.5283 4.4910 4.4910 6.0995 6.0995 8.3379 8.3379 8.9051 8.9051 10.2327 10.2327 10.7227 10.7227 12.0022 12.0022 15.3959 15.3959 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1667-0.4931-0.6100 ( 1645 PWs) bands (ev): -3.0487 -3.0487 -2.6103 -2.6103 -1.5967 -1.5967 2.3745 2.3745 3.2690 3.2690 3.7368 3.7368 6.6997 6.6997 7.2228 7.2228 9.0532 9.0532 9.6568 9.6568 11.6960 11.6960 11.9817 11.9817 15.9205 15.9206 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.3682 0.3682 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1667-0.4931-0.4056 ( 1636 PWs) bands (ev): -3.5295 -3.5295 -2.2870 -2.2870 -1.9381 -1.9381 3.0696 3.0696 3.3390 3.3390 4.5643 4.5643 6.1166 6.1166 7.6597 7.6597 8.4730 8.4730 10.4169 10.4169 11.7640 11.7640 12.3164 12.3164 14.8924 14.8924 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1667-0.4931-0.2012 ( 1649 PWs) bands (ev): -3.9920 -3.9920 -2.6889 -2.6889 -1.8766 -1.8766 3.4797 3.4797 5.0785 5.0785 5.4894 5.4894 5.9838 5.9838 7.4302 7.4302 9.5807 9.5807 9.8103 9.8103 12.2301 12.2301 12.3091 12.3091 13.6646 13.6646 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1667-0.2976-0.0000 ( 1638 PWs) bands (ev): -5.0391 -5.0391 -1.6733 -1.6733 -1.3462 -1.3462 3.7807 3.7807 3.9472 3.9472 6.2513 6.2513 6.7010 6.7010 8.7294 8.7294 9.4441 9.4441 9.5205 9.5205 9.7339 9.7339 12.3276 12.3276 13.4141 13.4141 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1667-0.2976 0.2044 ( 1640 PWs) bands (ev): -4.8267 -4.8267 -1.8671 -1.8671 -1.1267 -1.1267 3.3913 3.3913 4.1379 4.1379 5.9461 5.9461 6.7839 6.7839 7.1047 7.1047 8.9044 8.9044 9.8933 9.8933 10.6940 10.6940 11.8227 11.8227 12.8622 12.8622 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1667-0.2976 0.4088 ( 1651 PWs) bands (ev): -4.2207 -4.2207 -2.4198 -2.4198 -0.7372 -0.7372 3.0707 3.0707 4.3059 4.3059 5.0233 5.0233 6.3689 6.3689 6.6846 6.6846 7.9186 7.9186 9.3394 9.3394 10.5666 10.5666 12.0729 12.0729 13.4437 13.4438 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1667-0.2976-0.6131 ( 1650 PWs) bands (ev): -3.4433 -3.4433 -3.2026 -3.2026 -0.5259 -0.5259 3.5761 3.5761 3.6423 3.6423 4.3431 4.3431 6.6716 6.6716 7.1327 7.1327 7.4724 7.4724 7.9926 7.9926 11.3832 11.3832 11.5339 11.5339 13.8192 13.8192 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1667-0.2976-0.4088 ( 1651 PWs) bands (ev): -4.2207 -4.2207 -2.4198 -2.4198 -0.7372 -0.7372 3.0707 3.0707 4.3059 4.3059 5.0233 5.0233 6.3689 6.3689 6.6846 6.6846 7.9186 7.9186 9.3394 9.3394 10.5666 10.5666 12.0729 12.0729 13.4437 13.4437 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1667-0.2976-0.2044 ( 1640 PWs) bands (ev): -4.8267 -4.8267 -1.8671 -1.8671 -1.1267 -1.1267 3.3913 3.3913 4.1379 4.1379 5.9461 5.9461 6.7839 6.7839 7.1047 7.1047 8.9044 8.9044 9.8933 9.8933 10.6940 10.6940 11.8227 11.8227 12.8622 12.8622 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3333-0.2043-0.0063 ( 1641 PWs) bands (ev): -4.8252 -4.8252 -2.3120 -2.3120 -1.0633 -1.0633 2.9106 2.9106 4.8461 4.8461 6.2720 6.2720 7.8500 7.8500 8.1146 8.1146 8.4607 8.4607 10.2372 10.2372 10.9013 10.9013 11.1603 11.1603 12.5860 12.5860 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3333-0.2043 0.1981 ( 1641 PWs) bands (ev): -4.6453 -4.6453 -2.0130 -2.0130 -1.3949 -1.3949 3.2060 3.2060 5.0783 5.0783 5.9171 5.9171 5.9868 5.9868 7.1596 7.1596 7.9885 7.9885 11.1624 11.1624 11.2381 11.2381 12.4742 12.4742 13.8401 13.8401 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3333-0.2043 0.4025 ( 1644 PWs) bands (ev): -4.0948 -4.0948 -2.0973 -2.0973 -1.4441 -1.4441 3.9275 3.9275 4.0339 4.0339 4.5323 4.5323 5.7983 5.7983 6.3624 6.3624 7.7227 7.7227 10.8955 10.8955 11.6189 11.6189 12.3598 12.3598 13.3868 13.3868 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3333-0.2043-0.6194 ( 1641 PWs) bands (ev): -3.3597 -3.3597 -3.0024 -3.0024 -0.9232 -0.9232 2.7528 2.7528 4.5750 4.5750 4.8409 4.8409 5.4036 5.4036 5.7511 5.7511 8.5746 8.5746 9.8854 9.8854 11.1516 11.1516 12.0100 12.0100 14.0161 14.0161 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3333-0.2043-0.4151 ( 1646 PWs) bands (ev): -3.9630 -3.9630 -2.6856 -2.6856 -0.7029 -0.7029 2.5098 2.5098 3.7230 3.7230 5.5672 5.5672 6.3087 6.3087 7.1545 7.1545 8.9288 8.9288 9.5336 9.5336 9.9800 9.9800 11.7238 11.7238 14.4453 14.4453 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9998 0.9998 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3333-0.2043-0.2107 ( 1637 PWs) bands (ev): -4.5892 -4.5892 -2.4451 -2.4451 -0.8257 -0.8257 3.0925 3.0925 3.4259 3.4259 6.4235 6.4235 8.0389 8.0389 8.2152 8.2152 8.9096 8.9096 9.2928 9.2928 10.3169 10.3169 10.5830 10.5830 12.6952 12.6952 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3333-0.0088-0.0094 ( 1640 PWs) bands (ev): -5.0662 -5.0662 -1.6153 -1.6153 -1.4089 -1.4089 3.9005 3.9005 3.9747 3.9747 6.3078 6.3078 6.7032 6.7032 8.8398 8.8398 9.1919 9.1919 9.5717 9.5717 9.9628 9.9628 12.0409 12.0409 12.9107 12.9107 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3333-0.0088 0.1949 ( 1646 PWs) bands (ev): -4.8768 -4.8768 -1.7861 -1.7861 -1.1467 -1.1467 3.3159 3.3159 4.3844 4.3844 6.1095 6.1095 6.4969 6.4969 7.1612 7.1612 8.7624 8.7624 9.8281 9.8281 10.6885 10.6885 11.9176 11.9176 12.7405 12.7405 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3333-0.0088 0.3993 ( 1634 PWs) bands (ev): -4.2852 -4.2852 -2.3282 -2.3282 -0.7977 -0.7977 3.0561 3.0561 4.4219 4.4219 5.2070 5.2070 6.4041 6.4041 6.4935 6.4935 8.0707 8.0707 9.3111 9.3111 10.4093 10.4093 12.1343 12.1343 13.3485 13.3485 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3333-0.0088-0.6226 ( 1635 PWs) bands (ev): -3.4224 -3.4224 -3.2289 -3.2289 -0.6671 -0.6671 3.7125 3.7125 3.7696 3.7696 4.3345 4.3345 6.8712 6.8712 7.3278 7.3278 7.6183 7.6183 7.8394 7.8394 11.1915 11.1915 11.4327 11.4327 13.5945 13.5946 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3333-0.0088-0.4182 ( 1628 PWs) bands (ev): -4.1865 -4.1865 -2.4623 -2.4623 -0.9133 -0.9133 3.1024 3.1024 4.5183 4.5183 5.2245 5.2245 6.5959 6.5959 6.7003 6.7003 8.2610 8.2610 9.0168 9.0168 10.3998 10.3998 11.7800 11.7800 13.5944 13.5944 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.8939 0.8939 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3333-0.0088-0.2138 ( 1628 PWs) bands (ev): -4.8260 -4.8260 -1.8467 -1.8467 -1.2613 -1.2613 3.3582 3.3582 4.3474 4.3474 6.1862 6.1862 6.8118 6.8118 7.3009 7.3009 9.1424 9.1424 9.5913 9.5913 10.4752 10.4752 11.5736 11.5736 12.9761 12.9761 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0008 0.0008 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3333 0.1867-0.0126 ( 1637 PWs) bands (ev): -4.8633 -4.8633 -2.3829 -2.3829 -0.9601 -0.9601 3.0543 3.0543 4.8796 4.8796 6.0321 6.0321 7.9439 7.9439 8.3014 8.3014 8.7432 8.7432 10.3120 10.3120 10.6148 10.6148 11.1468 11.1468 12.0729 12.0729 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3333 0.1867 0.1918 ( 1642 PWs) bands (ev): -4.6747 -4.6747 -2.3992 -2.3992 -0.7519 -0.7519 3.2659 3.2659 3.4492 3.4492 6.0502 6.0502 8.2539 8.2539 8.4304 8.4304 8.8543 8.8543 9.2171 9.2171 9.9704 9.9704 10.8152 10.8152 12.4814 12.4814 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3333 0.1867 0.3962 ( 1632 PWs) bands (ev): -4.0835 -4.0835 -2.5539 -2.5539 -0.7640 -0.7640 2.5434 2.5434 3.9295 3.9295 5.4682 5.4682 6.5421 6.5421 7.1996 7.1996 8.8075 8.8075 9.4949 9.4949 9.6917 9.6917 11.9397 11.9397 14.2471 14.2471 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3333 0.1867-0.6257 ( 1634 PWs) bands (ev): -3.2115 -3.2115 -3.1674 -3.1674 -1.1008 -1.1008 2.8173 2.8173 4.9195 4.9195 5.0963 5.0963 5.5521 5.5521 5.6932 5.6932 8.6353 8.6353 9.7206 9.7206 10.7590 10.7590 12.1320 12.1320 14.1870 14.1870 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3333 0.1867-0.4214 ( 1632 PWs) bands (ev): -4.0179 -4.0179 -2.2371 -2.2371 -1.6089 -1.6089 4.0632 4.0632 4.1489 4.1489 4.7356 4.7356 6.0232 6.0232 6.6318 6.6318 7.8463 7.8463 10.6275 10.6275 11.5671 11.5671 11.8611 11.8611 13.5076 13.5076 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3333 0.1867-0.2170 ( 1630 PWs) bands (ev): -4.6293 -4.6293 -2.1879 -2.1879 -1.3598 -1.3598 3.3296 3.3296 5.0741 5.0741 5.9407 5.9407 6.2875 6.2875 7.3315 7.3315 8.3399 8.3399 10.8405 10.8405 11.1485 11.1485 12.1985 12.1985 13.9179 13.9180 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3333-0.7907 0.0031 ( 1639 PWs) bands (ev): -4.2358 -4.2358 -2.9313 -2.9313 -1.7441 -1.7441 3.7783 3.7783 5.3223 5.3223 6.2752 6.2752 7.2320 7.2320 7.6142 7.6142 8.5267 8.5267 10.9621 10.9621 11.8081 11.8081 11.9439 11.9439 12.0418 12.0418 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3333-0.7907 0.2075 ( 1646 PWs) bands (ev): -4.0655 -4.0655 -2.8144 -2.8144 -1.6259 -1.6259 3.6991 3.6991 4.0020 4.0020 6.1205 6.1205 6.5627 6.5627 7.8305 7.8305 9.0766 9.0766 10.7719 10.7719 11.2469 11.2469 11.4574 11.4574 12.9603 12.9603 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0942 0.0942 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3333-0.7907 0.4119 ( 1640 PWs) bands (ev): -3.5354 -3.5354 -2.6318 -2.6318 -1.5632 -1.5632 2.6276 2.6276 3.5549 3.5549 4.7821 4.7821 6.2637 6.2637 8.3865 8.3865 8.8055 8.8055 10.3026 10.3026 10.8459 10.8459 11.6214 11.6214 15.0571 15.0571 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3333-0.7907-0.6100 ( 1645 PWs) bands (ev): -2.8668 -2.8668 -2.7834 -2.7834 -1.7847 -1.7847 2.4731 2.4731 3.4791 3.4791 3.7112 3.7112 7.1759 7.1759 7.3364 7.3364 9.1966 9.1966 9.5177 9.5177 11.4053 11.4053 11.6759 11.6759 15.6364 15.6364 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3333-0.7907-0.4056 ( 1637 PWs) bands (ev): -3.4695 -3.4695 -2.4295 -2.4295 -1.9989 -1.9989 3.0499 3.0499 3.5323 3.5323 4.6767 4.6767 6.2764 6.2764 7.9892 7.9892 8.8420 8.8420 10.0735 10.0735 11.3093 11.3093 12.1611 12.1611 14.8767 14.8767 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3333-0.7907-0.2012 ( 1635 PWs) bands (ev): -4.0148 -4.0148 -2.7768 -2.7768 -1.8161 -1.8161 3.4297 3.4297 5.2993 5.2993 5.7573 5.7573 5.9445 5.9445 7.4624 7.4624 9.5846 9.5846 10.0742 10.0742 11.9448 11.9448 12.1018 12.1018 13.6691 13.6691 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3333-0.5952-0.0000 ( 1640 PWs) bands (ev): -3.3715 -3.3715 -3.2013 -3.2013 -2.7545 -2.7545 5.4127 5.4127 5.4764 5.4764 5.6215 5.6215 6.8520 6.8520 7.1061 7.1061 7.4325 7.4325 12.3542 12.3542 12.4011 12.4011 12.4643 12.4643 12.8972 12.8972 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3333-0.5952 0.2044 ( 1629 PWs) bands (ev): -3.2226 -3.2226 -3.0416 -3.0416 -2.6226 -2.6226 4.4157 4.4157 4.7010 4.7010 4.7886 4.7886 7.3739 7.3739 7.4879 7.4879 7.5574 7.5574 11.8280 11.8280 12.0305 12.0305 12.2303 12.2303 14.0468 14.0471 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3333-0.5952 0.4088 ( 1640 PWs) bands (ev): -2.8742 -2.8742 -2.6433 -2.6433 -2.3456 -2.3456 3.0962 3.0962 3.3720 3.3720 3.4788 3.4788 7.9898 7.9898 8.1798 8.1798 8.3814 8.3814 10.6206 10.6206 10.9787 10.9787 11.2347 11.2347 16.3478 16.3478 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3333-0.5952-0.6131 ( 1644 PWs) bands (ev): -2.6642 -2.6642 -2.3123 -2.3123 -2.2736 -2.2736 2.5963 2.5963 2.7478 2.7478 2.8338 2.8338 8.5634 8.5634 8.8558 8.8558 9.1186 9.1186 9.7458 9.7458 10.0678 10.0678 10.3994 10.3994 17.4730 17.4731 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0047 0.0047 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3333-0.5952-0.4088 ( 1640 PWs) bands (ev): -2.8742 -2.8742 -2.6433 -2.6433 -2.3456 -2.3456 3.0962 3.0962 3.3720 3.3720 3.4788 3.4788 7.9898 7.9898 8.1798 8.1798 8.3814 8.3814 10.6206 10.6206 10.9787 10.9787 11.2347 11.2347 16.3478 16.3478 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3333-0.5952-0.2044 ( 1629 PWs) bands (ev): -3.2226 -3.2226 -3.0416 -3.0416 -2.6226 -2.6226 4.4157 4.4157 4.7010 4.7010 4.7886 4.7886 7.3739 7.3739 7.4879 7.4879 7.5574 7.5574 11.8280 11.8280 12.0305 12.0305 12.2303 12.2303 14.0469 14.0472 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3333-0.3997-0.0031 ( 1641 PWs) bands (ev): -4.1548 -4.1548 -2.9339 -2.9339 -1.8139 -1.8139 3.6327 3.6327 5.2880 5.2880 6.5634 6.5634 7.0931 7.0931 7.4703 7.4703 8.2979 8.2979 10.8022 10.8022 11.9341 11.9341 12.1013 12.1013 12.4136 12.4136 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3333-0.3997 0.2012 ( 1649 PWs) bands (ev): -3.9920 -3.9920 -2.6889 -2.6889 -1.8766 -1.8766 3.4797 3.4797 5.0785 5.0785 5.4894 5.4894 5.9838 5.9838 7.4302 7.4302 9.5807 9.5807 9.8103 9.8103 12.2301 12.2301 12.3091 12.3091 13.6646 13.6646 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3333-0.3997 0.4056 ( 1636 PWs) bands (ev): -3.5295 -3.5295 -2.2870 -2.2870 -1.9381 -1.9381 3.0696 3.0696 3.3390 3.3390 4.5643 4.5643 6.1166 6.1166 7.6597 7.6597 8.4730 8.4730 10.4169 10.4169 11.7640 11.7640 12.3164 12.3164 14.8924 14.8924 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3333-0.3997-0.6163 ( 1645 PWs) bands (ev): -3.0487 -3.0487 -2.6103 -2.6103 -1.5967 -1.5967 2.3745 2.3745 3.2690 3.2690 3.7368 3.7368 6.6997 6.6997 7.2228 7.2228 9.0532 9.0532 9.6568 9.6568 11.6960 11.6960 11.9817 11.9817 15.9205 15.9205 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.3682 0.3682 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3333-0.3997-0.4119 ( 1645 PWs) bands (ev): -3.4083 -3.4083 -2.7790 -2.7790 -1.4544 -1.4544 2.6235 2.6235 3.5283 3.5283 4.4910 4.4910 6.0995 6.0995 8.3379 8.3379 8.9051 8.9051 10.2327 10.2327 10.7227 10.7227 12.0022 12.0022 15.3959 15.3959 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3333-0.3997-0.2075 ( 1639 PWs) bands (ev): -3.9446 -3.9446 -2.9079 -2.9079 -1.6358 -1.6358 3.6552 3.6552 3.8933 3.8933 6.0918 6.0918 6.5452 6.5452 7.7509 7.7509 9.0438 9.0438 10.7164 10.7164 11.2876 11.2876 11.5965 11.5965 13.1998 13.1998 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.5378 0.5378 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.5000 0.3064 0.0094 ( 1634 PWs) bands (ev): -3.8708 -3.8708 -3.5743 -3.5743 -1.1977 -1.1977 2.6767 2.6767 6.3048 6.3048 6.3134 6.3134 6.4648 6.4648 9.0632 9.0632 9.1976 9.1976 9.7222 9.7222 10.0876 10.0876 11.9813 11.9813 12.7374 12.7374 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.2178 0.2178 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.5000 0.3064 0.2138 ( 1641 PWs) bands (ev): -3.7155 -3.7155 -3.3836 -3.3836 -1.2312 -1.2312 2.9242 2.9242 4.3318 4.3318 5.6462 5.6462 7.4482 7.4482 8.1771 8.1771 8.5863 8.5863 10.0791 10.0791 10.9766 10.9766 12.4516 12.4516 13.5293 13.5293 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.5000 0.3064 0.4182 ( 1643 PWs) bands (ev): -3.3520 -3.3520 -2.8527 -2.8527 -1.4724 -1.4724 2.7173 2.7173 3.6337 3.6337 4.7801 4.7801 5.9940 5.9940 6.6448 6.6448 9.7001 9.7001 10.6110 10.6110 11.8098 11.8098 12.0031 12.0031 15.2479 15.2479 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.5000 0.3064-0.6037 ( 1640 PWs) bands (ev): -3.1319 -3.1319 -2.2537 -2.2537 -1.9499 -1.9499 2.0631 2.0631 4.5337 4.5337 4.5797 4.5797 5.2456 5.2456 5.3905 5.3905 10.7502 10.7502 10.8614 10.8614 10.9933 10.9933 12.4255 12.4255 16.0109 16.0109 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.5000 0.5019 0.0063 ( 1640 PWs) bands (ev): -4.1992 -4.1992 -2.8674 -2.8674 -1.8492 -1.8492 3.6568 3.6568 5.3181 5.3181 6.6120 6.6120 7.1904 7.1904 7.3168 7.3168 8.4946 8.4946 10.7392 10.7392 11.6260 11.6260 12.1551 12.1551 12.5408 12.5408 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.5000 0.5019 0.2107 ( 1639 PWs) bands (ev): -4.0569 -4.0569 -2.6287 -2.6287 -1.8488 -1.8488 3.3760 3.3760 5.2594 5.2594 5.4803 5.4803 6.0948 6.0948 7.2224 7.2224 9.4524 9.4524 10.0128 10.0128 12.1874 12.1874 12.3247 12.3247 13.6323 13.6323 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.5000 0.5019 0.4151 ( 1640 PWs) bands (ev): -3.5958 -3.5958 -2.1747 -2.1747 -1.9780 -1.9780 3.0383 3.0383 3.4851 3.4851 4.3668 4.3668 6.0336 6.0336 8.0042 8.0042 8.6697 8.6697 10.3415 10.3415 11.7755 11.7755 12.0171 12.0171 14.6191 14.6191 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.5000 0.5019-0.6068 ( 1639 PWs) bands (ev): -3.0509 -3.0509 -2.5793 -2.5793 -1.6882 -1.6882 2.4307 2.4307 3.3813 3.3813 3.6407 3.6407 6.8033 6.8033 7.1869 7.1869 9.4731 9.4731 9.7586 9.7586 11.2742 11.2742 11.8415 11.8415 15.3561 15.3561 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.5000 0.5019-0.4025 ( 1642 PWs) bands (ev): -3.3683 -3.3683 -2.7821 -2.7821 -1.5802 -1.5802 2.5567 2.5567 3.6275 3.6275 4.7276 4.7276 6.2082 6.2082 8.3321 8.3321 8.7686 8.7686 10.3448 10.3448 10.7115 10.7115 11.7965 11.7965 15.4483 15.4484 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.5000 0.5019-0.1981 ( 1638 PWs) bands (ev): -3.9570 -3.9570 -2.8527 -2.8527 -1.7385 -1.7385 3.7691 3.7691 3.8256 3.8256 6.2255 6.2255 6.6656 6.6656 7.9446 7.9446 8.9315 8.9315 10.3816 10.3816 11.2922 11.2922 11.6300 11.6300 13.2584 13.2584 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9998 0.9998 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.5000 0.6973 0.0031 ( 1639 PWs) bands (ev): -4.2358 -4.2358 -2.9313 -2.9313 -1.7441 -1.7441 3.7783 3.7783 5.3223 5.3223 6.2752 6.2752 7.2320 7.2320 7.6142 7.6142 8.5267 8.5267 10.9621 10.9621 11.8081 11.8081 11.9439 11.9439 12.0418 12.0419 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.5000 0.6973 0.2075 ( 1646 PWs) bands (ev): -4.0655 -4.0655 -2.8144 -2.8144 -1.6259 -1.6259 3.6991 3.6991 4.0020 4.0020 6.1205 6.1205 6.5627 6.5627 7.8305 7.8305 9.0766 9.0766 10.7719 10.7719 11.2469 11.2469 11.4574 11.4574 12.9603 12.9603 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0942 0.0942 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.5000 0.6973 0.4119 ( 1640 PWs) bands (ev): -3.5354 -3.5354 -2.6318 -2.6318 -1.5632 -1.5632 2.6276 2.6276 3.5549 3.5549 4.7821 4.7821 6.2637 6.2637 8.3865 8.3865 8.8055 8.8055 10.3026 10.3026 10.8459 10.8459 11.6214 11.6214 15.0571 15.0571 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.5000 0.6973-0.6100 ( 1645 PWs) bands (ev): -2.8668 -2.8668 -2.7834 -2.7834 -1.7847 -1.7847 2.4731 2.4731 3.4791 3.4791 3.7112 3.7112 7.1759 7.1759 7.3364 7.3364 9.1966 9.1966 9.5177 9.5177 11.4053 11.4053 11.6759 11.6759 15.6363 15.6364 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.5000 0.6973-0.4056 ( 1637 PWs) bands (ev): -3.4695 -3.4695 -2.4295 -2.4295 -1.9989 -1.9989 3.0499 3.0499 3.5323 3.5323 4.6767 4.6767 6.2764 6.2764 7.9892 7.9892 8.8420 8.8420 10.0735 10.0735 11.3093 11.3093 12.1611 12.1611 14.8767 14.8767 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.5000 0.6973-0.2012 ( 1635 PWs) bands (ev): -4.0148 -4.0148 -2.7768 -2.7768 -1.8161 -1.8161 3.4297 3.4297 5.2993 5.2993 5.7573 5.7573 5.9445 5.9445 7.4624 7.4624 9.5846 9.5846 10.0742 10.0742 11.9448 11.9448 12.1018 12.1018 13.6691 13.6691 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.5000-0.2800 0.0189 ( 1628 PWs) bands (ev): -4.0204 -4.0204 -3.5361 -3.5361 -1.0786 -1.0786 2.8291 2.8291 5.9860 5.9860 6.2818 6.2818 6.7004 6.7004 9.2774 9.2774 9.4863 9.4863 9.8815 9.8815 10.0973 10.0973 11.5818 11.5818 12.4326 12.4326 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.5000-0.2800 0.2233 ( 1647 PWs) bands (ev): -3.8295 -3.8295 -3.3701 -3.3701 -1.1725 -1.1725 3.0790 3.0790 4.4383 4.4383 5.4451 5.4451 7.7023 7.7023 8.4847 8.4847 8.6866 8.6866 10.0575 10.0575 10.8415 10.8415 12.1697 12.1697 13.1459 13.1459 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.5000-0.2800 0.4277 ( 1639 PWs) bands (ev): -3.3231 -3.3231 -2.9468 -2.9468 -1.5668 -1.5668 2.8061 2.8061 3.8046 3.8046 4.8764 4.8764 6.2758 6.2758 6.8066 6.8066 9.8270 9.8270 10.4154 10.4154 11.5391 11.5391 11.8967 11.8967 15.2895 15.2896 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.5000-0.2800-0.5943 ( 1642 PWs) bands (ev): -2.9539 -2.9539 -2.4655 -2.4655 -2.1368 -2.1368 2.1297 2.1297 4.8596 4.8596 4.9269 4.9269 5.3237 5.3237 5.4530 5.4530 10.5240 10.5240 10.7825 10.7825 11.3091 11.3091 11.9141 11.9141 15.8758 16.2710 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 the Fermi energy is 9.0458 ev ! total energy = -85.59498045 Ry Harris-Foulkes estimate = -85.59498045 Ry estimated scf accuracy < 1.8E-09 Ry The total energy is the sum of the following terms: one-electron contribution = 17.63848735 Ry hartree contribution = 1.60317668 Ry xc contribution = -49.93309737 Ry ewald contribution = -54.90346113 Ry smearing contrib. (-TS) = -0.00008598 Ry convergence has been achieved in 7 iterations Writing output data file Te.save init_run : 0.92s CPU 1.00s WALL ( 1 calls) electrons : 29.56s CPU 30.51s WALL ( 1 calls) Called by init_run: wfcinit : 0.82s CPU 0.86s WALL ( 1 calls) potinit : 0.01s CPU 0.01s WALL ( 1 calls) Called by electrons: c_bands : 24.17s CPU 25.00s WALL ( 8 calls) sum_band : 5.12s CPU 5.20s WALL ( 8 calls) v_of_rho : 0.01s CPU 0.01s WALL ( 8 calls) v_h : 0.00s CPU 0.00s WALL ( 8 calls) v_xc : 0.01s CPU 0.01s WALL ( 8 calls) newd : 0.26s CPU 0.27s WALL ( 8 calls) mix_rho : 0.00s CPU 0.01s WALL ( 8 calls) Called by c_bands: init_us_2 : 0.05s CPU 0.05s WALL ( 1904 calls) cegterg : 22.94s CPU 23.54s WALL ( 896 calls) Called by sum_band: sum_band:bec : 2.66s CPU 2.67s WALL ( 896 calls) addusdens : 0.06s CPU 0.06s WALL ( 8 calls) Called by *egterg: h_psi : 12.67s CPU 13.07s WALL ( 3765 calls) s_psi : 0.87s CPU 0.85s WALL ( 3765 calls) g_psi : 0.02s CPU 0.02s WALL ( 2757 calls) cdiaghg : 8.36s CPU 8.63s WALL ( 3541 calls) cegterg:over : 0.52s CPU 0.52s WALL ( 2757 calls) cegterg:upda : 0.46s CPU 0.40s WALL ( 2757 calls) cegterg:last : 0.16s CPU 0.17s WALL ( 896 calls) cdiaghg:chol : 0.43s CPU 0.46s WALL ( 3541 calls) cdiaghg:inve : 0.09s CPU 0.11s WALL ( 3541 calls) cdiaghg:para : 0.57s CPU 0.60s WALL ( 7082 calls) Called by h_psi: h_psi:vloc : 10.68s CPU 11.03s WALL ( 3765 calls) h_psi:vnl : 1.98s CPU 2.02s WALL ( 3765 calls) add_vuspsi : 1.11s CPU 1.12s WALL ( 3765 calls) General routines calbec : 1.13s CPU 1.19s WALL ( 4661 calls) fft : 0.00s CPU 0.02s WALL ( 242 calls) ffts : 0.02s CPU 0.01s WALL ( 64 calls) fftw : 12.14s CPU 12.47s WALL ( 298092 calls) interpolate : 0.02s CPU 0.01s WALL ( 64 calls) Parallel routines fft_scatter : 6.19s CPU 6.27s WALL ( 298398 calls) PWSCF : 33.08s CPU 36.76s WALL This run was terminated on: 21:17:32 5Jan2017 =------------------------------------------------------------------------------= JOB DONE. =------------------------------------------------------------------------------=