Program PWSCF v.5.3.0 (svn rev. 11974) starts on 5Jan2017 at 20:19:40 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 Atomic positions and unit cell read from directory: ./Li.save/ 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 84 84 23 3552 3552 515 Max 85 85 24 3557 3557 520 Sum 3049 3049 847 127947 127947 18639 bravais-lattice index = 14 lattice parameter (alat) = 10.3557 a.u. unit-cell volume = 907.3583 (a.u.)^3 number of atoms/cell = 2 number of atomic types = 1 number of electrons = 6.00 number of Kohn-Sham states= 14 kinetic-energy cutoff = 103.0000 Ry charge density cutoff = 412.0000 Ry Exchange-correlation = PBE ( 1 4 3 4 0 0) Non magnetic calculation with spin-orbit celldm(1)= 10.355698 celldm(2)= 1.000000 celldm(3)= 0.943431 celldm(4)= 0.000000 celldm(5)= 0.000000 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) = ( 0.000000 0.000000 0.943431 ) reciprocal axes: (cart. coord. in units 2 pi/alat) b(1) = ( 1.000000 0.577350 -0.000000 ) b(2) = ( 0.000000 1.154701 -0.000000 ) b(3) = ( 0.000000 0.000000 1.059961 ) PseudoPot. # 1 for Li read from file: /users/gautes/Pseudo/Li.rel-pbe-s-rrkjus_psl.1.0.0.UPF MD5 check sum: 9da6379fed0e9079eb53e17c51ce5ca0 Pseudo is Ultrasoft, Zval = 3.0 Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9656 Using radial grid of 1017 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 Li 3.00 6.94100 Li( 1.00) 24 Sym. Ops., with inversion, found (12 have fractional translation) 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 [0,0,1] cryst. s( 2) = ( -1 0 0 ) f =( 0.0000000 ) ( 0 -1 0 ) ( 0.0000000 ) ( 0 0 1 ) ( -0.5000000 ) cart. s( 2) = ( -1.0000000 0.0000000 0.0000000 ) f =( -0.0000000 ) ( 0.0000000 -1.0000000 0.0000000 ) ( -0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) ( -0.4717153 ) isym = 3 180 deg rotation - cart. axis [0,1,0] cryst. s( 3) = ( -1 0 0 ) f =( 0.0000000 ) ( 1 1 0 ) ( 0.0000000 ) ( 0 0 -1 ) ( 0.5000000 ) cart. s( 3) = ( -1.0000000 0.0000000 -0.0000000 ) f =( 0.0000000 ) ( 0.0000000 1.0000000 -0.0000000 ) ( 0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) ( 0.4717153 ) isym = 4 180 deg rotation - cart. axis [1,0,0] cryst. s( 4) = ( 1 0 0 ) ( -1 -1 0 ) ( 0 0 -1 ) cart. s( 4) = ( 1.0000000 -0.0000000 -0.0000000 ) ( 0.0000000 -1.0000000 0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) isym = 5 60 deg rotation - cryst. axis [0,0,1] cryst. s( 5) = ( 1 1 0 ) f =( 0.0000000 ) ( -1 0 0 ) ( 0.0000000 ) ( 0 0 1 ) ( -0.5000000 ) cart. s( 5) = ( 0.5000000 -0.8660254 0.0000000 ) f =( -0.0000000 ) ( 0.8660254 0.5000000 -0.0000000 ) ( -0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) ( -0.4717153 ) isym = 6 60 deg rotation - cryst. axis [0,0,-1] cryst. s( 6) = ( 0 -1 0 ) f =( 0.0000000 ) ( 1 1 0 ) ( 0.0000000 ) ( 0 0 1 ) ( -0.5000000 ) cart. s( 6) = ( 0.5000000 0.8660254 -0.0000000 ) f =( -0.0000000 ) ( -0.8660254 0.5000000 0.0000000 ) ( -0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) ( -0.4717153 ) isym = 7 120 deg rotation - cryst. axis [0,0,1] cryst. s( 7) = ( 0 1 0 ) ( -1 -1 0 ) ( 0 0 1 ) cart. s( 7) = ( -0.5000000 -0.8660254 0.0000000 ) ( 0.8660254 -0.5000000 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) isym = 8 120 deg rotation - cryst. axis [0,0,-1] cryst. s( 8) = ( -1 -1 0 ) ( 1 0 0 ) ( 0 0 1 ) cart. s( 8) = ( -0.5000000 0.8660254 0.0000000 ) ( -0.8660254 -0.5000000 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) isym = 9 180 deg rotation - cryst. axis [1,-1,0] cryst. s( 9) = ( 0 -1 0 ) f =( 0.0000000 ) ( -1 0 0 ) ( 0.0000000 ) ( 0 0 -1 ) ( 0.5000000 ) cart. s( 9) = ( 0.5000000 -0.8660254 0.0000000 ) f =( 0.0000000 ) ( -0.8660254 -0.5000000 0.0000000 ) ( 0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) ( 0.4717153 ) isym = 10 180 deg rotation - cryst. axis [2,1,0] cryst. s(10) = ( 1 1 0 ) f =( 0.0000000 ) ( 0 -1 0 ) ( 0.0000000 ) ( 0 0 -1 ) ( 0.5000000 ) cart. s(10) = ( 0.5000000 0.8660254 -0.0000000 ) f =( 0.0000000 ) ( 0.8660254 -0.5000000 -0.0000000 ) ( 0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) ( 0.4717153 ) isym = 11 180 deg rotation - cryst. axis [0,1,0] cryst. s(11) = ( -1 -1 0 ) ( 0 1 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 = 12 180 deg rotation - cryst. axis [1,1,0] cryst. s(12) = ( 0 1 0 ) ( 1 0 0 ) ( 0 0 -1 ) cart. s(12) = ( -0.5000000 0.8660254 -0.0000000 ) ( 0.8660254 0.5000000 -0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) isym = 13 inversion cryst. s(13) = ( -1 0 0 ) ( 0 -1 0 ) ( 0 0 -1 ) cart. s(13) = ( -1.0000000 0.0000000 0.0000000 ) ( 0.0000000 -1.0000000 0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) isym = 14 inv. 180 deg rotation - cart. axis [0,0,1] cryst. s(14) = ( 1 0 0 ) f =( 0.0000000 ) ( 0 1 0 ) ( 0.0000000 ) ( 0 0 -1 ) ( 0.5000000 ) cart. s(14) = ( 1.0000000 0.0000000 -0.0000000 ) f =( 0.0000000 ) ( 0.0000000 1.0000000 -0.0000000 ) ( 0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) ( 0.4717153 ) isym = 15 inv. 180 deg rotation - cart. axis [0,1,0] cryst. s(15) = ( 1 0 0 ) f =( 0.0000000 ) ( -1 -1 0 ) ( 0.0000000 ) ( 0 0 1 ) ( -0.5000000 ) cart. s(15) = ( 1.0000000 -0.0000000 0.0000000 ) f =( -0.0000000 ) ( 0.0000000 -1.0000000 0.0000000 ) ( -0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) ( -0.4717153 ) isym = 16 inv. 180 deg rotation - cart. axis [1,0,0] cryst. s(16) = ( -1 0 0 ) ( 1 1 0 ) ( 0 0 1 ) cart. s(16) = ( -1.0000000 0.0000000 0.0000000 ) ( 0.0000000 1.0000000 -0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) isym = 17 inv. 60 deg rotation - cryst. axis [0,0,1] cryst. s(17) = ( -1 -1 0 ) f =( 0.0000000 ) ( 1 0 0 ) ( 0.0000000 ) ( 0 0 -1 ) ( 0.5000000 ) cart. s(17) = ( -0.5000000 0.8660254 -0.0000000 ) f =( 0.0000000 ) ( -0.8660254 -0.5000000 0.0000000 ) ( 0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) ( 0.4717153 ) isym = 18 inv. 60 deg rotation - cryst. axis [0,0,-1] cryst. s(18) = ( 0 1 0 ) f =( 0.0000000 ) ( -1 -1 0 ) ( 0.0000000 ) ( 0 0 -1 ) ( 0.5000000 ) cart. s(18) = ( -0.5000000 -0.8660254 0.0000000 ) f =( 0.0000000 ) ( 0.8660254 -0.5000000 -0.0000000 ) ( 0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) ( 0.4717153 ) isym = 19 inv. 120 deg rotation - cryst. axis [0,0,1] cryst. s(19) = ( 0 -1 0 ) ( 1 1 0 ) ( 0 0 -1 ) cart. s(19) = ( 0.5000000 0.8660254 -0.0000000 ) ( -0.8660254 0.5000000 -0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) isym = 20 inv. 120 deg rotation - cryst. axis [0,0,-1] cryst. s(20) = ( 1 1 0 ) ( -1 0 0 ) ( 0 0 -1 ) cart. s(20) = ( 0.5000000 -0.8660254 -0.0000000 ) ( 0.8660254 0.5000000 -0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) isym = 21 inv. 180 deg rotation - cryst. axis [1,-1,0] cryst. s(21) = ( 0 1 0 ) f =( 0.0000000 ) ( 1 0 0 ) ( 0.0000000 ) ( 0 0 1 ) ( -0.5000000 ) cart. s(21) = ( -0.5000000 0.8660254 -0.0000000 ) f =( -0.0000000 ) ( 0.8660254 0.5000000 -0.0000000 ) ( -0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) ( -0.4717153 ) isym = 22 inv. 180 deg rotation - cryst. axis [2,1,0] cryst. s(22) = ( -1 -1 0 ) f =( 0.0000000 ) ( 0 1 0 ) ( 0.0000000 ) ( 0 0 1 ) ( -0.5000000 ) cart. s(22) = ( -0.5000000 -0.8660254 0.0000000 ) f =( -0.0000000 ) ( -0.8660254 0.5000000 0.0000000 ) ( -0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) ( -0.4717153 ) isym = 23 inv. 180 deg rotation - cryst. axis [0,1,0] cryst. s(23) = ( 1 1 0 ) ( 0 -1 0 ) ( 0 0 1 ) cart. s(23) = ( 0.5000000 0.8660254 -0.0000000 ) ( 0.8660254 -0.5000000 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) isym = 24 inv. 180 deg rotation - cryst. axis [1,1,0] cryst. s(24) = ( 0 -1 0 ) ( -1 0 0 ) ( 0 0 1 ) cart. s(24) = ( 0.5000000 -0.8660254 0.0000000 ) ( -0.8660254 -0.5000000 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) double point group D_6h(6/mmm) there are 18 classes and 6 irreducible representations the character table: E -E 2C6 -2C6 2C3 -2C3 C2 3C2' 3C2'' i -i 2S3 -C2 -3C2' -3C2' G_7+ 2.00 -2.00 1.73 -1.73 1.00 -1.00 0.00 0.00 0.00 2.00 -2.00 1.73 G_8+ 2.00 -2.00 -1.73 1.73 1.00 -1.00 0.00 0.00 0.00 2.00 -2.00 -1.73 G_9+ 2.00 -2.00 0.00 0.00 -2.00 2.00 0.00 0.00 0.00 2.00 -2.00 0.00 G_7- 2.00 -2.00 1.73 -1.73 1.00 -1.00 0.00 0.00 0.00 -2.00 2.00 -1.73 G_8- 2.00 -2.00 -1.73 1.73 1.00 -1.00 0.00 0.00 0.00 -2.00 2.00 1.73 G_9- 2.00 -2.00 0.00 0.00 -2.00 2.00 0.00 0.00 0.00 -2.00 2.00 0.00 -2S3 2S6 -2S6 s_h 3s_v 3s_d -s_h -3s_v -3s_d G_7+ -1.73 1.00 -1.00 0.00 0.00 0.00 G_8+ 1.73 1.00 -1.00 0.00 0.00 0.00 G_9+ 0.00 -2.00 2.00 0.00 0.00 0.00 G_7- 1.73 -1.00 1.00 0.00 0.00 0.00 G_8- -1.73 -1.00 1.00 0.00 0.00 0.00 G_9- 0.00 2.00 -2.00 0.00 0.00 0.00 the symmetry operations in each class and the name of the first element: E 1 identity -E -1 identity E 2C6 5 6 60 deg rotation - cryst. axis [0,0,1] -2C6 -5 -6 60 deg rotation - cryst. axis [0,0,1] E 2C3 7 8 120 deg rotation - cryst. axis [0,0,1] -2C3 -7 -8 120 deg rotation - cryst. axis [0,0,1] E C2 -C2 2 -2 180 deg rotation - cart. axis [0,0,1] 3C2'-3C2' 4 -4 12 -11 11 -12 180 deg rotation - cart. axis [1,0,0] 3C2''-3C2' 3 -3 9 10 -10 -9 180 deg rotation - cart. axis [0,1,0] i 13 inversion -i -13 inversion E 2S3 17 18 inv. 60 deg rotation - cryst. axis [0,0,1] -2S3 -17 -18 inv. 60 deg rotation - cryst. axis [0,0,1] E 2S6 19 20 inv. 120 deg rotation - cryst. axis [0,0,1] -2S6 -19 -20 inv. 120 deg rotation - cryst. axis [0,0,1] E s_h -s_h 14 -14 inv. 180 deg rotation - cart. axis [0,0,1] 3s_v-3s_v 16 -16 24 -23 23 -24 inv. 180 deg rotation - cart. axis [1,0,0] 3s_d-3s_d 15 -15 21 22 -22 -21 inv. 180 deg rotation - cart. axis [0,1,0] Cartesian axes number of k points= 288 Fermi-Dirac smearing, width (Ry)= 0.0010 cart. coord. in units 2pi/alat k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0034722 k( 2) = ( 0.0147059 0.0084904 -0.0000000), wk = 0.0034722 k( 3) = ( 0.0294118 0.0169809 -0.0000000), wk = 0.0034722 k( 4) = ( 0.0441177 0.0254713 -0.0000000), wk = 0.0034722 k( 5) = ( 0.0588235 0.0339618 -0.0000000), wk = 0.0034722 k( 6) = ( 0.0735294 0.0424522 -0.0000000), wk = 0.0034722 k( 7) = ( 0.0882353 0.0509427 -0.0000000), wk = 0.0034722 k( 8) = ( 0.1029412 0.0594331 -0.0000000), wk = 0.0034722 k( 9) = ( 0.1176471 0.0679236 -0.0000000), wk = 0.0034722 k( 10) = ( 0.1323529 0.0764140 -0.0000000), wk = 0.0034722 k( 11) = ( 0.1470588 0.0849044 -0.0000000), wk = 0.0034722 k( 12) = ( 0.1617647 0.0933949 -0.0000000), wk = 0.0034722 k( 13) = ( 0.1764706 0.1018853 -0.0000000), wk = 0.0034722 k( 14) = ( 0.1911765 0.1103758 -0.0000000), wk = 0.0034722 k( 15) = ( 0.2058823 0.1188662 -0.0000000), wk = 0.0034722 k( 16) = ( 0.2205882 0.1273567 -0.0000000), wk = 0.0034722 k( 17) = ( 0.2352941 0.1358471 -0.0000000), wk = 0.0034722 k( 18) = ( 0.2500000 0.1443376 -0.0000000), wk = 0.0034722 k( 19) = ( 0.2647059 0.1528280 -0.0000000), wk = 0.0034722 k( 20) = ( 0.2794118 0.1613185 -0.0000000), wk = 0.0034722 k( 21) = ( 0.2941177 0.1698089 -0.0000000), wk = 0.0034722 k( 22) = ( 0.3088235 0.1782993 -0.0000000), wk = 0.0034722 k( 23) = ( 0.3235294 0.1867898 -0.0000000), wk = 0.0034722 k( 24) = ( 0.3382353 0.1952802 -0.0000000), wk = 0.0034722 k( 25) = ( 0.3529412 0.2037707 -0.0000000), wk = 0.0034722 k( 26) = ( 0.3676471 0.2122611 -0.0000000), wk = 0.0034722 k( 27) = ( 0.3823529 0.2207516 -0.0000000), wk = 0.0034722 k( 28) = ( 0.3970588 0.2292420 -0.0000000), wk = 0.0034722 k( 29) = ( 0.4117647 0.2377325 -0.0000000), wk = 0.0034722 k( 30) = ( 0.4264706 0.2462229 -0.0000000), wk = 0.0034722 k( 31) = ( 0.4411765 0.2547134 -0.0000000), wk = 0.0034722 k( 32) = ( 0.4558823 0.2632038 -0.0000000), wk = 0.0034722 k( 33) = ( 0.4705882 0.2716942 -0.0000000), wk = 0.0034722 k( 34) = ( 0.4852941 0.2801847 -0.0000000), wk = 0.0034722 k( 35) = ( 0.5000000 0.2886751 -0.0000000), wk = 0.0034722 k( 36) = ( 0.5000000 0.2886751 -0.0000000), wk = 0.0034722 k( 37) = ( 0.4916667 0.3031089 -0.0000000), wk = 0.0034722 k( 38) = ( 0.4833333 0.3175426 -0.0000000), wk = 0.0034722 k( 39) = ( 0.4750000 0.3319764 -0.0000000), wk = 0.0034722 k( 40) = ( 0.4666667 0.3464102 -0.0000000), wk = 0.0034722 k( 41) = ( 0.4583333 0.3608439 -0.0000000), wk = 0.0034722 k( 42) = ( 0.4500000 0.3752777 -0.0000000), wk = 0.0034722 k( 43) = ( 0.4416667 0.3897114 -0.0000000), wk = 0.0034722 k( 44) = ( 0.4333333 0.4041452 -0.0000000), wk = 0.0034722 k( 45) = ( 0.4250000 0.4185789 -0.0000000), wk = 0.0034722 k( 46) = ( 0.4166667 0.4330127 -0.0000000), wk = 0.0034722 k( 47) = ( 0.4083333 0.4474465 -0.0000000), wk = 0.0034722 k( 48) = ( 0.4000000 0.4618802 -0.0000000), wk = 0.0034722 k( 49) = ( 0.3916667 0.4763140 -0.0000000), wk = 0.0034722 k( 50) = ( 0.3833333 0.4907477 -0.0000000), wk = 0.0034722 k( 51) = ( 0.3750000 0.5051815 -0.0000000), wk = 0.0034722 k( 52) = ( 0.3666667 0.5196152 -0.0000000), wk = 0.0034722 k( 53) = ( 0.3583333 0.5340490 -0.0000000), wk = 0.0034722 k( 54) = ( 0.3500000 0.5484828 -0.0000000), wk = 0.0034722 k( 55) = ( 0.3416667 0.5629165 -0.0000000), wk = 0.0034722 k( 56) = ( 0.3333333 0.5773503 -0.0000000), wk = 0.0034722 k( 57) = ( 0.3333333 0.5773503 -0.0000000), wk = 0.0034722 k( 58) = ( 0.3247863 0.5625464 -0.0000000), wk = 0.0034722 k( 59) = ( 0.3162393 0.5477426 -0.0000000), wk = 0.0034722 k( 60) = ( 0.3076923 0.5329387 -0.0000000), wk = 0.0034722 k( 61) = ( 0.2991453 0.5181349 -0.0000000), wk = 0.0034722 k( 62) = ( 0.2905983 0.5033310 -0.0000000), wk = 0.0034722 k( 63) = ( 0.2820513 0.4885271 -0.0000000), wk = 0.0034722 k( 64) = ( 0.2735043 0.4737233 -0.0000000), wk = 0.0034722 k( 65) = ( 0.2649573 0.4589194 -0.0000000), wk = 0.0034722 k( 66) = ( 0.2564103 0.4441156 -0.0000000), wk = 0.0034722 k( 67) = ( 0.2478633 0.4293117 -0.0000000), wk = 0.0034722 k( 68) = ( 0.2393162 0.4145079 -0.0000000), wk = 0.0034722 k( 69) = ( 0.2307692 0.3997040 -0.0000000), wk = 0.0034722 k( 70) = ( 0.2222222 0.3849002 -0.0000000), wk = 0.0034722 k( 71) = ( 0.2136752 0.3700963 -0.0000000), wk = 0.0034722 k( 72) = ( 0.2051282 0.3552925 -0.0000000), wk = 0.0034722 k( 73) = ( 0.1965812 0.3404886 -0.0000000), wk = 0.0034722 k( 74) = ( 0.1880342 0.3256848 -0.0000000), wk = 0.0034722 k( 75) = ( 0.1794872 0.3108809 -0.0000000), wk = 0.0034722 k( 76) = ( 0.1709402 0.2960771 -0.0000000), wk = 0.0034722 k( 77) = ( 0.1623932 0.2812732 -0.0000000), wk = 0.0034722 k( 78) = ( 0.1538461 0.2664693 -0.0000000), wk = 0.0034722 k( 79) = ( 0.1452991 0.2516655 -0.0000000), wk = 0.0034722 k( 80) = ( 0.1367521 0.2368617 -0.0000000), wk = 0.0034722 k( 81) = ( 0.1282051 0.2220578 -0.0000000), wk = 0.0034722 k( 82) = ( 0.1196581 0.2072539 -0.0000000), wk = 0.0034722 k( 83) = ( 0.1111111 0.1924501 -0.0000000), wk = 0.0034722 k( 84) = ( 0.1025641 0.1776462 -0.0000000), wk = 0.0034722 k( 85) = ( 0.0940171 0.1628424 -0.0000000), wk = 0.0034722 k( 86) = ( 0.0854701 0.1480385 -0.0000000), wk = 0.0034722 k( 87) = ( 0.0769231 0.1332347 -0.0000000), wk = 0.0034722 k( 88) = ( 0.0683761 0.1184308 -0.0000000), wk = 0.0034722 k( 89) = ( 0.0598291 0.1036270 -0.0000000), wk = 0.0034722 k( 90) = ( 0.0512821 0.0888231 -0.0000000), wk = 0.0034722 k( 91) = ( 0.0427350 0.0740193 -0.0000000), wk = 0.0034722 k( 92) = ( 0.0341880 0.0592154 -0.0000000), wk = 0.0034722 k( 93) = ( 0.0256410 0.0444116 -0.0000000), wk = 0.0034722 k( 94) = ( 0.0170940 0.0296077 -0.0000000), wk = 0.0034722 k( 95) = ( 0.0085470 0.0148039 -0.0000000), wk = 0.0034722 k( 96) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0034722 k( 97) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0034722 k( 98) = ( 0.0000000 0.0000000 0.0170961), wk = 0.0034722 k( 99) = ( 0.0000000 0.0000000 0.0341923), wk = 0.0034722 k( 100) = ( 0.0000000 0.0000000 0.0512885), wk = 0.0034722 k( 101) = ( 0.0000000 0.0000000 0.0683846), wk = 0.0034722 k( 102) = ( 0.0000000 0.0000000 0.0854807), wk = 0.0034722 k( 103) = ( 0.0000000 0.0000000 0.1025769), wk = 0.0034722 k( 104) = ( 0.0000000 0.0000000 0.1196731), wk = 0.0034722 k( 105) = ( 0.0000000 0.0000000 0.1367692), wk = 0.0034722 k( 106) = ( 0.0000000 0.0000000 0.1538654), wk = 0.0034722 k( 107) = ( 0.0000000 0.0000000 0.1709615), wk = 0.0034722 k( 108) = ( 0.0000000 0.0000000 0.1880576), wk = 0.0034722 k( 109) = ( 0.0000000 0.0000000 0.2051538), wk = 0.0034722 k( 110) = ( 0.0000000 0.0000000 0.2222500), wk = 0.0034722 k( 111) = ( 0.0000000 0.0000000 0.2393461), wk = 0.0034722 k( 112) = ( 0.0000000 0.0000000 0.2564422), wk = 0.0034722 k( 113) = ( 0.0000000 0.0000000 0.2735384), wk = 0.0034722 k( 114) = ( 0.0000000 0.0000000 0.2906346), wk = 0.0034722 k( 115) = ( 0.0000000 0.0000000 0.3077307), wk = 0.0034722 k( 116) = ( 0.0000000 0.0000000 0.3248269), wk = 0.0034722 k( 117) = ( 0.0000000 0.0000000 0.3419230), wk = 0.0034722 k( 118) = ( 0.0000000 0.0000000 0.3590192), wk = 0.0034722 k( 119) = ( 0.0000000 0.0000000 0.3761153), wk = 0.0034722 k( 120) = ( 0.0000000 0.0000000 0.3932115), wk = 0.0034722 k( 121) = ( 0.0000000 0.0000000 0.4103076), wk = 0.0034722 k( 122) = ( 0.0000000 0.0000000 0.4274038), wk = 0.0034722 k( 123) = ( 0.0000000 0.0000000 0.4444999), wk = 0.0034722 k( 124) = ( 0.0000000 0.0000000 0.4615961), wk = 0.0034722 k( 125) = ( 0.0000000 0.0000000 0.4786922), wk = 0.0034722 k( 126) = ( 0.0000000 0.0000000 0.4957884), wk = 0.0034722 k( 127) = ( 0.0000000 0.0000000 0.5128845), wk = 0.0034722 k( 128) = ( 0.0000000 0.0000000 0.5299807), wk = 0.0034722 k( 129) = ( 0.0000000 0.0000000 0.5299807), wk = 0.0034722 k( 130) = ( 0.0147059 0.0084904 0.5299807), wk = 0.0034722 k( 131) = ( 0.0294118 0.0169809 0.5299807), wk = 0.0034722 k( 132) = ( 0.0441177 0.0254713 0.5299807), wk = 0.0034722 k( 133) = ( 0.0588235 0.0339618 0.5299807), wk = 0.0034722 k( 134) = ( 0.0735294 0.0424522 0.5299807), wk = 0.0034722 k( 135) = ( 0.0882353 0.0509427 0.5299807), wk = 0.0034722 k( 136) = ( 0.1029412 0.0594331 0.5299807), wk = 0.0034722 k( 137) = ( 0.1176471 0.0679236 0.5299807), wk = 0.0034722 k( 138) = ( 0.1323529 0.0764140 0.5299807), wk = 0.0034722 k( 139) = ( 0.1470588 0.0849044 0.5299807), wk = 0.0034722 k( 140) = ( 0.1617647 0.0933949 0.5299807), wk = 0.0034722 k( 141) = ( 0.1764706 0.1018853 0.5299807), wk = 0.0034722 k( 142) = ( 0.1911765 0.1103758 0.5299807), wk = 0.0034722 k( 143) = ( 0.2058823 0.1188662 0.5299807), wk = 0.0034722 k( 144) = ( 0.2205882 0.1273567 0.5299807), wk = 0.0034722 k( 145) = ( 0.2352941 0.1358471 0.5299807), wk = 0.0034722 k( 146) = ( 0.2500000 0.1443376 0.5299807), wk = 0.0034722 k( 147) = ( 0.2647059 0.1528280 0.5299807), wk = 0.0034722 k( 148) = ( 0.2794118 0.1613185 0.5299807), wk = 0.0034722 k( 149) = ( 0.2941177 0.1698089 0.5299807), wk = 0.0034722 k( 150) = ( 0.3088235 0.1782993 0.5299807), wk = 0.0034722 k( 151) = ( 0.3235294 0.1867898 0.5299807), wk = 0.0034722 k( 152) = ( 0.3382353 0.1952802 0.5299807), wk = 0.0034722 k( 153) = ( 0.3529412 0.2037707 0.5299807), wk = 0.0034722 k( 154) = ( 0.3676471 0.2122611 0.5299807), wk = 0.0034722 k( 155) = ( 0.3823529 0.2207516 0.5299807), wk = 0.0034722 k( 156) = ( 0.3970588 0.2292420 0.5299807), wk = 0.0034722 k( 157) = ( 0.4117647 0.2377325 0.5299807), wk = 0.0034722 k( 158) = ( 0.4264706 0.2462229 0.5299807), wk = 0.0034722 k( 159) = ( 0.4411765 0.2547134 0.5299807), wk = 0.0034722 k( 160) = ( 0.4558823 0.2632038 0.5299807), wk = 0.0034722 k( 161) = ( 0.4705882 0.2716942 0.5299807), wk = 0.0034722 k( 162) = ( 0.4852941 0.2801847 0.5299807), wk = 0.0034722 k( 163) = ( 0.5000000 0.2886751 0.5299807), wk = 0.0034722 k( 164) = ( 0.5000000 0.2886751 0.5299807), wk = 0.0034722 k( 165) = ( 0.4916667 0.3031089 0.5299807), wk = 0.0034722 k( 166) = ( 0.4833333 0.3175426 0.5299807), wk = 0.0034722 k( 167) = ( 0.4750000 0.3319764 0.5299807), wk = 0.0034722 k( 168) = ( 0.4666667 0.3464102 0.5299807), wk = 0.0034722 k( 169) = ( 0.4583333 0.3608439 0.5299807), wk = 0.0034722 k( 170) = ( 0.4500000 0.3752777 0.5299807), wk = 0.0034722 k( 171) = ( 0.4416667 0.3897114 0.5299807), wk = 0.0034722 k( 172) = ( 0.4333333 0.4041452 0.5299807), wk = 0.0034722 k( 173) = ( 0.4250000 0.4185789 0.5299807), wk = 0.0034722 k( 174) = ( 0.4166667 0.4330127 0.5299807), wk = 0.0034722 k( 175) = ( 0.4083333 0.4474465 0.5299807), wk = 0.0034722 k( 176) = ( 0.4000000 0.4618802 0.5299807), wk = 0.0034722 k( 177) = ( 0.3916667 0.4763140 0.5299807), wk = 0.0034722 k( 178) = ( 0.3833333 0.4907477 0.5299807), wk = 0.0034722 k( 179) = ( 0.3750000 0.5051815 0.5299807), wk = 0.0034722 k( 180) = ( 0.3666667 0.5196152 0.5299807), wk = 0.0034722 k( 181) = ( 0.3583333 0.5340490 0.5299807), wk = 0.0034722 k( 182) = ( 0.3500000 0.5484828 0.5299807), wk = 0.0034722 k( 183) = ( 0.3416667 0.5629165 0.5299807), wk = 0.0034722 k( 184) = ( 0.3333333 0.5773503 0.5299807), wk = 0.0034722 k( 185) = ( 0.3333333 0.5773503 0.5299807), wk = 0.0034722 k( 186) = ( 0.3247863 0.5625464 0.5299807), wk = 0.0034722 k( 187) = ( 0.3162393 0.5477426 0.5299807), wk = 0.0034722 k( 188) = ( 0.3076923 0.5329387 0.5299807), wk = 0.0034722 k( 189) = ( 0.2991453 0.5181349 0.5299807), wk = 0.0034722 k( 190) = ( 0.2905983 0.5033310 0.5299807), wk = 0.0034722 k( 191) = ( 0.2820513 0.4885271 0.5299807), wk = 0.0034722 k( 192) = ( 0.2735043 0.4737233 0.5299807), wk = 0.0034722 k( 193) = ( 0.2649573 0.4589194 0.5299807), wk = 0.0034722 k( 194) = ( 0.2564103 0.4441156 0.5299807), wk = 0.0034722 k( 195) = ( 0.2478633 0.4293117 0.5299807), wk = 0.0034722 k( 196) = ( 0.2393162 0.4145079 0.5299807), wk = 0.0034722 k( 197) = ( 0.2307692 0.3997040 0.5299807), wk = 0.0034722 k( 198) = ( 0.2222222 0.3849002 0.5299807), wk = 0.0034722 k( 199) = ( 0.2136752 0.3700963 0.5299807), wk = 0.0034722 k( 200) = ( 0.2051282 0.3552925 0.5299807), wk = 0.0034722 k( 201) = ( 0.1965812 0.3404886 0.5299807), wk = 0.0034722 k( 202) = ( 0.1880342 0.3256848 0.5299807), wk = 0.0034722 k( 203) = ( 0.1794872 0.3108809 0.5299807), wk = 0.0034722 k( 204) = ( 0.1709402 0.2960771 0.5299807), wk = 0.0034722 k( 205) = ( 0.1623932 0.2812732 0.5299807), wk = 0.0034722 k( 206) = ( 0.1538461 0.2664693 0.5299807), wk = 0.0034722 k( 207) = ( 0.1452991 0.2516655 0.5299807), wk = 0.0034722 k( 208) = ( 0.1367521 0.2368617 0.5299807), wk = 0.0034722 k( 209) = ( 0.1282051 0.2220578 0.5299807), wk = 0.0034722 k( 210) = ( 0.1196581 0.2072539 0.5299807), wk = 0.0034722 k( 211) = ( 0.1111111 0.1924501 0.5299807), wk = 0.0034722 k( 212) = ( 0.1025641 0.1776462 0.5299807), wk = 0.0034722 k( 213) = ( 0.0940171 0.1628424 0.5299807), wk = 0.0034722 k( 214) = ( 0.0854701 0.1480385 0.5299807), wk = 0.0034722 k( 215) = ( 0.0769231 0.1332347 0.5299807), wk = 0.0034722 k( 216) = ( 0.0683761 0.1184308 0.5299807), wk = 0.0034722 k( 217) = ( 0.0598291 0.1036270 0.5299807), wk = 0.0034722 k( 218) = ( 0.0512821 0.0888231 0.5299807), wk = 0.0034722 k( 219) = ( 0.0427350 0.0740193 0.5299807), wk = 0.0034722 k( 220) = ( 0.0341880 0.0592154 0.5299807), wk = 0.0034722 k( 221) = ( 0.0256410 0.0444116 0.5299807), wk = 0.0034722 k( 222) = ( 0.0170940 0.0296077 0.5299807), wk = 0.0034722 k( 223) = ( 0.0085470 0.0148039 0.5299807), wk = 0.0034722 k( 224) = ( 0.0000000 0.0000000 0.5299807), wk = 0.0034722 k( 225) = ( 0.5000000 0.2886751 0.5299807), wk = 0.0034722 k( 226) = ( 0.5000000 0.2886751 0.5128845), wk = 0.0034722 k( 227) = ( 0.5000000 0.2886751 0.4957884), wk = 0.0034722 k( 228) = ( 0.5000000 0.2886751 0.4786922), wk = 0.0034722 k( 229) = ( 0.5000000 0.2886751 0.4615961), wk = 0.0034722 k( 230) = ( 0.5000000 0.2886751 0.4444999), wk = 0.0034722 k( 231) = ( 0.5000000 0.2886751 0.4274038), wk = 0.0034722 k( 232) = ( 0.5000000 0.2886751 0.4103076), wk = 0.0034722 k( 233) = ( 0.5000000 0.2886751 0.3932115), wk = 0.0034722 k( 234) = ( 0.5000000 0.2886751 0.3761153), wk = 0.0034722 k( 235) = ( 0.5000000 0.2886751 0.3590192), wk = 0.0034722 k( 236) = ( 0.5000000 0.2886751 0.3419230), wk = 0.0034722 k( 237) = ( 0.5000000 0.2886751 0.3248269), wk = 0.0034722 k( 238) = ( 0.5000000 0.2886751 0.3077307), wk = 0.0034722 k( 239) = ( 0.5000000 0.2886751 0.2906346), wk = 0.0034722 k( 240) = ( 0.5000000 0.2886751 0.2735384), wk = 0.0034722 k( 241) = ( 0.5000000 0.2886751 0.2564422), wk = 0.0034722 k( 242) = ( 0.5000000 0.2886751 0.2393461), wk = 0.0034722 k( 243) = ( 0.5000000 0.2886751 0.2222500), wk = 0.0034722 k( 244) = ( 0.5000000 0.2886751 0.2051538), wk = 0.0034722 k( 245) = ( 0.5000000 0.2886751 0.1880576), wk = 0.0034722 k( 246) = ( 0.5000000 0.2886751 0.1709615), wk = 0.0034722 k( 247) = ( 0.5000000 0.2886751 0.1538654), wk = 0.0034722 k( 248) = ( 0.5000000 0.2886751 0.1367692), wk = 0.0034722 k( 249) = ( 0.5000000 0.2886751 0.1196731), wk = 0.0034722 k( 250) = ( 0.5000000 0.2886751 0.1025769), wk = 0.0034722 k( 251) = ( 0.5000000 0.2886751 0.0854807), wk = 0.0034722 k( 252) = ( 0.5000000 0.2886751 0.0683846), wk = 0.0034722 k( 253) = ( 0.5000000 0.2886751 0.0512885), wk = 0.0034722 k( 254) = ( 0.5000000 0.2886751 0.0341923), wk = 0.0034722 k( 255) = ( 0.5000000 0.2886751 0.0170961), wk = 0.0034722 k( 256) = ( 0.5000000 0.2886751 -0.0000000), wk = 0.0034722 k( 257) = ( 0.3333333 0.5773503 -0.0000000), wk = 0.0034722 k( 258) = ( 0.3333333 0.5773503 0.0170961), wk = 0.0034722 k( 259) = ( 0.3333333 0.5773503 0.0341923), wk = 0.0034722 k( 260) = ( 0.3333333 0.5773503 0.0512885), wk = 0.0034722 k( 261) = ( 0.3333333 0.5773503 0.0683846), wk = 0.0034722 k( 262) = ( 0.3333333 0.5773503 0.0854807), wk = 0.0034722 k( 263) = ( 0.3333333 0.5773503 0.1025769), wk = 0.0034722 k( 264) = ( 0.3333333 0.5773503 0.1196731), wk = 0.0034722 k( 265) = ( 0.3333333 0.5773503 0.1367692), wk = 0.0034722 k( 266) = ( 0.3333333 0.5773503 0.1538654), wk = 0.0034722 k( 267) = ( 0.3333333 0.5773503 0.1709615), wk = 0.0034722 k( 268) = ( 0.3333333 0.5773503 0.1880576), wk = 0.0034722 k( 269) = ( 0.3333333 0.5773503 0.2051538), wk = 0.0034722 k( 270) = ( 0.3333333 0.5773503 0.2222500), wk = 0.0034722 k( 271) = ( 0.3333333 0.5773503 0.2393461), wk = 0.0034722 k( 272) = ( 0.3333333 0.5773503 0.2564422), wk = 0.0034722 k( 273) = ( 0.3333333 0.5773503 0.2735384), wk = 0.0034722 k( 274) = ( 0.3333333 0.5773503 0.2906346), wk = 0.0034722 k( 275) = ( 0.3333333 0.5773503 0.3077307), wk = 0.0034722 k( 276) = ( 0.3333333 0.5773503 0.3248269), wk = 0.0034722 k( 277) = ( 0.3333333 0.5773503 0.3419230), wk = 0.0034722 k( 278) = ( 0.3333333 0.5773503 0.3590192), wk = 0.0034722 k( 279) = ( 0.3333333 0.5773503 0.3761153), wk = 0.0034722 k( 280) = ( 0.3333333 0.5773503 0.3932115), wk = 0.0034722 k( 281) = ( 0.3333333 0.5773503 0.4103076), wk = 0.0034722 k( 282) = ( 0.3333333 0.5773503 0.4274038), wk = 0.0034722 k( 283) = ( 0.3333333 0.5773503 0.4444999), wk = 0.0034722 k( 284) = ( 0.3333333 0.5773503 0.4615961), wk = 0.0034722 k( 285) = ( 0.3333333 0.5773503 0.4786922), wk = 0.0034722 k( 286) = ( 0.3333333 0.5773503 0.4957884), wk = 0.0034722 k( 287) = ( 0.3333333 0.5773503 0.5128845), wk = 0.0034722 k( 288) = ( 0.3333333 0.5773503 0.5299807), wk = 0.0034722 cryst. coord. k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0034722 k( 2) = ( 0.0147059 -0.0000000 -0.0000000), wk = 0.0034722 k( 3) = ( 0.0294118 -0.0000000 -0.0000000), wk = 0.0034722 k( 4) = ( 0.0441177 -0.0000000 -0.0000000), wk = 0.0034722 k( 5) = ( 0.0588235 -0.0000000 -0.0000000), wk = 0.0034722 k( 6) = ( 0.0735294 -0.0000000 -0.0000000), wk = 0.0034722 k( 7) = ( 0.0882353 -0.0000000 -0.0000000), wk = 0.0034722 k( 8) = ( 0.1029412 -0.0000000 -0.0000000), wk = 0.0034722 k( 9) = ( 0.1176471 -0.0000000 -0.0000000), wk = 0.0034722 k( 10) = ( 0.1323529 -0.0000000 -0.0000000), wk = 0.0034722 k( 11) = ( 0.1470588 -0.0000000 -0.0000000), wk = 0.0034722 k( 12) = ( 0.1617647 0.0000000 -0.0000000), wk = 0.0034722 k( 13) = ( 0.1764706 -0.0000000 0.0000000), wk = 0.0034722 k( 14) = ( 0.1911765 -0.0000000 -0.0000000), wk = 0.0034722 k( 15) = ( 0.2058823 -0.0000000 -0.0000000), wk = 0.0034722 k( 16) = ( 0.2205882 -0.0000000 -0.0000000), wk = 0.0034722 k( 17) = ( 0.2352941 -0.0000000 -0.0000000), wk = 0.0034722 k( 18) = ( 0.2500000 -0.0000000 -0.0000000), wk = 0.0034722 k( 19) = ( 0.2647059 -0.0000000 -0.0000000), wk = 0.0034722 k( 20) = ( 0.2794118 -0.0000000 -0.0000000), wk = 0.0034722 k( 21) = ( 0.2941177 -0.0000000 -0.0000000), wk = 0.0034722 k( 22) = ( 0.3088235 -0.0000000 -0.0000000), wk = 0.0034722 k( 23) = ( 0.3235294 -0.0000000 -0.0000000), wk = 0.0034722 k( 24) = ( 0.3382353 -0.0000000 -0.0000000), wk = 0.0034722 k( 25) = ( 0.3529412 -0.0000000 0.0000000), wk = 0.0034722 k( 26) = ( 0.3676471 -0.0000000 -0.0000000), wk = 0.0034722 k( 27) = ( 0.3823529 -0.0000000 -0.0000000), wk = 0.0034722 k( 28) = ( 0.3970588 -0.0000000 -0.0000000), wk = 0.0034722 k( 29) = ( 0.4117647 0.0000000 -0.0000000), wk = 0.0034722 k( 30) = ( 0.4264706 -0.0000000 -0.0000000), wk = 0.0034722 k( 31) = ( 0.4411765 -0.0000000 -0.0000000), wk = 0.0034722 k( 32) = ( 0.4558823 -0.0000000 -0.0000000), wk = 0.0034722 k( 33) = ( 0.4705882 -0.0000000 -0.0000000), wk = 0.0034722 k( 34) = ( 0.4852941 -0.0000000 -0.0000000), wk = 0.0034722 k( 35) = ( 0.5000000 -0.0000000 -0.0000000), wk = 0.0034722 k( 36) = ( 0.5000000 -0.0000000 -0.0000000), wk = 0.0034722 k( 37) = ( 0.4916667 0.0166667 -0.0000000), wk = 0.0034722 k( 38) = ( 0.4833333 0.0333333 -0.0000000), wk = 0.0034722 k( 39) = ( 0.4750000 0.0500000 -0.0000000), wk = 0.0034722 k( 40) = ( 0.4666667 0.0666667 -0.0000000), wk = 0.0034722 k( 41) = ( 0.4583333 0.0833333 -0.0000000), wk = 0.0034722 k( 42) = ( 0.4500000 0.1000000 -0.0000000), wk = 0.0034722 k( 43) = ( 0.4416667 0.1166667 -0.0000000), wk = 0.0034722 k( 44) = ( 0.4333333 0.1333333 -0.0000000), wk = 0.0034722 k( 45) = ( 0.4250000 0.1500000 -0.0000000), wk = 0.0034722 k( 46) = ( 0.4166667 0.1666667 -0.0000000), wk = 0.0034722 k( 47) = ( 0.4083333 0.1833333 -0.0000000), wk = 0.0034722 k( 48) = ( 0.4000000 0.2000000 -0.0000000), wk = 0.0034722 k( 49) = ( 0.3916667 0.2166667 -0.0000000), wk = 0.0034722 k( 50) = ( 0.3833333 0.2333333 -0.0000000), wk = 0.0034722 k( 51) = ( 0.3750000 0.2500000 -0.0000000), wk = 0.0034722 k( 52) = ( 0.3666667 0.2666667 -0.0000000), wk = 0.0034722 k( 53) = ( 0.3583333 0.2833333 0.0000000), wk = 0.0034722 k( 54) = ( 0.3500000 0.3000000 -0.0000000), wk = 0.0034722 k( 55) = ( 0.3416667 0.3166667 -0.0000000), wk = 0.0034722 k( 56) = ( 0.3333333 0.3333333 -0.0000000), wk = 0.0034722 k( 57) = ( 0.3333333 0.3333333 -0.0000000), wk = 0.0034722 k( 58) = ( 0.3247863 0.3247863 -0.0000000), wk = 0.0034722 k( 59) = ( 0.3162393 0.3162393 -0.0000000), wk = 0.0034722 k( 60) = ( 0.3076923 0.3076923 -0.0000000), wk = 0.0034722 k( 61) = ( 0.2991453 0.2991453 -0.0000000), wk = 0.0034722 k( 62) = ( 0.2905983 0.2905983 -0.0000000), wk = 0.0034722 k( 63) = ( 0.2820513 0.2820513 -0.0000000), wk = 0.0034722 k( 64) = ( 0.2735043 0.2735043 -0.0000000), wk = 0.0034722 k( 65) = ( 0.2649573 0.2649573 -0.0000000), wk = 0.0034722 k( 66) = ( 0.2564103 0.2564103 -0.0000000), wk = 0.0034722 k( 67) = ( 0.2478633 0.2478633 -0.0000000), wk = 0.0034722 k( 68) = ( 0.2393162 0.2393162 -0.0000000), wk = 0.0034722 k( 69) = ( 0.2307692 0.2307692 -0.0000000), wk = 0.0034722 k( 70) = ( 0.2222222 0.2222222 -0.0000000), wk = 0.0034722 k( 71) = ( 0.2136752 0.2136752 -0.0000000), wk = 0.0034722 k( 72) = ( 0.2051282 0.2051282 -0.0000000), wk = 0.0034722 k( 73) = ( 0.1965812 0.1965812 -0.0000000), wk = 0.0034722 k( 74) = ( 0.1880342 0.1880342 -0.0000000), wk = 0.0034722 k( 75) = ( 0.1794872 0.1794872 0.0000000), wk = 0.0034722 k( 76) = ( 0.1709402 0.1709402 -0.0000000), wk = 0.0034722 k( 77) = ( 0.1623932 0.1623932 -0.0000000), wk = 0.0034722 k( 78) = ( 0.1538461 0.1538461 -0.0000000), wk = 0.0034722 k( 79) = ( 0.1452991 0.1452991 -0.0000000), wk = 0.0034722 k( 80) = ( 0.1367521 0.1367521 -0.0000000), wk = 0.0034722 k( 81) = ( 0.1282051 0.1282051 -0.0000000), wk = 0.0034722 k( 82) = ( 0.1196581 0.1196581 -0.0000000), wk = 0.0034722 k( 83) = ( 0.1111111 0.1111111 -0.0000000), wk = 0.0034722 k( 84) = ( 0.1025641 0.1025641 -0.0000000), wk = 0.0034722 k( 85) = ( 0.0940171 0.0940171 0.0000000), wk = 0.0034722 k( 86) = ( 0.0854701 0.0854701 -0.0000000), wk = 0.0034722 k( 87) = ( 0.0769231 0.0769231 0.0000000), wk = 0.0034722 k( 88) = ( 0.0683761 0.0683761 -0.0000000), wk = 0.0034722 k( 89) = ( 0.0598291 0.0598291 -0.0000000), wk = 0.0034722 k( 90) = ( 0.0512821 0.0512821 -0.0000000), wk = 0.0034722 k( 91) = ( 0.0427350 0.0427350 -0.0000000), wk = 0.0034722 k( 92) = ( 0.0341880 0.0341880 -0.0000000), wk = 0.0034722 k( 93) = ( 0.0256410 0.0256410 -0.0000000), wk = 0.0034722 k( 94) = ( 0.0170940 0.0170940 -0.0000000), wk = 0.0034722 k( 95) = ( 0.0085470 0.0085470 -0.0000000), wk = 0.0034722 k( 96) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0034722 k( 97) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0034722 k( 98) = ( 0.0000000 0.0000000 0.0161290), wk = 0.0034722 k( 99) = ( 0.0000000 0.0000000 0.0322581), wk = 0.0034722 k( 100) = ( 0.0000000 0.0000000 0.0483871), wk = 0.0034722 k( 101) = ( 0.0000000 0.0000000 0.0645161), wk = 0.0034722 k( 102) = ( 0.0000000 0.0000000 0.0806452), wk = 0.0034722 k( 103) = ( 0.0000000 0.0000000 0.0967742), wk = 0.0034722 k( 104) = ( 0.0000000 0.0000000 0.1129032), wk = 0.0034722 k( 105) = ( 0.0000000 0.0000000 0.1290323), wk = 0.0034722 k( 106) = ( 0.0000000 0.0000000 0.1451613), wk = 0.0034722 k( 107) = ( 0.0000000 0.0000000 0.1612903), wk = 0.0034722 k( 108) = ( 0.0000000 0.0000000 0.1774194), wk = 0.0034722 k( 109) = ( 0.0000000 0.0000000 0.1935484), wk = 0.0034722 k( 110) = ( 0.0000000 0.0000000 0.2096774), wk = 0.0034722 k( 111) = ( 0.0000000 0.0000000 0.2258064), wk = 0.0034722 k( 112) = ( 0.0000000 0.0000000 0.2419355), wk = 0.0034722 k( 113) = ( 0.0000000 0.0000000 0.2580645), wk = 0.0034722 k( 114) = ( 0.0000000 0.0000000 0.2741936), wk = 0.0034722 k( 115) = ( 0.0000000 0.0000000 0.2903226), wk = 0.0034722 k( 116) = ( 0.0000000 0.0000000 0.3064516), wk = 0.0034722 k( 117) = ( 0.0000000 0.0000000 0.3225807), wk = 0.0034722 k( 118) = ( 0.0000000 0.0000000 0.3387097), wk = 0.0034722 k( 119) = ( 0.0000000 0.0000000 0.3548387), wk = 0.0034722 k( 120) = ( 0.0000000 0.0000000 0.3709677), wk = 0.0034722 k( 121) = ( 0.0000000 0.0000000 0.3870968), wk = 0.0034722 k( 122) = ( 0.0000000 0.0000000 0.4032258), wk = 0.0034722 k( 123) = ( 0.0000000 0.0000000 0.4193548), wk = 0.0034722 k( 124) = ( 0.0000000 0.0000000 0.4354839), wk = 0.0034722 k( 125) = ( 0.0000000 0.0000000 0.4516129), wk = 0.0034722 k( 126) = ( 0.0000000 0.0000000 0.4677419), wk = 0.0034722 k( 127) = ( 0.0000000 0.0000000 0.4838710), wk = 0.0034722 k( 128) = ( 0.0000000 0.0000000 0.5000000), wk = 0.0034722 k( 129) = ( 0.0000000 0.0000000 0.5000000), wk = 0.0034722 k( 130) = ( 0.0147059 -0.0000000 0.5000000), wk = 0.0034722 k( 131) = ( 0.0294118 -0.0000000 0.5000000), wk = 0.0034722 k( 132) = ( 0.0441177 -0.0000000 0.5000000), wk = 0.0034722 k( 133) = ( 0.0588235 -0.0000000 0.5000000), wk = 0.0034722 k( 134) = ( 0.0735294 -0.0000000 0.5000000), wk = 0.0034722 k( 135) = ( 0.0882353 -0.0000000 0.5000000), wk = 0.0034722 k( 136) = ( 0.1029412 -0.0000000 0.5000000), wk = 0.0034722 k( 137) = ( 0.1176471 -0.0000000 0.5000000), wk = 0.0034722 k( 138) = ( 0.1323529 -0.0000000 0.5000000), wk = 0.0034722 k( 139) = ( 0.1470588 -0.0000000 0.5000000), wk = 0.0034722 k( 140) = ( 0.1617647 0.0000000 0.5000000), wk = 0.0034722 k( 141) = ( 0.1764706 -0.0000000 0.5000000), wk = 0.0034722 k( 142) = ( 0.1911765 -0.0000000 0.5000000), wk = 0.0034722 k( 143) = ( 0.2058823 -0.0000000 0.5000000), wk = 0.0034722 k( 144) = ( 0.2205882 -0.0000000 0.5000000), wk = 0.0034722 k( 145) = ( 0.2352941 -0.0000000 0.5000000), wk = 0.0034722 k( 146) = ( 0.2500000 -0.0000000 0.5000000), wk = 0.0034722 k( 147) = ( 0.2647059 -0.0000000 0.5000000), wk = 0.0034722 k( 148) = ( 0.2794118 -0.0000000 0.5000000), wk = 0.0034722 k( 149) = ( 0.2941177 -0.0000000 0.5000000), wk = 0.0034722 k( 150) = ( 0.3088235 -0.0000000 0.5000000), wk = 0.0034722 k( 151) = ( 0.3235294 -0.0000000 0.5000000), wk = 0.0034722 k( 152) = ( 0.3382353 -0.0000000 0.5000000), wk = 0.0034722 k( 153) = ( 0.3529412 -0.0000000 0.5000000), wk = 0.0034722 k( 154) = ( 0.3676471 -0.0000000 0.5000000), wk = 0.0034722 k( 155) = ( 0.3823529 -0.0000000 0.5000000), wk = 0.0034722 k( 156) = ( 0.3970588 -0.0000000 0.5000000), wk = 0.0034722 k( 157) = ( 0.4117647 0.0000000 0.5000000), wk = 0.0034722 k( 158) = ( 0.4264706 -0.0000000 0.5000000), wk = 0.0034722 k( 159) = ( 0.4411765 -0.0000000 0.5000000), wk = 0.0034722 k( 160) = ( 0.4558823 -0.0000000 0.5000000), wk = 0.0034722 k( 161) = ( 0.4705882 -0.0000000 0.5000000), wk = 0.0034722 k( 162) = ( 0.4852941 -0.0000000 0.5000000), wk = 0.0034722 k( 163) = ( 0.5000000 -0.0000000 0.5000000), wk = 0.0034722 k( 164) = ( 0.5000000 -0.0000000 0.5000000), wk = 0.0034722 k( 165) = ( 0.4916667 0.0166667 0.5000000), wk = 0.0034722 k( 166) = ( 0.4833333 0.0333333 0.5000000), wk = 0.0034722 k( 167) = ( 0.4750000 0.0500000 0.5000000), wk = 0.0034722 k( 168) = ( 0.4666667 0.0666667 0.5000000), wk = 0.0034722 k( 169) = ( 0.4583333 0.0833333 0.5000000), wk = 0.0034722 k( 170) = ( 0.4500000 0.1000000 0.5000000), wk = 0.0034722 k( 171) = ( 0.4416667 0.1166667 0.5000000), wk = 0.0034722 k( 172) = ( 0.4333333 0.1333333 0.5000000), wk = 0.0034722 k( 173) = ( 0.4250000 0.1500000 0.5000000), wk = 0.0034722 k( 174) = ( 0.4166667 0.1666667 0.5000000), wk = 0.0034722 k( 175) = ( 0.4083333 0.1833333 0.5000000), wk = 0.0034722 k( 176) = ( 0.4000000 0.2000000 0.5000000), wk = 0.0034722 k( 177) = ( 0.3916667 0.2166667 0.5000000), wk = 0.0034722 k( 178) = ( 0.3833333 0.2333333 0.5000000), wk = 0.0034722 k( 179) = ( 0.3750000 0.2500000 0.5000000), wk = 0.0034722 k( 180) = ( 0.3666667 0.2666667 0.5000000), wk = 0.0034722 k( 181) = ( 0.3583333 0.2833333 0.5000000), wk = 0.0034722 k( 182) = ( 0.3500000 0.3000000 0.5000000), wk = 0.0034722 k( 183) = ( 0.3416667 0.3166667 0.5000000), wk = 0.0034722 k( 184) = ( 0.3333333 0.3333333 0.5000000), wk = 0.0034722 k( 185) = ( 0.3333333 0.3333333 0.5000000), wk = 0.0034722 k( 186) = ( 0.3247863 0.3247863 0.5000000), wk = 0.0034722 k( 187) = ( 0.3162393 0.3162393 0.5000000), wk = 0.0034722 k( 188) = ( 0.3076923 0.3076923 0.5000000), wk = 0.0034722 k( 189) = ( 0.2991453 0.2991453 0.5000000), wk = 0.0034722 k( 190) = ( 0.2905983 0.2905983 0.5000000), wk = 0.0034722 k( 191) = ( 0.2820513 0.2820513 0.5000000), wk = 0.0034722 k( 192) = ( 0.2735043 0.2735043 0.5000000), wk = 0.0034722 k( 193) = ( 0.2649573 0.2649573 0.5000000), wk = 0.0034722 k( 194) = ( 0.2564103 0.2564103 0.5000000), wk = 0.0034722 k( 195) = ( 0.2478633 0.2478633 0.5000000), wk = 0.0034722 k( 196) = ( 0.2393162 0.2393162 0.5000000), wk = 0.0034722 k( 197) = ( 0.2307692 0.2307692 0.5000000), wk = 0.0034722 k( 198) = ( 0.2222222 0.2222222 0.5000000), wk = 0.0034722 k( 199) = ( 0.2136752 0.2136752 0.5000000), wk = 0.0034722 k( 200) = ( 0.2051282 0.2051282 0.5000000), wk = 0.0034722 k( 201) = ( 0.1965812 0.1965812 0.5000000), wk = 0.0034722 k( 202) = ( 0.1880342 0.1880342 0.5000000), wk = 0.0034722 k( 203) = ( 0.1794872 0.1794872 0.5000000), wk = 0.0034722 k( 204) = ( 0.1709402 0.1709402 0.5000000), wk = 0.0034722 k( 205) = ( 0.1623932 0.1623932 0.5000000), wk = 0.0034722 k( 206) = ( 0.1538461 0.1538461 0.5000000), wk = 0.0034722 k( 207) = ( 0.1452991 0.1452991 0.5000000), wk = 0.0034722 k( 208) = ( 0.1367521 0.1367521 0.5000000), wk = 0.0034722 k( 209) = ( 0.1282051 0.1282051 0.5000000), wk = 0.0034722 k( 210) = ( 0.1196581 0.1196581 0.5000000), wk = 0.0034722 k( 211) = ( 0.1111111 0.1111111 0.5000000), wk = 0.0034722 k( 212) = ( 0.1025641 0.1025641 0.5000000), wk = 0.0034722 k( 213) = ( 0.0940171 0.0940171 0.5000000), wk = 0.0034722 k( 214) = ( 0.0854701 0.0854701 0.5000000), wk = 0.0034722 k( 215) = ( 0.0769231 0.0769231 0.5000000), wk = 0.0034722 k( 216) = ( 0.0683761 0.0683761 0.5000000), wk = 0.0034722 k( 217) = ( 0.0598291 0.0598291 0.5000000), wk = 0.0034722 k( 218) = ( 0.0512821 0.0512821 0.5000000), wk = 0.0034722 k( 219) = ( 0.0427350 0.0427350 0.5000000), wk = 0.0034722 k( 220) = ( 0.0341880 0.0341880 0.5000000), wk = 0.0034722 k( 221) = ( 0.0256410 0.0256410 0.5000000), wk = 0.0034722 k( 222) = ( 0.0170940 0.0170940 0.5000000), wk = 0.0034722 k( 223) = ( 0.0085470 0.0085470 0.5000000), wk = 0.0034722 k( 224) = ( 0.0000000 0.0000000 0.5000000), wk = 0.0034722 k( 225) = ( 0.5000000 -0.0000000 0.5000000), wk = 0.0034722 k( 226) = ( 0.5000000 -0.0000000 0.4838710), wk = 0.0034722 k( 227) = ( 0.5000000 -0.0000000 0.4677419), wk = 0.0034722 k( 228) = ( 0.5000000 -0.0000000 0.4516129), wk = 0.0034722 k( 229) = ( 0.5000000 -0.0000000 0.4354839), wk = 0.0034722 k( 230) = ( 0.5000000 -0.0000000 0.4193548), wk = 0.0034722 k( 231) = ( 0.5000000 -0.0000000 0.4032258), wk = 0.0034722 k( 232) = ( 0.5000000 -0.0000000 0.3870968), wk = 0.0034722 k( 233) = ( 0.5000000 -0.0000000 0.3709677), wk = 0.0034722 k( 234) = ( 0.5000000 -0.0000000 0.3548387), wk = 0.0034722 k( 235) = ( 0.5000000 -0.0000000 0.3387097), wk = 0.0034722 k( 236) = ( 0.5000000 -0.0000000 0.3225807), wk = 0.0034722 k( 237) = ( 0.5000000 -0.0000000 0.3064516), wk = 0.0034722 k( 238) = ( 0.5000000 -0.0000000 0.2903226), wk = 0.0034722 k( 239) = ( 0.5000000 -0.0000000 0.2741936), wk = 0.0034722 k( 240) = ( 0.5000000 -0.0000000 0.2580645), wk = 0.0034722 k( 241) = ( 0.5000000 -0.0000000 0.2419355), wk = 0.0034722 k( 242) = ( 0.5000000 -0.0000000 0.2258065), wk = 0.0034722 k( 243) = ( 0.5000000 -0.0000000 0.2096774), wk = 0.0034722 k( 244) = ( 0.5000000 -0.0000000 0.1935484), wk = 0.0034722 k( 245) = ( 0.5000000 -0.0000000 0.1774194), wk = 0.0034722 k( 246) = ( 0.5000000 -0.0000000 0.1612903), wk = 0.0034722 k( 247) = ( 0.5000000 -0.0000000 0.1451613), wk = 0.0034722 k( 248) = ( 0.5000000 -0.0000000 0.1290323), wk = 0.0034722 k( 249) = ( 0.5000000 -0.0000000 0.1129032), wk = 0.0034722 k( 250) = ( 0.5000000 -0.0000000 0.0967742), wk = 0.0034722 k( 251) = ( 0.5000000 -0.0000000 0.0806452), wk = 0.0034722 k( 252) = ( 0.5000000 -0.0000000 0.0645161), wk = 0.0034722 k( 253) = ( 0.5000000 -0.0000000 0.0483871), wk = 0.0034722 k( 254) = ( 0.5000000 -0.0000000 0.0322581), wk = 0.0034722 k( 255) = ( 0.5000000 -0.0000000 0.0161290), wk = 0.0034722 k( 256) = ( 0.5000000 -0.0000000 -0.0000000), wk = 0.0034722 k( 257) = ( 0.3333333 0.3333333 -0.0000000), wk = 0.0034722 k( 258) = ( 0.3333333 0.3333333 0.0161290), wk = 0.0034722 k( 259) = ( 0.3333333 0.3333333 0.0322581), wk = 0.0034722 k( 260) = ( 0.3333333 0.3333333 0.0483871), wk = 0.0034722 k( 261) = ( 0.3333333 0.3333333 0.0645161), wk = 0.0034722 k( 262) = ( 0.3333333 0.3333333 0.0806452), wk = 0.0034722 k( 263) = ( 0.3333333 0.3333333 0.0967742), wk = 0.0034722 k( 264) = ( 0.3333333 0.3333333 0.1129032), wk = 0.0034722 k( 265) = ( 0.3333333 0.3333333 0.1290323), wk = 0.0034722 k( 266) = ( 0.3333333 0.3333333 0.1451613), wk = 0.0034722 k( 267) = ( 0.3333333 0.3333333 0.1612903), wk = 0.0034722 k( 268) = ( 0.3333333 0.3333333 0.1774194), wk = 0.0034722 k( 269) = ( 0.3333333 0.3333333 0.1935484), wk = 0.0034722 k( 270) = ( 0.3333333 0.3333333 0.2096774), wk = 0.0034722 k( 271) = ( 0.3333333 0.3333333 0.2258064), wk = 0.0034722 k( 272) = ( 0.3333333 0.3333333 0.2419355), wk = 0.0034722 k( 273) = ( 0.3333333 0.3333333 0.2580645), wk = 0.0034722 k( 274) = ( 0.3333333 0.3333333 0.2741936), wk = 0.0034722 k( 275) = ( 0.3333333 0.3333333 0.2903226), wk = 0.0034722 k( 276) = ( 0.3333333 0.3333333 0.3064516), wk = 0.0034722 k( 277) = ( 0.3333333 0.3333333 0.3225807), wk = 0.0034722 k( 278) = ( 0.3333333 0.3333333 0.3387097), wk = 0.0034722 k( 279) = ( 0.3333333 0.3333333 0.3548387), wk = 0.0034722 k( 280) = ( 0.3333333 0.3333333 0.3709677), wk = 0.0034722 k( 281) = ( 0.3333333 0.3333333 0.3870968), wk = 0.0034722 k( 282) = ( 0.3333333 0.3333333 0.4032258), wk = 0.0034722 k( 283) = ( 0.3333333 0.3333333 0.4193548), wk = 0.0034722 k( 284) = ( 0.3333333 0.3333333 0.4354839), wk = 0.0034722 k( 285) = ( 0.3333333 0.3333333 0.4516129), wk = 0.0034722 k( 286) = ( 0.3333333 0.3333333 0.4677419), wk = 0.0034722 k( 287) = ( 0.3333333 0.3333333 0.4838710), wk = 0.0034722 k( 288) = ( 0.3333333 0.3333333 0.5000000), wk = 0.0034722 Dense grid: 127947 G-vectors FFT dimensions: ( 72, 72, 64) Largest allocated arrays est. size (Mb) dimensions Kohn-Sham Wavefunctions 0.19 Mb ( 892, 14) NL pseudopotentials 0.19 Mb ( 446, 28) Each V/rho on FFT grid 0.16 Mb ( 10368) Each G-vector array 0.03 Mb ( 3555) G-vector shells 0.01 Mb ( 1659) Largest temporary arrays est. size (Mb) dimensions Auxiliary wavefunctions 0.76 Mb ( 892, 56) Each subspace H/S matrix 0.00 Mb ( 14, 14) Each matrix 0.01 Mb ( 28, 2, 14) The potential is recalculated from file : ./Li.save/charge-density.dat Starting wfc are 20 randomized atomic wfcs Band Structure Calculation Davidson diagonalization with overlap Computing kpt #: 1 total cpu time spent up to now is 0.9 secs Computing kpt #: 2 total cpu time spent up to now is 1.1 secs Computing kpt #: 3 total cpu time spent up to now is 1.3 secs Computing kpt #: 4 total cpu time spent up to now is 1.5 secs Computing kpt #: 5 total cpu time spent up to now is 1.8 secs Computing kpt #: 6 total cpu time spent up to now is 2.1 secs Computing kpt #: 7 total cpu time spent up to now is 2.3 secs Computing kpt #: 8 total cpu time spent up to now is 2.6 secs Computing kpt #: 9 total cpu time spent up to now is 2.9 secs Computing kpt #: 10 total cpu time spent up to now is 3.1 secs Computing kpt #: 11 total cpu time spent up to now is 3.4 secs Computing kpt #: 12 total cpu time spent up to now is 3.7 secs Computing kpt #: 13 total cpu time spent up to now is 3.9 secs Computing kpt #: 14 total cpu time spent up to now is 4.2 secs Computing kpt #: 15 total cpu time spent up to now is 4.4 secs Computing kpt #: 16 total cpu time spent up to now is 4.6 secs Computing kpt #: 17 total cpu time spent up to now is 5.0 secs Computing kpt #: 18 total cpu time spent up to now is 5.2 secs Computing kpt #: 19 total cpu time spent up to now is 5.4 secs Computing kpt #: 20 total cpu time spent up to now is 5.6 secs Computing kpt #: 21 total cpu time spent up to now is 5.8 secs Computing kpt #: 22 total cpu time spent up to now is 6.0 secs Computing kpt #: 23 total cpu time spent up to now is 6.2 secs Computing kpt #: 24 total cpu time spent up to now is 6.4 secs Computing kpt #: 25 total cpu time spent up to now is 6.6 secs Computing kpt #: 26 total cpu time spent up to now is 6.8 secs Computing kpt #: 27 total cpu time spent up to now is 7.0 secs Computing kpt #: 28 total cpu time spent up to now is 7.2 secs Computing kpt #: 29 total cpu time spent up to now is 7.4 secs Computing kpt #: 30 total cpu time spent up to now is 7.6 secs Computing kpt #: 31 total cpu time spent up to now is 7.8 secs Computing kpt #: 32 total cpu time spent up to now is 8.0 secs Computing kpt #: 33 total cpu time spent up to now is 8.2 secs Computing kpt #: 34 total cpu time spent up to now is 8.4 secs Computing kpt #: 35 total cpu time spent up to now is 8.5 secs Computing kpt #: 36 total cpu time spent up to now is 8.7 secs Computing kpt #: 37 total cpu time spent up to now is 8.9 secs Computing kpt #: 38 total cpu time spent up to now is 9.1 secs Computing kpt #: 39 total cpu time spent up to now is 9.3 secs Computing kpt #: 40 total cpu time spent up to now is 9.5 secs Computing kpt #: 41 total cpu time spent up to now is 9.7 secs Computing kpt #: 42 total cpu time spent up to now is 9.9 secs Computing kpt #: 43 total cpu time spent up to now is 10.1 secs Computing kpt #: 44 total cpu time spent up to now is 10.3 secs Computing kpt #: 45 total cpu time spent up to now is 10.5 secs Computing kpt #: 46 total cpu time spent up to now is 10.8 secs Computing kpt #: 47 total cpu time spent up to now is 11.1 secs Computing kpt #: 48 total cpu time spent up to now is 11.3 secs Computing kpt #: 49 total cpu time spent up to now is 11.6 secs Computing kpt #: 50 total cpu time spent up to now is 11.9 secs Computing kpt #: 51 total cpu time spent up to now is 12.1 secs Computing kpt #: 52 total cpu time spent up to now is 12.3 secs Computing kpt #: 53 total cpu time spent up to now is 12.5 secs Computing kpt #: 54 total cpu time spent up to now is 12.7 secs Computing kpt #: 55 total cpu time spent up to now is 12.9 secs Computing kpt #: 56 total cpu time spent up to now is 13.1 secs Computing kpt #: 57 total cpu time spent up to now is 13.3 secs Computing kpt #: 58 total cpu time spent up to now is 13.5 secs Computing kpt #: 59 total cpu time spent up to now is 13.7 secs Computing kpt #: 60 total cpu time spent up to now is 13.9 secs Computing kpt #: 61 total cpu time spent up to now is 14.3 secs Computing kpt #: 62 total cpu time spent up to now is 14.7 secs Computing kpt #: 63 total cpu time spent up to now is 15.1 secs Computing kpt #: 64 total cpu time spent up to now is 15.5 secs Computing kpt #: 65 total cpu time spent up to now is 15.8 secs Computing kpt #: 66 total cpu time spent up to now is 16.1 secs Computing kpt #: 67 total cpu time spent up to now is 16.4 secs Computing kpt #: 68 total cpu time spent up to now is 16.7 secs Computing kpt #: 69 total cpu time spent up to now is 17.0 secs Computing kpt #: 70 total cpu time spent up to now is 17.2 secs Computing kpt #: 71 total cpu time spent up to now is 17.4 secs Computing kpt #: 72 total cpu time spent up to now is 17.6 secs Computing kpt #: 73 total cpu time spent up to now is 17.8 secs Computing kpt #: 74 total cpu time spent up to now is 18.0 secs Computing kpt #: 75 total cpu time spent up to now is 18.2 secs Computing kpt #: 76 total cpu time spent up to now is 18.4 secs Computing kpt #: 77 total cpu time spent up to now is 18.6 secs Computing kpt #: 78 total cpu time spent up to now is 18.8 secs Computing kpt #: 79 total cpu time spent up to now is 19.0 secs Computing kpt #: 80 total cpu time spent up to now is 19.2 secs Computing kpt #: 81 total cpu time spent up to now is 19.4 secs Computing kpt #: 82 total cpu time spent up to now is 19.7 secs Computing kpt #: 83 total cpu time spent up to now is 19.9 secs Computing kpt #: 84 total cpu time spent up to now is 20.1 secs Computing kpt #: 85 total cpu time spent up to now is 20.3 secs Computing kpt #: 86 total cpu time spent up to now is 20.5 secs Computing kpt #: 87 total cpu time spent up to now is 20.8 secs Computing kpt #: 88 total cpu time spent up to now is 21.0 secs Computing kpt #: 89 total cpu time spent up to now is 21.2 secs Computing kpt #: 90 total cpu time spent up to now is 21.4 secs Computing kpt #: 91 total cpu time spent up to now is 21.6 secs Computing kpt #: 92 total cpu time spent up to now is 21.8 secs Computing kpt #: 93 total cpu time spent up to now is 22.1 secs Computing kpt #: 94 total cpu time spent up to now is 22.3 secs Computing kpt #: 95 total cpu time spent up to now is 22.5 secs Computing kpt #: 96 total cpu time spent up to now is 22.7 secs Computing kpt #: 97 total cpu time spent up to now is 22.9 secs Computing kpt #: 98 total cpu time spent up to now is 23.1 secs Computing kpt #: 99 total cpu time spent up to now is 23.3 secs Computing kpt #: 100 total cpu time spent up to now is 23.6 secs Computing kpt #: 101 total cpu time spent up to now is 23.8 secs Computing kpt #: 102 total cpu time spent up to now is 24.0 secs Computing kpt #: 103 total cpu time spent up to now is 24.3 secs Computing kpt #: 104 total cpu time spent up to now is 24.6 secs Computing kpt #: 105 total cpu time spent up to now is 24.9 secs Computing kpt #: 106 total cpu time spent up to now is 25.2 secs Computing kpt #: 107 total cpu time spent up to now is 25.5 secs Computing kpt #: 108 total cpu time spent up to now is 25.7 secs Computing kpt #: 109 total cpu time spent up to now is 26.0 secs Computing kpt #: 110 total cpu time spent up to now is 26.3 secs Computing kpt #: 111 total cpu time spent up to now is 26.5 secs Computing kpt #: 112 total cpu time spent up to now is 26.8 secs Computing kpt #: 113 total cpu time spent up to now is 27.0 secs Computing kpt #: 114 total cpu time spent up to now is 27.3 secs Computing kpt #: 115 total cpu time spent up to now is 27.5 secs Computing kpt #: 116 total cpu time spent up to now is 27.8 secs Computing kpt #: 117 total cpu time spent up to now is 28.0 secs Computing kpt #: 118 total cpu time spent up to now is 28.3 secs Computing kpt #: 119 total cpu time spent up to now is 28.6 secs Computing kpt #: 120 total cpu time spent up to now is 28.8 secs Computing kpt #: 121 total cpu time spent up to now is 29.1 secs Computing kpt #: 122 total cpu time spent up to now is 29.4 secs Computing kpt #: 123 total cpu time spent up to now is 29.6 secs Computing kpt #: 124 total cpu time spent up to now is 29.9 secs Computing kpt #: 125 total cpu time spent up to now is 30.1 secs Computing kpt #: 126 total cpu time spent up to now is 30.3 secs Computing kpt #: 127 total cpu time spent up to now is 30.6 secs Computing kpt #: 128 total cpu time spent up to now is 30.8 secs Computing kpt #: 129 total cpu time spent up to now is 31.0 secs Computing kpt #: 130 total cpu time spent up to now is 31.4 secs Computing kpt #: 131 total cpu time spent up to now is 31.7 secs Computing kpt #: 132 total cpu time spent up to now is 32.0 secs Computing kpt #: 133 total cpu time spent up to now is 32.3 secs Computing kpt #: 134 total cpu time spent up to now is 32.5 secs Computing kpt #: 135 total cpu time spent up to now is 32.8 secs Computing kpt #: 136 total cpu time spent up to now is 33.0 secs Computing kpt #: 137 total cpu time spent up to now is 33.2 secs Computing kpt #: 138 total cpu time spent up to now is 33.4 secs Computing kpt #: 139 total cpu time spent up to now is 33.6 secs Computing kpt #: 140 total cpu time spent up to now is 33.8 secs Computing kpt #: 141 total cpu time spent up to now is 34.0 secs Computing kpt #: 142 total cpu time spent up to now is 34.2 secs Computing kpt #: 143 total cpu time spent up to now is 34.4 secs Computing kpt #: 144 total cpu time spent up to now is 34.6 secs Computing kpt #: 145 total cpu time spent up to now is 34.8 secs Computing kpt #: 146 total cpu time spent up to now is 35.0 secs Computing kpt #: 147 total cpu time spent up to now is 35.2 secs Computing kpt #: 148 total cpu time spent up to now is 35.4 secs Computing kpt #: 149 total cpu time spent up to now is 35.6 secs Computing kpt #: 150 total cpu time spent up to now is 35.8 secs Computing kpt #: 151 total cpu time spent up to now is 36.0 secs Computing kpt #: 152 total cpu time spent up to now is 36.1 secs Computing kpt #: 153 total cpu time spent up to now is 36.3 secs Computing kpt #: 154 total cpu time spent up to now is 36.5 secs Computing kpt #: 155 total cpu time spent up to now is 36.7 secs Computing kpt #: 156 total cpu time spent up to now is 36.9 secs Computing kpt #: 157 total cpu time spent up to now is 37.0 secs Computing kpt #: 158 total cpu time spent up to now is 37.2 secs Computing kpt #: 159 total cpu time spent up to now is 37.4 secs Computing kpt #: 160 total cpu time spent up to now is 37.6 secs Computing kpt #: 161 total cpu time spent up to now is 37.8 secs Computing kpt #: 162 total cpu time spent up to now is 37.9 secs Computing kpt #: 163 total cpu time spent up to now is 38.1 secs Computing kpt #: 164 total cpu time spent up to now is 38.3 secs Computing kpt #: 165 total cpu time spent up to now is 38.5 secs Computing kpt #: 166 total cpu time spent up to now is 38.7 secs Computing kpt #: 167 total cpu time spent up to now is 38.9 secs Computing kpt #: 168 total cpu time spent up to now is 39.0 secs Computing kpt #: 169 total cpu time spent up to now is 39.2 secs Computing kpt #: 170 total cpu time spent up to now is 39.4 secs Computing kpt #: 171 total cpu time spent up to now is 39.6 secs Computing kpt #: 172 total cpu time spent up to now is 39.7 secs Computing kpt #: 173 total cpu time spent up to now is 39.9 secs Computing kpt #: 174 total cpu time spent up to now is 40.1 secs Computing kpt #: 175 total cpu time spent up to now is 40.3 secs Computing kpt #: 176 total cpu time spent up to now is 40.5 secs Computing kpt #: 177 total cpu time spent up to now is 40.6 secs Computing kpt #: 178 total cpu time spent up to now is 40.8 secs Computing kpt #: 179 total cpu time spent up to now is 41.0 secs Computing kpt #: 180 total cpu time spent up to now is 41.2 secs Computing kpt #: 181 total cpu time spent up to now is 41.4 secs Computing kpt #: 182 total cpu time spent up to now is 41.5 secs Computing kpt #: 183 total cpu time spent up to now is 41.7 secs Computing kpt #: 184 total cpu time spent up to now is 41.8 secs Computing kpt #: 185 total cpu time spent up to now is 42.0 secs Computing kpt #: 186 total cpu time spent up to now is 42.2 secs Computing kpt #: 187 total cpu time spent up to now is 42.3 secs Computing kpt #: 188 total cpu time spent up to now is 42.5 secs Computing kpt #: 189 total cpu time spent up to now is 42.7 secs Computing kpt #: 190 total cpu time spent up to now is 42.9 secs Computing kpt #: 191 total cpu time spent up to now is 43.1 secs Computing kpt #: 192 total cpu time spent up to now is 43.2 secs Computing kpt #: 193 total cpu time spent up to now is 43.4 secs Computing kpt #: 194 total cpu time spent up to now is 43.6 secs Computing kpt #: 195 total cpu time spent up to now is 43.8 secs Computing kpt #: 196 total cpu time spent up to now is 44.0 secs Computing kpt #: 197 total cpu time spent up to now is 44.2 secs Computing kpt #: 198 total cpu time spent up to now is 44.4 secs Computing kpt #: 199 total cpu time spent up to now is 44.6 secs Computing kpt #: 200 total cpu time spent up to now is 44.7 secs Computing kpt #: 201 total cpu time spent up to now is 44.9 secs Computing kpt #: 202 total cpu time spent up to now is 45.1 secs Computing kpt #: 203 total cpu time spent up to now is 45.3 secs Computing kpt #: 204 total cpu time spent up to now is 45.5 secs Computing kpt #: 205 total cpu time spent up to now is 45.7 secs Computing kpt #: 206 total cpu time spent up to now is 45.9 secs Computing kpt #: 207 total cpu time spent up to now is 46.2 secs Computing kpt #: 208 total cpu time spent up to now is 46.4 secs Computing kpt #: 209 total cpu time spent up to now is 46.6 secs Computing kpt #: 210 total cpu time spent up to now is 46.8 secs Computing kpt #: 211 total cpu time spent up to now is 47.0 secs Computing kpt #: 212 total cpu time spent up to now is 47.2 secs Computing kpt #: 213 total cpu time spent up to now is 47.4 secs Computing kpt #: 214 total cpu time spent up to now is 47.7 secs Computing kpt #: 215 total cpu time spent up to now is 47.9 secs Computing kpt #: 216 total cpu time spent up to now is 48.1 secs Computing kpt #: 217 total cpu time spent up to now is 48.3 secs Computing kpt #: 218 total cpu time spent up to now is 48.6 secs Computing kpt #: 219 total cpu time spent up to now is 48.8 secs Computing kpt #: 220 total cpu time spent up to now is 49.1 secs Computing kpt #: 221 total cpu time spent up to now is 49.4 secs Computing kpt #: 222 total cpu time spent up to now is 49.8 secs Computing kpt #: 223 total cpu time spent up to now is 50.0 secs Computing kpt #: 224 total cpu time spent up to now is 50.2 secs Computing kpt #: 225 total cpu time spent up to now is 50.4 secs Computing kpt #: 226 total cpu time spent up to now is 50.6 secs Computing kpt #: 227 total cpu time spent up to now is 50.8 secs Computing kpt #: 228 total cpu time spent up to now is 51.0 secs Computing kpt #: 229 total cpu time spent up to now is 51.2 secs Computing kpt #: 230 total cpu time spent up to now is 51.3 secs Computing kpt #: 231 total cpu time spent up to now is 51.5 secs Computing kpt #: 232 total cpu time spent up to now is 51.7 secs Computing kpt #: 233 total cpu time spent up to now is 51.9 secs Computing kpt #: 234 total cpu time spent up to now is 52.0 secs Computing kpt #: 235 total cpu time spent up to now is 52.2 secs Computing kpt #: 236 total cpu time spent up to now is 52.4 secs Computing kpt #: 237 total cpu time spent up to now is 52.5 secs Computing kpt #: 238 total cpu time spent up to now is 52.7 secs Computing kpt #: 239 total cpu time spent up to now is 52.9 secs Computing kpt #: 240 total cpu time spent up to now is 53.0 secs Computing kpt #: 241 total cpu time spent up to now is 53.2 secs Computing kpt #: 242 total cpu time spent up to now is 53.4 secs Computing kpt #: 243 total cpu time spent up to now is 53.6 secs Computing kpt #: 244 total cpu time spent up to now is 53.8 secs Computing kpt #: 245 total cpu time spent up to now is 54.0 secs Computing kpt #: 246 total cpu time spent up to now is 54.2 secs Computing kpt #: 247 total cpu time spent up to now is 54.4 secs Computing kpt #: 248 total cpu time spent up to now is 54.7 secs Computing kpt #: 249 total cpu time spent up to now is 55.0 secs Computing kpt #: 250 total cpu time spent up to now is 55.2 secs Computing kpt #: 251 total cpu time spent up to now is 55.4 secs Computing kpt #: 252 total cpu time spent up to now is 55.6 secs Computing kpt #: 253 total cpu time spent up to now is 55.7 secs Computing kpt #: 254 total cpu time spent up to now is 55.9 secs Computing kpt #: 255 total cpu time spent up to now is 56.1 secs Computing kpt #: 256 total cpu time spent up to now is 56.3 secs Computing kpt #: 257 total cpu time spent up to now is 56.5 secs Computing kpt #: 258 total cpu time spent up to now is 56.7 secs Computing kpt #: 259 total cpu time spent up to now is 56.9 secs Computing kpt #: 260 total cpu time spent up to now is 57.1 secs Computing kpt #: 261 total cpu time spent up to now is 57.3 secs Computing kpt #: 262 total cpu time spent up to now is 57.4 secs Computing kpt #: 263 total cpu time spent up to now is 57.6 secs Computing kpt #: 264 total cpu time spent up to now is 57.8 secs Computing kpt #: 265 total cpu time spent up to now is 58.0 secs Computing kpt #: 266 total cpu time spent up to now is 58.1 secs Computing kpt #: 267 total cpu time spent up to now is 58.3 secs Computing kpt #: 268 total cpu time spent up to now is 58.5 secs Computing kpt #: 269 total cpu time spent up to now is 58.7 secs Computing kpt #: 270 total cpu time spent up to now is 58.8 secs Computing kpt #: 271 total cpu time spent up to now is 59.0 secs Computing kpt #: 272 total cpu time spent up to now is 59.2 secs Computing kpt #: 273 total cpu time spent up to now is 59.4 secs Computing kpt #: 274 total cpu time spent up to now is 59.5 secs Computing kpt #: 275 total cpu time spent up to now is 59.7 secs Computing kpt #: 276 total cpu time spent up to now is 59.9 secs Computing kpt #: 277 total cpu time spent up to now is 60.0 secs Computing kpt #: 278 total cpu time spent up to now is 60.2 secs Computing kpt #: 279 total cpu time spent up to now is 60.4 secs Computing kpt #: 280 total cpu time spent up to now is 60.5 secs Computing kpt #: 281 total cpu time spent up to now is 60.7 secs Computing kpt #: 282 total cpu time spent up to now is 60.9 secs Computing kpt #: 283 total cpu time spent up to now is 61.0 secs Computing kpt #: 284 total cpu time spent up to now is 61.2 secs Computing kpt #: 285 total cpu time spent up to now is 61.3 secs Computing kpt #: 286 total cpu time spent up to now is 61.5 secs Computing kpt #: 287 total cpu time spent up to now is 61.7 secs Computing kpt #: 288 total cpu time spent up to now is 61.9 secs ethr = 1.67E-07, avg # of iterations = 16.4 total cpu time spent up to now is 61.9 secs End of band structure calculation k = 0.0000 0.0000 0.0000 ( 15931 PWs) bands (ev): -49.9472 -49.9472 -49.9469 -49.9469 -3.3594 -3.3594 0.9594 0.9594 1.5643 1.5643 1.5644 1.5644 2.4875 2.4875 k = 0.0147 0.0085-0.0000 ( 15949 PWs) bands (ev): -49.9472 -49.9472 -49.9469 -49.9469 -3.3581 -3.3581 0.9606 0.9606 1.5520 1.5520 1.5594 1.5594 2.4887 2.4887 k = 0.0294 0.0170-0.0000 ( 15951 PWs) bands (ev): -49.9472 -49.9472 -49.9469 -49.9469 -3.3543 -3.3543 0.9644 0.9644 1.5159 1.5159 1.5448 1.5448 2.4921 2.4921 k = 0.0441 0.0255-0.0000 ( 15953 PWs) bands (ev): -49.9472 -49.9472 -49.9469 -49.9469 -3.3479 -3.3479 0.9706 0.9706 1.4591 1.4591 1.5215 1.5215 2.4976 2.4976 k = 0.0588 0.0340-0.0000 ( 15953 PWs) bands (ev): -49.9472 -49.9472 -49.9469 -49.9469 -3.3389 -3.3389 0.9794 0.9794 1.3850 1.3850 1.4910 1.4910 2.5053 2.5053 k = 0.0735 0.0425-0.0000 ( 15961 PWs) bands (ev): -49.9472 -49.9472 -49.9469 -49.9469 -3.3274 -3.3274 0.9906 0.9906 1.2975 1.2975 1.4545 1.4545 2.5150 2.5150 k = 0.0882 0.0509-0.0000 ( 15977 PWs) bands (ev): -49.9472 -49.9472 -49.9469 -49.9469 -3.3134 -3.3134 1.0043 1.0043 1.1997 1.1997 1.4136 1.4136 2.5267 2.5267 k = 0.1029 0.0594-0.0000 ( 15987 PWs) bands (ev): -49.9472 -49.9472 -49.9469 -49.9469 -3.2967 -3.2967 1.0205 1.0205 1.0942 1.0942 1.3696 1.3696 2.5403 2.5403 k = 0.1176 0.0679-0.0000 ( 15979 PWs) bands (ev): -49.9472 -49.9472 -49.9469 -49.9469 -3.2776 -3.2775 0.9831 0.9831 1.0391 1.0391 1.3234 1.3234 2.5559 2.5559 k = 0.1324 0.0764-0.0000 ( 15987 PWs) bands (ev): -49.9472 -49.9472 -49.9469 -49.9469 -3.2558 -3.2558 0.8679 0.8679 1.0601 1.0601 1.2760 1.2760 2.5721 2.5721 k = 0.1471 0.0849-0.0000 ( 15987 PWs) bands (ev): -49.9472 -49.9472 -49.9469 -49.9469 -3.2315 -3.2315 0.7499 0.7499 1.0836 1.0836 1.2280 1.2280 2.5477 2.5477 k = 0.1618 0.0934-0.0000 ( 16003 PWs) bands (ev): -49.9472 -49.9472 -49.9469 -49.9469 -3.2047 -3.2047 0.6300 0.6300 1.1095 1.1095 1.1801 1.1801 2.5037 2.5037 k = 0.1765 0.1019-0.0000 ( 16011 PWs) bands (ev): -49.9472 -49.9472 -49.9469 -49.9469 -3.1754 -3.1754 0.5090 0.5090 1.1327 1.1327 1.1377 1.1377 2.4599 2.4599 k = 0.1912 0.1104-0.0000 ( 16003 PWs) bands (ev): -49.9472 -49.9472 -49.9469 -49.9469 -3.1435 -3.1435 0.3875 0.3875 1.0862 1.0862 1.1682 1.1682 2.4168 2.4168 k = 0.2059 0.1189-0.0000 ( 15999 PWs) bands (ev): -49.9472 -49.9472 -49.9469 -49.9469 -3.1091 -3.1091 0.2659 0.2659 1.0408 1.0408 1.2011 1.2011 2.3748 2.3748 k = 0.2206 0.1274-0.0000 ( 15999 PWs) bands (ev): -49.9472 -49.9472 -49.9469 -49.9469 -3.0721 -3.0721 0.1448 0.1448 0.9968 0.9968 1.2362 1.2362 2.3343 2.3343 k = 0.2353 0.1358-0.0000 ( 16003 PWs) bands (ev): -49.9472 -49.9472 -49.9469 -49.9469 -3.0327 -3.0327 0.0243 0.0243 0.9544 0.9544 1.2735 1.2735 2.2954 2.2954 k = 0.2500 0.1443-0.0000 ( 16001 PWs) bands (ev): -49.9472 -49.9472 -49.9469 -49.9469 -2.9907 -2.9907 -0.0953 -0.0953 0.9137 0.9137 1.3130 1.3130 2.2582 2.2582 k = 0.2647 0.1528-0.0000 ( 16007 PWs) bands (ev): -49.9472 -49.9472 -49.9469 -49.9469 -2.9463 -2.9463 -0.2137 -0.2137 0.8749 0.8749 1.3545 1.3545 2.2228 2.2228 k = 0.2794 0.1613-0.0000 ( 16017 PWs) bands (ev): -49.9472 -49.9472 -49.9469 -49.9469 -2.8994 -2.8994 -0.3307 -0.3307 0.8381 0.8381 1.3980 1.3980 2.1894 2.1894 k = 0.2941 0.1698-0.0000 ( 16019 PWs) bands (ev): -49.9472 -49.9472 -49.9469 -49.9469 -2.8500 -2.8500 -0.4461 -0.4461 0.8034 0.8034 1.4434 1.4434 2.1579 2.1579 k = 0.3088 0.1783-0.0000 ( 16031 PWs) bands (ev): -49.9472 -49.9472 -49.9469 -49.9469 -2.7982 -2.7982 -0.5599 -0.5599 0.7708 0.7708 1.4905 1.4905 2.1285 2.1285 k = 0.3235 0.1868-0.0000 ( 16029 PWs) bands (ev): -49.9472 -49.9472 -49.9469 -49.9469 -2.7440 -2.7440 -0.6718 -0.6718 0.7404 0.7404 1.5391 1.5391 2.1012 2.1012 k = 0.3382 0.1953-0.0000 ( 16055 PWs) bands (ev): -49.9472 -49.9472 -49.9470 -49.9469 -2.6874 -2.6874 -0.7817 -0.7817 0.7123 0.7123 1.5891 1.5891 2.0760 2.0760 k = 0.3529 0.2038-0.0000 ( 16053 PWs) bands (ev): -49.9471 -49.9471 -49.9470 -49.9470 -2.6285 -2.6285 -0.8896 -0.8896 0.6866 0.6866 1.6402 1.6402 2.0529 2.0529 k = 0.3676 0.2123-0.0000 ( 16045 PWs) bands (ev): -49.9471 -49.9471 -49.9470 -49.9470 -2.5674 -2.5674 -0.9951 -0.9951 0.6631 0.6631 1.6920 1.6920 2.0319 2.0319 k = 0.3824 0.2208-0.0000 ( 16045 PWs) bands (ev): -49.9471 -49.9471 -49.9470 -49.9470 -2.5041 -2.5041 -1.0983 -1.0983 0.6421 0.6421 1.7440 1.7440 2.0132 2.0132 k = 0.3971 0.2292-0.0000 ( 16031 PWs) bands (ev): -49.9471 -49.9471 -49.9470 -49.9470 -2.4389 -2.4389 -1.1989 -1.1989 0.6235 0.6235 1.7957 1.7957 1.9966 1.9966 k = 0.4118 0.2377-0.0000 ( 16011 PWs) bands (ev): -49.9471 -49.9471 -49.9470 -49.9470 -2.3719 -2.3719 -1.2965 -1.2965 0.6073 0.6073 1.8461 1.8461 1.9822 1.9822 k = 0.4265 0.2462-0.0000 ( 16013 PWs) bands (ev): -49.9471 -49.9471 -49.9470 -49.9470 -2.3037 -2.3037 -1.3908 -1.3908 0.5936 0.5936 1.8942 1.8942 1.9701 1.9701 k = 0.4412 0.2547-0.0000 ( 16017 PWs) bands (ev): -49.9471 -49.9471 -49.9470 -49.9470 -2.2349 -2.2349 -1.4810 -1.4810 0.5824 0.5824 1.9384 1.9384 1.9601 1.9601 k = 0.4559 0.2632-0.0000 ( 16013 PWs) bands (ev): -49.9471 -49.9471 -49.9470 -49.9470 -2.1671 -2.1671 -1.5654 -1.5654 0.5736 0.5736 1.9523 1.9523 1.9767 1.9767 k = 0.4706 0.2717-0.0000 ( 15999 PWs) bands (ev): -49.9471 -49.9471 -49.9470 -49.9470 -2.1038 -2.1038 -1.6406 -1.6406 0.5674 0.5674 1.9468 1.9468 2.0068 2.0068 k = 0.4853 0.2802-0.0000 ( 15997 PWs) bands (ev): -49.9471 -49.9471 -49.9470 -49.9470 -2.0532 -2.0532 -1.6983 -1.6983 0.5636 0.5636 1.9435 1.9435 2.0262 2.0262 k = 0.5000 0.2887-0.0000 ( 15988 PWs) bands (ev): -49.9471 -49.9471 -49.9470 -49.9470 -2.0322 -2.0322 -1.7216 -1.7216 0.5623 0.5623 1.9424 1.9424 2.0330 2.0330 k = 0.5000 0.2887-0.0000 ( 15988 PWs) bands (ev): -49.9471 -49.9471 -49.9470 -49.9470 -2.0322 -2.0322 -1.7216 -1.7216 0.5623 0.5623 1.9424 1.9424 2.0330 2.0330 k = 0.4917 0.3031-0.0000 ( 15994 PWs) bands (ev): -49.9471 -49.9471 -49.9470 -49.9470 -2.0310 -2.0310 -1.7205 -1.7205 0.5479 0.5479 1.9590 1.9590 2.0342 2.0342 k = 0.4833 0.3175-0.0000 ( 16002 PWs) bands (ev): -49.9471 -49.9471 -49.9470 -49.9470 -2.0274 -2.0274 -1.7172 -1.7172 0.5066 0.5066 2.0068 2.0068 2.0380 2.0380 k = 0.4750 0.3320-0.0000 ( 16014 PWs) bands (ev): -49.9471 -49.9471 -49.9470 -49.9470 -2.0215 -2.0215 -1.7116 -1.7116 0.4432 0.4432 2.0443 2.0443 2.0810 2.0810 k = 0.4667 0.3464-0.0000 ( 16014 PWs) bands (ev): -49.9471 -49.9471 -49.9470 -49.9470 -2.0131 -2.0131 -1.7038 -1.7038 0.3634 0.3634 2.0531 2.0531 2.1758 2.1758 k = 0.4583 0.3608-0.0000 ( 16006 PWs) bands (ev): -49.9471 -49.9471 -49.9470 -49.9470 -2.0024 -2.0024 -1.6939 -1.6939 0.2723 0.2723 2.0643 2.0643 2.2860 2.2860 k = 0.4500 0.3753-0.0000 ( 15998 PWs) bands (ev): -49.9471 -49.9471 -49.9470 -49.9470 -1.9893 -1.9893 -1.6819 -1.6819 0.1736 0.1736 2.0781 2.0781 2.4076 2.4076 k = 0.4417 0.3897-0.0000 ( 16008 PWs) bands (ev): -49.9471 -49.9471 -49.9470 -49.9470 -1.9739 -1.9739 -1.6678 -1.6678 0.0703 0.0703 2.0944 2.0944 2.5373 2.5373 k = 0.4333 0.4041-0.0000 ( 16008 PWs) bands (ev): -49.9471 -49.9471 -49.9470 -49.9470 -1.9560 -1.9560 -1.6519 -1.6519 -0.0355 -0.0355 2.1132 2.1132 2.6728 2.6728 k = 0.4250 0.4186-0.0000 ( 16030 PWs) bands (ev): -49.9471 -49.9471 -49.9470 -49.9470 -1.9358 -1.9358 -1.6341 -1.6341 -0.1424 -0.1424 2.1345 2.1345 2.8117 2.8117 k = 0.4167 0.4330-0.0000 ( 16022 PWs) bands (ev): -49.9471 -49.9471 -49.9470 -49.9470 -1.9132 -1.9132 -1.6148 -1.6148 -0.2491 -0.2491 2.1582 2.1582 2.8485 2.8485 k = 0.4083 0.4474-0.0000 ( 16024 PWs) bands (ev): -49.9471 -49.9471 -49.9470 -49.9470 -1.8882 -1.8882 -1.5942 -1.5942 -0.3547 -0.3547 2.1844 2.1844 2.8321 2.8321 k = 0.4000 0.4619-0.0000 ( 16026 PWs) bands (ev): -49.9471 -49.9471 -49.9470 -49.9470 -1.8608 -1.8608 -1.5727 -1.5727 -0.4581 -0.4581 2.2131 2.2131 2.8126 2.8126 k = 0.3917 0.4763-0.0000 ( 16022 PWs) bands (ev): -49.9471 -49.9471 -49.9470 -49.9470 -1.8311 -1.8311 -1.5509 -1.5509 -0.5585 -0.5585 2.2442 2.2442 2.7898 2.7898 k = 0.3833 0.4907-0.0000 ( 16014 PWs) bands (ev): -49.9471 -49.9471 -49.9470 -49.9470 -1.7990 -1.7990 -1.5298 -1.5298 -0.6545 -0.6545 2.2778 2.2778 2.7635 2.7635 k = 0.3750 0.5052-0.0000 ( 16010 PWs) bands (ev): -49.9471 -49.9471 -49.9470 -49.9470 -1.7646 -1.7646 -1.5109 -1.5109 -0.7444 -0.7444 2.3138 2.3138 2.7335 2.7335 k = 0.3667 0.5196-0.0000 ( 16006 PWs) bands (ev): -49.9471 -49.9471 -49.9470 -49.9470 -1.7278 -1.7278 -1.4965 -1.4965 -0.8258 -0.8258 2.3522 2.3522 2.6998 2.6998 k = 0.3583 0.5340-0.0000 ( 16007 PWs) bands (ev): -49.9471 -49.9471 -49.9470 -49.9470 -1.6886 -1.6886 -1.4899 -1.4899 -0.8951 -0.8951 2.3929 2.3929 2.6624 2.6624 k = 0.3500 0.5485-0.0000 ( 15991 PWs) bands (ev): -49.9470 -49.9470 -49.9470 -49.9470 -1.6471 -1.6471 -1.4956 -1.4956 -0.9479 -0.9479 2.4361 2.4361 2.6214 2.6214 k = 0.3417 0.5629-0.0000 ( 15985 PWs) bands (ev): -49.9470 -49.9470 -49.9470 -49.9470 -1.6032 -1.6032 -1.5176 -1.5176 -0.9800 -0.9800 2.4816 2.4816 2.5770 2.5770 k = 0.3333 0.5774-0.0000 ( 15993 PWs) bands (ev): -49.9470 -49.9470 -49.9470 -49.9470 -1.5569 -1.5569 -1.5569 -1.5569 -0.9903 -0.9903 2.5295 2.5295 2.5295 2.5295 k = 0.3333 0.5774-0.0000 ( 15993 PWs) bands (ev): -49.9470 -49.9470 -49.9470 -49.9470 -1.5569 -1.5569 -1.5569 -1.5569 -0.9903 -0.9903 2.5295 2.5295 2.5295 2.5295 k = 0.3248 0.5625-0.0000 ( 15993 PWs) bands (ev): -49.9470 -49.9470 -49.9470 -49.9470 -1.6126 -1.6126 -1.5071 -1.5071 -0.9809 -0.9809 2.4778 2.4778 2.5810 2.5810 k = 0.3162 0.5477-0.0000 ( 16003 PWs) bands (ev): -49.9471 -49.9471 -49.9470 -49.9470 -1.6790 -1.6790 -1.4548 -1.4548 -0.9560 -0.9560 2.4235 2.4235 2.6348 2.6348 k = 0.3077 0.5329-0.0000 ( 16011 PWs) bands (ev): -49.9471 -49.9471 -49.9470 -49.9470 -1.7518 -1.7518 -1.4000 -1.4000 -0.9199 -0.9199 2.3671 2.3671 2.6911 2.6911 k = 0.2991 0.5181-0.0000 ( 16027 PWs) bands (ev): -49.9471 -49.9471 -49.9470 -49.9470 -1.8281 -1.8281 -1.3428 -1.3428 -0.8755 -0.8755 2.3090 2.3090 2.7497 2.7497 k = 0.2906 0.5033-0.0000 ( 16017 PWs) bands (ev): -49.9471 -49.9471 -49.9470 -49.9470 -1.9058 -1.9058 -1.2832 -1.2832 -0.8249 -0.8249 2.2495 2.2495 2.8105 2.8105 k = 0.2821 0.4885-0.0000 ( 16023 PWs) bands (ev): -49.9471 -49.9471 -49.9470 -49.9470 -1.9837 -1.9837 -1.2211 -1.2211 -0.7693 -0.7693 2.1891 2.1891 2.8737 2.8737 k = 0.2735 0.4737-0.0000 ( 16011 PWs) bands (ev): -49.9471 -49.9471 -49.9470 -49.9470 -2.0611 -2.0611 -1.1566 -1.1566 -0.7095 -0.7095 2.1281 2.1281 2.9390 2.9390 k = 0.2650 0.4589-0.0000 ( 16007 PWs) bands (ev): -49.9471 -49.9471 -49.9470 -49.9470 -2.1373 -2.1373 -1.0897 -1.0897 -0.6461 -0.6461 2.0670 2.0670 3.0065 3.0065 k = 0.2564 0.4441-0.0000 ( 16007 PWs) bands (ev): -49.9471 -49.9471 -49.9470 -49.9470 -2.2120 -2.2120 -1.0204 -1.0204 -0.5794 -0.5794 2.0060 2.0060 3.0760 3.0760 k = 0.2479 0.4293-0.0000 ( 16015 PWs) bands (ev): -49.9471 -49.9471 -49.9470 -49.9470 -2.2849 -2.2849 -0.9488 -0.9488 -0.5098 -0.5098 1.9453 1.9453 3.1476 3.1476 k = 0.2393 0.4145-0.0000 ( 16007 PWs) bands (ev): -49.9471 -49.9471 -49.9470 -49.9470 -2.3559 -2.3559 -0.8748 -0.8748 -0.4374 -0.4374 1.8853 1.8853 3.2212 3.2603 k = 0.2308 0.3997-0.0000 ( 16033 PWs) bands (ev): -49.9471 -49.9471 -49.9470 -49.9470 -2.4249 -2.4249 -0.7984 -0.7984 -0.3625 -0.3625 1.8262 1.8262 3.2107 3.2107 k = 0.2222 0.3849-0.0000 ( 16025 PWs) bands (ev): -49.9471 -49.9471 -49.9470 -49.9470 -2.4916 -2.4916 -0.7198 -0.7198 -0.2853 -0.2853 1.7682 1.7682 3.1622 3.1622 k = 0.2137 0.3701-0.0000 ( 16021 PWs) bands (ev): -49.9471 -49.9471 -49.9470 -49.9470 -2.5561 -2.5561 -0.6388 -0.6388 -0.2058 -0.2058 1.7114 1.7114 3.1151 3.1151 k = 0.2051 0.3553-0.0000 ( 15997 PWs) bands (ev): -49.9471 -49.9471 -49.9470 -49.9470 -2.6183 -2.6183 -0.5556 -0.5556 -0.1242 -0.1242 1.6561 1.6561 3.0692 3.0692 k = 0.1966 0.3405-0.0000 ( 16001 PWs) bands (ev): -49.9471 -49.9471 -49.9469 -49.9469 -2.6782 -2.6782 -0.4702 -0.4702 -0.0408 -0.0408 1.6023 1.6023 3.0248 3.0248 k = 0.1880 0.3257-0.0000 ( 16009 PWs) bands (ev): -49.9471 -49.9471 -49.9469 -49.9469 -2.7356 -2.7356 -0.3826 -0.3826 0.0444 0.0444 1.5502 1.5502 2.9819 2.9819 k = 0.1795 0.3109-0.0000 ( 16015 PWs) bands (ev): -49.9472 -49.9472 -49.9469 -49.9469 -2.7906 -2.7906 -0.2929 -0.2929 0.1312 0.1312 1.4998 1.4998 2.9404 2.9404 k = 0.1709 0.2961-0.0000 ( 16019 PWs) bands (ev): -49.9472 -49.9472 -49.9469 -49.9469 -2.8431 -2.8431 -0.2011 -0.2011 0.2194 0.2194 1.4514 1.4514 2.9005 2.9005 k = 0.1624 0.2813-0.0000 ( 16027 PWs) bands (ev): -49.9472 -49.9472 -49.9469 -49.9469 -2.8932 -2.8932 -0.1073 -0.1073 0.3087 0.3087 1.4049 1.4049 2.8621 2.8621 k = 0.1538 0.2665-0.0000 ( 16023 PWs) bands (ev): -49.9472 -49.9472 -49.9469 -49.9469 -2.9407 -2.9407 -0.0116 -0.0116 0.3990 0.3990 1.3605 1.3605 2.8254 2.8254 k = 0.1453 0.2517-0.0000 ( 16039 PWs) bands (ev): -49.9472 -49.9472 -49.9469 -49.9469 -2.9858 -2.9858 0.0860 0.0860 0.4899 0.4899 1.3182 1.3182 2.7904 2.7904 k = 0.1368 0.2369-0.0000 ( 16015 PWs) bands (ev): -49.9472 -49.9472 -49.9469 -49.9469 -3.0283 -3.0283 0.1853 0.1853 0.5811 0.5811 1.2780 1.2780 2.7571 2.7571 k = 0.1282 0.2221-0.0000 ( 16017 PWs) bands (ev): -49.9472 -49.9472 -49.9469 -49.9469 -3.0683 -3.0683 0.2861 0.2861 0.6722 0.6722 1.2401 1.2401 2.7256 2.7256 k = 0.1197 0.2073-0.0000 ( 16017 PWs) bands (ev): -49.9472 -49.9472 -49.9469 -49.9469 -3.1057 -3.1057 0.3884 0.3884 0.7627 0.7627 1.2044 1.2044 2.6958 2.6958 k = 0.1111 0.1925-0.0000 ( 16021 PWs) bands (ev): -49.9472 -49.9472 -49.9469 -49.9469 -3.1406 -3.1406 0.4918 0.4918 0.8522 0.8522 1.1711 1.1711 2.6680 2.6680 k = 0.1026 0.1776-0.0000 ( 16013 PWs) bands (ev): -49.9472 -49.9472 -49.9469 -49.9469 -3.1729 -3.1729 0.5962 0.5962 0.9401 0.9401 1.1401 1.1401 2.6420 2.6420 k = 0.0940 0.1628-0.0000 ( 16001 PWs) bands (ev): -49.9472 -49.9472 -49.9469 -49.9469 -3.2027 -3.2027 0.7011 0.7011 1.0256 1.0256 1.1115 1.1115 2.6179 2.6179 k = 0.0855 0.1480-0.0000 ( 15991 PWs) bands (ev): -49.9472 -49.9472 -49.9469 -49.9469 -3.2298 -3.2298 0.8061 0.8061 1.0853 1.0853 1.1079 1.1079 2.5958 2.5958 k = 0.0769 0.1332-0.0000 ( 15995 PWs) bands (ev): -49.9472 -49.9472 -49.9469 -49.9469 -3.2544 -3.2544 0.9107 0.9107 1.0615 1.0615 1.1863 1.1863 2.5757 2.5757 k = 0.0684 0.1184-0.0000 ( 15999 PWs) bands (ev): -49.9472 -49.9472 -49.9469 -49.9469 -3.2765 -3.2765 1.0140 1.0140 1.0401 1.0401 1.2596 1.2596 2.5576 2.5576 k = 0.0598 0.1036-0.0000 ( 15985 PWs) bands (ev): -49.9472 -49.9472 -49.9469 -49.9469 -3.2959 -3.2959 1.0213 1.0213 1.1150 1.1150 1.3270 1.3270 2.5415 2.5415 k = 0.0513 0.0888-0.0000 ( 15977 PWs) bands (ev): -49.9472 -49.9472 -49.9469 -49.9469 -3.3127 -3.3127 1.0049 1.0049 1.2124 1.2124 1.3875 1.3875 2.5274 2.5274 k = 0.0427 0.0740-0.0000 ( 15967 PWs) bands (ev): -49.9472 -49.9472 -49.9469 -49.9469 -3.3270 -3.3270 0.9910 0.9910 1.3041 1.3041 1.4402 1.4402 2.5155 2.5155 k = 0.0342 0.0592-0.0000 ( 15965 PWs) bands (ev): -49.9472 -49.9472 -49.9469 -49.9469 -3.3387 -3.3387 0.9796 0.9796 1.3876 1.3876 1.4842 1.4842 2.5056 2.5056 k = 0.0256 0.0444-0.0000 ( 15949 PWs) bands (ev): -49.9472 -49.9472 -49.9469 -49.9469 -3.3477 -3.3477 0.9708 0.9708 1.4595 1.4595 1.5190 1.5190 2.4978 2.4978 k = 0.0171 0.0296-0.0000 ( 15949 PWs) bands (ev): -49.9472 -49.9472 -49.9469 -49.9469 -3.3542 -3.3542 0.9645 0.9645 1.5157 1.5157 1.5441 1.5441 2.4921 2.4921 k = 0.0085 0.0148-0.0000 ( 15953 PWs) bands (ev): -49.9472 -49.9472 -49.9469 -49.9469 -3.3581 -3.3581 0.9607 0.9607 1.5518 1.5518 1.5593 1.5593 2.4887 2.4887 k = 0.0000 0.0000 0.0000 ( 15931 PWs) bands (ev): -49.9472 -49.9472 -49.9469 -49.9469 -3.3594 -3.3594 0.9594 0.9594 1.5643 1.5643 1.5644 1.5644 2.4875 2.4875 k = 0.0000 0.0000 0.0000 ( 15931 PWs) bands (ev): -49.9472 -49.9472 -49.9469 -49.9469 -3.3594 -3.3594 0.9594 0.9594 1.5643 1.5643 1.5644 1.5644 2.4875 2.4875 k = 0.0000 0.0000 0.0171 ( 15949 PWs) bands (ev): -49.9472 -49.9472 -49.9469 -49.9469 -3.3581 -3.3581 0.9440 0.9440 1.5656 1.5656 1.5657 1.5657 2.5045 2.5045 k = 0.0000 0.0000 0.0342 ( 15961 PWs) bands (ev): -49.9472 -49.9472 -49.9469 -49.9469 -3.3542 -3.3542 0.8996 0.8996 1.5694 1.5694 1.5696 1.5696 2.5531 2.5531 k = 0.0000 0.0000 0.0513 ( 15979 PWs) bands (ev): -49.9472 -49.9472 -49.9469 -49.9469 -3.3477 -3.3477 0.8314 0.8314 1.5759 1.5759 1.5760 1.5760 2.6278 2.6278 k = 0.0000 0.0000 0.0684 ( 15961 PWs) bands (ev): -49.9472 -49.9472 -49.9469 -49.9469 -3.3386 -3.3386 0.7450 0.7450 1.5849 1.5849 1.5850 1.5850 2.7216 2.7216 k = 0.0000 0.0000 0.0855 ( 15949 PWs) bands (ev): -49.9472 -49.9472 -49.9469 -49.9469 -3.3269 -3.3269 0.6457 0.6457 1.5965 1.5965 1.5966 1.5966 2.8266 2.8266 k = 0.0000 0.0000 0.1026 ( 15961 PWs) bands (ev): -49.9472 -49.9472 -49.9469 -49.9469 -3.3126 -3.3126 0.5376 0.5376 1.6106 1.6106 1.6107 1.6107 2.8582 2.8583 k = 0.0000 0.0000 0.1197 ( 15961 PWs) bands (ev): -49.9472 -49.9472 -49.9469 -49.9469 -3.2957 -3.2957 0.4238 0.4238 1.6273 1.6273 1.6274 1.6274 2.8692 2.8692 k = 0.0000 0.0000 0.1368 ( 15985 PWs) bands (ev): -49.9472 -49.9472 -49.9469 -49.9469 -3.2762 -3.2762 0.3063 0.3063 1.6465 1.6465 1.6466 1.6466 2.8815 2.8816 k = 0.0000 0.0000 0.1539 ( 15991 PWs) bands (ev): -49.9472 -49.9472 -49.9469 -49.9469 -3.2542 -3.2542 0.1867 0.1867 1.6682 1.6682 1.6683 1.6683 2.8950 2.8951 k = 0.0000 0.0000 0.1710 ( 16003 PWs) bands (ev): -49.9472 -49.9472 -49.9469 -49.9469 -3.2295 -3.2295 0.0662 0.0662 1.6924 1.6924 1.6925 1.6925 2.9094 2.9095 k = 0.0000 0.0000 0.1881 ( 15997 PWs) bands (ev): -49.9472 -49.9472 -49.9469 -49.9469 -3.2022 -3.2022 -0.0546 -0.0546 1.7191 1.7191 1.7192 1.7192 2.9247 2.9247 k = 0.0000 0.0000 0.2052 ( 16021 PWs) bands (ev): -49.9472 -49.9472 -49.9469 -49.9469 -3.1723 -3.1723 -0.1749 -0.1749 1.7482 1.7482 1.7483 1.7483 2.9403 2.9404 k = 0.0000 0.0000 0.2222 ( 16021 PWs) bands (ev): -49.9472 -49.9472 -49.9469 -49.9469 -3.1398 -3.1398 -0.2944 -0.2944 1.7797 1.7797 1.7798 1.7798 2.9560 2.9561 k = 0.0000 0.0000 0.2393 ( 16046 PWs) bands (ev): -49.9472 -49.9472 -49.9469 -49.9469 -3.1048 -3.1048 -0.4128 -0.4128 1.8136 1.8136 1.8137 1.8137 2.9713 2.9714 k = 0.0000 0.0000 0.2564 ( 16022 PWs) bands (ev): -49.9472 -49.9472 -49.9469 -49.9469 -3.0671 -3.0671 -0.5297 -0.5297 1.8498 1.8498 1.8500 1.8500 2.9858 2.9859 k = 0.0000 0.0000 0.2735 ( 16040 PWs) bands (ev): -49.9472 -49.9472 -49.9469 -49.9469 -3.0269 -3.0269 -0.6449 -0.6449 1.8883 1.8883 1.8885 1.8885 2.9989 2.9990 k = 0.0000 0.0000 0.2906 ( 16028 PWs) bands (ev): -49.9472 -49.9472 -49.9469 -49.9469 -2.9840 -2.9840 -0.7584 -0.7584 1.9290 1.9290 1.9292 1.9292 3.0099 3.0099 k = 0.0000 0.0000 0.3077 ( 16016 PWs) bands (ev): -49.9471 -49.9471 -49.9469 -49.9469 -2.9386 -2.9386 -0.8699 -0.8699 1.9719 1.9719 1.9720 1.9720 3.0180 3.0181 k = 0.0000 0.0000 0.3248 ( 16016 PWs) bands (ev): -49.9471 -49.9471 -49.9469 -49.9469 -2.8906 -2.8906 -0.9794 -0.9794 2.0168 2.0168 2.0170 2.0170 3.0226 3.0227 k = 0.0000 0.0000 0.3419 ( 16028 PWs) bands (ev): -49.9471 -49.9471 -49.9470 -49.9470 -2.8400 -2.8400 -1.0868 -1.0868 2.0638 2.0638 2.0639 2.0639 3.0228 3.0229 k = 0.0000 0.0000 0.3590 ( 16028 PWs) bands (ev): -49.9471 -49.9471 -49.9470 -49.9470 -2.7869 -2.7869 -1.1920 -1.1920 2.1126 2.1126 2.1127 2.1127 3.0178 3.0179 k = 0.0000 0.0000 0.3761 ( 16034 PWs) bands (ev): -49.9471 -49.9471 -49.9470 -49.9470 -2.7311 -2.7311 -1.2950 -1.2950 2.1632 2.1632 2.1633 2.1633 3.0072 3.0073 k = 0.0000 0.0000 0.3932 ( 16046 PWs) bands (ev): -49.9471 -49.9471 -49.9470 -49.9470 -2.6728 -2.6728 -1.3956 -1.3956 2.2154 2.2154 2.2155 2.2155 2.9904 2.9905 k = 0.0000 0.0000 0.4103 ( 16046 PWs) bands (ev): -49.9471 -49.9471 -49.9470 -49.9470 -2.6119 -2.6119 -1.4939 -1.4939 2.2690 2.2690 2.2691 2.2691 2.9673 2.9674 k = 0.0000 0.0000 0.4274 ( 16064 PWs) bands (ev): -49.9471 -49.9471 -49.9470 -49.9470 -2.5485 -2.5485 -1.5899 -1.5899 2.3239 2.3239 2.3240 2.3240 2.9380 2.9381 k = 0.0000 0.0000 0.4445 ( 16070 PWs) bands (ev): -49.9471 -49.9471 -49.9470 -49.9470 -2.4825 -2.4825 -1.6834 -1.6834 2.3798 2.3798 2.3799 2.3799 2.9028 2.9029 k = 0.0000 0.0000 0.4616 ( 16094 PWs) bands (ev): -49.9471 -49.9471 -49.9470 -49.9470 -2.4139 -2.4139 -1.7745 -1.7745 2.4364 2.4364 2.4365 2.4365 2.8624 2.8625 k = 0.0000 0.0000 0.4787 ( 16112 PWs) bands (ev): -49.9471 -49.9471 -49.9470 -49.9470 -2.3428 -2.3428 -1.8632 -1.8632 2.4934 2.4934 2.4936 2.4936 2.8173 2.8174 k = 0.0000 0.0000 0.4958 ( 16088 PWs) bands (ev): -49.9471 -49.9471 -49.9470 -49.9470 -2.2692 -2.2692 -1.9494 -1.9494 2.5504 2.5504 2.5506 2.5506 2.7686 2.7686 k = 0.0000 0.0000 0.5129 ( 16052 PWs) bands (ev): -49.9471 -49.9471 -49.9470 -49.9470 -2.1930 -2.1930 -2.0331 -2.0331 2.6070 2.6070 2.6072 2.6072 2.7168 2.7169 k = 0.0000 0.0000 0.5300 ( 16052 PWs) bands (ev): -49.9471 -49.9471 -49.9471 -49.9471 -2.1143 -2.1143 -2.1143 -2.1143 2.6627 2.6627 2.6627 2.6628 2.6628 2.6628 k = 0.0000 0.0000 0.5300 ( 16052 PWs) bands (ev): -49.9471 -49.9471 -49.9471 -49.9471 -2.1143 -2.1143 -2.1143 -2.1143 2.6627 2.6627 2.6627 2.6628 2.6628 2.6628 k = 0.0147 0.0085 0.5300 ( 16084 PWs) bands (ev): -49.9471 -49.9471 -49.9471 -49.9471 -2.1130 -2.1130 -2.1130 -2.1130 2.6533 2.6533 2.6533 2.6533 2.6599 2.6599 k = 0.0294 0.0170 0.5300 ( 16084 PWs) bands (ev): -49.9471 -49.9471 -49.9471 -49.9471 -2.1093 -2.1093 -2.1093 -2.1093 2.6256 2.6256 2.6256 2.6257 2.6516 2.6516 k = 0.0441 0.0255 0.5300 ( 16076 PWs) bands (ev): -49.9471 -49.9471 -49.9471 -49.9471 -2.1030 -2.1030 -2.1030 -2.1030 2.5810 2.5810 2.5810 2.5810 2.6379 2.6379 k = 0.0588 0.0340 0.5300 ( 16072 PWs) bands (ev): -49.9471 -49.9471 -49.9471 -49.9471 -2.0942 -2.0942 -2.0942 -2.0942 2.5214 2.5214 2.5214 2.5214 2.6194 2.6194 k = 0.0735 0.0425 0.5300 ( 16080 PWs) bands (ev): -49.9471 -49.9471 -49.9471 -49.9471 -2.0829 -2.0829 -2.0829 -2.0829 2.4490 2.4490 2.4490 2.4490 2.5965 2.5965 k = 0.0882 0.0509 0.5300 ( 16066 PWs) bands (ev): -49.9471 -49.9471 -49.9471 -49.9471 -2.0691 -2.0691 -2.0691 -2.0691 2.3660 2.3660 2.3660 2.3660 2.5699 2.5699 k = 0.1029 0.0594 0.5300 ( 16054 PWs) bands (ev): -49.9471 -49.9471 -49.9471 -49.9471 -2.0528 -2.0528 -2.0528 -2.0528 2.2745 2.2745 2.2745 2.2745 2.5401 2.5401 k = 0.1176 0.0679 0.5300 ( 16068 PWs) bands (ev): -49.9471 -49.9471 -49.9471 -49.9471 -2.0340 -2.0340 -2.0340 -2.0340 2.1761 2.1761 2.1761 2.1761 2.5078 2.5078 k = 0.1324 0.0764 0.5300 ( 16066 PWs) bands (ev): -49.9471 -49.9471 -49.9471 -49.9471 -2.0127 -2.0127 -2.0127 -2.0127 2.0724 2.0724 2.0724 2.0724 2.4736 2.4736 k = 0.1471 0.0849 0.5300 ( 16046 PWs) bands (ev): -49.9470 -49.9470 -49.9470 -49.9470 -1.9889 -1.9889 -1.9889 -1.9889 1.9647 1.9647 1.9647 1.9647 2.4380 2.4380 k = 0.1618 0.0934 0.5300 ( 16036 PWs) bands (ev): -49.9470 -49.9470 -49.9470 -49.9470 -1.9627 -1.9627 -1.9627 -1.9627 1.8540 1.8540 1.8540 1.8540 2.4015 2.4015 k = 0.1765 0.1019 0.5300 ( 16040 PWs) bands (ev): -49.9470 -49.9470 -49.9470 -49.9470 -1.9340 -1.9340 -1.9340 -1.9340 1.7411 1.7411 1.7411 1.7411 2.3646 2.3646 k = 0.1912 0.1104 0.5300 ( 16042 PWs) bands (ev): -49.9470 -49.9470 -49.9470 -49.9470 -1.9029 -1.9029 -1.9029 -1.9029 1.6268 1.6268 1.6268 1.6268 2.3276 2.3276 k = 0.2059 0.1189 0.5300 ( 16034 PWs) bands (ev): -49.9470 -49.9470 -49.9470 -49.9470 -1.8693 -1.8693 -1.8693 -1.8693 1.5118 1.5118 1.5118 1.5118 2.2908 2.2908 k = 0.2206 0.1274 0.5300 ( 16018 PWs) bands (ev): -49.9470 -49.9470 -49.9470 -49.9470 -1.8334 -1.8334 -1.8334 -1.8334 1.3965 1.3965 1.3965 1.3965 2.2546 2.2546 k = 0.2353 0.1358 0.5300 ( 16026 PWs) bands (ev): -49.9470 -49.9470 -49.9470 -49.9470 -1.7950 -1.7950 -1.7950 -1.7950 1.2813 1.2813 1.2813 1.2813 2.2193 2.2193 k = 0.2500 0.1443 0.5300 ( 16018 PWs) bands (ev): -49.9470 -49.9470 -49.9470 -49.9470 -1.7543 -1.7543 -1.7543 -1.7543 1.1668 1.1668 1.1668 1.1668 2.1849 2.1849 k = 0.2647 0.1528 0.5300 ( 16024 PWs) bands (ev): -49.9470 -49.9470 -49.9470 -49.9470 -1.7113 -1.7113 -1.7113 -1.7113 1.0530 1.0530 1.0530 1.0530 2.1519 2.1519 k = 0.2794 0.1613 0.5300 ( 16012 PWs) bands (ev): -49.9470 -49.9470 -49.9470 -49.9470 -1.6661 -1.6661 -1.6661 -1.6661 0.9405 0.9405 0.9405 0.9405 2.1202 2.1202 k = 0.2941 0.1698 0.5300 ( 16020 PWs) bands (ev): -49.9470 -49.9470 -49.9470 -49.9470 -1.6186 -1.6186 -1.6186 -1.6186 0.8294 0.8294 0.8294 0.8294 2.0900 2.0900 k = 0.3088 0.1783 0.5300 ( 16018 PWs) bands (ev): -49.9470 -49.9470 -49.9470 -49.9470 -1.5690 -1.5690 -1.5690 -1.5690 0.7199 0.7199 0.7199 0.7199 2.0615 2.0615 k = 0.3235 0.1868 0.5300 ( 16010 PWs) bands (ev): -49.9470 -49.9470 -49.9470 -49.9470 -1.5173 -1.5173 -1.5173 -1.5173 0.6124 0.6124 0.6124 0.6124 2.0348 2.0348 k = 0.3382 0.1953 0.5300 ( 16022 PWs) bands (ev): -49.9470 -49.9470 -49.9470 -49.9470 -1.4637 -1.4637 -1.4637 -1.4637 0.5071 0.5071 0.5071 0.5071 2.0100 2.0100 k = 0.3529 0.2038 0.5300 ( 16026 PWs) bands (ev): -49.9470 -49.9470 -49.9470 -49.9470 -1.4084 -1.4084 -1.4084 -1.4084 0.4041 0.4041 0.4041 0.4041 1.9871 1.9871 k = 0.3676 0.2123 0.5300 ( 16038 PWs) bands (ev): -49.9470 -49.9470 -49.9470 -49.9470 -1.3515 -1.3515 -1.3515 -1.3515 0.3040 0.3040 0.3040 0.3040 1.9662 1.9662 k = 0.3824 0.2208 0.5300 ( 16042 PWs) bands (ev): -49.9470 -49.9470 -49.9470 -49.9470 -1.2934 -1.2934 -1.2934 -1.2934 0.2070 0.2070 0.2070 0.2070 1.9473 1.9473 k = 0.3971 0.2292 0.5300 ( 16034 PWs) bands (ev): -49.9470 -49.9470 -49.9470 -49.9470 -1.2345 -1.2345 -1.2345 -1.2345 0.1137 0.1137 0.1137 0.1137 1.9306 1.9306 k = 0.4118 0.2377 0.5300 ( 16026 PWs) bands (ev): -49.9470 -49.9470 -49.9470 -49.9470 -1.1755 -1.1755 -1.1755 -1.1755 0.0247 0.0247 0.0247 0.0247 1.9160 1.9160 k = 0.4265 0.2462 0.5300 ( 16030 PWs) bands (ev): -49.9470 -49.9470 -49.9470 -49.9470 -1.1174 -1.1174 -1.1174 -1.1174 -0.0588 -0.0588 -0.0588 -0.0588 1.9037 1.9037 k = 0.4412 0.2547 0.5300 ( 16036 PWs) bands (ev): -49.9470 -49.9470 -49.9470 -49.9470 -1.0618 -1.0618 -1.0618 -1.0618 -0.1353 -0.1353 -0.1353 -0.1353 1.8935 1.8935 k = 0.4559 0.2632 0.5300 ( 16012 PWs) bands (ev): -49.9470 -49.9470 -49.9470 -49.9470 -1.0110 -1.0110 -1.0110 -1.0110 -0.2023 -0.2023 -0.2023 -0.2023 1.8856 1.8856 k = 0.4706 0.2717 0.5300 ( 16016 PWs) bands (ev): -49.9470 -49.9470 -49.9470 -49.9470 -0.9688 -0.9688 -0.9688 -0.9688 -0.2562 -0.2562 -0.2562 -0.2562 1.8799 1.8799 k = 0.4853 0.2802 0.5300 ( 16002 PWs) bands (ev): -49.9470 -49.9470 -49.9470 -49.9470 -0.9400 -0.9400 -0.9400 -0.9400 -0.2919 -0.2919 -0.2919 -0.2919 1.8765 1.8765 k = 0.5000 0.2887 0.5300 ( 16000 PWs) bands (ev): -49.9470 -49.9470 -49.9470 -49.9470 -0.9297 -0.9297 -0.9297 -0.9297 -0.3045 -0.3045 -0.3045 -0.3045 1.8753 1.8753 k = 0.5000 0.2887 0.5300 ( 16000 PWs) bands (ev): -49.9470 -49.9470 -49.9470 -49.9470 -0.9297 -0.9297 -0.9297 -0.9297 -0.3045 -0.3045 -0.3045 -0.3045 1.8753 1.8753 k = 0.4917 0.3031 0.5300 ( 16012 PWs) bands (ev): -49.9470 -49.9470 -49.9470 -49.9470 -0.9286 -0.9286 -0.9286 -0.9286 -0.3035 -0.3035 -0.3035 -0.3035 1.8598 1.8598 k = 0.4833 0.3175 0.5300 ( 16012 PWs) bands (ev): -49.9470 -49.9470 -49.9470 -49.9470 -0.9252 -0.9252 -0.9252 -0.9252 -0.3003 -0.3003 -0.3003 -0.3003 1.8159 1.8159 k = 0.4750 0.3320 0.5300 ( 16016 PWs) bands (ev): -49.9470 -49.9470 -49.9470 -49.9470 -0.9197 -0.9197 -0.9197 -0.9197 -0.2951 -0.2951 -0.2951 -0.2951 1.7497 1.7497 k = 0.4667 0.3464 0.5300 ( 16012 PWs) bands (ev): -49.9470 -49.9470 -49.9470 -49.9470 -0.9119 -0.9119 -0.9119 -0.9119 -0.2878 -0.2878 -0.2878 -0.2878 1.6676 1.6677 k = 0.4583 0.3608 0.5300 ( 16016 PWs) bands (ev): -49.9470 -49.9470 -49.9470 -49.9470 -0.9019 -0.9019 -0.9019 -0.9019 -0.2784 -0.2784 -0.2784 -0.2784 1.5754 1.5754 k = 0.4500 0.3753 0.5300 ( 16016 PWs) bands (ev): -49.9470 -49.9470 -49.9470 -49.9470 -0.8898 -0.8898 -0.8898 -0.8898 -0.2671 -0.2671 -0.2671 -0.2671 1.4767 1.4768 k = 0.4417 0.3897 0.5300 ( 16020 PWs) bands (ev): -49.9470 -49.9470 -49.9470 -49.9470 -0.8756 -0.8756 -0.8756 -0.8756 -0.2538 -0.2538 -0.2538 -0.2538 1.3746 1.3746 k = 0.4333 0.4041 0.5300 ( 16008 PWs) bands (ev): -49.9470 -49.9470 -49.9470 -49.9470 -0.8594 -0.8594 -0.8594 -0.8594 -0.2386 -0.2386 -0.2386 -0.2386 1.2708 1.2708 k = 0.4250 0.4186 0.5300 ( 16010 PWs) bands (ev): -49.9470 -49.9470 -49.9470 -49.9470 -0.8413 -0.8413 -0.8413 -0.8413 -0.2217 -0.2217 -0.2217 -0.2217 1.1668 1.1668 k = 0.4167 0.4330 0.5300 ( 15998 PWs) bands (ev): -49.9470 -49.9470 -49.9470 -49.9470 -0.8214 -0.8214 -0.8214 -0.8214 -0.2031 -0.2031 -0.2031 -0.2031 1.0637 1.0638 k = 0.4083 0.4474 0.5300 ( 15998 PWs) bands (ev): -49.9470 -49.9470 -49.9470 -49.9470 -0.7998 -0.7998 -0.7998 -0.7998 -0.1832 -0.1832 -0.1831 -0.1831 0.9626 0.9627 k = 0.4000 0.4619 0.5300 ( 15990 PWs) bands (ev): -49.9470 -49.9470 -49.9470 -49.9470 -0.7768 -0.7768 -0.7768 -0.7768 -0.1620 -0.1620 -0.1620 -0.1620 0.8644 0.8645 k = 0.3917 0.4763 0.5300 ( 15990 PWs) bands (ev): -49.9470 -49.9470 -49.9470 -49.9470 -0.7527 -0.7527 -0.7527 -0.7527 -0.1402 -0.1402 -0.1402 -0.1402 0.7702 0.7702 k = 0.3833 0.4907 0.5300 ( 15986 PWs) bands (ev): -49.9470 -49.9470 -49.9470 -49.9470 -0.7279 -0.7279 -0.7279 -0.7279 -0.1182 -0.1182 -0.1182 -0.1182 0.6810 0.6811 k = 0.3750 0.5052 0.5300 ( 15992 PWs) bands (ev): -49.9470 -49.9470 -49.9470 -49.9470 -0.7029 -0.7029 -0.7029 -0.7029 -0.0970 -0.0970 -0.0970 -0.0970 0.5988 0.5988 k = 0.3667 0.5196 0.5300 ( 15992 PWs) bands (ev): -49.9470 -49.9470 -49.9470 -49.9470 -0.6786 -0.6786 -0.6786 -0.6786 -0.0778 -0.0778 -0.0778 -0.0778 0.5255 0.5255 k = 0.3583 0.5340 0.5300 ( 16000 PWs) bands (ev): -49.9470 -49.9470 -49.9470 -49.9470 -0.6561 -0.6561 -0.6561 -0.6561 -0.0621 -0.0621 -0.0621 -0.0621 0.4641 0.4641 k = 0.3500 0.5485 0.5300 ( 16004 PWs) bands (ev): -49.9470 -49.9470 -49.9470 -49.9470 -0.6371 -0.6371 -0.6371 -0.6371 -0.0517 -0.0517 -0.0517 -0.0517 0.4180 0.4180 k = 0.3417 0.5629 0.5300 ( 15984 PWs) bands (ev): -49.9470 -49.9470 -49.9470 -49.9470 -0.6237 -0.6237 -0.6237 -0.6237 -0.0471 -0.0471 -0.0471 -0.0471 0.3900 0.3900 k = 0.3333 0.5774 0.5300 ( 15996 PWs) bands (ev): -49.9470 -49.9470 -49.9470 -49.9470 -0.6187 -0.6187 -0.6186 -0.6186 -0.0465 -0.0465 -0.0465 -0.0465 0.3810 0.3810 k = 0.3333 0.5774 0.5300 ( 15996 PWs) bands (ev): -49.9470 -49.9470 -49.9470 -49.9470 -0.6187 -0.6187 -0.6186 -0.6186 -0.0465 -0.0465 -0.0465 -0.0465 0.3810 0.3810 k = 0.3248 0.5625 0.5300 ( 15984 PWs) bands (ev): -49.9470 -49.9470 -49.9470 -49.9470 -0.6248 -0.6248 -0.6248 -0.6248 -0.0452 -0.0452 -0.0452 -0.0452 0.3894 0.3894 k = 0.3162 0.5477 0.5300 ( 15982 PWs) bands (ev): -49.9470 -49.9470 -49.9470 -49.9470 -0.6443 -0.6443 -0.6443 -0.6443 -0.0379 -0.0379 -0.0379 -0.0379 0.4121 0.4122 k = 0.3077 0.5329 0.5300 ( 15978 PWs) bands (ev): -49.9470 -49.9470 -49.9470 -49.9470 -0.6770 -0.6770 -0.6770 -0.6770 -0.0209 -0.0209 -0.0209 -0.0209 0.4456 0.4456 k = 0.2991 0.5181 0.5300 ( 15988 PWs) bands (ev): -49.9470 -49.9470 -49.9470 -49.9470 -0.7209 -0.7209 -0.7209 -0.7209 0.0065 0.0065 0.0065 0.0065 0.4870 0.4870 k = 0.2906 0.5033 0.5300 ( 16000 PWs) bands (ev): -49.9470 -49.9470 -49.9470 -49.9470 -0.7734 -0.7734 -0.7733 -0.7733 0.0434 0.0434 0.0434 0.0434 0.5345 0.5345 k = 0.2821 0.4885 0.5300 ( 15992 PWs) bands (ev): -49.9470 -49.9470 -49.9470 -49.9470 -0.8316 -0.8316 -0.8316 -0.8316 0.0883 0.0883 0.0884 0.0884 0.5868 0.5869 k = 0.2735 0.4737 0.5300 ( 15996 PWs) bands (ev): -49.9470 -49.9470 -49.9470 -49.9470 -0.8936 -0.8936 -0.8936 -0.8936 0.1399 0.1399 0.1399 0.1399 0.6433 0.6433 k = 0.2650 0.4589 0.5300 ( 16002 PWs) bands (ev): -49.9470 -49.9470 -49.9470 -49.9470 -0.9576 -0.9576 -0.9576 -0.9576 0.1969 0.1969 0.1969 0.1969 0.7034 0.7034 k = 0.2564 0.4441 0.5300 ( 16000 PWs) bands (ev): -49.9470 -49.9470 -49.9470 -49.9470 -1.0225 -1.0225 -1.0225 -1.0225 0.2586 0.2586 0.2586 0.2586 0.7666 0.7667 k = 0.2479 0.4293 0.5300 ( 16008 PWs) bands (ev): -49.9470 -49.9470 -49.9470 -49.9470 -1.0874 -1.0874 -1.0874 -1.0874 0.3243 0.3243 0.3243 0.3243 0.8328 0.8329 k = 0.2393 0.4145 0.5300 ( 16006 PWs) bands (ev): -49.9470 -49.9470 -49.9470 -49.9470 -1.1518 -1.1518 -1.1518 -1.1518 0.3936 0.3936 0.3936 0.3936 0.9017 0.9017 k = 0.2308 0.3997 0.5300 ( 16010 PWs) bands (ev): -49.9470 -49.9470 -49.9470 -49.9470 -1.2152 -1.2152 -1.2152 -1.2152 0.4661 0.4661 0.4662 0.4662 0.9730 0.9730 k = 0.2222 0.3849 0.5300 ( 16022 PWs) bands (ev): -49.9470 -49.9470 -49.9470 -49.9470 -1.2773 -1.2773 -1.2773 -1.2773 0.5416 0.5416 0.5417 0.5417 1.0467 1.0467 k = 0.2137 0.3701 0.5300 ( 16030 PWs) bands (ev): -49.9470 -49.9470 -49.9470 -49.9470 -1.3378 -1.3378 -1.3378 -1.3378 0.6199 0.6199 0.6199 0.6199 1.1226 1.1226 k = 0.2051 0.3553 0.5300 ( 16030 PWs) bands (ev): -49.9470 -49.9470 -49.9470 -49.9470 -1.3965 -1.3965 -1.3965 -1.3965 0.7007 0.7007 0.7007 0.7007 1.2004 1.2004 k = 0.1966 0.3405 0.5300 ( 16038 PWs) bands (ev): -49.9470 -49.9470 -49.9470 -49.9470 -1.4534 -1.4534 -1.4534 -1.4534 0.7839 0.7839 0.7840 0.7840 1.2801 1.2801 k = 0.1880 0.3257 0.5300 ( 16034 PWs) bands (ev): -49.9470 -49.9470 -49.9470 -49.9470 -1.5082 -1.5082 -1.5082 -1.5082 0.8694 0.8694 0.8694 0.8694 1.3614 1.3614 k = 0.1795 0.3109 0.5300 ( 16026 PWs) bands (ev): -49.9470 -49.9470 -49.9470 -49.9470 -1.5609 -1.5609 -1.5609 -1.5609 0.9570 0.9570 0.9570 0.9570 1.4441 1.4442 k = 0.1709 0.2961 0.5300 ( 16030 PWs) bands (ev): -49.9470 -49.9470 -49.9470 -49.9470 -1.6115 -1.6115 -1.6114 -1.6114 1.0466 1.0466 1.0466 1.0466 1.5281 1.5281 k = 0.1624 0.2813 0.5300 ( 16022 PWs) bands (ev): -49.9470 -49.9470 -49.9470 -49.9470 -1.6597 -1.6597 -1.6597 -1.6597 1.1380 1.1380 1.1380 1.1380 1.6129 1.6130 k = 0.1538 0.2665 0.5300 ( 16014 PWs) bands (ev): -49.9470 -49.9470 -49.9470 -49.9470 -1.7057 -1.7057 -1.7057 -1.7057 1.2311 1.2311 1.2311 1.2311 1.6984 1.6984 k = 0.1453 0.2517 0.5300 ( 16014 PWs) bands (ev): -49.9470 -49.9470 -49.9470 -49.9470 -1.7494 -1.7494 -1.7494 -1.7494 1.3257 1.3257 1.3257 1.3257 1.7840 1.7840 k = 0.1368 0.2369 0.5300 ( 16010 PWs) bands (ev): -49.9470 -49.9470 -49.9470 -49.9470 -1.7907 -1.7907 -1.7907 -1.7907 1.4216 1.4216 1.4216 1.4216 1.8693 1.8693 k = 0.1282 0.2221 0.5300 ( 16022 PWs) bands (ev): -49.9470 -49.9470 -49.9470 -49.9470 -1.8296 -1.8296 -1.8296 -1.8296 1.5186 1.5186 1.5187 1.5187 1.9537 1.9538 k = 0.1197 0.2073 0.5300 ( 16026 PWs) bands (ev): -49.9470 -49.9470 -49.9470 -49.9470 -1.8660 -1.8660 -1.8660 -1.8660 1.6165 1.6165 1.6166 1.6166 2.0368 2.0368 k = 0.1111 0.1925 0.5300 ( 16046 PWs) bands (ev): -49.9470 -49.9470 -49.9470 -49.9470 -1.9000 -1.9000 -1.9000 -1.9000 1.7150 1.7150 1.7150 1.7150 2.1176 2.1177 k = 0.1026 0.1776 0.5300 ( 16048 PWs) bands (ev): -49.9470 -49.9470 -49.9470 -49.9470 -1.9316 -1.9316 -1.9316 -1.9316 1.8136 1.8136 1.8137 1.8137 2.1955 2.1955 k = 0.0940 0.1628 0.5300 ( 16044 PWs) bands (ev): -49.9470 -49.9470 -49.9470 -49.9470 -1.9607 -1.9607 -1.9607 -1.9607 1.9120 1.9120 1.9120 1.9120 2.2694 2.2695 k = 0.0855 0.1480 0.5300 ( 16048 PWs) bands (ev): -49.9471 -49.9470 -49.9470 -49.9470 -1.9873 -1.9873 -1.9873 -1.9873 2.0095 2.0095 2.0096 2.0096 2.3386 2.3386 k = 0.0769 0.1332 0.5300 ( 16056 PWs) bands (ev): -49.9471 -49.9471 -49.9471 -49.9471 -2.0113 -2.0113 -2.0113 -2.0113 2.1056 2.1056 2.1056 2.1056 2.4021 2.4021 k = 0.0684 0.1184 0.5300 ( 16064 PWs) bands (ev): -49.9471 -49.9471 -49.9471 -49.9471 -2.0329 -2.0329 -2.0329 -2.0329 2.1992 2.1992 2.1992 2.1992 2.4591 2.4591 k = 0.0598 0.1036 0.5300 ( 16064 PWs) bands (ev): -49.9471 -49.9471 -49.9471 -49.9471 -2.0519 -2.0519 -2.0519 -2.0519 2.2893 2.2893 2.2893 2.2893 2.5091 2.5091 k = 0.0513 0.0888 0.5300 ( 16076 PWs) bands (ev): -49.9471 -49.9471 -49.9471 -49.9471 -2.0685 -2.0685 -2.0685 -2.0685 2.3745 2.3745 2.3745 2.3745 2.5518 2.5518 k = 0.0427 0.0740 0.5300 ( 16078 PWs) bands (ev): -49.9471 -49.9471 -49.9471 -49.9471 -2.0825 -2.0825 -2.0825 -2.0825 2.4530 2.4530 2.4530 2.4530 2.5870 2.5870 k = 0.0342 0.0592 0.5300 ( 16082 PWs) bands (ev): -49.9471 -49.9471 -49.9471 -49.9471 -2.0939 -2.0939 -2.0939 -2.0939 2.5226 2.5226 2.5227 2.5227 2.6151 2.6151 k = 0.0256 0.0444 0.5300 ( 16078 PWs) bands (ev): -49.9471 -49.9471 -49.9471 -49.9471 -2.1028 -2.1028 -2.1028 -2.1028 2.5810 2.5810 2.5810 2.5811 2.6364 2.6364 k = 0.0171 0.0296 0.5300 ( 16090 PWs) bands (ev): -49.9471 -49.9471 -49.9471 -49.9471 -2.1092 -2.1092 -2.1092 -2.1092 2.6254 2.6254 2.6254 2.6254 2.6512 2.6512 k = 0.0085 0.0148 0.5300 ( 16084 PWs) bands (ev): -49.9471 -49.9471 -49.9471 -49.9471 -2.1130 -2.1130 -2.1130 -2.1130 2.6532 2.6532 2.6535 2.6537 2.6599 2.6599 k = 0.0000 0.0000 0.5300 ( 16052 PWs) bands (ev): -49.9471 -49.9471 -49.9471 -49.9471 -2.1143 -2.1143 -2.1143 -2.1143 2.6627 2.6627 2.6627 2.6628 2.6628 2.6628 k = 0.5000 0.2887 0.5300 ( 16000 PWs) bands (ev): -49.9470 -49.9470 -49.9470 -49.9470 -0.9297 -0.9297 -0.9297 -0.9297 -0.3045 -0.3045 -0.3045 -0.3045 1.8753 1.8753 k = 0.5000 0.2887 0.5129 ( 16006 PWs) bands (ev): -49.9470 -49.9470 -49.9470 -49.9470 -0.9825 -0.9825 -0.8864 -0.8864 -0.3513 -0.3513 -0.2434 -0.2434 1.7935 1.7935 k = 0.5000 0.2887 0.4958 ( 16024 PWs) bands (ev): -49.9470 -49.9470 -49.9470 -49.9470 -1.0400 -1.0400 -0.8592 -0.8592 -0.3771 -0.3771 -0.1726 -0.1726 1.7140 1.7140 k = 0.5000 0.2887 0.4787 ( 16038 PWs) bands (ev): -49.9471 -49.9471 -49.9470 -49.9470 -1.0996 -1.0996 -0.8542 -0.8542 -0.3757 -0.3757 -0.0948 -0.0948 1.6371 1.6371 k = 0.5000 0.2887 0.4616 ( 16038 PWs) bands (ev): -49.9471 -49.9471 -49.9470 -49.9470 -1.1597 -1.1597 -0.8719 -0.8719 -0.3468 -0.3468 -0.0116 -0.0116 1.5627 1.5627 k = 0.5000 0.2887 0.4445 ( 16022 PWs) bands (ev): -49.9471 -49.9471 -49.9470 -49.9470 -1.2193 -1.2193 -0.9064 -0.9064 -0.2962 -0.2962 0.0760 0.0760 1.4908 1.4908 k = 0.5000 0.2887 0.4274 ( 16020 PWs) bands (ev): -49.9471 -49.9471 -49.9470 -49.9470 -1.2778 -1.2778 -0.9509 -0.9509 -0.2308 -0.2308 0.1673 0.1673 1.4215 1.4215 k = 0.5000 0.2887 0.4103 ( 16026 PWs) bands (ev): -49.9471 -49.9471 -49.9470 -49.9470 -1.3348 -1.3348 -1.0004 -1.0004 -0.1556 -0.1556 0.2620 0.2620 1.3548 1.3548 k = 0.5000 0.2887 0.3932 ( 16034 PWs) bands (ev): -49.9471 -49.9471 -49.9470 -49.9470 -1.3901 -1.3901 -1.0521 -1.0521 -0.0734 -0.0734 0.3599 0.3599 1.2906 1.2906 k = 0.5000 0.2887 0.3761 ( 16034 PWs) bands (ev): -49.9471 -49.9471 -49.9470 -49.9470 -1.4434 -1.4434 -1.1041 -1.1041 0.0139 0.0139 0.4606 0.4606 1.2292 1.2292 k = 0.5000 0.2887 0.3590 ( 16022 PWs) bands (ev): -49.9471 -49.9471 -49.9470 -49.9470 -1.4948 -1.4948 -1.1555 -1.1555 0.1052 0.1052 0.5641 0.5641 1.1703 1.1703 k = 0.5000 0.2887 0.3419 ( 16032 PWs) bands (ev): -49.9471 -49.9471 -49.9470 -49.9470 -1.5440 -1.5440 -1.2056 -1.2056 0.2000 0.2000 0.6701 0.6701 1.1141 1.1141 k = 0.5000 0.2887 0.3248 ( 16042 PWs) bands (ev): -49.9471 -49.9471 -49.9470 -49.9470 -1.5910 -1.5910 -1.2541 -1.2541 0.2976 0.2976 0.7787 0.7787 1.0606 1.0606 k = 0.5000 0.2887 0.3077 ( 16046 PWs) bands (ev): -49.9471 -49.9471 -49.9470 -49.9470 -1.6357 -1.6357 -1.3007 -1.3007 0.3979 0.3979 0.8897 0.8897 1.0098 1.0098 k = 0.5000 0.2887 0.2906 ( 16044 PWs) bands (ev): -49.9471 -49.9471 -49.9470 -49.9470 -1.6782 -1.6782 -1.3451 -1.3451 0.5004 0.5004 0.9616 0.9616 1.0030 1.0030 k = 0.5000 0.2887 0.2735 ( 16044 PWs) bands (ev): -49.9471 -49.9471 -49.9470 -49.9470 -1.7183 -1.7183 -1.3874 -1.3874 0.6049 0.6049 0.9162 0.9162 1.1185 1.1185 k = 0.5000 0.2887 0.2564 ( 16034 PWs) bands (ev): -49.9471 -49.9471 -49.9470 -49.9470 -1.7561 -1.7561 -1.4273 -1.4273 0.7111 0.7111 0.8735 0.8735 1.2360 1.2360 k = 0.5000 0.2887 0.2393 ( 16020 PWs) bands (ev): -49.9471 -49.9471 -49.9470 -49.9470 -1.7915 -1.7915 -1.4648 -1.4648 0.8188 0.8188 0.8335 0.8335 1.3556 1.3556 k = 0.5000 0.2887 0.2222 ( 16022 PWs) bands (ev): -49.9471 -49.9471 -49.9470 -49.9470 -1.8246 -1.8246 -1.4999 -1.4999 0.7962 0.7962 0.9277 0.9277 1.4769 1.4769 k = 0.5000 0.2887 0.2052 ( 16042 PWs) bands (ev): -49.9471 -49.9471 -49.9470 -49.9470 -1.8552 -1.8552 -1.5324 -1.5324 0.7617 0.7617 1.0374 1.0374 1.5999 1.5999 k = 0.5000 0.2887 0.1881 ( 16042 PWs) bands (ev): -49.9471 -49.9471 -49.9470 -49.9470 -1.8834 -1.8834 -1.5625 -1.5625 0.7299 0.7299 1.1475 1.1475 1.7244 1.7244 k = 0.5000 0.2887 0.1710 ( 16042 PWs) bands (ev): -49.9471 -49.9471 -49.9470 -49.9470 -1.9092 -1.9092 -1.5900 -1.5900 0.7008 0.7008 1.2574 1.2574 1.8501 1.8501 k = 0.5000 0.2887 0.1539 ( 16022 PWs) bands (ev): -49.9471 -49.9471 -49.9470 -49.9470 -1.9325 -1.9325 -1.6149 -1.6149 0.6746 0.6746 1.3665 1.3665 1.9768 1.9768 k = 0.5000 0.2887 0.1368 ( 16026 PWs) bands (ev): -49.9471 -49.9471 -49.9470 -49.9470 -1.9534 -1.9534 -1.6373 -1.6373 0.6510 0.6510 1.4737 1.4737 2.0190 2.0190 k = 0.5000 0.2887 0.1197 ( 16032 PWs) bands (ev): -49.9471 -49.9471 -49.9470 -49.9470 -1.9718 -1.9718 -1.6570 -1.6570 0.6303 0.6303 1.5780 1.5780 2.0018 2.0018 k = 0.5000 0.2887 0.1026 ( 16008 PWs) bands (ev): -49.9471 -49.9471 -49.9470 -49.9470 -1.9878 -1.9878 -1.6741 -1.6741 0.6122 0.6122 1.6778 1.6778 1.9871 1.9871 k = 0.5000 0.2887 0.0855 ( 16006 PWs) bands (ev): -49.9471 -49.9471 -49.9470 -49.9470 -2.0014 -2.0014 -1.6886 -1.6886 0.5970 0.5970 1.7708 1.7708 1.9748 1.9748 k = 0.5000 0.2887 0.0684 ( 15992 PWs) bands (ev): -49.9471 -49.9471 -49.9470 -49.9470 -2.0125 -2.0125 -1.7005 -1.7005 0.5845 0.5845 1.8540 1.8540 1.9654 1.9654 k = 0.5000 0.2887 0.0513 ( 16002 PWs) bands (ev): -49.9471 -49.9471 -49.9470 -49.9470 -2.0211 -2.0211 -1.7097 -1.7097 0.5748 0.5748 1.9211 1.9211 1.9619 1.9619 k = 0.5000 0.2887 0.0342 ( 15998 PWs) bands (ev): -49.9471 -49.9471 -49.9470 -49.9470 -2.0273 -2.0273 -1.7163 -1.7163 0.5679 0.5679 1.9438 1.9438 1.9888 1.9888 k = 0.5000 0.2887 0.0171 ( 15994 PWs) bands (ev): -49.9471 -49.9471 -49.9470 -49.9470 -2.0310 -2.0310 -1.7203 -1.7203 0.5637 0.5637 1.9431 1.9431 2.0213 2.0213 k = 0.5000 0.2887-0.0000 ( 15988 PWs) bands (ev): -49.9471 -49.9471 -49.9470 -49.9470 -2.0322 -2.0322 -1.7216 -1.7216 0.5623 0.5623 1.9424 1.9424 2.0330 2.0330 k = 0.3333 0.5774-0.0000 ( 15993 PWs) bands (ev): -49.9470 -49.9470 -49.9470 -49.9470 -1.5569 -1.5569 -1.5569 -1.5569 -0.9903 -0.9903 2.5295 2.5295 2.5295 2.5295 k = 0.3333 0.5774 0.0171 ( 15981 PWs) bands (ev): -49.9470 -49.9470 -49.9470 -49.9470 -1.5557 -1.5557 -1.5557 -1.5557 -0.9889 -0.9889 2.5167 2.5167 2.5167 2.5167 k = 0.3333 0.5774 0.0342 ( 15999 PWs) bands (ev): -49.9470 -49.9470 -49.9470 -49.9470 -1.5521 -1.5521 -1.5520 -1.5520 -0.9846 -0.9846 2.4799 2.4799 2.4799 2.4799 k = 0.3333 0.5774 0.0513 ( 16008 PWs) bands (ev): -49.9470 -49.9470 -49.9470 -49.9470 -1.5460 -1.5460 -1.5459 -1.5459 -0.9774 -0.9774 2.4225 2.4225 2.4225 2.4225 k = 0.3333 0.5774 0.0684 ( 16014 PWs) bands (ev): -49.9470 -49.9470 -49.9470 -49.9470 -1.5374 -1.5374 -1.5374 -1.5374 -0.9674 -0.9674 2.3489 2.3489 2.3489 2.3489 k = 0.3333 0.5774 0.0855 ( 16020 PWs) bands (ev): -49.9470 -49.9470 -49.9470 -49.9470 -1.5264 -1.5264 -1.5264 -1.5264 -0.9545 -0.9545 2.2631 2.2631 2.2631 2.2631 k = 0.3333 0.5774 0.1026 ( 16029 PWs) bands (ev): -49.9470 -49.9470 -49.9470 -49.9470 -1.5130 -1.5130 -1.5130 -1.5130 -0.9387 -0.9387 2.1687 2.1687 2.1687 2.1687 k = 0.3333 0.5774 0.1197 ( 16011 PWs) bands (ev): -49.9470 -49.9470 -49.9470 -49.9470 -1.4972 -1.4972 -1.4972 -1.4972 -0.9201 -0.9201 2.0682 2.0682 2.0682 2.0682 k = 0.3333 0.5774 0.1368 ( 15999 PWs) bands (ev): -49.9470 -49.9470 -49.9470 -49.9470 -1.4789 -1.4789 -1.4789 -1.4789 -0.8986 -0.8986 1.9636 1.9636 1.9636 1.9636 k = 0.3333 0.5774 0.1539 ( 15993 PWs) bands (ev): -49.9470 -49.9470 -49.9470 -49.9470 -1.4583 -1.4583 -1.4583 -1.4583 -0.8743 -0.8743 1.8564 1.8564 1.8564 1.8564 k = 0.3333 0.5774 0.1710 ( 15999 PWs) bands (ev): -49.9470 -49.9470 -49.9470 -49.9470 -1.4353 -1.4353 -1.4352 -1.4352 -0.8470 -0.8470 1.7476 1.7476 1.7476 1.7476 k = 0.3333 0.5774 0.1881 ( 16005 PWs) bands (ev): -49.9470 -49.9470 -49.9470 -49.9470 -1.4098 -1.4098 -1.4098 -1.4098 -0.8170 -0.8170 1.6381 1.6381 1.6381 1.6381 k = 0.3333 0.5774 0.2052 ( 16002 PWs) bands (ev): -49.9470 -49.9470 -49.9470 -49.9470 -1.3820 -1.3820 -1.3820 -1.3820 -0.7841 -0.7841 1.5285 1.5285 1.5285 1.5285 k = 0.3333 0.5774 0.2222 ( 16014 PWs) bands (ev): -49.9470 -49.9470 -49.9470 -49.9470 -1.3519 -1.3519 -1.3519 -1.3519 -0.7483 -0.7483 1.4194 1.4194 1.4194 1.4194 k = 0.3333 0.5774 0.2393 ( 16026 PWs) bands (ev): -49.9470 -49.9470 -49.9470 -49.9470 -1.3195 -1.3195 -1.3195 -1.3195 -0.7096 -0.7096 1.3110 1.3110 1.3111 1.3111 k = 0.3333 0.5774 0.2564 ( 16029 PWs) bands (ev): -49.9470 -49.9470 -49.9470 -49.9470 -1.2848 -1.2848 -1.2848 -1.2848 -0.6682 -0.6682 1.2039 1.2039 1.2039 1.2039 k = 0.3333 0.5774 0.2735 ( 16035 PWs) bands (ev): -49.9470 -49.9470 -49.9470 -49.9470 -1.2478 -1.2478 -1.2478 -1.2478 -0.6238 -0.6238 1.0981 1.0981 1.0981 1.0981 k = 0.3333 0.5774 0.2906 ( 16026 PWs) bands (ev): -49.9470 -49.9470 -49.9470 -49.9470 -1.2087 -1.2087 -1.2087 -1.2087 -0.5766 -0.5766 0.9941 0.9941 0.9941 0.9941 k = 0.3333 0.5774 0.3077 ( 16014 PWs) bands (ev): -49.9470 -49.9470 -49.9470 -49.9470 -1.1674 -1.1674 -1.1674 -1.1674 -0.5266 -0.5266 0.8919 0.8919 0.8919 0.8919 k = 0.3333 0.5774 0.3248 ( 15999 PWs) bands (ev): -49.9470 -49.9470 -49.9470 -49.9470 -1.1241 -1.1241 -1.1241 -1.1241 -0.4737 -0.4737 0.7918 0.7918 0.7918 0.7918 k = 0.3333 0.5774 0.3419 ( 15990 PWs) bands (ev): -49.9470 -49.9470 -49.9470 -49.9470 -1.0789 -1.0789 -1.0789 -1.0789 -0.4180 -0.4180 0.6941 0.6941 0.6941 0.6941 k = 0.3333 0.5774 0.3590 ( 16008 PWs) bands (ev): -49.9470 -49.9470 -49.9470 -49.9470 -1.0319 -1.0319 -1.0319 -1.0319 -0.3595 -0.3595 0.5989 0.5989 0.5989 0.5989 k = 0.3333 0.5774 0.3761 ( 15993 PWs) bands (ev): -49.9470 -49.9470 -49.9470 -49.9470 -0.9834 -0.9834 -0.9834 -0.9834 -0.2981 -0.2981 0.5066 0.5066 0.5066 0.5066 k = 0.3333 0.5774 0.3932 ( 15987 PWs) bands (ev): -49.9470 -49.9470 -49.9470 -49.9470 -0.9335 -0.9335 -0.9335 -0.9335 -0.2339 -0.2339 0.4174 0.4174 0.4174 0.4174 k = 0.3333 0.5774 0.4103 ( 15993 PWs) bands (ev): -49.9470 -49.9470 -49.9470 -49.9470 -0.8828 -0.8828 -0.8828 -0.8828 -0.1668 -0.1668 0.3319 0.3319 0.3319 0.3319 k = 0.3333 0.5774 0.4274 ( 15966 PWs) bands (ev): -49.9470 -49.9470 -49.9470 -49.9470 -0.8319 -0.8319 -0.8318 -0.8318 -0.0970 -0.0970 0.2507 0.2507 0.2507 0.2507 k = 0.3333 0.5774 0.4445 ( 15993 PWs) bands (ev): -49.9470 -49.9470 -49.9470 -49.9470 -0.7815 -0.7815 -0.7815 -0.7815 -0.0243 -0.0243 0.1748 0.1748 0.1748 0.1748 k = 0.3333 0.5774 0.4616 ( 15984 PWs) bands (ev): -49.9470 -49.9470 -49.9470 -49.9470 -0.7332 -0.7332 -0.7332 -0.7332 0.0512 0.0512 0.1055 0.1055 0.1055 0.1055 k = 0.3333 0.5774 0.4787 ( 16002 PWs) bands (ev): -49.9470 -49.9470 -49.9470 -49.9470 -0.6891 -0.6891 -0.6891 -0.6891 0.0450 0.0450 0.0450 0.0450 0.1294 0.1294 k = 0.3333 0.5774 0.4958 ( 15993 PWs) bands (ev): -49.9470 -49.9470 -49.9470 -49.9470 -0.6525 -0.6525 -0.6525 -0.6525 -0.0033 -0.0033 -0.0033 -0.0033 0.2105 0.2105 k = 0.3333 0.5774 0.5129 ( 15987 PWs) bands (ev): -49.9470 -49.9470 -49.9470 -49.9470 -0.6276 -0.6276 -0.6276 -0.6276 -0.0352 -0.0352 -0.0352 -0.0352 0.2943 0.2943 k = 0.3333 0.5774 0.5300 ( 15996 PWs) bands (ev): -49.9470 -49.9470 -49.9470 -49.9470 -0.6187 -0.6187 -0.6186 -0.6186 -0.0465 -0.0465 -0.0465 -0.0465 0.3809 0.3810 Writing output data file Li.save init_run : 0.12s CPU 0.23s WALL ( 1 calls) electrons : 60.32s CPU 61.25s WALL ( 1 calls) Called by init_run: wfcinit : 0.00s CPU 0.01s WALL ( 1 calls) potinit : 0.03s CPU 0.06s WALL ( 1 calls) Called by electrons: c_bands : 60.31s CPU 61.24s WALL ( 1 calls) v_of_rho : 0.00s CPU 0.01s WALL ( 1 calls) v_h : 0.00s CPU 0.00s WALL ( 1 calls) v_xc : 0.00s CPU 0.01s WALL ( 1 calls) newd : 0.00s CPU 0.01s WALL ( 1 calls) Called by c_bands: init_us_2 : 0.02s CPU 0.04s WALL ( 288 calls) cegterg : 53.15s CPU 53.59s WALL ( 345 calls) Called by sum_band: Called by *egterg: h_psi : 44.02s CPU 44.60s WALL ( 5350 calls) s_psi : 0.46s CPU 0.42s WALL ( 5350 calls) g_psi : 0.16s CPU 0.19s WALL ( 4717 calls) cdiaghg : 8.37s CPU 8.38s WALL ( 5005 calls) cegterg:over : 1.58s CPU 1.64s WALL ( 4717 calls) cegterg:upda : 2.44s CPU 2.38s WALL ( 4717 calls) cegterg:last : 1.01s CPU 1.02s WALL ( 968 calls) cdiaghg:chol : 0.64s CPU 0.62s WALL ( 5005 calls) cdiaghg:inve : 0.18s CPU 0.13s WALL ( 5005 calls) cdiaghg:para : 0.60s CPU 0.64s WALL ( 10010 calls) Called by h_psi: h_psi:vloc : 42.65s CPU 43.29s WALL ( 5350 calls) h_psi:vnl : 1.28s CPU 1.19s WALL ( 5350 calls) add_vuspsi : 0.56s CPU 0.47s WALL ( 5350 calls) General routines calbec : 0.69s CPU 0.71s WALL ( 5350 calls) fft : 0.00s CPU 0.01s WALL ( 14 calls) fftw : 40.16s CPU 40.75s WALL ( 173932 calls) davcio : 0.12s CPU 0.24s WALL ( 576 calls) Parallel routines fft_scatter : 12.02s CPU 12.49s WALL ( 173946 calls) PWSCF : 1m10.93s CPU 1m20.49s WALL This run was terminated on: 20:21: 0 5Jan2017 =------------------------------------------------------------------------------= JOB DONE. =------------------------------------------------------------------------------=