Program PWSCF v.5.3.0 (svn rev. 11974) starts on 1Feb2017 at 9:37:13 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 72 processors R & G space division: proc/nbgrp/npool/nimage = 72 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: ./Re2W.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: 6* 6 procs) Parallelization info -------------------- sticks: dense smooth PW G-vecs: dense smooth PW Min 37 22 6 2551 1176 174 Max 38 23 7 2560 1193 183 Sum 2689 1615 451 183895 85129 12661 bravais-lattice index = 14 lattice parameter (alat) = 10.2026 a.u. unit-cell volume = 1505.0826 (a.u.)^3 number of atoms/cell = 12 number of atomic types = 2 number of electrons = 176.00 number of Kohn-Sham states= 212 kinetic-energy cutoff = 56.0000 Ry charge density cutoff = 374.0000 Ry Exchange-correlation = PBE ( 1 4 3 4 0 0) Non magnetic calculation with spin-orbit celldm(1)= 10.202631 celldm(2)= 1.000000 celldm(3)= 1.636414 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 1.636414 ) 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 0.611092 ) PseudoPot. # 1 for W read from file: /users/gautes/Pseudo/W.rel-pbe-spn-rrkjus_psl.1.0.0.UPF MD5 check sum: 434a31466ac5fb6822520d5f43d3a35f Pseudo is Ultrasoft + core correction, Zval = 14.0 Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9656 Using radial grid of 1273 points, 10 beta functions with: l(1) = 0 l(2) = 0 l(3) = 1 l(4) = 1 l(5) = 1 l(6) = 1 l(7) = 2 l(8) = 2 l(9) = 2 l(10) = 2 Q(r) pseudized with 0 coefficients PseudoPot. # 2 for Re read from file: /users/gautes/Pseudo/Re.rel-pbe-spn-rrkjus_psl.1.0.0.UPF MD5 check sum: 151eeb7d95de718c8ba0a4937714e2a1 Pseudo is Ultrasoft + core correction, Zval = 15.0 Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9656 Using radial grid of 1275 points, 10 beta functions with: l(1) = 0 l(2) = 0 l(3) = 1 l(4) = 1 l(5) = 1 l(6) = 1 l(7) = 2 l(8) = 2 l(9) = 2 l(10) = 2 Q(r) pseudized with 0 coefficients atomic species valence mass pseudopotential W 14.00 183.84000 W( 1.00) Re 15.00 186.20700 Re( 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 ) ( 0.8182071 ) 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 ) ( 0.8182071 ) 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 ) ( 0.8182071 ) 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 ) ( 0.8182071 ) 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 ) ( 0.8182071 ) 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 ) ( 0.8182071 ) 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 ) ( 0.8182071 ) 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 ) ( 0.8182071 ) 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 ) ( 0.8182071 ) 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 ) ( 0.8182071 ) 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 ) ( 0.8182071 ) 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 ) ( 0.8182071 ) 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= 249 Fermi-Dirac smearing, width (Ry)= 0.0010 cart. coord. in units 2pi/alat k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0040161 k( 2) = ( 0.0147059 0.0084904 -0.0000000), wk = 0.0040161 k( 3) = ( 0.0294118 0.0169809 -0.0000000), wk = 0.0040161 k( 4) = ( 0.0441177 0.0254713 -0.0000000), wk = 0.0040161 k( 5) = ( 0.0588235 0.0339618 -0.0000000), wk = 0.0040161 k( 6) = ( 0.0735294 0.0424522 -0.0000000), wk = 0.0040161 k( 7) = ( 0.0882353 0.0509427 -0.0000000), wk = 0.0040161 k( 8) = ( 0.1029412 0.0594331 -0.0000000), wk = 0.0040161 k( 9) = ( 0.1176471 0.0679236 -0.0000000), wk = 0.0040161 k( 10) = ( 0.1323529 0.0764140 -0.0000000), wk = 0.0040161 k( 11) = ( 0.1470588 0.0849044 -0.0000000), wk = 0.0040161 k( 12) = ( 0.1617647 0.0933949 -0.0000000), wk = 0.0040161 k( 13) = ( 0.1764706 0.1018853 -0.0000000), wk = 0.0040161 k( 14) = ( 0.1911765 0.1103758 -0.0000000), wk = 0.0040161 k( 15) = ( 0.2058823 0.1188662 -0.0000000), wk = 0.0040161 k( 16) = ( 0.2205882 0.1273567 -0.0000000), wk = 0.0040161 k( 17) = ( 0.2352941 0.1358471 -0.0000000), wk = 0.0040161 k( 18) = ( 0.2500000 0.1443376 -0.0000000), wk = 0.0040161 k( 19) = ( 0.2647059 0.1528280 -0.0000000), wk = 0.0040161 k( 20) = ( 0.2794118 0.1613185 -0.0000000), wk = 0.0040161 k( 21) = ( 0.2941177 0.1698089 -0.0000000), wk = 0.0040161 k( 22) = ( 0.3088235 0.1782993 -0.0000000), wk = 0.0040161 k( 23) = ( 0.3235294 0.1867898 -0.0000000), wk = 0.0040161 k( 24) = ( 0.3382353 0.1952802 -0.0000000), wk = 0.0040161 k( 25) = ( 0.3529412 0.2037707 -0.0000000), wk = 0.0040161 k( 26) = ( 0.3676471 0.2122611 -0.0000000), wk = 0.0040161 k( 27) = ( 0.3823529 0.2207516 -0.0000000), wk = 0.0040161 k( 28) = ( 0.3970588 0.2292420 -0.0000000), wk = 0.0040161 k( 29) = ( 0.4117647 0.2377325 -0.0000000), wk = 0.0040161 k( 30) = ( 0.4264706 0.2462229 -0.0000000), wk = 0.0040161 k( 31) = ( 0.4411765 0.2547134 -0.0000000), wk = 0.0040161 k( 32) = ( 0.4558823 0.2632038 -0.0000000), wk = 0.0040161 k( 33) = ( 0.4705882 0.2716942 -0.0000000), wk = 0.0040161 k( 34) = ( 0.4852941 0.2801847 -0.0000000), wk = 0.0040161 k( 35) = ( 0.5000000 0.2886751 -0.0000000), wk = 0.0040161 k( 36) = ( 0.5000000 0.2886751 -0.0000000), wk = 0.0040161 k( 37) = ( 0.4916667 0.3031089 -0.0000000), wk = 0.0040161 k( 38) = ( 0.4833333 0.3175426 -0.0000000), wk = 0.0040161 k( 39) = ( 0.4750000 0.3319764 -0.0000000), wk = 0.0040161 k( 40) = ( 0.4666667 0.3464102 -0.0000000), wk = 0.0040161 k( 41) = ( 0.4583333 0.3608439 -0.0000000), wk = 0.0040161 k( 42) = ( 0.4500000 0.3752777 -0.0000000), wk = 0.0040161 k( 43) = ( 0.4416667 0.3897114 -0.0000000), wk = 0.0040161 k( 44) = ( 0.4333333 0.4041452 -0.0000000), wk = 0.0040161 k( 45) = ( 0.4250000 0.4185789 -0.0000000), wk = 0.0040161 k( 46) = ( 0.4166667 0.4330127 -0.0000000), wk = 0.0040161 k( 47) = ( 0.4083333 0.4474465 -0.0000000), wk = 0.0040161 k( 48) = ( 0.4000000 0.4618802 -0.0000000), wk = 0.0040161 k( 49) = ( 0.3916667 0.4763140 -0.0000000), wk = 0.0040161 k( 50) = ( 0.3833333 0.4907477 -0.0000000), wk = 0.0040161 k( 51) = ( 0.3750000 0.5051815 -0.0000000), wk = 0.0040161 k( 52) = ( 0.3666667 0.5196152 -0.0000000), wk = 0.0040161 k( 53) = ( 0.3583333 0.5340490 -0.0000000), wk = 0.0040161 k( 54) = ( 0.3500000 0.5484828 -0.0000000), wk = 0.0040161 k( 55) = ( 0.3416667 0.5629165 -0.0000000), wk = 0.0040161 k( 56) = ( 0.3333333 0.5773503 -0.0000000), wk = 0.0040161 k( 57) = ( 0.3333333 0.5773503 -0.0000000), wk = 0.0040161 k( 58) = ( 0.3247863 0.5625464 -0.0000000), wk = 0.0040161 k( 59) = ( 0.3162393 0.5477426 -0.0000000), wk = 0.0040161 k( 60) = ( 0.3076923 0.5329387 -0.0000000), wk = 0.0040161 k( 61) = ( 0.2991453 0.5181349 -0.0000000), wk = 0.0040161 k( 62) = ( 0.2905983 0.5033310 -0.0000000), wk = 0.0040161 k( 63) = ( 0.2820513 0.4885271 -0.0000000), wk = 0.0040161 k( 64) = ( 0.2735043 0.4737233 -0.0000000), wk = 0.0040161 k( 65) = ( 0.2649573 0.4589194 -0.0000000), wk = 0.0040161 k( 66) = ( 0.2564103 0.4441156 -0.0000000), wk = 0.0040161 k( 67) = ( 0.2478633 0.4293117 -0.0000000), wk = 0.0040161 k( 68) = ( 0.2393162 0.4145079 -0.0000000), wk = 0.0040161 k( 69) = ( 0.2307692 0.3997040 -0.0000000), wk = 0.0040161 k( 70) = ( 0.2222222 0.3849002 -0.0000000), wk = 0.0040161 k( 71) = ( 0.2136752 0.3700963 -0.0000000), wk = 0.0040161 k( 72) = ( 0.2051282 0.3552925 -0.0000000), wk = 0.0040161 k( 73) = ( 0.1965812 0.3404886 -0.0000000), wk = 0.0040161 k( 74) = ( 0.1880342 0.3256848 -0.0000000), wk = 0.0040161 k( 75) = ( 0.1794872 0.3108809 -0.0000000), wk = 0.0040161 k( 76) = ( 0.1709402 0.2960771 -0.0000000), wk = 0.0040161 k( 77) = ( 0.1623932 0.2812732 -0.0000000), wk = 0.0040161 k( 78) = ( 0.1538461 0.2664693 -0.0000000), wk = 0.0040161 k( 79) = ( 0.1452991 0.2516655 -0.0000000), wk = 0.0040161 k( 80) = ( 0.1367521 0.2368617 -0.0000000), wk = 0.0040161 k( 81) = ( 0.1282051 0.2220578 -0.0000000), wk = 0.0040161 k( 82) = ( 0.1196581 0.2072539 -0.0000000), wk = 0.0040161 k( 83) = ( 0.1111111 0.1924501 -0.0000000), wk = 0.0040161 k( 84) = ( 0.1025641 0.1776462 -0.0000000), wk = 0.0040161 k( 85) = ( 0.0940171 0.1628424 -0.0000000), wk = 0.0040161 k( 86) = ( 0.0854701 0.1480385 -0.0000000), wk = 0.0040161 k( 87) = ( 0.0769231 0.1332347 -0.0000000), wk = 0.0040161 k( 88) = ( 0.0683761 0.1184308 -0.0000000), wk = 0.0040161 k( 89) = ( 0.0598291 0.1036270 -0.0000000), wk = 0.0040161 k( 90) = ( 0.0512821 0.0888231 -0.0000000), wk = 0.0040161 k( 91) = ( 0.0427350 0.0740193 -0.0000000), wk = 0.0040161 k( 92) = ( 0.0341880 0.0592154 -0.0000000), wk = 0.0040161 k( 93) = ( 0.0256410 0.0444116 -0.0000000), wk = 0.0040161 k( 94) = ( 0.0170940 0.0296077 -0.0000000), wk = 0.0040161 k( 95) = ( 0.0085470 0.0148039 -0.0000000), wk = 0.0040161 k( 96) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0040161 k( 97) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0040161 k( 98) = ( 0.0000000 0.0000000 0.0169748), wk = 0.0040161 k( 99) = ( 0.0000000 0.0000000 0.0339496), wk = 0.0040161 k( 100) = ( 0.0000000 0.0000000 0.0509244), wk = 0.0040161 k( 101) = ( 0.0000000 0.0000000 0.0678991), wk = 0.0040161 k( 102) = ( 0.0000000 0.0000000 0.0848739), wk = 0.0040161 k( 103) = ( 0.0000000 0.0000000 0.1018487), wk = 0.0040161 k( 104) = ( 0.0000000 0.0000000 0.1188235), wk = 0.0040161 k( 105) = ( 0.0000000 0.0000000 0.1357983), wk = 0.0040161 k( 106) = ( 0.0000000 0.0000000 0.1527731), wk = 0.0040161 k( 107) = ( 0.0000000 0.0000000 0.1697478), wk = 0.0040161 k( 108) = ( 0.0000000 0.0000000 0.1867226), wk = 0.0040161 k( 109) = ( 0.0000000 0.0000000 0.2036974), wk = 0.0040161 k( 110) = ( 0.0000000 0.0000000 0.2206722), wk = 0.0040161 k( 111) = ( 0.0000000 0.0000000 0.2376470), wk = 0.0040161 k( 112) = ( 0.0000000 0.0000000 0.2546218), wk = 0.0040161 k( 113) = ( 0.0000000 0.0000000 0.2715966), wk = 0.0040161 k( 114) = ( 0.0000000 0.0000000 0.2885713), wk = 0.0040161 k( 115) = ( 0.0000000 0.0000000 0.3055461), wk = 0.0040161 k( 116) = ( 0.0000000 0.0000000 0.3055461), wk = 0.0040161 k( 117) = ( 0.0147059 0.0084904 0.3055461), wk = 0.0040161 k( 118) = ( 0.0294118 0.0169809 0.3055461), wk = 0.0040161 k( 119) = ( 0.0441177 0.0254713 0.3055461), wk = 0.0040161 k( 120) = ( 0.0588235 0.0339618 0.3055461), wk = 0.0040161 k( 121) = ( 0.0735294 0.0424522 0.3055461), wk = 0.0040161 k( 122) = ( 0.0882353 0.0509427 0.3055461), wk = 0.0040161 k( 123) = ( 0.1029412 0.0594331 0.3055461), wk = 0.0040161 k( 124) = ( 0.1176471 0.0679236 0.3055461), wk = 0.0040161 k( 125) = ( 0.1323529 0.0764140 0.3055461), wk = 0.0040161 k( 126) = ( 0.1470588 0.0849044 0.3055461), wk = 0.0040161 k( 127) = ( 0.1617647 0.0933949 0.3055461), wk = 0.0040161 k( 128) = ( 0.1764706 0.1018853 0.3055461), wk = 0.0040161 k( 129) = ( 0.1911765 0.1103758 0.3055461), wk = 0.0040161 k( 130) = ( 0.2058823 0.1188662 0.3055461), wk = 0.0040161 k( 131) = ( 0.2205882 0.1273567 0.3055461), wk = 0.0040161 k( 132) = ( 0.2352941 0.1358471 0.3055461), wk = 0.0040161 k( 133) = ( 0.2500000 0.1443376 0.3055461), wk = 0.0040161 k( 134) = ( 0.2647059 0.1528280 0.3055461), wk = 0.0040161 k( 135) = ( 0.2794118 0.1613185 0.3055461), wk = 0.0040161 k( 136) = ( 0.2941177 0.1698089 0.3055461), wk = 0.0040161 k( 137) = ( 0.3088235 0.1782993 0.3055461), wk = 0.0040161 k( 138) = ( 0.3235294 0.1867898 0.3055461), wk = 0.0040161 k( 139) = ( 0.3382353 0.1952802 0.3055461), wk = 0.0040161 k( 140) = ( 0.3529412 0.2037707 0.3055461), wk = 0.0040161 k( 141) = ( 0.3676471 0.2122611 0.3055461), wk = 0.0040161 k( 142) = ( 0.3823529 0.2207516 0.3055461), wk = 0.0040161 k( 143) = ( 0.3970588 0.2292420 0.3055461), wk = 0.0040161 k( 144) = ( 0.4117647 0.2377325 0.3055461), wk = 0.0040161 k( 145) = ( 0.4264706 0.2462229 0.3055461), wk = 0.0040161 k( 146) = ( 0.4411765 0.2547134 0.3055461), wk = 0.0040161 k( 147) = ( 0.4558823 0.2632038 0.3055461), wk = 0.0040161 k( 148) = ( 0.4705882 0.2716942 0.3055461), wk = 0.0040161 k( 149) = ( 0.4852941 0.2801847 0.3055461), wk = 0.0040161 k( 150) = ( 0.5000000 0.2886751 0.3055461), wk = 0.0040161 k( 151) = ( 0.5000000 0.2886751 0.3055461), wk = 0.0040161 k( 152) = ( 0.4916667 0.3031089 0.3055461), wk = 0.0040161 k( 153) = ( 0.4833333 0.3175426 0.3055461), wk = 0.0040161 k( 154) = ( 0.4750000 0.3319764 0.3055461), wk = 0.0040161 k( 155) = ( 0.4666667 0.3464102 0.3055461), wk = 0.0040161 k( 156) = ( 0.4583333 0.3608439 0.3055461), wk = 0.0040161 k( 157) = ( 0.4500000 0.3752777 0.3055461), wk = 0.0040161 k( 158) = ( 0.4416667 0.3897114 0.3055461), wk = 0.0040161 k( 159) = ( 0.4333333 0.4041452 0.3055461), wk = 0.0040161 k( 160) = ( 0.4250000 0.4185789 0.3055461), wk = 0.0040161 k( 161) = ( 0.4166667 0.4330127 0.3055461), wk = 0.0040161 k( 162) = ( 0.4083333 0.4474465 0.3055461), wk = 0.0040161 k( 163) = ( 0.4000000 0.4618802 0.3055461), wk = 0.0040161 k( 164) = ( 0.3916667 0.4763140 0.3055461), wk = 0.0040161 k( 165) = ( 0.3833333 0.4907477 0.3055461), wk = 0.0040161 k( 166) = ( 0.3750000 0.5051815 0.3055461), wk = 0.0040161 k( 167) = ( 0.3666667 0.5196152 0.3055461), wk = 0.0040161 k( 168) = ( 0.3583333 0.5340490 0.3055461), wk = 0.0040161 k( 169) = ( 0.3500000 0.5484828 0.3055461), wk = 0.0040161 k( 170) = ( 0.3416667 0.5629165 0.3055461), wk = 0.0040161 k( 171) = ( 0.3333333 0.5773503 0.3055461), wk = 0.0040161 k( 172) = ( 0.3333333 0.5773503 0.3055461), wk = 0.0040161 k( 173) = ( 0.3247863 0.5625464 0.3055461), wk = 0.0040161 k( 174) = ( 0.3162393 0.5477426 0.3055461), wk = 0.0040161 k( 175) = ( 0.3076923 0.5329387 0.3055461), wk = 0.0040161 k( 176) = ( 0.2991453 0.5181349 0.3055461), wk = 0.0040161 k( 177) = ( 0.2905983 0.5033310 0.3055461), wk = 0.0040161 k( 178) = ( 0.2820513 0.4885271 0.3055461), wk = 0.0040161 k( 179) = ( 0.2735043 0.4737233 0.3055461), wk = 0.0040161 k( 180) = ( 0.2649573 0.4589194 0.3055461), wk = 0.0040161 k( 181) = ( 0.2564103 0.4441156 0.3055461), wk = 0.0040161 k( 182) = ( 0.2478633 0.4293117 0.3055461), wk = 0.0040161 k( 183) = ( 0.2393162 0.4145079 0.3055461), wk = 0.0040161 k( 184) = ( 0.2307692 0.3997040 0.3055461), wk = 0.0040161 k( 185) = ( 0.2222222 0.3849002 0.3055461), wk = 0.0040161 k( 186) = ( 0.2136752 0.3700963 0.3055461), wk = 0.0040161 k( 187) = ( 0.2051282 0.3552925 0.3055461), wk = 0.0040161 k( 188) = ( 0.1965812 0.3404886 0.3055461), wk = 0.0040161 k( 189) = ( 0.1880342 0.3256848 0.3055461), wk = 0.0040161 k( 190) = ( 0.1794872 0.3108809 0.3055461), wk = 0.0040161 k( 191) = ( 0.1709402 0.2960771 0.3055461), wk = 0.0040161 k( 192) = ( 0.1623932 0.2812732 0.3055461), wk = 0.0040161 k( 193) = ( 0.1538461 0.2664693 0.3055461), wk = 0.0040161 k( 194) = ( 0.1452991 0.2516655 0.3055461), wk = 0.0040161 k( 195) = ( 0.1367521 0.2368617 0.3055461), wk = 0.0040161 k( 196) = ( 0.1282051 0.2220578 0.3055461), wk = 0.0040161 k( 197) = ( 0.1196581 0.2072539 0.3055461), wk = 0.0040161 k( 198) = ( 0.1111111 0.1924501 0.3055461), wk = 0.0040161 k( 199) = ( 0.1025641 0.1776462 0.3055461), wk = 0.0040161 k( 200) = ( 0.0940171 0.1628424 0.3055461), wk = 0.0040161 k( 201) = ( 0.0854701 0.1480385 0.3055461), wk = 0.0040161 k( 202) = ( 0.0769231 0.1332347 0.3055461), wk = 0.0040161 k( 203) = ( 0.0683761 0.1184308 0.3055461), wk = 0.0040161 k( 204) = ( 0.0598291 0.1036270 0.3055461), wk = 0.0040161 k( 205) = ( 0.0512821 0.0888231 0.3055461), wk = 0.0040161 k( 206) = ( 0.0427350 0.0740193 0.3055461), wk = 0.0040161 k( 207) = ( 0.0341880 0.0592154 0.3055461), wk = 0.0040161 k( 208) = ( 0.0256410 0.0444116 0.3055461), wk = 0.0040161 k( 209) = ( 0.0170940 0.0296077 0.3055461), wk = 0.0040161 k( 210) = ( 0.0085470 0.0148039 0.3055461), wk = 0.0040161 k( 211) = ( 0.0000000 0.0000000 0.3055461), wk = 0.0040161 k( 212) = ( 0.5000000 0.2886751 0.3055461), wk = 0.0040161 k( 213) = ( 0.5000000 0.2886751 0.2885713), wk = 0.0040161 k( 214) = ( 0.5000000 0.2886751 0.2715966), wk = 0.0040161 k( 215) = ( 0.5000000 0.2886751 0.2546218), wk = 0.0040161 k( 216) = ( 0.5000000 0.2886751 0.2376470), wk = 0.0040161 k( 217) = ( 0.5000000 0.2886751 0.2206722), wk = 0.0040161 k( 218) = ( 0.5000000 0.2886751 0.2036974), wk = 0.0040161 k( 219) = ( 0.5000000 0.2886751 0.1867226), wk = 0.0040161 k( 220) = ( 0.5000000 0.2886751 0.1697478), wk = 0.0040161 k( 221) = ( 0.5000000 0.2886751 0.1527731), wk = 0.0040161 k( 222) = ( 0.5000000 0.2886751 0.1357983), wk = 0.0040161 k( 223) = ( 0.5000000 0.2886751 0.1188235), wk = 0.0040161 k( 224) = ( 0.5000000 0.2886751 0.1018487), wk = 0.0040161 k( 225) = ( 0.5000000 0.2886751 0.0848739), wk = 0.0040161 k( 226) = ( 0.5000000 0.2886751 0.0678991), wk = 0.0040161 k( 227) = ( 0.5000000 0.2886751 0.0509244), wk = 0.0040161 k( 228) = ( 0.5000000 0.2886751 0.0339496), wk = 0.0040161 k( 229) = ( 0.5000000 0.2886751 0.0169748), wk = 0.0040161 k( 230) = ( 0.5000000 0.2886751 -0.0000000), wk = 0.0040161 k( 231) = ( 0.3333333 0.5773503 -0.0000000), wk = 0.0040161 k( 232) = ( 0.3333333 0.5773503 0.0169748), wk = 0.0040161 k( 233) = ( 0.3333333 0.5773503 0.0339496), wk = 0.0040161 k( 234) = ( 0.3333333 0.5773503 0.0509244), wk = 0.0040161 k( 235) = ( 0.3333333 0.5773503 0.0678991), wk = 0.0040161 k( 236) = ( 0.3333333 0.5773503 0.0848739), wk = 0.0040161 k( 237) = ( 0.3333333 0.5773503 0.1018487), wk = 0.0040161 k( 238) = ( 0.3333333 0.5773503 0.1188235), wk = 0.0040161 k( 239) = ( 0.3333333 0.5773503 0.1357983), wk = 0.0040161 k( 240) = ( 0.3333333 0.5773503 0.1527731), wk = 0.0040161 k( 241) = ( 0.3333333 0.5773503 0.1697478), wk = 0.0040161 k( 242) = ( 0.3333333 0.5773503 0.1867226), wk = 0.0040161 k( 243) = ( 0.3333333 0.5773503 0.2036974), wk = 0.0040161 k( 244) = ( 0.3333333 0.5773503 0.2206722), wk = 0.0040161 k( 245) = ( 0.3333333 0.5773503 0.2376470), wk = 0.0040161 k( 246) = ( 0.3333333 0.5773503 0.2546218), wk = 0.0040161 k( 247) = ( 0.3333333 0.5773503 0.2715966), wk = 0.0040161 k( 248) = ( 0.3333333 0.5773503 0.2885713), wk = 0.0040161 k( 249) = ( 0.3333333 0.5773503 0.3055461), wk = 0.0040161 cryst. coord. k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0040161 k( 2) = ( 0.0147059 -0.0000000 -0.0000000), wk = 0.0040161 k( 3) = ( 0.0294118 -0.0000000 -0.0000000), wk = 0.0040161 k( 4) = ( 0.0441177 -0.0000000 -0.0000000), wk = 0.0040161 k( 5) = ( 0.0588235 -0.0000000 -0.0000000), wk = 0.0040161 k( 6) = ( 0.0735294 -0.0000000 -0.0000000), wk = 0.0040161 k( 7) = ( 0.0882353 -0.0000000 -0.0000000), wk = 0.0040161 k( 8) = ( 0.1029412 -0.0000000 -0.0000000), wk = 0.0040161 k( 9) = ( 0.1176471 -0.0000000 -0.0000000), wk = 0.0040161 k( 10) = ( 0.1323529 -0.0000000 0.0000000), wk = 0.0040161 k( 11) = ( 0.1470588 -0.0000000 -0.0000000), wk = 0.0040161 k( 12) = ( 0.1617647 0.0000000 0.0000000), wk = 0.0040161 k( 13) = ( 0.1764706 -0.0000000 0.0000000), wk = 0.0040161 k( 14) = ( 0.1911765 -0.0000000 0.0000000), wk = 0.0040161 k( 15) = ( 0.2058823 -0.0000000 -0.0000000), wk = 0.0040161 k( 16) = ( 0.2205882 -0.0000000 0.0000000), wk = 0.0040161 k( 17) = ( 0.2352941 -0.0000000 -0.0000000), wk = 0.0040161 k( 18) = ( 0.2500000 -0.0000000 -0.0000000), wk = 0.0040161 k( 19) = ( 0.2647059 -0.0000000 0.0000000), wk = 0.0040161 k( 20) = ( 0.2794118 -0.0000000 -0.0000000), wk = 0.0040161 k( 21) = ( 0.2941177 -0.0000000 -0.0000000), wk = 0.0040161 k( 22) = ( 0.3088235 -0.0000000 -0.0000000), wk = 0.0040161 k( 23) = ( 0.3235294 -0.0000000 0.0000000), wk = 0.0040161 k( 24) = ( 0.3382353 -0.0000000 0.0000000), wk = 0.0040161 k( 25) = ( 0.3529412 -0.0000000 0.0000000), wk = 0.0040161 k( 26) = ( 0.3676471 -0.0000000 -0.0000000), wk = 0.0040161 k( 27) = ( 0.3823529 -0.0000000 0.0000000), wk = 0.0040161 k( 28) = ( 0.3970588 -0.0000000 0.0000000), wk = 0.0040161 k( 29) = ( 0.4117647 0.0000000 0.0000000), wk = 0.0040161 k( 30) = ( 0.4264706 -0.0000000 0.0000000), wk = 0.0040161 k( 31) = ( 0.4411765 -0.0000000 0.0000000), wk = 0.0040161 k( 32) = ( 0.4558823 -0.0000000 -0.0000000), wk = 0.0040161 k( 33) = ( 0.4705882 -0.0000000 -0.0000000), wk = 0.0040161 k( 34) = ( 0.4852941 -0.0000000 -0.0000000), wk = 0.0040161 k( 35) = ( 0.5000000 -0.0000000 -0.0000000), wk = 0.0040161 k( 36) = ( 0.5000000 -0.0000000 -0.0000000), wk = 0.0040161 k( 37) = ( 0.4916667 0.0166667 0.0000000), wk = 0.0040161 k( 38) = ( 0.4833333 0.0333333 -0.0000000), wk = 0.0040161 k( 39) = ( 0.4750000 0.0500000 -0.0000000), wk = 0.0040161 k( 40) = ( 0.4666667 0.0666667 0.0000000), wk = 0.0040161 k( 41) = ( 0.4583333 0.0833333 -0.0000000), wk = 0.0040161 k( 42) = ( 0.4500000 0.1000000 -0.0000000), wk = 0.0040161 k( 43) = ( 0.4416667 0.1166667 -0.0000000), wk = 0.0040161 k( 44) = ( 0.4333333 0.1333333 -0.0000000), wk = 0.0040161 k( 45) = ( 0.4250000 0.1500000 0.0000000), wk = 0.0040161 k( 46) = ( 0.4166667 0.1666667 0.0000000), wk = 0.0040161 k( 47) = ( 0.4083333 0.1833333 0.0000000), wk = 0.0040161 k( 48) = ( 0.4000000 0.2000000 0.0000000), wk = 0.0040161 k( 49) = ( 0.3916667 0.2166667 0.0000000), wk = 0.0040161 k( 50) = ( 0.3833333 0.2333333 0.0000000), wk = 0.0040161 k( 51) = ( 0.3750000 0.2500000 -0.0000000), wk = 0.0040161 k( 52) = ( 0.3666667 0.2666667 0.0000000), wk = 0.0040161 k( 53) = ( 0.3583333 0.2833333 -0.0000000), wk = 0.0040161 k( 54) = ( 0.3500000 0.3000000 -0.0000000), wk = 0.0040161 k( 55) = ( 0.3416667 0.3166667 0.0000000), wk = 0.0040161 k( 56) = ( 0.3333333 0.3333333 -0.0000000), wk = 0.0040161 k( 57) = ( 0.3333333 0.3333333 -0.0000000), wk = 0.0040161 k( 58) = ( 0.3247863 0.3247863 -0.0000000), wk = 0.0040161 k( 59) = ( 0.3162393 0.3162393 -0.0000000), wk = 0.0040161 k( 60) = ( 0.3076923 0.3076923 0.0000000), wk = 0.0040161 k( 61) = ( 0.2991453 0.2991453 -0.0000000), wk = 0.0040161 k( 62) = ( 0.2905983 0.2905983 -0.0000000), wk = 0.0040161 k( 63) = ( 0.2820513 0.2820513 -0.0000000), wk = 0.0040161 k( 64) = ( 0.2735043 0.2735043 0.0000000), wk = 0.0040161 k( 65) = ( 0.2649573 0.2649573 -0.0000000), wk = 0.0040161 k( 66) = ( 0.2564103 0.2564103 0.0000000), wk = 0.0040161 k( 67) = ( 0.2478633 0.2478633 0.0000000), wk = 0.0040161 k( 68) = ( 0.2393162 0.2393162 -0.0000000), wk = 0.0040161 k( 69) = ( 0.2307692 0.2307692 -0.0000000), wk = 0.0040161 k( 70) = ( 0.2222222 0.2222222 -0.0000000), wk = 0.0040161 k( 71) = ( 0.2136752 0.2136752 -0.0000000), wk = 0.0040161 k( 72) = ( 0.2051282 0.2051282 -0.0000000), wk = 0.0040161 k( 73) = ( 0.1965812 0.1965812 -0.0000000), wk = 0.0040161 k( 74) = ( 0.1880342 0.1880342 0.0000000), wk = 0.0040161 k( 75) = ( 0.1794872 0.1794872 -0.0000000), wk = 0.0040161 k( 76) = ( 0.1709402 0.1709402 0.0000000), wk = 0.0040161 k( 77) = ( 0.1623932 0.1623932 -0.0000000), wk = 0.0040161 k( 78) = ( 0.1538461 0.1538461 -0.0000000), wk = 0.0040161 k( 79) = ( 0.1452991 0.1452991 -0.0000000), wk = 0.0040161 k( 80) = ( 0.1367521 0.1367521 0.0000000), wk = 0.0040161 k( 81) = ( 0.1282051 0.1282051 0.0000000), wk = 0.0040161 k( 82) = ( 0.1196581 0.1196581 -0.0000000), wk = 0.0040161 k( 83) = ( 0.1111111 0.1111111 -0.0000000), wk = 0.0040161 k( 84) = ( 0.1025641 0.1025641 0.0000000), wk = 0.0040161 k( 85) = ( 0.0940171 0.0940171 -0.0000000), wk = 0.0040161 k( 86) = ( 0.0854701 0.0854701 -0.0000000), wk = 0.0040161 k( 87) = ( 0.0769231 0.0769231 0.0000000), wk = 0.0040161 k( 88) = ( 0.0683761 0.0683761 0.0000000), wk = 0.0040161 k( 89) = ( 0.0598291 0.0598291 -0.0000000), wk = 0.0040161 k( 90) = ( 0.0512821 0.0512821 0.0000000), wk = 0.0040161 k( 91) = ( 0.0427350 0.0427350 -0.0000000), wk = 0.0040161 k( 92) = ( 0.0341880 0.0341880 0.0000000), wk = 0.0040161 k( 93) = ( 0.0256410 0.0256410 -0.0000000), wk = 0.0040161 k( 94) = ( 0.0170940 0.0170940 0.0000000), wk = 0.0040161 k( 95) = ( 0.0085470 0.0085470 0.0000000), wk = 0.0040161 k( 96) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0040161 k( 97) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0040161 k( 98) = ( 0.0000000 0.0000000 0.0277778), wk = 0.0040161 k( 99) = ( 0.0000000 0.0000000 0.0555556), wk = 0.0040161 k( 100) = ( 0.0000000 0.0000000 0.0833333), wk = 0.0040161 k( 101) = ( 0.0000000 0.0000000 0.1111111), wk = 0.0040161 k( 102) = ( 0.0000000 0.0000000 0.1388889), wk = 0.0040161 k( 103) = ( 0.0000000 0.0000000 0.1666667), wk = 0.0040161 k( 104) = ( 0.0000000 0.0000000 0.1944444), wk = 0.0040161 k( 105) = ( 0.0000000 0.0000000 0.2222222), wk = 0.0040161 k( 106) = ( 0.0000000 0.0000000 0.2500000), wk = 0.0040161 k( 107) = ( 0.0000000 0.0000000 0.2777778), wk = 0.0040161 k( 108) = ( 0.0000000 0.0000000 0.3055556), wk = 0.0040161 k( 109) = ( 0.0000000 0.0000000 0.3333333), wk = 0.0040161 k( 110) = ( 0.0000000 0.0000000 0.3611111), wk = 0.0040161 k( 111) = ( 0.0000000 0.0000000 0.3888889), wk = 0.0040161 k( 112) = ( 0.0000000 0.0000000 0.4166667), wk = 0.0040161 k( 113) = ( 0.0000000 0.0000000 0.4444444), wk = 0.0040161 k( 114) = ( 0.0000000 0.0000000 0.4722222), wk = 0.0040161 k( 115) = ( 0.0000000 0.0000000 0.5000000), wk = 0.0040161 k( 116) = ( 0.0000000 0.0000000 0.5000000), wk = 0.0040161 k( 117) = ( 0.0147059 -0.0000000 0.5000000), wk = 0.0040161 k( 118) = ( 0.0294118 -0.0000000 0.5000000), wk = 0.0040161 k( 119) = ( 0.0441177 -0.0000000 0.5000000), wk = 0.0040161 k( 120) = ( 0.0588235 -0.0000000 0.5000000), wk = 0.0040161 k( 121) = ( 0.0735294 -0.0000000 0.5000000), wk = 0.0040161 k( 122) = ( 0.0882353 -0.0000000 0.5000000), wk = 0.0040161 k( 123) = ( 0.1029412 -0.0000000 0.5000000), wk = 0.0040161 k( 124) = ( 0.1176471 -0.0000000 0.5000000), wk = 0.0040161 k( 125) = ( 0.1323529 -0.0000000 0.5000000), wk = 0.0040161 k( 126) = ( 0.1470588 -0.0000000 0.5000000), wk = 0.0040161 k( 127) = ( 0.1617647 0.0000000 0.5000000), wk = 0.0040161 k( 128) = ( 0.1764706 -0.0000000 0.5000000), wk = 0.0040161 k( 129) = ( 0.1911765 -0.0000000 0.5000000), wk = 0.0040161 k( 130) = ( 0.2058823 -0.0000000 0.5000000), wk = 0.0040161 k( 131) = ( 0.2205882 -0.0000000 0.5000000), wk = 0.0040161 k( 132) = ( 0.2352941 -0.0000000 0.5000000), wk = 0.0040161 k( 133) = ( 0.2500000 -0.0000000 0.5000000), wk = 0.0040161 k( 134) = ( 0.2647059 -0.0000000 0.5000000), wk = 0.0040161 k( 135) = ( 0.2794118 -0.0000000 0.5000000), wk = 0.0040161 k( 136) = ( 0.2941177 -0.0000000 0.5000000), wk = 0.0040161 k( 137) = ( 0.3088235 -0.0000000 0.5000000), wk = 0.0040161 k( 138) = ( 0.3235294 -0.0000000 0.5000000), wk = 0.0040161 k( 139) = ( 0.3382353 -0.0000000 0.5000000), wk = 0.0040161 k( 140) = ( 0.3529412 -0.0000000 0.5000000), wk = 0.0040161 k( 141) = ( 0.3676471 -0.0000000 0.5000000), wk = 0.0040161 k( 142) = ( 0.3823529 -0.0000000 0.5000000), wk = 0.0040161 k( 143) = ( 0.3970588 -0.0000000 0.5000000), wk = 0.0040161 k( 144) = ( 0.4117647 0.0000000 0.5000000), wk = 0.0040161 k( 145) = ( 0.4264706 -0.0000000 0.5000000), wk = 0.0040161 k( 146) = ( 0.4411765 -0.0000000 0.5000000), wk = 0.0040161 k( 147) = ( 0.4558823 -0.0000000 0.5000000), wk = 0.0040161 k( 148) = ( 0.4705882 -0.0000000 0.5000000), wk = 0.0040161 k( 149) = ( 0.4852941 -0.0000000 0.5000000), wk = 0.0040161 k( 150) = ( 0.5000000 -0.0000000 0.5000000), wk = 0.0040161 k( 151) = ( 0.5000000 -0.0000000 0.5000000), wk = 0.0040161 k( 152) = ( 0.4916667 0.0166667 0.5000000), wk = 0.0040161 k( 153) = ( 0.4833333 0.0333333 0.5000000), wk = 0.0040161 k( 154) = ( 0.4750000 0.0500000 0.5000000), wk = 0.0040161 k( 155) = ( 0.4666667 0.0666667 0.5000000), wk = 0.0040161 k( 156) = ( 0.4583333 0.0833333 0.5000000), wk = 0.0040161 k( 157) = ( 0.4500000 0.1000000 0.5000000), wk = 0.0040161 k( 158) = ( 0.4416667 0.1166667 0.5000000), wk = 0.0040161 k( 159) = ( 0.4333333 0.1333333 0.5000000), wk = 0.0040161 k( 160) = ( 0.4250000 0.1500000 0.5000000), wk = 0.0040161 k( 161) = ( 0.4166667 0.1666667 0.5000000), wk = 0.0040161 k( 162) = ( 0.4083333 0.1833333 0.5000000), wk = 0.0040161 k( 163) = ( 0.4000000 0.2000000 0.5000000), wk = 0.0040161 k( 164) = ( 0.3916667 0.2166667 0.5000000), wk = 0.0040161 k( 165) = ( 0.3833333 0.2333333 0.5000000), wk = 0.0040161 k( 166) = ( 0.3750000 0.2500000 0.5000000), wk = 0.0040161 k( 167) = ( 0.3666667 0.2666667 0.5000000), wk = 0.0040161 k( 168) = ( 0.3583333 0.2833333 0.5000000), wk = 0.0040161 k( 169) = ( 0.3500000 0.3000000 0.5000000), wk = 0.0040161 k( 170) = ( 0.3416667 0.3166667 0.5000000), wk = 0.0040161 k( 171) = ( 0.3333333 0.3333333 0.5000000), wk = 0.0040161 k( 172) = ( 0.3333333 0.3333333 0.5000000), wk = 0.0040161 k( 173) = ( 0.3247863 0.3247863 0.5000000), wk = 0.0040161 k( 174) = ( 0.3162393 0.3162393 0.5000000), wk = 0.0040161 k( 175) = ( 0.3076923 0.3076923 0.5000000), wk = 0.0040161 k( 176) = ( 0.2991453 0.2991453 0.5000000), wk = 0.0040161 k( 177) = ( 0.2905983 0.2905983 0.5000000), wk = 0.0040161 k( 178) = ( 0.2820513 0.2820513 0.5000000), wk = 0.0040161 k( 179) = ( 0.2735043 0.2735043 0.5000000), wk = 0.0040161 k( 180) = ( 0.2649573 0.2649573 0.5000000), wk = 0.0040161 k( 181) = ( 0.2564103 0.2564103 0.5000000), wk = 0.0040161 k( 182) = ( 0.2478633 0.2478633 0.5000000), wk = 0.0040161 k( 183) = ( 0.2393162 0.2393162 0.5000000), wk = 0.0040161 k( 184) = ( 0.2307692 0.2307692 0.5000000), wk = 0.0040161 k( 185) = ( 0.2222222 0.2222222 0.5000000), wk = 0.0040161 k( 186) = ( 0.2136752 0.2136752 0.5000000), wk = 0.0040161 k( 187) = ( 0.2051282 0.2051282 0.5000000), wk = 0.0040161 k( 188) = ( 0.1965812 0.1965812 0.5000000), wk = 0.0040161 k( 189) = ( 0.1880342 0.1880342 0.5000000), wk = 0.0040161 k( 190) = ( 0.1794872 0.1794872 0.5000000), wk = 0.0040161 k( 191) = ( 0.1709402 0.1709402 0.5000000), wk = 0.0040161 k( 192) = ( 0.1623932 0.1623932 0.5000000), wk = 0.0040161 k( 193) = ( 0.1538461 0.1538461 0.5000000), wk = 0.0040161 k( 194) = ( 0.1452991 0.1452991 0.5000000), wk = 0.0040161 k( 195) = ( 0.1367521 0.1367521 0.5000000), wk = 0.0040161 k( 196) = ( 0.1282051 0.1282051 0.5000000), wk = 0.0040161 k( 197) = ( 0.1196581 0.1196581 0.5000000), wk = 0.0040161 k( 198) = ( 0.1111111 0.1111111 0.5000000), wk = 0.0040161 k( 199) = ( 0.1025641 0.1025641 0.5000000), wk = 0.0040161 k( 200) = ( 0.0940171 0.0940171 0.5000000), wk = 0.0040161 k( 201) = ( 0.0854701 0.0854701 0.5000000), wk = 0.0040161 k( 202) = ( 0.0769231 0.0769231 0.5000000), wk = 0.0040161 k( 203) = ( 0.0683761 0.0683761 0.5000000), wk = 0.0040161 k( 204) = ( 0.0598291 0.0598291 0.5000000), wk = 0.0040161 k( 205) = ( 0.0512821 0.0512821 0.5000000), wk = 0.0040161 k( 206) = ( 0.0427350 0.0427350 0.5000000), wk = 0.0040161 k( 207) = ( 0.0341880 0.0341880 0.5000000), wk = 0.0040161 k( 208) = ( 0.0256410 0.0256410 0.5000000), wk = 0.0040161 k( 209) = ( 0.0170940 0.0170940 0.5000000), wk = 0.0040161 k( 210) = ( 0.0085470 0.0085470 0.5000000), wk = 0.0040161 k( 211) = ( 0.0000000 0.0000000 0.5000000), wk = 0.0040161 k( 212) = ( 0.5000000 -0.0000000 0.5000000), wk = 0.0040161 k( 213) = ( 0.5000000 -0.0000000 0.4722222), wk = 0.0040161 k( 214) = ( 0.5000000 -0.0000000 0.4444444), wk = 0.0040161 k( 215) = ( 0.5000000 -0.0000000 0.4166667), wk = 0.0040161 k( 216) = ( 0.5000000 -0.0000000 0.3888889), wk = 0.0040161 k( 217) = ( 0.5000000 -0.0000000 0.3611111), wk = 0.0040161 k( 218) = ( 0.5000000 -0.0000000 0.3333333), wk = 0.0040161 k( 219) = ( 0.5000000 -0.0000000 0.3055556), wk = 0.0040161 k( 220) = ( 0.5000000 -0.0000000 0.2777778), wk = 0.0040161 k( 221) = ( 0.5000000 -0.0000000 0.2500000), wk = 0.0040161 k( 222) = ( 0.5000000 -0.0000000 0.2222222), wk = 0.0040161 k( 223) = ( 0.5000000 -0.0000000 0.1944444), wk = 0.0040161 k( 224) = ( 0.5000000 -0.0000000 0.1666667), wk = 0.0040161 k( 225) = ( 0.5000000 -0.0000000 0.1388889), wk = 0.0040161 k( 226) = ( 0.5000000 -0.0000000 0.1111111), wk = 0.0040161 k( 227) = ( 0.5000000 -0.0000000 0.0833333), wk = 0.0040161 k( 228) = ( 0.5000000 -0.0000000 0.0555556), wk = 0.0040161 k( 229) = ( 0.5000000 -0.0000000 0.0277778), wk = 0.0040161 k( 230) = ( 0.5000000 -0.0000000 -0.0000000), wk = 0.0040161 k( 231) = ( 0.3333333 0.3333333 -0.0000000), wk = 0.0040161 k( 232) = ( 0.3333333 0.3333333 0.0277778), wk = 0.0040161 k( 233) = ( 0.3333333 0.3333333 0.0555556), wk = 0.0040161 k( 234) = ( 0.3333333 0.3333333 0.0833333), wk = 0.0040161 k( 235) = ( 0.3333333 0.3333333 0.1111111), wk = 0.0040161 k( 236) = ( 0.3333333 0.3333333 0.1388889), wk = 0.0040161 k( 237) = ( 0.3333333 0.3333333 0.1666667), wk = 0.0040161 k( 238) = ( 0.3333333 0.3333333 0.1944444), wk = 0.0040161 k( 239) = ( 0.3333333 0.3333333 0.2222222), wk = 0.0040161 k( 240) = ( 0.3333333 0.3333333 0.2500000), wk = 0.0040161 k( 241) = ( 0.3333333 0.3333333 0.2777778), wk = 0.0040161 k( 242) = ( 0.3333333 0.3333333 0.3055556), wk = 0.0040161 k( 243) = ( 0.3333333 0.3333333 0.3333333), wk = 0.0040161 k( 244) = ( 0.3333333 0.3333333 0.3611111), wk = 0.0040161 k( 245) = ( 0.3333333 0.3333333 0.3888889), wk = 0.0040161 k( 246) = ( 0.3333333 0.3333333 0.4166667), wk = 0.0040161 k( 247) = ( 0.3333333 0.3333333 0.4444444), wk = 0.0040161 k( 248) = ( 0.3333333 0.3333333 0.4722222), wk = 0.0040161 k( 249) = ( 0.3333333 0.3333333 0.5000000), wk = 0.0040161 Dense grid: 183895 G-vectors FFT dimensions: ( 64, 64, 108) Smooth grid: 85129 G-vectors FFT dimensions: ( 50, 50, 80) Largest allocated arrays est. size (Mb) dimensions Kohn-Sham Wavefunctions 1.01 Mb ( 312, 212) NL pseudopotentials 0.97 Mb ( 156, 408) Each V/rho on FFT grid 0.12 Mb ( 8192) Each G-vector array 0.02 Mb ( 2553) G-vector shells 0.01 Mb ( 1260) Largest temporary arrays est. size (Mb) dimensions Auxiliary wavefunctions 4.04 Mb ( 312, 848) Each subspace H/S matrix 0.30 Mb ( 141, 141) Each matrix 2.64 Mb ( 408, 2, 212) The potential is recalculated from file : ./Re2W.save/charge-density.dat negative rho (up, down): 1.076E+03 0.000E+00 Starting wfc are 264 randomized atomic wfcs Band Structure Calculation Davidson diagonalization with overlap Computing kpt #: 1 total cpu time spent up to now is 9.3 secs Computing kpt #: 2 total cpu time spent up to now is 15.7 secs Computing kpt #: 3 total cpu time spent up to now is 22.9 secs Computing kpt #: 4 total cpu time spent up to now is 30.1 secs Computing kpt #: 5 total cpu time spent up to now is 37.3 secs Computing kpt #: 6 total cpu time spent up to now is 46.1 secs Computing kpt #: 7 total cpu time spent up to now is 53.2 secs Computing kpt #: 8 total cpu time spent up to now is 60.4 secs Computing kpt #: 9 total cpu time spent up to now is 67.5 secs Computing kpt #: 10 total cpu time spent up to now is 74.6 secs Computing kpt #: 11 total cpu time spent up to now is 81.7 secs Computing kpt #: 12 total cpu time spent up to now is 88.6 secs Computing kpt #: 13 total cpu time spent up to now is 94.8 secs Computing kpt #: 14 total cpu time spent up to now is 101.2 secs Computing kpt #: 15 total cpu time spent up to now is 107.5 secs Computing kpt #: 16 total cpu time spent up to now is 113.8 secs Computing kpt #: 17 total cpu time spent up to now is 120.0 secs Computing kpt #: 18 total cpu time spent up to now is 126.2 secs Computing kpt #: 19 total cpu time spent up to now is 133.1 secs Computing kpt #: 20 total cpu time spent up to now is 140.2 secs Computing kpt #: 21 total cpu time spent up to now is 147.2 secs Computing kpt #: 22 total cpu time spent up to now is 154.1 secs Computing kpt #: 23 total cpu time spent up to now is 161.0 secs Computing kpt #: 24 total cpu time spent up to now is 167.2 secs Computing kpt #: 25 total cpu time spent up to now is 173.4 secs Computing kpt #: 26 total cpu time spent up to now is 179.4 secs Computing kpt #: 27 total cpu time spent up to now is 186.2 secs Computing kpt #: 28 total cpu time spent up to now is 192.3 secs Computing kpt #: 29 total cpu time spent up to now is 198.5 secs Computing kpt #: 30 total cpu time spent up to now is 204.6 secs Computing kpt #: 31 total cpu time spent up to now is 210.8 secs Computing kpt #: 32 total cpu time spent up to now is 217.0 secs Computing kpt #: 33 total cpu time spent up to now is 224.3 secs Computing kpt #: 34 total cpu time spent up to now is 230.4 secs Computing kpt #: 35 total cpu time spent up to now is 236.7 secs Computing kpt #: 36 total cpu time spent up to now is 242.8 secs Computing kpt #: 37 total cpu time spent up to now is 248.9 secs Computing kpt #: 38 total cpu time spent up to now is 255.1 secs Computing kpt #: 39 total cpu time spent up to now is 261.2 secs Computing kpt #: 40 total cpu time spent up to now is 267.4 secs Computing kpt #: 41 total cpu time spent up to now is 274.3 secs Computing kpt #: 42 total cpu time spent up to now is 281.4 secs Computing kpt #: 43 total cpu time spent up to now is 287.8 secs Computing kpt #: 44 total cpu time spent up to now is 294.9 secs Computing kpt #: 45 total cpu time spent up to now is 302.1 secs Computing kpt #: 46 total cpu time spent up to now is 309.3 secs Computing kpt #: 47 total cpu time spent up to now is 316.4 secs Computing kpt #: 48 total cpu time spent up to now is 323.5 secs Computing kpt #: 49 total cpu time spent up to now is 330.6 secs Computing kpt #: 50 total cpu time spent up to now is 337.7 secs Computing kpt #: 51 total cpu time spent up to now is 345.0 secs Computing kpt #: 52 total cpu time spent up to now is 352.9 secs Computing kpt #: 53 total cpu time spent up to now is 362.3 secs Computing kpt #: 54 total cpu time spent up to now is 371.6 secs Computing kpt #: 55 total cpu time spent up to now is 381.1 secs Computing kpt #: 56 total cpu time spent up to now is 390.7 secs Computing kpt #: 57 total cpu time spent up to now is 400.2 secs Computing kpt #: 58 total cpu time spent up to now is 409.8 secs Computing kpt #: 59 total cpu time spent up to now is 419.5 secs Computing kpt #: 60 total cpu time spent up to now is 429.3 secs Computing kpt #: 61 total cpu time spent up to now is 438.9 secs Computing kpt #: 62 total cpu time spent up to now is 448.4 secs Computing kpt #: 63 total cpu time spent up to now is 456.1 secs Computing kpt #: 64 total cpu time spent up to now is 463.2 secs Computing kpt #: 65 total cpu time spent up to now is 470.3 secs Computing kpt #: 66 total cpu time spent up to now is 476.8 secs Computing kpt #: 67 total cpu time spent up to now is 483.3 secs Computing kpt #: 68 total cpu time spent up to now is 489.8 secs Computing kpt #: 69 total cpu time spent up to now is 496.2 secs Computing kpt #: 70 total cpu time spent up to now is 502.9 secs Computing kpt #: 71 total cpu time spent up to now is 509.3 secs Computing kpt #: 72 total cpu time spent up to now is 517.2 secs Computing kpt #: 73 total cpu time spent up to now is 523.6 secs Computing kpt #: 74 total cpu time spent up to now is 529.9 secs Computing kpt #: 75 total cpu time spent up to now is 536.2 secs Computing kpt #: 76 total cpu time spent up to now is 542.4 secs Computing kpt #: 77 total cpu time spent up to now is 548.6 secs Computing kpt #: 78 total cpu time spent up to now is 554.7 secs Computing kpt #: 79 total cpu time spent up to now is 560.8 secs Computing kpt #: 80 total cpu time spent up to now is 567.0 secs Computing kpt #: 81 total cpu time spent up to now is 573.2 secs Computing kpt #: 82 total cpu time spent up to now is 579.4 secs Computing kpt #: 83 total cpu time spent up to now is 585.7 secs Computing kpt #: 84 total cpu time spent up to now is 592.0 secs Computing kpt #: 85 total cpu time spent up to now is 599.2 secs Computing kpt #: 86 total cpu time spent up to now is 606.2 secs Computing kpt #: 87 total cpu time spent up to now is 613.3 secs Computing kpt #: 88 total cpu time spent up to now is 620.5 secs Computing kpt #: 89 total cpu time spent up to now is 627.7 secs Computing kpt #: 90 total cpu time spent up to now is 634.8 secs Computing kpt #: 91 total cpu time spent up to now is 642.9 secs Computing kpt #: 92 total cpu time spent up to now is 650.1 secs Computing kpt #: 93 total cpu time spent up to now is 657.3 secs Computing kpt #: 94 total cpu time spent up to now is 663.7 secs Computing kpt #: 95 total cpu time spent up to now is 669.7 secs Computing kpt #: 96 total cpu time spent up to now is 675.8 secs Computing kpt #: 97 total cpu time spent up to now is 682.0 secs Computing kpt #: 98 total cpu time spent up to now is 688.1 secs Computing kpt #: 99 total cpu time spent up to now is 694.3 secs Computing kpt #: 100 total cpu time spent up to now is 700.4 secs Computing kpt #: 101 total cpu time spent up to now is 706.5 secs Computing kpt #: 102 total cpu time spent up to now is 712.7 secs Computing kpt #: 103 total cpu time spent up to now is 718.8 secs Computing kpt #: 104 total cpu time spent up to now is 725.8 secs Computing kpt #: 105 total cpu time spent up to now is 731.9 secs Computing kpt #: 106 total cpu time spent up to now is 738.2 secs Computing kpt #: 107 total cpu time spent up to now is 744.3 secs Computing kpt #: 108 total cpu time spent up to now is 750.2 secs Computing kpt #: 109 total cpu time spent up to now is 756.3 secs Computing kpt #: 110 total cpu time spent up to now is 762.5 secs Computing kpt #: 111 total cpu time spent up to now is 768.6 secs Computing kpt #: 112 total cpu time spent up to now is 774.8 secs Computing kpt #: 113 total cpu time spent up to now is 780.9 secs Computing kpt #: 114 total cpu time spent up to now is 787.1 secs Computing kpt #: 115 total cpu time spent up to now is 793.1 secs Computing kpt #: 116 total cpu time spent up to now is 799.1 secs Computing kpt #: 117 total cpu time spent up to now is 805.0 secs Computing kpt #: 118 total cpu time spent up to now is 811.1 secs Computing kpt #: 119 total cpu time spent up to now is 817.0 secs Computing kpt #: 120 total cpu time spent up to now is 823.3 secs Computing kpt #: 121 total cpu time spent up to now is 829.3 secs Computing kpt #: 122 total cpu time spent up to now is 835.4 secs Computing kpt #: 123 total cpu time spent up to now is 841.7 secs Computing kpt #: 124 total cpu time spent up to now is 847.8 secs Computing kpt #: 125 total cpu time spent up to now is 853.8 secs Computing kpt #: 126 total cpu time spent up to now is 859.9 secs Computing kpt #: 127 total cpu time spent up to now is 866.1 secs Computing kpt #: 128 total cpu time spent up to now is 872.2 secs Computing kpt #: 129 total cpu time spent up to now is 878.5 secs Computing kpt #: 130 total cpu time spent up to now is 884.7 secs Computing kpt #: 131 total cpu time spent up to now is 890.9 secs Computing kpt #: 132 total cpu time spent up to now is 897.1 secs Computing kpt #: 133 total cpu time spent up to now is 903.3 secs Computing kpt #: 134 total cpu time spent up to now is 909.7 secs Computing kpt #: 135 total cpu time spent up to now is 915.8 secs Computing kpt #: 136 total cpu time spent up to now is 922.2 secs Computing kpt #: 137 total cpu time spent up to now is 928.6 secs Computing kpt #: 138 total cpu time spent up to now is 935.0 secs Computing kpt #: 139 total cpu time spent up to now is 942.1 secs Computing kpt #: 140 total cpu time spent up to now is 949.4 secs Computing kpt #: 141 total cpu time spent up to now is 955.8 secs Computing kpt #: 142 total cpu time spent up to now is 962.8 secs Computing kpt #: 143 total cpu time spent up to now is 970.0 secs Computing kpt #: 144 total cpu time spent up to now is 977.2 secs Computing kpt #: 145 total cpu time spent up to now is 984.3 secs Computing kpt #: 146 total cpu time spent up to now is 991.4 secs Computing kpt #: 147 total cpu time spent up to now is 998.6 secs Computing kpt #: 148 total cpu time spent up to now is 1005.7 secs Computing kpt #: 149 total cpu time spent up to now is 1012.5 secs Computing kpt #: 150 total cpu time spent up to now is 1019.6 secs Computing kpt #: 151 total cpu time spent up to now is 1026.8 secs Computing kpt #: 152 total cpu time spent up to now is 1034.1 secs Computing kpt #: 153 total cpu time spent up to now is 1041.2 secs Computing kpt #: 154 total cpu time spent up to now is 1048.4 secs Computing kpt #: 155 total cpu time spent up to now is 1055.8 secs Computing kpt #: 156 total cpu time spent up to now is 1063.0 secs Computing kpt #: 157 total cpu time spent up to now is 1070.4 secs Computing kpt #: 158 total cpu time spent up to now is 1077.8 secs Computing kpt #: 159 total cpu time spent up to now is 1084.3 secs Computing kpt #: 160 total cpu time spent up to now is 1090.8 secs Computing kpt #: 161 total cpu time spent up to now is 1097.2 secs Computing kpt #: 162 total cpu time spent up to now is 1103.8 secs Computing kpt #: 163 total cpu time spent up to now is 1110.3 secs Computing kpt #: 164 total cpu time spent up to now is 1116.8 secs Computing kpt #: 165 total cpu time spent up to now is 1123.4 secs Computing kpt #: 166 total cpu time spent up to now is 1130.1 secs Computing kpt #: 167 total cpu time spent up to now is 1137.3 secs Computing kpt #: 168 total cpu time spent up to now is 1143.8 secs Computing kpt #: 169 total cpu time spent up to now is 1150.9 secs Computing kpt #: 170 total cpu time spent up to now is 1157.3 secs Computing kpt #: 171 total cpu time spent up to now is 1164.5 secs Computing kpt #: 172 total cpu time spent up to now is 1171.6 secs Computing kpt #: 173 total cpu time spent up to now is 1178.8 secs Computing kpt #: 174 total cpu time spent up to now is 1185.7 secs Computing kpt #: 175 total cpu time spent up to now is 1191.8 secs Computing kpt #: 176 total cpu time spent up to now is 1198.7 secs Computing kpt #: 177 total cpu time spent up to now is 1205.1 secs Computing kpt #: 178 total cpu time spent up to now is 1211.4 secs Computing kpt #: 179 total cpu time spent up to now is 1217.7 secs Computing kpt #: 180 total cpu time spent up to now is 1224.2 secs Computing kpt #: 181 total cpu time spent up to now is 1230.6 secs Computing kpt #: 182 total cpu time spent up to now is 1236.9 secs Computing kpt #: 183 total cpu time spent up to now is 1244.3 secs Computing kpt #: 184 total cpu time spent up to now is 1251.4 secs Computing kpt #: 185 total cpu time spent up to now is 1258.6 secs Computing kpt #: 186 total cpu time spent up to now is 1265.7 secs Computing kpt #: 187 total cpu time spent up to now is 1272.9 secs Computing kpt #: 188 total cpu time spent up to now is 1280.0 secs Computing kpt #: 189 total cpu time spent up to now is 1287.1 secs Computing kpt #: 190 total cpu time spent up to now is 1294.8 secs Computing kpt #: 191 total cpu time spent up to now is 1302.2 secs Computing kpt #: 192 total cpu time spent up to now is 1309.2 secs Computing kpt #: 193 total cpu time spent up to now is 1316.3 secs Computing kpt #: 194 total cpu time spent up to now is 1323.4 secs Computing kpt #: 195 total cpu time spent up to now is 1330.4 secs Computing kpt #: 196 total cpu time spent up to now is 1337.4 secs Computing kpt #: 197 total cpu time spent up to now is 1343.9 secs Computing kpt #: 198 total cpu time spent up to now is 1351.0 secs Computing kpt #: 199 total cpu time spent up to now is 1357.3 secs Computing kpt #: 200 total cpu time spent up to now is 1363.5 secs Computing kpt #: 201 total cpu time spent up to now is 1369.6 secs Computing kpt #: 202 total cpu time spent up to now is 1375.7 secs Computing kpt #: 203 total cpu time spent up to now is 1381.6 secs Computing kpt #: 204 total cpu time spent up to now is 1387.8 secs Computing kpt #: 205 total cpu time spent up to now is 1393.9 secs Computing kpt #: 206 total cpu time spent up to now is 1400.5 secs Computing kpt #: 207 total cpu time spent up to now is 1406.9 secs Computing kpt #: 208 total cpu time spent up to now is 1413.0 secs Computing kpt #: 209 total cpu time spent up to now is 1419.0 secs Computing kpt #: 210 total cpu time spent up to now is 1425.5 secs Computing kpt #: 211 total cpu time spent up to now is 1431.6 secs Computing kpt #: 212 total cpu time spent up to now is 1438.6 secs Computing kpt #: 213 total cpu time spent up to now is 1445.7 secs Computing kpt #: 214 total cpu time spent up to now is 1452.7 secs Computing kpt #: 215 total cpu time spent up to now is 1459.7 secs Computing kpt #: 216 total cpu time spent up to now is 1466.7 secs Computing kpt #: 217 total cpu time spent up to now is 1473.6 secs Computing kpt #: 218 total cpu time spent up to now is 1480.8 secs Computing kpt #: 219 total cpu time spent up to now is 1490.2 secs Computing kpt #: 220 total cpu time spent up to now is 1499.6 secs Computing kpt #: 221 total cpu time spent up to now is 1511.4 secs Computing kpt #: 222 total cpu time spent up to now is 1523.0 secs Computing kpt #: 223 total cpu time spent up to now is 1530.2 secs Computing kpt #: 224 total cpu time spent up to now is 1539.9 secs Computing kpt #: 225 total cpu time spent up to now is 1546.5 secs Computing kpt #: 226 total cpu time spent up to now is 1552.7 secs Computing kpt #: 227 total cpu time spent up to now is 1558.7 secs Computing kpt #: 228 total cpu time spent up to now is 1564.9 secs Computing kpt #: 229 total cpu time spent up to now is 1571.2 secs Computing kpt #: 230 total cpu time spent up to now is 1577.4 secs Computing kpt #: 231 total cpu time spent up to now is 1587.3 secs Computing kpt #: 232 total cpu time spent up to now is 1596.9 secs Computing kpt #: 233 total cpu time spent up to now is 1609.0 secs Computing kpt #: 234 total cpu time spent up to now is 1617.8 secs Computing kpt #: 235 total cpu time spent up to now is 1626.5 secs Computing kpt #: 236 total cpu time spent up to now is 1635.6 secs Computing kpt #: 237 total cpu time spent up to now is 1645.4 secs Computing kpt #: 238 total cpu time spent up to now is 1656.0 secs Computing kpt #: 239 total cpu time spent up to now is 1667.4 secs Computing kpt #: 240 total cpu time spent up to now is 1678.1 secs Computing kpt #: 241 total cpu time spent up to now is 1687.9 secs Computing kpt #: 242 total cpu time spent up to now is 1697.7 secs Computing kpt #: 243 total cpu time spent up to now is 1707.1 secs Computing kpt #: 244 total cpu time spent up to now is 1714.3 secs Computing kpt #: 245 total cpu time spent up to now is 1720.9 secs Computing kpt #: 246 total cpu time spent up to now is 1727.6 secs Computing kpt #: 247 total cpu time spent up to now is 1737.1 secs Computing kpt #: 248 total cpu time spent up to now is 1744.5 secs Computing kpt #: 249 total cpu time spent up to now is 1751.3 secs ethr = 5.68E-09, avg # of iterations = 21.6 total cpu time spent up to now is 1751.3 secs End of band structure calculation k = 0.0000 0.0000 0.0000 ( 10635 PWs) bands (ev): ************************************************************************ ************************************************************************ -77.2816 -77.2816 -77.2757 -77.2757 -76.7329 -76.7329 -76.7264 -76.7264 -76.6259 -76.6259 -76.6258 -76.6258 -76.6257 -76.6257 -76.6256 -76.6256 -55.1207 -55.1207 -55.1089 -55.1089 -55.0935 -55.0935 -55.0814 -55.0814 -48.1774 -48.1774 -48.1567 -48.1567 -47.6512 -47.6512 -47.6469 -47.6469 -47.6233 -47.6233 -47.6217 -47.6217 -47.3648 -47.3648 -47.3417 -47.3417 -38.5693 -38.5693 -38.5151 -38.5151 -38.2745 -38.2745 -38.2160 -38.2160 -38.0763 -38.0763 -38.0676 -38.0676 -38.0567 -38.0567 -38.0345 -38.0345 -37.5961 -37.5961 -37.4510 -37.4510 -37.3387 -37.3387 -37.3020 -37.3020 -37.2688 -37.2688 -37.1303 -37.1303 -37.0889 -37.0889 -37.0461 -37.0461 -30.9470 -30.9470 -30.8738 -30.8738 -30.8731 -30.8731 -30.7967 -30.7967 -23.7281 -23.7281 -23.6281 -23.6281 -23.5278 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************************************************************************ ************************************************************************ -77.2816 -77.2816 -77.2756 -77.2756 -76.7329 -76.7329 -76.7264 -76.7264 -76.6259 -76.6259 -76.6258 -76.6258 -76.6257 -76.6257 -76.6256 -76.6256 -55.1204 -55.1204 -55.1087 -55.1087 -55.0935 -55.0935 -55.0814 -55.0814 -48.1774 -48.1774 -48.1567 -48.1567 -47.6511 -47.6511 -47.6468 -47.6468 -47.6232 -47.6232 -47.6216 -47.6216 -47.3649 -47.3649 -47.3418 -47.3418 -38.5692 -38.5692 -38.5151 -38.5151 -38.2742 -38.2742 -38.2158 -38.2158 -38.0763 -38.0763 -38.0673 -38.0673 -38.0566 -38.0566 -38.0340 -38.0340 -37.5960 -37.5960 -37.4511 -37.4511 -37.3387 -37.3387 -37.3022 -37.3022 -37.2689 -37.2689 -37.1306 -37.1306 -37.0892 -37.0892 -37.0465 -37.0465 -30.9469 -30.9469 -30.8738 -30.8738 -30.8730 -30.8730 -30.7967 -30.7967 -23.7279 -23.7279 -23.6280 -23.6280 -23.5278 -23.5278 -23.4053 -23.4053 -22.7530 -22.7530 -22.7261 -22.7261 -22.4421 -22.4421 -22.4084 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-77.2816 -77.2816 -77.2756 -77.2756 -76.7327 -76.7327 -76.7263 -76.7263 -76.6261 -76.6261 -76.6259 -76.6259 -76.6259 -76.6259 -76.6256 -76.6256 -55.1205 -55.1205 -55.1088 -55.1088 -55.0935 -55.0935 -55.0815 -55.0815 -48.1774 -48.1774 -48.1567 -48.1567 -47.6508 -47.6508 -47.6465 -47.6465 -47.6231 -47.6231 -47.6214 -47.6214 -47.3653 -47.3653 -47.3422 -47.3422 -38.5688 -38.5688 -38.5154 -38.5154 -38.2733 -38.2733 -38.2154 -38.2154 -38.0764 -38.0764 -38.0668 -38.0668 -38.0565 -38.0565 -38.0328 -38.0328 -37.5958 -37.5958 -37.4515 -37.4515 -37.3390 -37.3390 -37.3026 -37.3026 -37.2695 -37.2695 -37.1314 -37.1314 -37.0902 -37.0902 -37.0479 -37.0479 -30.9467 -30.9467 -30.8738 -30.8738 -30.8730 -30.8730 -30.7969 -30.7969 -23.7277 -23.7277 -23.6284 -23.6284 -23.5275 -23.5275 -23.4057 -23.4057 -22.7525 -22.7525 -22.7254 -22.7254 -22.4428 -22.4428 -22.4089 -22.4089 -11.8277 -11.8277 -10.2715 -10.2715 -8.9114 -8.9114 -8.5708 -8.5708 -7.9601 -7.9601 -7.1093 -7.1093 -7.0784 -7.0784 -7.0404 -7.0404 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-55.1204 -55.1204 -55.1087 -55.1087 -55.0936 -55.0936 -55.0815 -55.0815 -48.1774 -48.1774 -48.1567 -48.1567 -47.6504 -47.6504 -47.6461 -47.6461 -47.6227 -47.6227 -47.6210 -47.6210 -47.3659 -47.3659 -47.3428 -47.3428 -38.5681 -38.5681 -38.5159 -38.5159 -38.2717 -38.2717 -38.2147 -38.2147 -38.0764 -38.0764 -38.0657 -38.0657 -38.0563 -38.0563 -38.0308 -38.0308 -37.5954 -37.5954 -37.4522 -37.4522 -37.3393 -37.3393 -37.3032 -37.3032 -37.2705 -37.2705 -37.1327 -37.1327 -37.0918 -37.0918 -37.0501 -37.0501 -30.9464 -30.9464 -30.8739 -30.8739 -30.8728 -30.8728 -30.7972 -30.7972 -23.7273 -23.7273 -23.6286 -23.6286 -23.5272 -23.5272 -23.4063 -23.4063 -22.7516 -22.7516 -22.7243 -22.7243 -22.4438 -22.4438 -22.4095 -22.4095 -11.8151 -11.8151 -10.2595 -10.2595 -8.9011 -8.9011 -8.5659 -8.5659 -7.9528 -7.9528 -7.1095 -7.1095 -7.0723 -7.0723 -7.0372 -7.0372 -6.8034 -6.8034 -6.6956 -6.6956 -6.5004 -6.5004 -6.2804 -6.2804 -6.1508 -6.1508 -6.0110 -6.0110 -5.4852 -5.4852 -5.3727 -5.3727 -5.0408 -5.0408 -4.9861 -4.9861 -4.7134 -4.7134 -4.4047 -4.4047 -4.3840 -4.3840 -4.3187 -4.3187 -4.1164 -4.1164 -4.0379 -4.0379 -3.8542 -3.8542 -3.8204 -3.8204 -3.0560 -3.0560 -2.7720 -2.7720 -2.4542 -2.4542 -2.3919 -2.3919 -1.8624 -1.8624 -1.8024 -1.8024 -1.6480 -1.6480 -1.4911 -1.4911 -1.4640 -1.4640 -1.4444 -1.4444 -1.1170 -1.1170 -1.0123 -1.0123 -0.9648 -0.9648 -0.8136 -0.8136 -0.6292 -0.6292 -0.5303 -0.5303 -0.1909 -0.1909 -0.1505 -0.1505 0.0272 0.0272 0.1039 0.1039 0.2557 0.2557 0.4274 0.4274 1.5564 1.5564 1.6253 1.6253 k = 0.0588 0.0340-0.0000 ( 10613 PWs) bands (ev): ************************************************************************ ************************************************************************ -77.2816 -77.2816 -77.2757 -77.2757 -76.7321 -76.7321 -76.7257 -76.7257 -76.6266 -76.6266 -76.6265 -76.6265 -76.6258 -76.6258 -76.6257 -76.6257 -55.1203 -55.1203 -55.1087 -55.1087 -55.0937 -55.0937 -55.0815 -55.0815 -48.1775 -48.1775 -48.1567 -48.1567 -47.6498 -47.6498 -47.6455 -47.6455 -47.6223 -47.6223 -47.6205 -47.6205 -47.3668 -47.3668 -47.3437 -47.3437 -38.5671 -38.5671 -38.5165 -38.5165 -38.2696 -38.2696 -38.2136 -38.2136 -38.0765 -38.0765 -38.0643 -38.0643 -38.0560 -38.0560 -38.0281 -38.0281 -37.5949 -37.5949 -37.4531 -37.4531 -37.3398 -37.3398 -37.3042 -37.3042 -37.2719 -37.2719 -37.1346 -37.1346 -37.0941 -37.0941 -37.0531 -37.0531 -30.9460 -30.9460 -30.8740 -30.8740 -30.8726 -30.8726 -30.7975 -30.7975 -23.7268 -23.7268 -23.6290 -23.6290 -23.5269 -23.5269 -23.4071 -23.4071 -22.7505 -22.7505 -22.7228 -22.7228 -22.4453 -22.4453 -22.4105 -22.4105 -11.7976 -11.7976 -10.2429 -10.2429 -8.8867 -8.8867 -8.5592 -8.5592 -7.9426 -7.9426 -7.1102 -7.1102 -7.0639 -7.0639 -7.0323 -7.0323 -6.8046 -6.8046 -6.7008 -6.7008 -6.4990 -6.4990 -6.2777 -6.2777 -6.1511 -6.1511 -5.9924 -5.9924 -5.4866 -5.4866 -5.3741 -5.3741 -5.0377 -5.0377 -4.9810 -4.9810 -4.7032 -4.7032 -4.4118 -4.4118 -4.3833 -4.3833 -4.3200 -4.3200 -4.1164 -4.1164 -4.0511 -4.0511 -3.8610 -3.8610 -3.8258 -3.8258 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(ev): ************************************************************************ ************************************************************************ -77.2813 -77.2813 -77.2758 -77.2758 -76.7011 -76.7011 -76.6973 -76.6973 -76.6582 -76.6582 -76.6560 -76.6560 -76.6259 -76.6259 -76.6259 -76.6259 -55.1131 -55.1131 -55.1027 -55.1027 -55.1013 -55.1013 -55.0899 -55.0899 -48.1809 -48.1809 -48.1561 -48.1561 -47.6344 -47.6344 -47.6308 -47.6308 -47.5486 -47.5486 -47.5406 -47.5406 -47.4439 -47.4439 -47.4250 -47.4250 -38.5539 -38.5539 -38.5018 -38.5018 -38.2255 -38.2255 -38.1232 -38.1232 -38.0623 -38.0623 -37.9870 -37.9870 -37.8308 -37.8308 -37.7765 -37.7765 -37.6126 -37.6126 -37.5626 -37.5626 -37.4793 -37.4793 -37.4393 -37.4393 -37.3937 -37.3937 -37.2919 -37.2919 -37.2489 -37.2489 -37.1126 -37.1126 -30.9169 -30.9169 -30.8916 -30.8916 -30.8517 -30.8517 -30.8261 -30.8261 -23.6928 -23.6928 -23.6611 -23.6611 -23.5053 -23.5053 -23.4696 -23.4696 -22.6606 -22.6606 -22.6052 -22.6052 -22.5562 -22.5562 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1.0869 1.2204 1.2204 1.4672 1.4672 k = 0.4917 0.3031-0.0000 ( 10674 PWs) bands (ev): ************************************************************************ ************************************************************************ -77.2812 -77.2812 -77.2758 -77.2758 -76.6976 -76.6976 -76.6942 -76.6942 -76.6616 -76.6616 -76.6591 -76.6591 -76.6260 -76.6260 -76.6259 -76.6259 -55.1123 -55.1123 -55.1036 -55.1036 -55.1003 -55.1003 -55.0907 -55.0907 -48.1811 -48.1811 -48.1561 -48.1561 -47.6340 -47.6340 -47.6305 -47.6305 -47.5386 -47.5386 -47.5318 -47.5318 -47.4523 -47.4523 -47.4344 -47.4344 -38.5550 -38.5550 -38.4990 -38.4990 -38.2241 -38.2241 -38.1210 -38.1210 -38.0622 -38.0622 -37.9791 -37.9791 -37.7871 -37.7871 -37.7106 -37.7106 -37.6726 -37.6726 -37.5946 -37.5946 -37.4848 -37.4848 -37.4455 -37.4455 -37.4128 -37.4128 -37.2950 -37.2950 -37.2543 -37.2543 -37.1135 -37.1135 -30.9139 -30.9139 -30.8938 -30.8938 -30.8492 -30.8492 -30.8291 -30.8291 -23.6894 -23.6894 -23.6644 -23.6644 -23.5019 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************************************************************************ ************************************************************************ -77.2812 -77.2812 -77.2758 -77.2758 -76.6975 -76.6975 -76.6941 -76.6941 -76.6618 -76.6618 -76.6592 -76.6592 -76.6260 -76.6260 -76.6258 -76.6258 -55.1123 -55.1123 -55.1035 -55.1035 -55.1004 -55.1004 -55.0907 -55.0907 -48.1811 -48.1811 -48.1561 -48.1561 -47.6340 -47.6340 -47.6305 -47.6305 -47.5383 -47.5383 -47.5314 -47.5314 -47.4526 -47.4526 -47.4348 -47.4348 -38.5549 -38.5549 -38.4992 -38.4992 -38.2240 -38.2240 -38.1198 -38.1198 -38.0622 -38.0622 -37.9793 -37.9793 -37.7864 -37.7864 -37.7122 -37.7122 -37.6714 -37.6714 -37.5953 -37.5953 -37.4841 -37.4841 -37.4458 -37.4458 -37.4121 -37.4121 -37.2969 -37.2969 -37.2535 -37.2535 -37.1145 -37.1145 -30.9138 -30.9138 -30.8939 -30.8939 -30.8491 -30.8491 -30.8291 -30.8291 -23.6894 -23.6894 -23.6643 -23.6643 -23.5020 -23.5020 -23.4752 -23.4752 -22.6505 -22.6505 -22.5924 -22.5924 -22.5670 -22.5670 -22.5087 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************************************************************************ ************************************************************************ -77.2812 -77.2812 -77.2758 -77.2758 -76.6938 -76.6938 -76.6909 -76.6909 -76.6654 -76.6654 -76.6624 -76.6624 -76.6260 -76.6260 -76.6258 -76.6258 -55.1111 -55.1111 -55.1041 -55.1041 -55.0993 -55.0993 -55.0916 -55.0916 -48.1812 -48.1812 -48.1560 -48.1560 -47.6336 -47.6336 -47.6291 -47.6291 -47.5303 -47.5303 -47.5216 -47.5216 -47.4616 -47.4616 -47.4439 -47.4439 -38.5523 -38.5523 -38.5030 -38.5030 -38.2219 -38.2219 -38.0908 -38.0908 -38.0618 -38.0618 -37.9827 -37.9827 -37.7706 -37.7706 -37.7320 -37.7320 -37.6606 -37.6606 -37.6091 -37.6091 -37.4709 -37.4709 -37.4484 -37.4484 -37.4040 -37.4040 -37.3332 -37.3332 -37.2428 -37.2428 -37.1350 -37.1350 -30.9114 -30.9114 -30.8954 -30.8954 -30.8471 -30.8471 -30.8312 -30.8312 -23.6903 -23.6903 -23.6628 -23.6628 -23.5053 -23.5053 -23.4737 -23.4737 -22.6426 -22.6426 -22.5868 -22.5868 -22.5714 -22.5714 -22.5153 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************************************************************************ ************************************************************************ -77.2812 -77.2812 -77.2758 -77.2758 -76.6863 -76.6863 -76.6848 -76.6848 -76.6729 -76.6729 -76.6686 -76.6686 -76.6260 -76.6260 -76.6259 -76.6259 -55.1089 -55.1089 -55.1060 -55.1060 -55.0970 -55.0970 -55.0938 -55.0938 -48.1814 -48.1814 -48.1560 -48.1560 -47.6331 -47.6331 -47.6278 -47.6278 -47.5121 -47.5121 -47.5023 -47.5023 -47.4805 -47.4805 -47.4627 -47.4627 -38.5502 -38.5502 -38.5058 -38.5058 -38.2193 -38.2193 -38.0640 -38.0640 -38.0505 -38.0505 -37.9842 -37.9842 -37.7496 -37.7496 -37.7269 -37.7269 -37.6797 -37.6797 -37.6237 -37.6237 -37.4546 -37.4546 -37.4374 -37.4374 -37.4054 -37.4054 -37.3821 -37.3821 -37.2354 -37.2354 -37.1612 -37.1612 -30.9069 -30.9069 -30.8992 -30.8992 -30.8433 -30.8433 -30.8354 -30.8354 -23.6913 -23.6913 -23.6619 -23.6619 -23.5087 -23.5087 -23.4731 -23.4731 -22.6268 -22.6268 -22.5958 -22.5958 -22.5602 -22.5602 -22.5317 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1.6176 1.6176 1.6461 1.6461 k = 0.3248 0.5625-0.0000 ( 10636 PWs) bands (ev): ************************************************************************ ************************************************************************ -77.2811 -77.2811 -77.2757 -77.2757 -76.6829 -76.6829 -76.6827 -76.6827 -76.6763 -76.6763 -76.6706 -76.6706 -76.6260 -76.6260 -76.6259 -76.6259 -55.1078 -55.1078 -55.1070 -55.1070 -55.0958 -55.0958 -55.0949 -55.0949 -48.1815 -48.1815 -48.1560 -48.1560 -47.6329 -47.6329 -47.6276 -47.6276 -47.5024 -47.5024 -47.4968 -47.4968 -47.4881 -47.4881 -47.4702 -47.4702 -38.5501 -38.5501 -38.5060 -38.5060 -38.2187 -38.2187 -38.0636 -38.0636 -38.0443 -38.0443 -37.9832 -37.9832 -37.7401 -37.7401 -37.7209 -37.7209 -37.6911 -37.6911 -37.6289 -37.6289 -37.4523 -37.4523 -37.4306 -37.4306 -37.4042 -37.4042 -37.3980 -37.3980 -37.2346 -37.2346 -37.1658 -37.1658 -30.9048 -30.9048 -30.9010 -30.9010 -30.8415 -30.8415 -30.8373 -30.8373 -23.6912 -23.6912 -23.6618 -23.6618 -23.5091 -23.5091 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(ev): ************************************************************************ ************************************************************************ -77.2812 -77.2812 -77.2758 -77.2758 -76.6944 -76.6944 -76.6915 -76.6915 -76.6648 -76.6648 -76.6620 -76.6620 -76.6260 -76.6260 -76.6259 -76.6259 -55.1111 -55.1111 -55.1038 -55.1038 -55.0994 -55.0994 -55.0918 -55.0918 -48.1812 -48.1812 -48.1560 -48.1560 -47.6336 -47.6336 -47.6285 -47.6285 -47.5337 -47.5337 -47.5226 -47.5226 -47.4605 -47.4605 -47.4417 -47.4417 -38.5493 -38.5493 -38.5080 -38.5080 -38.2214 -38.2214 -38.0641 -38.0641 -38.0636 -38.0636 -37.9963 -37.9963 -37.8145 -37.8145 -37.7659 -37.7659 -37.6220 -37.6220 -37.5877 -37.5877 -37.4620 -37.4620 -37.4356 -37.4356 -37.3768 -37.3768 -37.3673 -37.3673 -37.2309 -37.2309 -37.1530 -37.1530 -30.9125 -30.9125 -30.8945 -30.8945 -30.8485 -30.8485 -30.8299 -30.8299 -23.6933 -23.6933 -23.6602 -23.6602 -23.5095 -23.5095 -23.4695 -23.4695 -22.6463 -22.6463 -22.5915 -22.5915 -22.5681 -22.5681 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0.5000 0.2887 0.3055 ( 10644 PWs) bands (ev): ************************************************************************ ************************************************************************ -77.2785 -77.2785 -77.2785 -77.2785 -76.6959 -76.6959 -76.6959 -76.6959 -76.6604 -76.6604 -76.6604 -76.6604 -76.6259 -76.6259 -76.6259 -76.6259 -55.1093 -55.1093 -55.1093 -55.1093 -55.0939 -55.0939 -55.0939 -55.0939 -48.1688 -48.1688 -48.1688 -48.1688 -47.6322 -47.6322 -47.6322 -47.6322 -47.5346 -47.5346 -47.5346 -47.5346 -47.4437 -47.4437 -47.4437 -47.4437 -38.5276 -38.5276 -38.5276 -38.5276 -38.1633 -38.1633 -38.1633 -38.1633 -38.0407 -38.0407 -38.0407 -38.0407 -37.7611 -37.7611 -37.7611 -37.7611 -37.6268 -37.6268 -37.6268 -37.6268 -37.4397 -37.4397 -37.4397 -37.4397 -37.3673 -37.3673 -37.3673 -37.3673 -37.1787 -37.1787 -37.1787 -37.1787 -30.9049 -30.9049 -30.9049 -30.9049 -30.8377 -30.8377 -30.8377 -30.8377 -23.6738 -23.6738 -23.6738 -23.6738 -23.4914 -23.4914 -23.4914 -23.4914 -22.6297 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0.4500 0.3753 0.3055 ( 10672 PWs) bands (ev): ************************************************************************ ************************************************************************ -77.2785 -77.2785 -77.2785 -77.2785 -76.6944 -76.6944 -76.6943 -76.6943 -76.6620 -76.6620 -76.6620 -76.6620 -76.6259 -76.6259 -76.6259 -76.6259 -55.1093 -55.1093 -55.1093 -55.1093 -55.0944 -55.0944 -55.0944 -55.0944 -48.1690 -48.1690 -48.1687 -48.1687 -47.6331 -47.6331 -47.6305 -47.6305 -47.5315 -47.5315 -47.5293 -47.5293 -47.4484 -47.4484 -47.4476 -47.4476 -38.5318 -38.5318 -38.5234 -38.5234 -38.1612 -38.1612 -38.1594 -38.1594 -38.0483 -38.0483 -38.0244 -38.0244 -37.7633 -37.7633 -37.7557 -37.7557 -37.6335 -37.6335 -37.6264 -37.6264 -37.4499 -37.4499 -37.4342 -37.4342 -37.3769 -37.3769 -37.3484 -37.3484 -37.1961 -37.1961 -37.1821 -37.1821 -30.9054 -30.9054 -30.9038 -30.9038 -30.8389 -30.8389 -30.8375 -30.8375 -23.6808 -23.6808 -23.6670 -23.6670 -23.5005 -23.5005 -23.4843 -23.4843 -22.6287 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(ev): ************************************************************************ ************************************************************************ -77.2785 -77.2785 -77.2785 -77.2785 -76.6887 -76.6887 -76.6887 -76.6887 -76.6677 -76.6677 -76.6676 -76.6676 -76.6260 -76.6260 -76.6259 -76.6259 -55.1085 -55.1085 -55.1084 -55.1084 -55.0950 -55.0950 -55.0950 -55.0950 -48.1692 -48.1692 -48.1687 -48.1687 -47.6331 -47.6331 -47.6284 -47.6284 -47.5171 -47.5171 -47.5131 -47.5131 -47.4642 -47.4642 -47.4627 -47.4627 -38.5350 -38.5350 -38.5200 -38.5200 -38.1561 -38.1561 -38.1506 -38.1506 -38.0461 -38.0461 -38.0003 -38.0003 -37.7516 -37.7516 -37.7423 -37.7423 -37.6537 -37.6537 -37.6397 -37.6397 -37.4553 -37.4553 -37.4413 -37.4413 -37.3747 -37.3747 -37.3238 -37.3238 -37.2356 -37.2356 -37.2002 -37.2002 -30.9050 -30.9050 -30.9019 -30.9019 -30.8406 -30.8406 -30.8378 -30.8378 -23.6865 -23.6865 -23.6607 -23.6607 -23.5093 -23.5093 -23.4791 -23.4791 -22.6210 -22.6210 -22.6135 -22.6135 -22.5455 -22.5455 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1.1664 1.4197 1.4197 1.4306 1.4306 k = 0.3417 0.5629 0.3055 ( 10656 PWs) bands (ev): ************************************************************************ ************************************************************************ -77.2785 -77.2785 -77.2785 -77.2785 -76.6828 -76.6828 -76.6827 -76.6827 -76.6736 -76.6736 -76.6735 -76.6735 -76.6261 -76.6261 -76.6259 -76.6259 -55.1079 -55.1079 -55.1079 -55.1079 -55.0955 -55.0955 -55.0955 -55.0955 -48.1693 -48.1693 -48.1687 -48.1687 -47.6329 -47.6329 -47.6276 -47.6276 -47.4992 -47.4992 -47.4919 -47.4919 -47.4836 -47.4836 -47.4824 -47.4824 -38.5358 -38.5358 -38.5189 -38.5189 -38.1540 -38.1540 -38.1470 -38.1470 -38.0414 -38.0414 -37.9888 -37.9888 -37.7217 -37.7217 -37.7155 -37.7155 -37.6919 -37.6919 -37.6618 -37.6618 -37.4545 -37.4545 -37.4472 -37.4472 -37.3732 -37.3732 -37.3114 -37.3114 -37.2599 -37.2599 -37.2097 -37.2097 -30.9045 -30.9045 -30.9008 -30.9008 -30.8415 -30.8415 -30.8382 -30.8382 -23.6882 -23.6882 -23.6583 -23.6583 -23.5127 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************************************************************************ ************************************************************************ -77.2785 -77.2785 -77.2785 -77.2785 -76.6825 -76.6825 -76.6825 -76.6825 -76.6739 -76.6739 -76.6738 -76.6738 -76.6260 -76.6260 -76.6259 -76.6259 -55.1079 -55.1079 -55.1079 -55.1079 -55.0955 -55.0955 -55.0955 -55.0955 -48.1693 -48.1693 -48.1687 -48.1687 -47.6329 -47.6329 -47.6275 -47.6275 -47.4981 -47.4981 -47.4886 -47.4886 -47.4869 -47.4869 -47.4835 -47.4835 -38.5358 -38.5358 -38.5188 -38.5188 -38.1540 -38.1540 -38.1470 -38.1470 -38.0412 -38.0412 -37.9886 -37.9886 -37.7206 -37.7206 -37.7109 -37.7109 -37.6965 -37.6965 -37.6629 -37.6629 -37.4544 -37.4544 -37.4473 -37.4473 -37.3732 -37.3732 -37.3112 -37.3112 -37.2605 -37.2605 -37.2099 -37.2099 -30.9045 -30.9045 -30.9008 -30.9008 -30.8415 -30.8415 -30.8382 -30.8382 -23.6883 -23.6883 -23.6583 -23.6583 -23.5128 -23.5128 -23.4777 -23.4777 -22.6149 -22.6149 -22.6042 -22.6042 -22.5544 -22.5544 -22.5404 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1.4662 1.4662 1.4824 1.4824 k = 0.2906 0.5033 0.3055 ( 10670 PWs) bands (ev): ************************************************************************ ************************************************************************ -77.2785 -77.2785 -77.2785 -77.2785 -76.6878 -76.6878 -76.6878 -76.6878 -76.6686 -76.6686 -76.6685 -76.6685 -76.6261 -76.6261 -76.6259 -76.6259 -55.1084 -55.1084 -55.1083 -55.1083 -55.0952 -55.0952 -55.0952 -55.0952 -48.1692 -48.1692 -48.1687 -48.1687 -47.6331 -47.6331 -47.6280 -47.6280 -47.5150 -47.5150 -47.5106 -47.5106 -47.4666 -47.4666 -47.4651 -47.4651 -38.5356 -38.5356 -38.5195 -38.5195 -38.1549 -38.1549 -38.1484 -38.1484 -38.0457 -38.0457 -37.9947 -37.9947 -37.7638 -37.7638 -37.7516 -37.7516 -37.6450 -37.6450 -37.6315 -37.6315 -37.4557 -37.4557 -37.4425 -37.4425 -37.3721 -37.3721 -37.3115 -37.3115 -37.2502 -37.2502 -37.2052 -37.2052 -30.9051 -30.9051 -30.9017 -30.9017 -30.8408 -30.8408 -30.8378 -30.8378 -23.6877 -23.6877 -23.6598 -23.6598 -23.5108 -23.5108 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-1.5623 -1.5623 -1.5248 -1.5248 -1.2531 -1.2531 -0.7527 -0.7527 -0.6121 -0.6121 0.1963 0.1963 0.3227 0.3227 0.4825 0.4825 0.5304 0.5304 1.0403 1.0403 1.0984 1.0984 1.4155 1.4155 1.4881 1.4881 k = 0.3333 0.5774 0.2376 ( 10680 PWs) bands (ev): ************************************************************************ ************************************************************************ -77.2794 -77.2794 -77.2776 -77.2776 -76.6825 -76.6825 -76.6825 -76.6825 -76.6748 -76.6748 -76.6728 -76.6728 -76.6261 -76.6261 -76.6259 -76.6259 -55.1081 -55.1081 -55.1081 -55.1081 -55.0957 -55.0957 -55.0956 -55.0956 -48.1734 -48.1734 -48.1646 -48.1646 -47.6330 -47.6330 -47.6276 -47.6276 -47.4981 -47.4981 -47.4904 -47.4904 -47.4886 -47.4886 -47.4801 -47.4801 -38.5385 -38.5385 -38.5164 -38.5164 -38.1755 -38.1755 -38.1234 -38.1234 -38.0416 -38.0416 -37.9879 -37.9879 -37.7227 -37.7227 -37.7127 -37.7127 -37.6958 -37.6958 -37.6589 -37.6589 -37.4544 -37.4544 -37.4466 -37.4466 -37.3777 -37.3777 -37.3223 -37.3223 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1.1245 1.4130 1.4130 1.4722 1.4722 k = 0.3333 0.5774 0.2546 ( 10653 PWs) bands (ev): ************************************************************************ ************************************************************************ -77.2791 -77.2791 -77.2778 -77.2778 -76.6825 -76.6825 -76.6825 -76.6825 -76.6746 -76.6746 -76.6731 -76.6731 -76.6260 -76.6260 -76.6259 -76.6259 -55.1079 -55.1079 -55.1079 -55.1079 -55.0954 -55.0954 -55.0954 -55.0954 -48.1723 -48.1723 -48.1657 -48.1657 -47.6329 -47.6329 -47.6275 -47.6275 -47.4981 -47.4981 -47.4893 -47.4893 -47.4886 -47.4886 -47.4812 -47.4812 -38.5374 -38.5374 -38.5174 -38.5174 -38.1697 -38.1697 -38.1301 -38.1301 -38.0414 -38.0414 -37.9882 -37.9882 -37.7218 -37.7218 -37.7119 -37.7119 -37.6961 -37.6961 -37.6606 -37.6606 -37.4544 -37.4544 -37.4469 -37.4469 -37.3758 -37.3758 -37.3176 -37.3176 -37.2583 -37.2583 -37.2054 -37.2054 -30.9045 -30.9045 -30.9009 -30.9009 -30.8415 -30.8415 -30.8381 -30.8381 -23.6886 -23.6886 -23.6587 -23.6587 -23.5126 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************************************************************************ ************************************************************************ -77.2789 -77.2789 -77.2780 -77.2780 -76.6825 -76.6825 -76.6825 -76.6825 -76.6743 -76.6743 -76.6733 -76.6733 -76.6260 -76.6260 -76.6259 -76.6259 -55.1079 -55.1079 -55.1079 -55.1079 -55.0955 -55.0955 -55.0955 -55.0955 -48.1712 -48.1712 -48.1668 -48.1668 -47.6329 -47.6329 -47.6275 -47.6275 -47.4981 -47.4981 -47.4886 -47.4886 -47.4882 -47.4882 -47.4822 -47.4822 -38.5365 -38.5365 -38.5181 -38.5181 -38.1637 -38.1637 -38.1367 -38.1367 -38.0413 -38.0413 -37.9884 -37.9884 -37.7211 -37.7211 -37.7113 -37.7113 -37.6963 -37.6963 -37.6619 -37.6619 -37.4544 -37.4544 -37.4471 -37.4471 -37.3744 -37.3744 -37.3141 -37.3141 -37.2595 -37.2595 -37.2078 -37.2078 -30.9045 -30.9045 -30.9008 -30.9008 -30.8415 -30.8415 -30.8382 -30.8382 -23.6884 -23.6884 -23.6584 -23.6584 -23.5126 -23.5126 -23.4776 -23.4776 -22.6150 -22.6150 -22.6040 -22.6040 -22.5540 -22.5540 -22.5404 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-5.0437 -4.9130 -4.9130 -4.7285 -4.7285 -4.6983 -4.6983 -4.4866 -4.4866 -4.3954 -4.3954 -4.3178 -4.3178 -4.2869 -4.2869 -3.9081 -3.9081 -3.7172 -3.7172 -3.5862 -3.5862 -3.4528 -3.4528 -2.8416 -2.8416 -2.7712 -2.7712 -2.7297 -2.7297 -2.6980 -2.6980 -2.4925 -2.4925 -2.2737 -2.2737 -1.9489 -1.9489 -1.5506 -1.5506 -1.5170 -1.5170 -1.1876 -1.1876 -0.8106 -0.8106 -0.6898 -0.6898 0.2054 0.2054 0.3296 0.3296 0.5089 0.5089 0.5468 0.5468 1.1031 1.1031 1.1894 1.1894 1.4163 1.4163 1.4319 1.4319 Writing output data file Re2W.save init_run : 1.01s CPU 1.12s WALL ( 1 calls) electrons : 1736.72s CPU 1748.43s WALL ( 1 calls) Called by init_run: wfcinit : 0.00s CPU 0.01s WALL ( 1 calls) potinit : 0.04s CPU 0.07s WALL ( 1 calls) Called by electrons: c_bands : 1736.69s CPU 1748.40s WALL ( 1 calls) v_of_rho : 0.01s CPU 0.01s WALL ( 1 calls) v_h : 0.00s CPU 0.00s WALL ( 1 calls) v_xc : 0.01s CPU 0.01s WALL ( 1 calls) newd : 0.17s CPU 0.19s WALL ( 1 calls) Called by c_bands: init_us_2 : 0.05s CPU 0.17s WALL ( 249 calls) cegterg : 1621.70s CPU 1631.50s WALL ( 382 calls) Called by sum_band: Called by *egterg: h_psi : 842.89s CPU 852.32s WALL ( 6014 calls) s_psi : 90.32s CPU 90.21s WALL ( 6014 calls) g_psi : 1.02s CPU 1.07s WALL ( 5383 calls) cdiaghg : 580.94s CPU 582.28s WALL ( 5632 calls) cegterg:over : 91.16s CPU 91.30s WALL ( 5383 calls) cegterg:upda : 53.96s CPU 53.74s WALL ( 5383 calls) cegterg:last : 46.18s CPU 46.15s WALL ( 1129 calls) cdiaghg:chol : 26.94s CPU 27.10s WALL ( 5632 calls) cdiaghg:inve : 23.27s CPU 23.18s WALL ( 5632 calls) cdiaghg:para : 46.08s CPU 46.32s WALL ( 11264 calls) Called by h_psi: h_psi:vloc : 708.64s CPU 717.94s WALL ( 6014 calls) h_psi:vnl : 132.90s CPU 133.01s WALL ( 6014 calls) add_vuspsi : 70.12s CPU 70.07s WALL ( 6014 calls) General routines calbec : 62.75s CPU 62.92s WALL ( 6014 calls) fft : 0.02s CPU 0.02s WALL ( 19 calls) ffts : 0.00s CPU 0.00s WALL ( 4 calls) fftw : 686.62s CPU 695.54s WALL ( 2671340 calls) interpolate : 0.00s CPU 0.00s WALL ( 4 calls) davcio : 0.25s CPU 0.91s WALL ( 498 calls) Parallel routines fft_scatter : 457.65s CPU 464.14s WALL ( 2671363 calls) PWSCF : 31m29.48s CPU 32m21.67s WALL This run was terminated on: 10: 9:34 1Feb2017 =------------------------------------------------------------------------------= JOB DONE. =------------------------------------------------------------------------------=