Program PWSCF v.5.3.0 (svn rev. 11974) starts on 5Jan2017 at 17:15:44 This program is part of the open-source Quantum ESPRESSO suite for quantum simulation of materials; please cite "P. Giannozzi et al., J. Phys.:Condens. Matter 21 395502 (2009); URL http://www.quantum-espresso.org", in publications or presentations arising from this work. More details at http://www.quantum-espresso.org/quote Parallel version (MPI), running on 36 processors R & G space division: proc/nbgrp/npool/nimage = 36 Waiting for input... Reading input from standard input Current dimensions of program PWSCF are: Max number of different atomic species (ntypx) = 10 Max number of k-points (npk) = 40000 Max angular momentum in pseudopotentials (lmaxx) = 3 Subspace diagonalization in iterative solution of the eigenvalue problem: one sub-group per k-point group (pool) will be used scalapack distributed-memory algorithm (size of sub-group: 4* 4 procs) Parallelization info -------------------- sticks: dense smooth PW G-vecs: dense smooth PW Min 35 35 10 1345 1345 202 Max 36 36 11 1352 1352 207 Sum 1285 1285 361 48489 48489 7291 bravais-lattice index = 14 lattice parameter (alat) = 7.6156 a.u. unit-cell volume = 502.1031 (a.u.)^3 number of atoms/cell = 6 number of atomic types = 3 number of electrons = 72.00 number of Kohn-Sham states= 86 kinetic-energy cutoff = 80.0000 Ry charge density cutoff = 320.0000 Ry convergence threshold = 1.0E-08 mixing beta = 0.7000 number of iterations used = 8 plain mixing Exchange-correlation = PBE ( 1 4 3 4 0 0) Non magnetic calculation with spin-orbit celldm(1)= 7.615596 celldm(2)= 1.000000 celldm(3)= 1.312655 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 1.312655 ) 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 0.761815 ) PseudoPot. # 1 for Mn read from file: /users/gautes/Pseudo/Mn.rel-pbe-oncvpsp.UPF MD5 check sum: d838f0974ec4eb0180564ac5264e0bcc Pseudo is Norm-conserving, Zval = 15.0 Generated using ONCVPSP code by D. R. Hamann Using radial grid of 1464 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 PseudoPot. # 2 for Co read from file: /users/gautes/Pseudo/Co.rel-pbe-oncvpsp.UPF MD5 check sum: 638ceb3e57836b9ea4bada7149e48805 Pseudo is Norm-conserving, Zval = 17.0 Generated using ONCVPSP code by D. R. Hamann Using radial grid of 1388 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 PseudoPot. # 3 for Si read from file: /users/gautes/Pseudo/Si.rel-pbe-n-rrkjus_psl.1.0.0.UPF MD5 check sum: b835890840a210e39275f4497a2439d5 Pseudo is Ultrasoft + core correction, Zval = 4.0 Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9656 Using radial grid of 1141 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 Mn 15.00 54.93800 Mn( 1.00) Co 17.00 58.93320 Co( 1.00) Si 4.00 28.08550 Si( 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 ) ( 0.6563275 ) 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 ) ( 0.6563275 ) 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 ) ( 0.6563275 ) 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 ) ( 0.6563275 ) 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 ) ( 0.6563275 ) 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 ) ( 0.6563275 ) 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 ) ( 0.6563275 ) 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 ) ( 0.6563275 ) 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 ) ( 0.6563275 ) 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 ) ( 0.6563275 ) 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 ) ( 0.6563275 ) 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 ) ( 0.6563275 ) 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= 30 Fermi-Dirac smearing, width (Ry)= 0.0010 cart. coord. in units 2pi/alat k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0031250 k( 2) = ( 0.0000000 0.0000000 0.1523629), wk = 0.0062500 k( 3) = ( 0.0000000 0.0000000 0.3047259), wk = 0.0062500 k( 4) = ( 0.0000000 0.1443376 -0.0000000), wk = 0.0187500 k( 5) = ( 0.0000000 0.1443376 0.1523629), wk = 0.0375000 k( 6) = ( 0.0000000 0.1443376 0.3047259), wk = 0.0375000 k( 7) = ( 0.0000000 0.2886751 -0.0000000), wk = 0.0187500 k( 8) = ( 0.0000000 0.2886751 0.1523629), wk = 0.0375000 k( 9) = ( 0.0000000 0.2886751 0.3047259), wk = 0.0375000 k( 10) = ( 0.0000000 0.4330127 -0.0000000), wk = 0.0187500 k( 11) = ( 0.0000000 0.4330127 0.1523629), wk = 0.0375000 k( 12) = ( 0.0000000 0.4330127 0.3047259), wk = 0.0375000 k( 13) = ( 0.0000000 -0.5773503 0.0000000), wk = 0.0093750 k( 14) = ( 0.0000000 -0.5773503 0.1523629), wk = 0.0187500 k( 15) = ( 0.0000000 -0.5773503 0.3047259), wk = 0.0187500 k( 16) = ( 0.1250000 0.2165064 -0.0000000), wk = 0.0187500 k( 17) = ( 0.1250000 0.2165064 0.1523629), wk = 0.0375000 k( 18) = ( 0.1250000 0.2165064 0.3047259), wk = 0.0375000 k( 19) = ( 0.1250000 0.3608439 -0.0000000), wk = 0.0375000 k( 20) = ( 0.1250000 0.3608439 0.1523629), wk = 0.0750000 k( 21) = ( 0.1250000 0.3608439 0.3047259), wk = 0.0750000 k( 22) = ( 0.1250000 0.5051815 -0.0000000), wk = 0.0375000 k( 23) = ( 0.1250000 0.5051815 0.1523629), wk = 0.0750000 k( 24) = ( 0.1250000 0.5051815 0.3047259), wk = 0.0750000 k( 25) = ( 0.2500000 0.4330127 -0.0000000), wk = 0.0187500 k( 26) = ( 0.2500000 0.4330127 0.1523629), wk = 0.0375000 k( 27) = ( 0.2500000 0.4330127 0.3047259), wk = 0.0375000 k( 28) = ( 0.2500000 0.5773503 -0.0000000), wk = 0.0187500 k( 29) = ( 0.2500000 0.5773503 0.1523629), wk = 0.0375000 k( 30) = ( 0.2500000 0.5773503 0.3047259), wk = 0.0375000 cryst. coord. k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0031250 k( 2) = ( 0.0000000 0.0000000 0.2000000), wk = 0.0062500 k( 3) = ( 0.0000000 0.0000000 0.4000000), wk = 0.0062500 k( 4) = ( 0.0000000 0.1250000 0.0000000), wk = 0.0187500 k( 5) = ( 0.0000000 0.1250000 0.2000000), wk = 0.0375000 k( 6) = ( 0.0000000 0.1250000 0.4000000), wk = 0.0375000 k( 7) = ( 0.0000000 0.2500000 0.0000000), wk = 0.0187500 k( 8) = ( 0.0000000 0.2500000 0.2000000), wk = 0.0375000 k( 9) = ( 0.0000000 0.2500000 0.4000000), wk = 0.0375000 k( 10) = ( 0.0000000 0.3750000 0.0000000), wk = 0.0187500 k( 11) = ( 0.0000000 0.3750000 0.2000000), wk = 0.0375000 k( 12) = ( 0.0000000 0.3750000 0.4000000), wk = 0.0375000 k( 13) = ( 0.0000000 -0.5000000 -0.0000000), wk = 0.0093750 k( 14) = ( 0.0000000 -0.5000000 0.2000000), wk = 0.0187500 k( 15) = ( 0.0000000 -0.5000000 0.4000000), wk = 0.0187500 k( 16) = ( 0.1250000 0.1250000 0.0000000), wk = 0.0187500 k( 17) = ( 0.1250000 0.1250000 0.2000000), wk = 0.0375000 k( 18) = ( 0.1250000 0.1250000 0.4000000), wk = 0.0375000 k( 19) = ( 0.1250000 0.2500000 0.0000000), wk = 0.0375000 k( 20) = ( 0.1250000 0.2500000 0.2000000), wk = 0.0750000 k( 21) = ( 0.1250000 0.2500000 0.4000000), wk = 0.0750000 k( 22) = ( 0.1250000 0.3750000 -0.0000000), wk = 0.0375000 k( 23) = ( 0.1250000 0.3750000 0.2000000), wk = 0.0750000 k( 24) = ( 0.1250000 0.3750000 0.4000000), wk = 0.0750000 k( 25) = ( 0.2500000 0.2500000 0.0000000), wk = 0.0187500 k( 26) = ( 0.2500000 0.2500000 0.2000000), wk = 0.0375000 k( 27) = ( 0.2500000 0.2500000 0.4000000), wk = 0.0375000 k( 28) = ( 0.2500000 0.3750000 0.0000000), wk = 0.0187500 k( 29) = ( 0.2500000 0.3750000 0.2000000), wk = 0.0375000 k( 30) = ( 0.2500000 0.3750000 0.4000000), wk = 0.0375000 Dense grid: 48489 G-vectors FFT dimensions: ( 45, 45, 60) Largest allocated arrays est. size (Mb) dimensions Kohn-Sham Wavefunctions 0.48 Mb ( 362, 86) NL pseudopotentials 0.56 Mb ( 181, 204) Each V/rho on FFT grid 0.06 Mb ( 4050) Each G-vector array 0.01 Mb ( 1348) G-vector shells 0.00 Mb ( 626) Largest temporary arrays est. size (Mb) dimensions Auxiliary wavefunctions 1.90 Mb ( 362, 344) Each subspace H/S matrix 0.11 Mb ( 86, 86) Each matrix 0.54 Mb ( 204, 2, 86) Arrays for rho mixing 0.49 Mb ( 4050, 8) Initial potential from superposition of free atoms starting charge 71.99727, renormalised to 72.00000 Starting wfc are 96 randomized atomic wfcs total cpu time spent up to now is 3.5 secs per-process dynamical memory: 41.3 Mb Self-consistent Calculation iteration # 1 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.00E-02, avg # of iterations = 3.5 total cpu time spent up to now is 12.0 secs total energy = -993.51206517 Ry Harris-Foulkes estimate = -994.98511382 Ry estimated scf accuracy < 1.83996254 Ry iteration # 2 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.56E-03, avg # of iterations = 3.3 total cpu time spent up to now is 20.5 secs total energy = -991.27060561 Ry Harris-Foulkes estimate = -998.85752620 Ry estimated scf accuracy < 41.84890408 Ry iteration # 3 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.56E-03, avg # of iterations = 3.0 total cpu time spent up to now is 28.4 secs total energy = -993.95114889 Ry Harris-Foulkes estimate = -995.36126151 Ry estimated scf accuracy < 7.14453702 Ry iteration # 4 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.56E-03, avg # of iterations = 2.2 total cpu time spent up to now is 34.6 secs total energy = -994.53250911 Ry Harris-Foulkes estimate = -994.56356360 Ry estimated scf accuracy < 0.08971105 Ry iteration # 5 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.25E-04, avg # of iterations = 2.7 total cpu time spent up to now is 41.3 secs total energy = -994.54860016 Ry Harris-Foulkes estimate = -994.55132906 Ry estimated scf accuracy < 0.00788768 Ry iteration # 6 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.10E-05, avg # of iterations = 2.2 total cpu time spent up to now is 47.5 secs total energy = -994.55000729 Ry Harris-Foulkes estimate = -994.55037199 Ry estimated scf accuracy < 0.00106436 Ry iteration # 7 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.48E-06, avg # of iterations = 2.2 total cpu time spent up to now is 53.3 secs total energy = -994.55008985 Ry Harris-Foulkes estimate = -994.55012499 Ry estimated scf accuracy < 0.00015674 Ry iteration # 8 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.18E-07, avg # of iterations = 2.3 total cpu time spent up to now is 59.3 secs total energy = -994.55010813 Ry Harris-Foulkes estimate = -994.55010919 Ry estimated scf accuracy < 0.00000621 Ry iteration # 9 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 8.62E-09, avg # of iterations = 2.9 total cpu time spent up to now is 66.0 secs total energy = -994.55010915 Ry Harris-Foulkes estimate = -994.55010952 Ry estimated scf accuracy < 0.00000342 Ry iteration # 10 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 4.75E-09, avg # of iterations = 1.0 total cpu time spent up to now is 71.1 secs total energy = -994.55010936 Ry Harris-Foulkes estimate = -994.55010936 Ry estimated scf accuracy < 0.00000006 Ry iteration # 11 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 8.36E-11, avg # of iterations = 3.3 total cpu time spent up to now is 78.0 secs End of self-consistent calculation k = 0.0000 0.0000 0.0000 ( 6041 PWs) bands (ev): -76.1956 -76.1956 -76.1949 -76.1949 -62.8137 -62.8137 -62.8112 -62.8112 -41.8940 -41.8940 -41.8912 -41.8912 -40.2396 -40.2396 -40.2374 -40.2374 -40.0594 -40.0594 -40.0535 -40.0535 -32.6052 -32.6052 -32.5996 -32.5996 -31.4190 -31.4190 -31.4152 -31.4152 -31.3887 -31.3887 -31.3773 -31.3773 3.9575 3.9575 8.8928 8.8928 8.9280 8.9280 11.6136 11.6136 11.6294 11.6294 12.5418 12.5418 12.6708 12.6708 12.7075 12.7075 13.4685 13.4685 13.5685 13.5685 13.8035 13.8035 13.8628 13.8628 13.9953 13.9953 14.0615 14.0615 14.0987 14.0987 14.3110 14.3110 14.4049 14.4049 14.9921 14.9921 15.0396 15.0396 15.9934 15.9934 16.0556 16.0556 16.4056 16.4056 16.8371 16.8371 17.6870 17.6870 19.1135 19.1135 19.1781 19.1781 19.1875 19.1875 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.0000 0.1524 ( 6053 PWs) bands (ev): -76.1960 -76.1960 -76.1949 -76.1949 -62.8156 -62.8156 -62.8113 -62.8113 -41.8937 -41.8937 -41.8916 -41.8916 -40.2394 -40.2394 -40.2377 -40.2377 -40.0586 -40.0586 -40.0541 -40.0541 -32.6048 -32.6048 -32.6003 -32.6003 -31.4186 -31.4186 -31.4156 -31.4156 -31.3878 -31.3878 -31.3787 -31.3787 4.1716 4.1716 7.2311 7.2311 10.7099 10.7099 11.7233 11.7233 11.7407 11.7407 12.6131 12.6131 12.7796 12.7796 12.8150 12.8150 13.0959 13.0959 13.1335 13.1335 13.8211 13.8211 13.8595 13.8595 14.1452 14.1452 14.2072 14.2072 14.2549 14.2549 14.3191 14.3191 14.3969 14.3969 15.0225 15.0225 15.0365 15.0365 15.8823 15.8823 15.9366 15.9366 16.4964 16.4964 16.5408 16.5408 17.7507 17.7507 19.1797 19.1797 19.2353 19.2353 19.4934 19.4936 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0292 0.0292 0.0006 0.0006 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.0000 0.3047 ( 6100 PWs) bands (ev): -76.1967 -76.1967 -76.1958 -76.1958 -62.8188 -62.8188 -62.8151 -62.8151 -41.8932 -41.8932 -41.8925 -41.8925 -40.2389 -40.2389 -40.2383 -40.2383 -40.0573 -40.0573 -40.0557 -40.0557 -32.6037 -32.6037 -32.6020 -32.6020 -31.4177 -31.4177 -31.4166 -31.4166 -31.3856 -31.3856 -31.3822 -31.3822 4.8062 4.8062 5.8394 5.8394 12.0437 12.0437 12.0653 12.0653 12.1647 12.1647 12.5298 12.5298 12.5592 12.5592 12.6781 12.6781 13.0891 13.0891 13.1293 13.1293 13.5216 13.5216 13.5390 13.5390 14.2587 14.2587 14.2920 14.2920 14.3012 14.3012 14.3586 14.3586 14.8200 14.8200 15.2567 15.2567 15.2683 15.2683 15.5895 15.5895 15.6247 15.6247 15.7249 15.7249 17.0228 17.0228 17.9961 17.9961 18.9536 18.9536 19.3641 19.3642 19.3960 19.3961 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9997 0.9997 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.1443-0.0000 ( 6043 PWs) bands (ev): -76.1956 -76.1956 -76.1948 -76.1948 -62.8139 -62.8139 -62.8111 -62.8111 -41.8939 -41.8939 -41.8912 -41.8912 -40.2395 -40.2395 -40.2374 -40.2374 -40.0591 -40.0591 -40.0537 -40.0537 -32.6052 -32.6052 -32.5999 -32.5999 -31.4192 -31.4192 -31.4157 -31.4157 -31.3883 -31.3883 -31.3777 -31.3777 4.1228 4.1228 8.9345 8.9345 9.0992 9.0992 11.1240 11.1240 11.7017 11.7017 12.4065 12.4065 12.4623 12.4623 12.6850 12.6850 13.2598 13.2598 13.4930 13.4930 13.6964 13.6964 13.9402 13.9402 13.9926 13.9926 14.1003 14.1003 14.1917 14.1917 14.4907 14.4907 14.6398 14.6398 15.0252 15.0252 15.0927 15.0927 15.9511 15.9511 16.0633 16.0633 16.6074 16.6074 16.8824 16.8824 17.5704 17.5704 17.8668 17.8668 18.2909 18.2909 19.1831 19.1831 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0002 0.0002 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.1443 0.1524 ( 6046 PWs) bands (ev): -76.1959 -76.1959 -76.1946 -76.1946 -62.8154 -62.8154 -62.8100 -62.8100 -41.8935 -41.8935 -41.8916 -41.8916 -40.2392 -40.2392 -40.2376 -40.2376 -40.0584 -40.0584 -40.0542 -40.0542 -32.6048 -32.6048 -32.6006 -32.6006 -31.4188 -31.4188 -31.4161 -31.4161 -31.3875 -31.3875 -31.3790 -31.3790 4.3345 4.3345 7.3577 7.3577 10.7936 10.7936 11.2613 11.2613 11.8055 11.8055 12.4459 12.4459 12.4775 12.4775 12.7405 12.7405 13.0740 13.0740 13.2797 13.2797 13.6297 13.6297 13.7914 13.7914 14.1429 14.1429 14.2422 14.2422 14.2946 14.2946 14.4694 14.4694 14.5713 14.5713 15.0999 15.0999 15.1261 15.1261 15.8162 15.8162 15.9541 15.9541 16.5678 16.5678 16.7115 16.7115 17.6778 17.6778 18.1280 18.1280 18.4850 18.4850 18.9067 18.9067 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.7948 0.7948 0.0002 0.0002 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.1443 0.3047 ( 6066 PWs) bands (ev): -76.1958 -76.1958 -76.1954 -76.1954 -62.8151 -62.8151 -62.8133 -62.8133 -41.8929 -41.8929 -41.8922 -41.8922 -40.2387 -40.2387 -40.2381 -40.2381 -40.0570 -40.0570 -40.0554 -40.0554 -32.6037 -32.6037 -32.6021 -32.6021 -31.4180 -31.4180 -31.4170 -31.4170 -31.3854 -31.3854 -31.3821 -31.3821 4.9624 4.9624 5.9835 5.9835 11.6394 11.6394 12.0828 12.0828 12.1315 12.1315 12.2513 12.2513 12.4188 12.4188 12.7708 12.7708 13.0798 13.0798 13.1557 13.1557 13.3777 13.3777 13.4555 13.4555 14.3386 14.3386 14.3643 14.3643 14.3985 14.3985 14.4583 14.4583 14.7145 14.7145 15.3131 15.3131 15.3793 15.3793 15.4205 15.4205 15.6932 15.6932 15.8402 15.8402 17.2723 17.2723 17.9076 17.9076 18.3604 18.3604 18.6802 18.6802 18.8438 18.8438 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.3982 0.3982 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.2887-0.0000 ( 6061 PWs) bands (ev): -76.1961 -76.1961 -76.1946 -76.1946 -62.8165 -62.8165 -62.8107 -62.8107 -41.8933 -41.8933 -41.8915 -41.8915 -40.2390 -40.2390 -40.2375 -40.2375 -40.0583 -40.0583 -40.0542 -40.0542 -32.6050 -32.6050 -32.6008 -32.6008 -31.4197 -31.4197 -31.4171 -31.4171 -31.3873 -31.3873 -31.3790 -31.3790 4.5818 4.5818 9.0311 9.0311 9.5521 9.5521 10.1603 10.1603 11.9192 11.9192 11.9830 11.9830 12.1780 12.1780 12.8296 12.8296 12.9073 12.9073 13.0506 13.0506 13.4266 13.4266 13.7859 13.7859 13.9196 13.9196 14.3720 14.3720 14.4485 14.4485 14.6146 14.6146 15.1355 15.1355 15.1944 15.1944 15.4804 15.4804 15.7846 15.7846 16.1169 16.1169 16.7413 16.7413 16.8014 16.8014 16.8693 16.8693 16.9436 16.9436 17.8538 17.8538 18.8858 18.8858 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9753 0.9753 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.2887 0.1524 ( 6058 PWs) bands (ev): -76.1958 -76.1958 -76.1948 -76.1948 -62.8155 -62.8155 -62.8113 -62.8113 -41.8931 -41.8931 -41.8916 -41.8916 -40.2388 -40.2388 -40.2376 -40.2376 -40.0578 -40.0578 -40.0545 -40.0545 -32.6047 -32.6047 -32.6014 -32.6014 -31.4195 -31.4195 -31.4174 -31.4174 -31.3868 -31.3868 -31.3800 -31.3800 4.7861 4.7861 7.6861 7.6861 10.3245 10.3245 10.9829 10.9829 11.9817 11.9817 11.9899 11.9899 12.0522 12.0522 12.8480 12.8480 12.9672 12.9672 13.0664 13.0664 13.3292 13.3292 13.6259 13.6259 14.0527 14.0527 14.4028 14.4028 14.4730 14.4730 14.5690 14.5690 14.9298 14.9298 15.3836 15.3836 15.4270 15.4270 15.6531 15.6531 16.0358 16.0358 16.5516 16.5516 16.8530 16.8530 17.0611 17.0611 17.0756 17.0756 17.6753 17.6753 19.0588 19.0588 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.2887 0.3047 ( 6053 PWs) bands (ev): -76.1952 -76.1952 -76.1951 -76.1951 -62.8131 -62.8131 -62.8128 -62.8128 -41.8926 -41.8926 -41.8919 -41.8919 -40.2384 -40.2384 -40.2379 -40.2379 -40.0566 -40.0566 -40.0553 -40.0553 -32.6039 -32.6039 -32.6026 -32.6026 -31.4189 -31.4189 -31.4180 -31.4180 -31.3850 -31.3850 -31.3824 -31.3824 5.3913 5.3913 6.3732 6.3732 10.7803 10.7803 11.3988 11.3988 12.1348 12.1348 12.1708 12.1708 12.3566 12.3566 12.9095 12.9095 13.0074 13.0074 13.0778 13.0778 13.1910 13.1910 13.3125 13.3125 14.3597 14.3597 14.3867 14.3867 14.5853 14.5853 14.6425 14.6425 14.7553 14.7553 15.2207 15.2207 15.4630 15.4630 15.6109 15.6109 15.8427 15.8427 15.8897 15.8897 17.0836 17.0836 17.3551 17.3551 17.6931 17.6931 17.7708 17.7708 18.4958 18.4958 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.3550 0.3550 0.0172 0.0172 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.4330-0.0000 ( 6069 PWs) bands (ev): -76.1960 -76.1960 -76.1947 -76.1947 -62.8168 -62.8168 -62.8113 -62.8113 -41.8928 -41.8928 -41.8916 -41.8916 -40.2385 -40.2385 -40.2376 -40.2376 -40.0575 -40.0575 -40.0547 -40.0547 -32.6046 -32.6046 -32.6019 -32.6019 -31.4201 -31.4201 -31.4186 -31.4186 -31.3860 -31.3860 -31.3804 -31.3804 5.1854 5.1854 9.1178 9.1178 9.2178 9.2178 10.0562 10.0562 11.6839 11.6839 12.0731 12.0731 12.1691 12.1691 12.3954 12.3954 12.7187 12.7187 13.1637 13.1637 13.3777 13.3777 13.6897 13.6897 13.7524 13.7524 14.0438 14.0438 14.4610 14.4610 14.7322 14.7322 15.4584 15.4584 15.5779 15.5779 15.7373 15.7373 16.0389 16.0389 16.1713 16.1713 16.2051 16.2051 16.3767 16.3767 16.7048 16.7048 16.9505 16.9505 17.1031 17.1031 18.9087 18.9087 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9992 0.9992 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.4330 0.1524 ( 6069 PWs) bands (ev): -76.1956 -76.1956 -76.1952 -76.1952 -62.8151 -62.8151 -62.8133 -62.8133 -41.8927 -41.8927 -41.8916 -41.8916 -40.2385 -40.2385 -40.2376 -40.2376 -40.0571 -40.0571 -40.0549 -40.0549 -32.6045 -32.6045 -32.6023 -32.6023 -31.4201 -31.4201 -31.4187 -31.4187 -31.3857 -31.3857 -31.3811 -31.3811 5.3765 5.3765 8.0556 8.0556 9.4063 9.4063 11.1367 11.1367 11.5991 11.5991 11.7615 11.7615 12.1868 12.1868 12.4761 12.4761 12.9524 12.9524 13.2385 13.2385 13.3176 13.3176 13.4705 13.4705 13.8769 13.8769 14.0594 14.0594 14.6257 14.6257 14.6766 14.6766 15.4003 15.4003 15.5161 15.5161 15.7625 15.7625 15.9270 15.9270 16.0738 16.0738 16.2488 16.2488 16.3913 16.3913 16.5353 16.5353 16.9291 16.9291 17.0951 17.0951 18.7003 18.7003 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9950 0.9950 0.0011 0.0011 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.4330 0.3047 ( 6079 PWs) bands (ev): -76.1957 -76.1957 -76.1955 -76.1955 -62.8156 -62.8156 -62.8146 -62.8146 -41.8924 -41.8924 -41.8919 -41.8919 -40.2383 -40.2383 -40.2379 -40.2379 -40.0563 -40.0563 -40.0554 -40.0554 -32.6040 -32.6040 -32.6032 -32.6032 -31.4198 -31.4198 -31.4193 -31.4193 -31.3846 -31.3846 -31.3829 -31.3829 5.9413 5.9413 6.8543 6.8543 9.9415 9.9415 10.7249 10.7249 11.9665 11.9665 12.1542 12.1542 12.2461 12.2461 12.5621 12.5621 13.1819 13.1819 13.2149 13.2149 13.2261 13.2261 13.3400 13.3400 14.0617 14.0617 14.1551 14.1551 14.5963 14.5963 14.9939 14.9939 15.1792 15.1792 15.2571 15.2571 15.6343 15.6343 15.8177 15.8177 15.8855 15.8855 15.9418 15.9418 16.5415 16.5415 16.7075 16.7075 16.7849 16.7849 17.6059 17.6059 17.9182 17.9182 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.7755 0.7755 0.0231 0.0231 0.0004 0.0004 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000-0.5774 0.0000 ( 6064 PWs) bands (ev): -76.1954 -76.1954 -76.1952 -76.1952 -62.8140 -62.8140 -62.8134 -62.8134 -41.8925 -41.8925 -41.8916 -41.8916 -40.2383 -40.2383 -40.2376 -40.2376 -40.0570 -40.0570 -40.0551 -40.0551 -32.6043 -32.6043 -32.6025 -32.6025 -31.4202 -31.4202 -31.4193 -31.4193 -31.3853 -31.3853 -31.3812 -31.3812 5.5214 5.5214 8.7656 8.7656 9.1504 9.1504 10.2663 10.2663 11.5735 11.5735 12.0702 12.0702 12.1339 12.1339 12.2853 12.2853 12.9902 12.9902 13.3459 13.3459 13.3637 13.3637 13.5537 13.5537 13.6129 13.6129 13.6684 13.6684 14.4625 14.4625 14.7607 14.7607 15.4511 15.4511 15.5694 15.5694 15.7426 15.7426 16.0702 16.0702 16.1830 16.1830 16.2831 16.2831 16.5575 16.5575 16.6224 16.6224 16.6992 16.6992 17.1163 17.1163 18.6703 18.6703 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9988 0.9988 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000-0.5774 0.1524 ( 6098 PWs) bands (ev): -76.1959 -76.1959 -76.1959 -76.1959 -62.8166 -62.8166 -62.8163 -62.8163 -41.8926 -41.8926 -41.8918 -41.8918 -40.2384 -40.2384 -40.2377 -40.2377 -40.0568 -40.0568 -40.0553 -40.0553 -32.6043 -32.6043 -32.6028 -32.6028 -31.4203 -31.4203 -31.4195 -31.4195 -31.3852 -31.3852 -31.3819 -31.3819 5.7019 5.7019 8.2229 8.2229 8.9692 8.9692 11.1999 11.1999 11.4245 11.4245 11.6603 11.6603 12.2326 12.2326 12.2755 12.2755 13.3061 13.3061 13.3546 13.3546 13.4039 13.4039 13.4216 13.4216 13.5477 13.5477 13.7406 13.7406 14.6216 14.6216 14.8136 14.8136 15.4488 15.4488 15.6481 15.6481 15.7272 15.7272 16.0917 16.0917 16.1126 16.1126 16.2365 16.2365 16.2690 16.2690 16.5657 16.5657 16.6163 16.6163 16.8986 16.8986 18.2437 18.2437 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9996 0.9996 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000-0.5774 0.3047 ( 6070 PWs) bands (ev): -76.1955 -76.1955 -76.1953 -76.1953 -62.8150 -62.8150 -62.8138 -62.8138 -41.8922 -41.8922 -41.8918 -41.8918 -40.2381 -40.2381 -40.2378 -40.2378 -40.0560 -40.0560 -40.0554 -40.0554 -32.6040 -32.6040 -32.6034 -32.6034 -31.4201 -31.4201 -31.4198 -31.4198 -31.3844 -31.3844 -31.3831 -31.3831 6.2367 6.2367 7.0997 7.0997 9.5528 9.5528 10.4291 10.4291 11.8904 11.8904 12.1496 12.1496 12.1547 12.1547 12.3806 12.3806 13.1781 13.1781 13.2087 13.2087 13.5522 13.5522 13.6122 13.6122 13.6792 13.6792 13.9323 13.9323 14.5692 14.5692 15.1903 15.1903 15.3360 15.3360 15.6422 15.6422 15.7890 15.7890 15.8202 15.8202 15.8351 15.8351 15.9507 15.9507 16.3376 16.3376 16.4150 16.4150 16.4987 16.4987 17.0989 17.0989 17.8656 17.8656 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9662 0.9662 0.7422 0.7422 0.4906 0.4906 0.0002 0.0002 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1250 0.2165-0.0000 ( 6059 PWs) bands (ev): -76.1962 -76.1962 -76.1945 -76.1945 -62.8170 -62.8170 -62.8098 -62.8098 -41.8934 -41.8934 -41.8915 -41.8915 -40.2392 -40.2392 -40.2374 -40.2374 -40.0586 -40.0586 -40.0541 -40.0541 -32.6051 -32.6051 -32.6005 -32.6005 -31.4196 -31.4196 -31.4166 -31.4166 -31.3876 -31.3876 -31.3786 -31.3786 4.4354 4.4354 9.0030 9.0030 9.4111 9.4111 10.4638 10.4638 11.8146 11.8146 12.1510 12.1510 12.1727 12.1727 12.8410 12.8410 12.9041 12.9041 13.2465 13.2465 13.4727 13.4727 13.7769 13.7769 13.9877 13.9877 14.3423 14.3423 14.5042 14.5042 14.5444 14.5444 14.9522 14.9522 15.1357 15.1357 15.3215 15.3215 15.8363 15.8363 16.0936 16.0936 16.8113 16.8113 16.8546 16.8546 16.9132 16.9132 17.0862 17.0862 18.1855 18.1855 18.9904 18.9904 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.4689 0.4689 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1250 0.2165 0.1524 ( 6064 PWs) bands (ev): -76.1959 -76.1959 -76.1950 -76.1950 -62.8158 -62.8158 -62.8120 -62.8120 -41.8933 -41.8933 -41.8916 -41.8916 -40.2391 -40.2391 -40.2375 -40.2375 -40.0581 -40.0581 -40.0544 -40.0544 -32.6048 -32.6048 -32.6011 -32.6011 -31.4195 -31.4195 -31.4169 -31.4169 -31.3870 -31.3870 -31.3797 -31.3797 4.6423 4.6423 7.5852 7.5852 10.6197 10.6197 10.9273 10.9273 11.8925 11.8925 12.0708 12.0708 12.2039 12.2039 12.8547 12.8547 12.9004 12.9004 13.2528 13.2528 13.3625 13.3625 13.6478 13.6478 14.1109 14.1109 14.3649 14.3649 14.4583 14.4583 14.5705 14.5705 14.7684 14.7684 15.2777 15.2777 15.3152 15.3152 15.6976 15.6976 16.0073 16.0073 16.5646 16.5646 16.9661 16.9661 17.0420 17.0420 17.2437 17.2437 17.9994 17.9994 19.1933 19.1933 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1250 0.2165 0.3047 ( 6066 PWs) bands (ev): -76.1957 -76.1957 -76.1953 -76.1953 -62.8147 -62.8147 -62.8134 -62.8134 -41.8928 -41.8928 -41.8920 -41.8920 -40.2388 -40.2388 -40.2377 -40.2377 -40.0568 -40.0568 -40.0554 -40.0553 -32.6040 -32.6040 -32.6023 -32.6023 -31.4189 -31.4189 -31.4175 -31.4175 -31.3852 -31.3852 -31.3823 -31.3823 5.2552 5.2552 6.2507 6.2507 11.0496 11.0496 11.6161 11.6161 12.0815 12.0815 12.2225 12.2225 12.3404 12.3404 12.9141 12.9141 13.0065 13.0065 13.1803 13.1803 13.2105 13.2105 13.3104 13.3104 14.3550 14.3550 14.4034 14.4034 14.5282 14.5282 14.6267 14.6267 14.6569 14.6569 15.2576 15.2576 15.4176 15.4176 15.5348 15.5348 15.7894 15.7894 15.8907 15.8907 17.3472 17.3472 17.5346 17.5346 17.5593 17.5593 17.9244 17.9244 18.4150 18.4150 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9650 0.9650 0.0159 0.0159 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1250 0.3608-0.0000 ( 6064 PWs) bands (ev): -76.1957 -76.1957 -76.1949 -76.1949 -62.8152 -62.8152 -62.8122 -62.8122 -41.8932 -41.8932 -41.8912 -41.8912 -40.2393 -40.2393 -40.2368 -40.2368 -40.0578 -40.0578 -40.0545 -40.0545 -32.6051 -32.6051 -32.6012 -32.6012 -31.4206 -31.4206 -31.4175 -31.4175 -31.3865 -31.3865 -31.3799 -31.3799 4.9746 4.9746 9.0896 9.0896 9.6449 9.6449 9.8835 9.8835 11.7528 11.7528 11.8388 11.8388 12.0157 12.0157 12.6635 12.6635 12.8089 12.8089 13.0626 13.0626 13.4494 13.4494 13.6272 13.6272 13.9067 13.9067 14.3430 14.3430 14.4301 14.4301 14.7694 14.7694 15.3912 15.3912 15.4041 15.4041 15.6707 15.6707 15.9221 15.9221 16.0087 16.0087 16.1004 16.1004 16.6317 16.6317 16.8019 16.8019 16.9820 16.9820 17.2124 17.2124 19.3272 19.3272 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0016 0.0016 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1250 0.3608 0.1524 ( 6062 PWs) bands (ev): -76.1957 -76.1957 -76.1949 -76.1949 -62.8154 -62.8154 -62.8119 -62.8119 -41.8930 -41.8930 -41.8914 -41.8914 -40.2393 -40.2393 -40.2369 -40.2369 -40.0573 -40.0573 -40.0547 -40.0547 -32.6049 -32.6049 -32.6016 -32.6016 -31.4206 -31.4206 -31.4176 -31.4176 -31.3861 -31.3861 -31.3807 -31.3807 5.1708 5.1708 7.9340 7.9340 9.8207 9.8207 11.0761 11.0761 11.6941 11.6941 11.8131 11.8131 11.8968 11.8968 12.8062 12.8062 12.8817 12.8817 13.1333 13.1333 13.3591 13.3591 13.5119 13.5119 14.0134 14.0134 14.3118 14.3118 14.4358 14.4358 14.7650 14.7650 15.1587 15.1587 15.5408 15.5408 15.5714 15.5714 15.7277 15.7277 16.0412 16.0412 16.2130 16.2130 16.5749 16.5749 16.6689 16.6689 17.0905 17.0905 17.1622 17.1622 18.4329 18.4329 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9996 0.9996 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1250 0.3608 0.3047 ( 6077 PWs) bands (ev): -76.1957 -76.1957 -76.1955 -76.1955 -62.8155 -62.8155 -62.8144 -62.8144 -41.8929 -41.8929 -41.8916 -41.8916 -40.2393 -40.2393 -40.2370 -40.2370 -40.0565 -40.0565 -40.0553 -40.0553 -32.6046 -32.6046 -32.6024 -32.6024 -31.4206 -31.4206 -31.4179 -31.4179 -31.3849 -31.3849 -31.3826 -31.3826 5.7514 5.7514 6.6909 6.6909 10.3140 10.3140 11.0041 11.0041 11.9146 11.9146 11.9433 11.9433 12.2925 12.2925 12.9060 12.9060 13.1045 13.1045 13.1482 13.1482 13.2471 13.2471 13.2963 13.2963 14.2396 14.2396 14.2837 14.2837 14.5497 14.5497 14.8077 14.8077 14.9513 14.9513 15.1477 15.1477 15.5739 15.5739 15.7081 15.7081 15.8954 15.8954 15.9307 15.9307 16.5771 16.5771 16.7404 16.7404 17.0847 17.0847 17.5138 17.5138 17.9293 17.9293 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9999 0.9999 0.0113 0.0113 0.0009 0.0009 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1250 0.5052-0.0000 ( 6081 PWs) bands (ev): -76.1959 -76.1959 -76.1953 -76.1953 -62.8163 -62.8163 -62.8139 -62.8139 -41.8931 -41.8931 -41.8912 -41.8912 -40.2396 -40.2396 -40.2364 -40.2364 -40.0572 -40.0572 -40.0551 -40.0551 -32.6051 -32.6051 -32.6017 -32.6017 -31.4215 -31.4215 -31.4180 -31.4180 -31.3854 -31.3854 -31.3812 -31.3812 5.4818 5.4818 9.0140 9.0140 9.1409 9.1409 10.2053 10.2053 11.4028 11.4028 11.6500 11.6500 12.0044 12.0044 12.8418 12.8418 12.9327 12.9327 13.2876 13.2876 13.4178 13.4178 13.5181 13.5181 13.7679 13.7679 13.8759 13.8759 14.4053 14.4053 14.8682 14.8682 15.4292 15.4292 15.4778 15.4778 15.6086 15.6086 15.8400 15.8400 16.0278 16.0278 16.4331 16.4331 16.5620 16.5620 16.6857 16.6857 16.7793 16.7793 16.8708 16.8708 18.7590 18.7590 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.4023 0.4023 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1250 0.5052 0.1524 ( 6071 PWs) bands (ev): -76.1957 -76.1957 -76.1951 -76.1951 -62.8154 -62.8154 -62.8133 -62.8133 -41.8930 -41.8930 -41.8912 -41.8912 -40.2396 -40.2396 -40.2363 -40.2363 -40.0568 -40.0568 -40.0551 -40.0551 -32.6051 -32.6051 -32.6019 -32.6019 -31.4216 -31.4216 -31.4180 -31.4180 -31.3852 -31.3852 -31.3818 -31.3818 5.6641 5.6641 8.2020 8.2020 9.2101 9.2101 11.1385 11.1385 11.4545 11.4545 11.5258 11.5258 11.6939 11.6939 12.8841 12.8841 13.1815 13.1815 13.2726 13.2726 13.3945 13.3945 13.4653 13.4653 13.8102 13.8102 13.8978 13.8978 14.5146 14.5146 14.8698 14.8698 15.3561 15.3561 15.5114 15.5114 15.6606 15.6606 15.8484 15.8484 16.0121 16.0121 16.1661 16.1661 16.3791 16.3791 16.6120 16.6120 16.7339 16.7339 16.9261 16.9261 17.6879 17.6879 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.2652 0.2652 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1250 0.5052 0.3047 ( 6065 PWs) bands (ev): -76.1955 -76.1955 -76.1951 -76.1951 -62.8148 -62.8148 -62.8132 -62.8132 -41.8929 -41.8928 -41.8912 -41.8912 -40.2395 -40.2395 -40.2363 -40.2363 -40.0562 -40.0562 -40.0552 -40.0552 -32.6052 -32.6052 -32.6022 -32.6022 -31.4217 -31.4217 -31.4180 -31.4180 -31.3847 -31.3847 -31.3828 -31.3828 6.2032 6.2032 7.0721 7.0721 9.7673 9.7673 10.5883 10.5883 11.6682 11.6682 11.7367 11.7367 12.1545 12.1545 12.7378 12.7378 13.1757 13.1757 13.3224 13.3224 13.4690 13.4690 13.5331 13.5331 13.9241 13.9241 14.0384 14.0384 14.5858 14.5858 15.0431 15.0431 15.1573 15.1573 15.3694 15.3694 15.7107 15.7107 15.7525 15.7525 15.8432 15.8432 15.8961 15.8961 16.1209 16.1209 16.3870 16.3870 16.7125 16.7125 16.8745 16.8745 17.9485 17.9485 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9999 0.9999 0.9976 0.9976 0.3470 0.3470 0.0107 0.0107 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500 0.4330-0.0000 ( 6083 PWs) bands (ev): -76.1959 -76.1959 -76.1953 -76.1953 -62.8164 -62.8164 -62.8139 -62.8139 -41.8934 -41.8934 -41.8909 -41.8909 -40.2403 -40.2402 -40.2357 -40.2357 -40.0573 -40.0573 -40.0551 -40.0551 -32.6056 -32.6056 -32.6012 -32.6012 -31.4221 -31.4221 -31.4172 -31.4172 -31.3855 -31.3855 -31.3813 -31.3813 5.4444 5.4444 9.1323 9.1323 9.3485 9.3485 10.1488 10.1488 10.8884 10.8884 11.7893 11.7893 11.8755 11.8755 12.8713 12.8713 13.1312 13.1312 13.2028 13.2028 13.3688 13.3688 13.6279 13.6279 13.8373 13.8373 14.3172 14.3172 14.3681 14.3681 14.9673 14.9673 15.1455 15.1455 15.5204 15.5204 15.5301 15.5301 15.6507 15.6507 15.8566 15.8566 16.3350 16.3350 16.5234 16.5234 16.7718 16.7718 16.7804 16.7804 16.8583 16.8583 18.8047 18.8047 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.1658 0.1658 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500 0.4330 0.1524 ( 6074 PWs) bands (ev): -76.1958 -76.1958 -76.1951 -76.1951 -62.8161 -62.8161 -62.8131 -62.8131 -41.8933 -41.8933 -41.8909 -41.8909 -40.2403 -40.2403 -40.2357 -40.2357 -40.0569 -40.0569 -40.0550 -40.0550 -32.6057 -32.6057 -32.6014 -32.6014 -31.4223 -31.4223 -31.4173 -31.4173 -31.3853 -31.3853 -31.3817 -31.3817 5.6282 5.6282 8.1812 8.1812 9.5332 9.5332 11.0043 11.0043 11.0907 11.0907 11.5258 11.5258 11.7408 11.7408 13.0681 13.0681 13.1653 13.1653 13.1869 13.1869 13.3796 13.3796 13.5798 13.5798 13.9728 13.9728 14.2715 14.2715 14.3025 14.3025 14.9647 14.9647 15.1233 15.1233 15.4020 15.4020 15.5122 15.5122 15.7561 15.7561 15.8816 15.8816 16.0849 16.0849 16.3657 16.3657 16.6468 16.6468 16.8099 16.8099 16.9309 16.9309 17.4393 17.4393 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9969 0.9969 0.0305 0.0305 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500 0.4330 0.3047 ( 6068 PWs) bands (ev): -76.1956 -76.1956 -76.1952 -76.1952 -62.8150 -62.8150 -62.8135 -62.8135 -41.8932 -41.8932 -41.8909 -41.8909 -40.2402 -40.2402 -40.2357 -40.2357 -40.0564 -40.0564 -40.0551 -40.0551 -32.6058 -32.6058 -32.6017 -32.6017 -31.4225 -31.4225 -31.4173 -31.4173 -31.3850 -31.3850 -31.3826 -31.3826 6.1711 6.1711 7.0454 7.0454 10.0521 10.0521 10.7866 10.7866 11.2957 11.2957 11.5770 11.5770 12.1276 12.1276 12.8131 12.8131 13.2912 13.2912 13.4141 13.4141 13.4569 13.4569 13.4977 13.4977 14.1476 14.1476 14.1994 14.1994 14.4634 14.4634 14.9261 14.9261 14.9814 14.9814 15.0462 15.0462 15.6178 15.6178 15.7128 15.7128 15.8162 15.8162 15.8874 15.8874 16.0924 16.0924 16.1740 16.1740 16.8266 16.8266 16.9138 16.9138 17.9463 17.9463 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9999 0.9999 0.7939 0.7939 0.0202 0.0202 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500 0.5774-0.0000 ( 6095 PWs) bands (ev): -76.1959 -76.1959 -76.1957 -76.1957 -62.8164 -62.8164 -62.8159 -62.8159 -41.8936 -41.8936 -41.8907 -41.8907 -40.2407 -40.2407 -40.2352 -40.2352 -40.0569 -40.0569 -40.0553 -40.0553 -32.6060 -32.6060 -32.6010 -32.6010 -31.4229 -31.4229 -31.4171 -31.4171 -31.3848 -31.3848 -31.3820 -31.3820 5.6719 5.6719 9.1438 9.1438 9.3459 9.3459 10.2165 10.2165 10.3490 10.3490 11.7400 11.7400 11.8815 11.8815 13.1917 13.1917 13.2866 13.2866 13.4228 13.4228 13.4502 13.4502 13.5498 13.5498 13.8997 13.8997 14.0628 14.0628 14.3374 14.3374 14.6948 14.6948 15.1157 15.1157 15.3753 15.3753 15.6624 15.6624 15.7126 15.7126 15.7612 15.7612 15.8191 15.8191 16.6352 16.6352 16.7524 16.7524 16.7786 16.7786 17.1947 17.1947 18.1768 18.1768 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9999 0.9999 0.9955 0.9955 0.7570 0.7570 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500 0.5774 0.1524 ( 6089 PWs) bands (ev): -76.1957 -76.1957 -76.1957 -76.1957 -62.8158 -62.8158 -62.8158 -62.8158 -41.8936 -41.8936 -41.8907 -41.8907 -40.2407 -40.2407 -40.2352 -40.2352 -40.0568 -40.0568 -40.0552 -40.0552 -32.6061 -32.6061 -32.6012 -32.6012 -31.4230 -31.4230 -31.4171 -31.4171 -31.3850 -31.3850 -31.3822 -31.3822 5.8480 5.8480 8.2799 8.2799 9.5334 9.5334 10.4969 10.4969 11.0602 11.0602 11.5361 11.5361 11.6407 11.6407 13.0959 13.0959 13.3581 13.3581 13.4935 13.4935 13.5203 13.5203 13.5445 13.5445 13.9745 13.9745 14.0596 14.0596 14.3575 14.3575 14.7090 14.7090 15.0946 15.0946 15.3657 15.3657 15.5799 15.5799 15.6229 15.6229 15.7870 15.7870 15.9422 15.9422 16.4577 16.4577 16.7485 16.7485 16.7942 16.7942 16.8189 16.8189 16.9292 16.9292 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9707 0.9707 0.0004 0.0004 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500 0.5774 0.3047 ( 6057 PWs) bands (ev): -76.1952 -76.1952 -76.1951 -76.1951 -62.8135 -62.8135 -62.8133 -62.8133 -41.8933 -41.8933 -41.8905 -41.8905 -40.2406 -40.2406 -40.2351 -40.2351 -40.0564 -40.0564 -40.0549 -40.0549 -32.6063 -32.6063 -32.6013 -32.6013 -31.4232 -31.4232 -31.4170 -31.4170 -31.3851 -31.3851 -31.3825 -31.3825 6.3685 6.3685 7.2043 7.2043 10.0582 10.0582 10.7902 10.7902 10.8950 10.8950 11.3298 11.3298 12.0455 12.0455 12.7284 12.7284 13.4301 13.4301 13.5294 13.5294 13.6372 13.6372 13.6512 13.6512 14.0580 14.0580 14.1137 14.1137 14.5499 14.5499 14.7692 14.7692 15.0451 15.0451 15.1651 15.1651 15.3754 15.3754 15.4153 15.4153 15.8726 15.8726 15.9190 15.9190 15.9354 15.9354 16.0831 16.0831 16.7917 16.7917 16.8038 16.8038 17.8998 17.8998 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0575 0.0575 0.0020 0.0020 0.0006 0.0006 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 the Fermi energy is 15.8346 ev ! total energy = -994.55010936 Ry Harris-Foulkes estimate = -994.55010937 Ry estimated scf accuracy < 6.3E-09 Ry The total energy is the sum of the following terms: one-electron contribution = -577.20278209 Ry hartree contribution = 325.73467451 Ry xc contribution = -115.84555362 Ry ewald contribution = -627.23576760 Ry smearing contrib. (-TS) = -0.00068056 Ry convergence has been achieved in 11 iterations Writing output data file MnCoSi.save init_run : 2.16s CPU 2.25s WALL ( 1 calls) electrons : 72.90s CPU 74.69s WALL ( 1 calls) Called by init_run: wfcinit : 1.94s CPU 2.00s WALL ( 1 calls) potinit : 0.02s CPU 0.02s WALL ( 1 calls) Called by electrons: c_bands : 63.12s CPU 64.57s WALL ( 11 calls) sum_band : 8.96s CPU 9.07s WALL ( 11 calls) v_of_rho : 0.03s CPU 0.04s WALL ( 12 calls) v_h : 0.00s CPU 0.00s WALL ( 12 calls) v_xc : 0.03s CPU 0.03s WALL ( 12 calls) newd : 0.82s CPU 0.83s WALL ( 12 calls) mix_rho : 0.02s CPU 0.02s WALL ( 11 calls) Called by c_bands: init_us_2 : 0.32s CPU 0.30s WALL ( 690 calls) cegterg : 59.76s CPU 60.42s WALL ( 330 calls) Called by sum_band: sum_band:bec : 0.82s CPU 0.84s WALL ( 330 calls) addusdens : 0.21s CPU 0.21s WALL ( 11 calls) Called by *egterg: h_psi : 39.06s CPU 39.66s WALL ( 1223 calls) s_psi : 2.06s CPU 2.07s WALL ( 1223 calls) g_psi : 0.07s CPU 0.09s WALL ( 863 calls) cdiaghg : 12.73s CPU 12.86s WALL ( 1193 calls) cegterg:over : 2.51s CPU 2.59s WALL ( 863 calls) cegterg:upda : 1.91s CPU 1.93s WALL ( 863 calls) cegterg:last : 0.80s CPU 0.78s WALL ( 330 calls) cdiaghg:chol : 0.73s CPU 0.77s WALL ( 1193 calls) cdiaghg:inve : 0.56s CPU 0.50s WALL ( 1193 calls) cdiaghg:para : 0.88s CPU 0.94s WALL ( 2386 calls) Called by h_psi: h_psi:vloc : 32.06s CPU 32.54s WALL ( 1223 calls) h_psi:vnl : 6.78s CPU 6.92s WALL ( 1223 calls) add_vuspsi : 3.70s CPU 3.81s WALL ( 1223 calls) General routines calbec : 4.28s CPU 4.31s WALL ( 1553 calls) fft : 0.05s CPU 0.05s WALL ( 224 calls) fftw : 36.36s CPU 36.90s WALL ( 349036 calls) Parallel routines fft_scatter : 12.19s CPU 12.42s WALL ( 349260 calls) PWSCF : 1m18.78s CPU 1m24.04s WALL This run was terminated on: 17:17: 8 5Jan2017 =------------------------------------------------------------------------------= JOB DONE. =------------------------------------------------------------------------------=