Program PWSCF v.5.3.0 (svn rev. 11974) starts on 5Jan2017 at 18:13:14 This program is part of the open-source Quantum ESPRESSO suite for quantum simulation of materials; please cite "P. Giannozzi et al., J. Phys.:Condens. Matter 21 395502 (2009); URL http://www.quantum-espresso.org", in publications or presentations arising from this work. More details at http://www.quantum-espresso.org/quote Parallel version (MPI), running on 36 processors R & G space division: proc/nbgrp/npool/nimage = 36 Waiting for input... Reading input from standard input Current dimensions of program PWSCF are: Max number of different atomic species (ntypx) = 10 Max number of k-points (npk) = 40000 Max angular momentum in pseudopotentials (lmaxx) = 3 file Fe.rel-pbe-n-rrkjus_psl.1.0.0.UPF: wavefunction(s) 3D renormalized Subspace diagonalization in iterative solution of the eigenvalue problem: one sub-group per k-point group (pool) will be used scalapack distributed-memory algorithm (size of sub-group: 4* 4 procs) Parallelization info -------------------- sticks: dense smooth PW G-vecs: dense smooth PW Min 25 20 6 521 352 61 Max 26 21 7 527 368 63 Sum 931 733 223 18907 12939 2229 bravais-lattice index = 14 lattice parameter (alat) = 7.5564 a.u. unit-cell volume = 305.0945 (a.u.)^3 number of atoms/cell = 4 number of atomic types = 2 number of electrons = 28.00 number of Kohn-Sham states= 36 kinetic-energy cutoff = 46.0000 Ry charge density cutoff = 238.0000 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)= 7.556426 celldm(2)= 1.000000 celldm(3)= 1.000000 celldm(4)= 0.500000 celldm(5)= 0.500000 celldm(6)= 0.500000 crystal axes: (cart. coord. in units of alat) a(1) = ( 1.000000 0.000000 0.000000 ) a(2) = ( 0.500000 0.866025 0.000000 ) a(3) = ( 0.500000 0.288675 0.816497 ) reciprocal axes: (cart. coord. in units 2 pi/alat) b(1) = ( 1.000000 -0.577350 -0.408248 ) b(2) = ( 0.000000 1.154701 -0.408248 ) b(3) = ( 0.000000 0.000000 1.224745 ) PseudoPot. # 1 for Fe read from file: /users/gautes/Pseudo/Fe.rel-pbe-n-rrkjus_psl.1.0.0.UPF MD5 check sum: 1f786298b0c3f78d6037ec413201e537 Pseudo is Ultrasoft + core correction, Zval = 8.0 Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9656 Using radial grid of 1191 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 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 Fe 8.00 55.84500 Fe( 1.00) Si 4.00 28.08550 Si( 1.00) 12 Sym. Ops., with inversion, found s frac. trans. isym = 1 identity cryst. s( 1) = ( 1 0 0 ) ( 0 1 0 ) ( 0 0 1 ) cart. s( 1) = ( 1.0000000 0.0000000 0.0000000 ) ( 0.0000000 1.0000000 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) isym = 2 180 deg rotation - cart. axis [1,0,0] cryst. s( 2) = ( 1 0 0 ) ( 1 -1 0 ) ( 1 0 -1 ) cart. s( 2) = ( 1.0000000 -0.0000000 -0.0000000 ) ( 0.0000000 -1.0000000 -0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) isym = 3 120 deg rotation - cryst. axis [0,0,1] cryst. s( 3) = ( -1 1 0 ) ( -1 0 0 ) ( -1 0 1 ) cart. s( 3) = ( -0.5000000 -0.8660254 0.0000000 ) ( 0.8660254 -0.5000000 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) isym = 4 120 deg rotation - cryst. axis [0,0,-1] cryst. s( 4) = ( 0 -1 0 ) ( 1 -1 0 ) ( 0 -1 1 ) cart. s( 4) = ( -0.5000000 0.8660254 0.0000000 ) ( -0.8660254 -0.5000000 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) isym = 5 180 deg rotation - cryst. axis [0,1,0] cryst. s( 5) = ( 0 -1 0 ) ( -1 0 0 ) ( 0 0 -1 ) cart. s( 5) = ( -0.5000000 -0.8660254 0.0000000 ) ( -0.8660254 0.5000000 -0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) isym = 6 180 deg rotation - cryst. axis [1,1,0] cryst. s( 6) = ( -1 1 0 ) ( 0 1 0 ) ( 0 1 -1 ) cart. s( 6) = ( -0.5000000 0.8660254 -0.0000000 ) ( 0.8660254 0.5000000 -0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) isym = 7 inversion cryst. s( 7) = ( -1 0 0 ) ( 0 -1 0 ) ( 0 0 -1 ) cart. s( 7) = ( -1.0000000 0.0000000 -0.0000000 ) ( 0.0000000 -1.0000000 -0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) isym = 8 inv. 180 deg rotation - cart. axis [1,0,0] cryst. s( 8) = ( -1 0 0 ) ( -1 1 0 ) ( -1 0 1 ) cart. s( 8) = ( -1.0000000 0.0000000 0.0000000 ) ( 0.0000000 1.0000000 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) isym = 9 inv. 120 deg rotation - cryst. axis [0,0,1] cryst. s( 9) = ( 1 -1 0 ) ( 1 0 0 ) ( 1 0 -1 ) cart. s( 9) = ( 0.5000000 0.8660254 -0.0000000 ) ( -0.8660254 0.5000000 -0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) isym = 10 inv. 120 deg rotation - cryst. axis [0,0,-1] cryst. s(10) = ( 0 1 0 ) ( -1 1 0 ) ( 0 1 -1 ) cart. s(10) = ( 0.5000000 -0.8660254 -0.0000000 ) ( 0.8660254 0.5000000 -0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) isym = 11 inv. 180 deg rotation - cryst. axis [0,1,0] cryst. s(11) = ( 0 1 0 ) ( 1 0 0 ) ( 0 0 1 ) cart. s(11) = ( 0.5000000 0.8660254 0.0000000 ) ( 0.8660254 -0.5000000 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) isym = 12 inv. 180 deg rotation - cryst. axis [1,1,0] cryst. s(12) = ( 1 -1 0 ) ( 0 -1 0 ) ( 0 -1 1 ) cart. s(12) = ( 0.5000000 -0.8660254 0.0000000 ) ( -0.8660254 -0.5000000 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) double point group D_3d (-3m) there are 12 classes and 6 irreducible representations the character table: E -E 2C3 -2C3 3C2' -3C2' i -i 2S6 -2S6 3s_v -3s_v G_4+ 2.00 -2.00 1.00 -1.00 0.00 0.00 2.00 -2.00 1.00 -1.00 0.00 0.00 G_5+ 1.00 -1.00 -1.00 1.00 0.00 0.00 1.00 -1.00 -1.00 1.00 0.00 0.00 G_6+ 1.00 -1.00 -1.00 1.00 0.00 0.00 1.00 -1.00 -1.00 1.00 0.00 0.00 G_4- 2.00 -2.00 1.00 -1.00 0.00 0.00 -2.00 2.00 -1.00 1.00 0.00 0.00 G_5- 1.00 -1.00 -1.00 1.00 0.00 0.00 -1.00 1.00 1.00 -1.00 0.00 0.00 G_6- 1.00 -1.00 -1.00 1.00 0.00 0.00 -1.00 1.00 1.00 -1.00 0.00 0.00 imaginary part E -E 2C3 -2C3 3C2' -3C2' i -i 2S6 -2S6 3s_v -3s_v G_4+ 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 G_5+ 0.00 0.00 0.00 0.00 1.00 -1.00 0.00 0.00 0.00 0.00 1.00 -1.00 G_6+ 0.00 0.00 0.00 0.00 -1.00 1.00 0.00 0.00 0.00 0.00 -1.00 1.00 G_4- 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 G_5- 0.00 0.00 0.00 0.00 1.00 -1.00 0.00 0.00 0.00 0.00 -1.00 1.00 G_6- 0.00 0.00 0.00 0.00 -1.00 1.00 0.00 0.00 0.00 0.00 1.00 -1.00 the symmetry operations in each class and the name of the first element: E 1 identity -E -1 identity E 2C3 3 4 120 deg rotation - cryst. axis [0,0,1] -2C3 -3 -4 120 deg rotation - cryst. axis [0,0,1] E 3C2' 2 5 -6 180 deg rotation - cart. axis [1,0,0] 3C2' 6 -5 -2 180 deg rotation - cryst. axis [1,1,0] i 7 inversion -i -7 inversion E 2S6 9 10 inv. 120 deg rotation - cryst. axis [0,0,1] -2S6 -9 -10 inv. 120 deg rotation - cryst. axis [0,0,1] E 3s_v 8 11 -12 inv. 180 deg rotation - cart. axis [1,0,0] 3s_v 12 -11 -8 inv. 180 deg rotation - cryst. axis [1,1,0] Cartesian axes number of k points= 65 Fermi-Dirac smearing, width (Ry)= 0.0010 cart. coord. in units 2pi/alat k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0019531 k( 2) = ( 0.0000000 0.0000000 0.1530931), wk = 0.0039062 k( 3) = ( 0.0000000 0.0000000 0.3061862), wk = 0.0039062 k( 4) = ( 0.0000000 0.0000000 0.4592793), wk = 0.0039062 k( 5) = ( 0.0000000 0.0000000 -0.6123724), wk = 0.0019531 k( 6) = ( 0.0000000 0.1443376 -0.0510310), wk = 0.0117188 k( 7) = ( 0.0000000 0.1443376 0.1020621), wk = 0.0117188 k( 8) = ( 0.0000000 0.1443376 0.2551552), wk = 0.0117188 k( 9) = ( 0.0000000 0.1443376 0.4082483), wk = 0.0117188 k( 10) = ( 0.0000000 0.1443376 -0.6634035), wk = 0.0117188 k( 11) = ( 0.0000000 0.1443376 -0.5103104), wk = 0.0117188 k( 12) = ( 0.0000000 0.1443376 -0.3572173), wk = 0.0117188 k( 13) = ( 0.0000000 0.1443376 -0.2041241), wk = 0.0117188 k( 14) = ( 0.0000000 0.2886751 -0.1020621), wk = 0.0117188 k( 15) = ( 0.0000000 0.2886751 0.0510310), wk = 0.0117188 k( 16) = ( 0.0000000 0.2886751 0.2041241), wk = 0.0117188 k( 17) = ( 0.0000000 0.2886751 0.3572173), wk = 0.0117188 k( 18) = ( 0.0000000 0.2886751 -0.7144345), wk = 0.0117188 k( 19) = ( 0.0000000 0.2886751 -0.5613414), wk = 0.0117188 k( 20) = ( 0.0000000 0.2886751 -0.4082483), wk = 0.0117188 k( 21) = ( 0.0000000 0.2886751 -0.2551552), wk = 0.0117188 k( 22) = ( 0.0000000 0.4330127 -0.1530931), wk = 0.0117188 k( 23) = ( 0.0000000 0.4330127 -0.0000000), wk = 0.0117188 k( 24) = ( 0.0000000 0.4330127 0.1530931), wk = 0.0117188 k( 25) = ( 0.0000000 0.4330127 0.3061862), wk = 0.0117188 k( 26) = ( 0.0000000 0.4330127 -0.7654655), wk = 0.0117188 k( 27) = ( 0.0000000 0.4330127 -0.6123724), wk = 0.0117188 k( 28) = ( 0.0000000 0.4330127 -0.4592793), wk = 0.0117188 k( 29) = ( 0.0000000 0.4330127 -0.3061862), wk = 0.0117188 k( 30) = ( 0.0000000 -0.5773503 0.2041241), wk = 0.0058594 k( 31) = ( 0.0000000 -0.5773503 0.3572173), wk = 0.0117188 k( 32) = ( 0.0000000 -0.5773503 0.5103104), wk = 0.0117188 k( 33) = ( 0.0000000 -0.5773503 0.6634035), wk = 0.0117188 k( 34) = ( 0.0000000 -0.5773503 -0.4082483), wk = 0.0058594 k( 35) = ( 0.1250000 0.2165064 -0.1530931), wk = 0.0234375 k( 36) = ( 0.1250000 0.2165064 -0.0000000), wk = 0.0117188 k( 37) = ( 0.1250000 0.2165064 0.3061862), wk = 0.0234375 k( 38) = ( 0.1250000 0.2165064 -0.7654655), wk = 0.0234375 k( 39) = ( 0.1250000 0.2165064 -0.6123724), wk = 0.0117188 k( 40) = ( 0.1250000 0.3608439 -0.2041241), wk = 0.0234375 k( 41) = ( 0.1250000 0.3608439 -0.0510310), wk = 0.0234375 k( 42) = ( 0.1250000 0.3608439 0.1020621), wk = 0.0234375 k( 43) = ( 0.1250000 0.3608439 0.2551552), wk = 0.0234375 k( 44) = ( 0.1250000 0.3608439 -0.8164966), wk = 0.0234375 k( 45) = ( 0.1250000 0.3608439 -0.6634035), wk = 0.0234375 k( 46) = ( 0.1250000 0.3608439 -0.5103104), wk = 0.0234375 k( 47) = ( 0.1250000 0.3608439 -0.3572173), wk = 0.0234375 k( 48) = ( 0.1250000 -0.6495191 0.1530931), wk = 0.0234375 k( 49) = ( 0.1250000 -0.6495191 0.3061862), wk = 0.0234375 k( 50) = ( 0.1250000 -0.6495191 0.4592793), wk = 0.0234375 k( 51) = ( 0.1250000 -0.6495191 0.6123724), wk = 0.0234375 k( 52) = ( 0.1250000 -0.6495191 -0.4592793), wk = 0.0234375 k( 53) = ( 0.1250000 -0.6495191 -0.3061862), wk = 0.0234375 k( 54) = ( 0.1250000 -0.6495191 -0.1530931), wk = 0.0234375 k( 55) = ( 0.1250000 -0.6495191 0.0000000), wk = 0.0234375 k( 56) = ( 0.2500000 -0.7216878 0.1020621), wk = 0.0234375 k( 57) = ( 0.2500000 -0.7216878 0.2551552), wk = 0.0234375 k( 58) = ( 0.2500000 -0.7216878 0.4082483), wk = 0.0117188 k( 59) = ( 0.2500000 -0.7216878 -0.3572173), wk = 0.0234375 k( 60) = ( 0.2500000 -0.7216878 -0.2041241), wk = 0.0117188 k( 61) = ( 0.2500000 -0.5773503 0.0510310), wk = 0.0234375 k( 62) = ( 0.2500000 -0.5773503 0.2041241), wk = 0.0117188 k( 63) = ( 0.2500000 -0.5773503 0.5103104), wk = 0.0234375 k( 64) = ( 0.2500000 -0.5773503 -0.5613414), wk = 0.0234375 k( 65) = ( 0.2500000 -0.5773503 -0.4082483), wk = 0.0117188 cryst. coord. k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0019531 k( 2) = ( 0.0000000 0.0000000 0.1250000), wk = 0.0039062 k( 3) = ( 0.0000000 0.0000000 0.2500000), wk = 0.0039062 k( 4) = ( 0.0000000 0.0000000 0.3750000), wk = 0.0039062 k( 5) = ( 0.0000000 0.0000000 -0.5000000), wk = 0.0019531 k( 6) = ( 0.0000000 0.1250000 0.0000000), wk = 0.0117188 k( 7) = ( 0.0000000 0.1250000 0.1250000), wk = 0.0117188 k( 8) = ( 0.0000000 0.1250000 0.2500000), wk = 0.0117188 k( 9) = ( 0.0000000 0.1250000 0.3750000), wk = 0.0117188 k( 10) = ( 0.0000000 0.1250000 -0.5000000), wk = 0.0117188 k( 11) = ( 0.0000000 0.1250000 -0.3750000), wk = 0.0117188 k( 12) = ( 0.0000000 0.1250000 -0.2500000), wk = 0.0117188 k( 13) = ( 0.0000000 0.1250000 -0.1250000), wk = 0.0117188 k( 14) = ( 0.0000000 0.2500000 0.0000000), wk = 0.0117188 k( 15) = ( 0.0000000 0.2500000 0.1250000), wk = 0.0117188 k( 16) = ( 0.0000000 0.2500000 0.2500000), wk = 0.0117188 k( 17) = ( 0.0000000 0.2500000 0.3750000), wk = 0.0117188 k( 18) = ( 0.0000000 0.2500000 -0.5000000), wk = 0.0117188 k( 19) = ( 0.0000000 0.2500000 -0.3750000), wk = 0.0117188 k( 20) = ( 0.0000000 0.2500000 -0.2500000), wk = 0.0117188 k( 21) = ( 0.0000000 0.2500000 -0.1250000), wk = 0.0117188 k( 22) = ( 0.0000000 0.3750000 0.0000000), wk = 0.0117188 k( 23) = ( 0.0000000 0.3750000 0.1250000), wk = 0.0117188 k( 24) = ( 0.0000000 0.3750000 0.2500000), wk = 0.0117188 k( 25) = ( 0.0000000 0.3750000 0.3750000), wk = 0.0117188 k( 26) = ( 0.0000000 0.3750000 -0.5000000), wk = 0.0117188 k( 27) = ( 0.0000000 0.3750000 -0.3750000), wk = 0.0117188 k( 28) = ( 0.0000000 0.3750000 -0.2500000), wk = 0.0117188 k( 29) = ( 0.0000000 0.3750000 -0.1250000), wk = 0.0117188 k( 30) = ( 0.0000000 -0.5000000 -0.0000000), wk = 0.0058594 k( 31) = ( 0.0000000 -0.5000000 0.1250000), wk = 0.0117188 k( 32) = ( 0.0000000 -0.5000000 0.2500000), wk = 0.0117188 k( 33) = ( 0.0000000 -0.5000000 0.3750000), wk = 0.0117188 k( 34) = ( 0.0000000 -0.5000000 -0.5000000), wk = 0.0058594 k( 35) = ( 0.1250000 0.2500000 0.0000000), wk = 0.0234375 k( 36) = ( 0.1250000 0.2500000 0.1250000), wk = 0.0117188 k( 37) = ( 0.1250000 0.2500000 0.3750000), wk = 0.0234375 k( 38) = ( 0.1250000 0.2500000 -0.5000000), wk = 0.0234375 k( 39) = ( 0.1250000 0.2500000 -0.3750000), wk = 0.0117188 k( 40) = ( 0.1250000 0.3750000 0.0000000), wk = 0.0234375 k( 41) = ( 0.1250000 0.3750000 0.1250000), wk = 0.0234375 k( 42) = ( 0.1250000 0.3750000 0.2500000), wk = 0.0234375 k( 43) = ( 0.1250000 0.3750000 0.3750000), wk = 0.0234375 k( 44) = ( 0.1250000 0.3750000 -0.5000000), wk = 0.0234375 k( 45) = ( 0.1250000 0.3750000 -0.3750000), wk = 0.0234375 k( 46) = ( 0.1250000 0.3750000 -0.2500000), wk = 0.0234375 k( 47) = ( 0.1250000 0.3750000 -0.1250000), wk = 0.0234375 k( 48) = ( 0.1250000 -0.5000000 -0.0000000), wk = 0.0234375 k( 49) = ( 0.1250000 -0.5000000 0.1250000), wk = 0.0234375 k( 50) = ( 0.1250000 -0.5000000 0.2500000), wk = 0.0234375 k( 51) = ( 0.1250000 -0.5000000 0.3750000), wk = 0.0234375 k( 52) = ( 0.1250000 -0.5000000 -0.5000000), wk = 0.0234375 k( 53) = ( 0.1250000 -0.5000000 -0.3750000), wk = 0.0234375 k( 54) = ( 0.1250000 -0.5000000 -0.2500000), wk = 0.0234375 k( 55) = ( 0.1250000 -0.5000000 -0.1250000), wk = 0.0234375 k( 56) = ( 0.2500000 -0.5000000 0.0000000), wk = 0.0234375 k( 57) = ( 0.2500000 -0.5000000 0.1250000), wk = 0.0234375 k( 58) = ( 0.2500000 -0.5000000 0.2500000), wk = 0.0117188 k( 59) = ( 0.2500000 -0.5000000 -0.3750000), wk = 0.0234375 k( 60) = ( 0.2500000 -0.5000000 -0.2500000), wk = 0.0117188 k( 61) = ( 0.2500000 -0.3750000 -0.0000000), wk = 0.0234375 k( 62) = ( 0.2500000 -0.3750000 0.1250000), wk = 0.0117188 k( 63) = ( 0.2500000 -0.3750000 0.3750000), wk = 0.0234375 k( 64) = ( 0.2500000 -0.3750000 -0.5000000), wk = 0.0234375 k( 65) = ( 0.2500000 -0.3750000 -0.3750000), wk = 0.0117188 Dense grid: 18907 G-vectors FFT dimensions: ( 40, 40, 40) Smooth grid: 12939 G-vectors FFT dimensions: ( 36, 36, 36) Largest allocated arrays est. size (Mb) dimensions Kohn-Sham Wavefunctions 0.05 Mb ( 100, 36) NL pseudopotentials 0.10 Mb ( 50, 136) Each V/rho on FFT grid 0.05 Mb ( 3200) Each G-vector array 0.00 Mb ( 527) G-vector shells 0.00 Mb ( 180) Largest temporary arrays est. size (Mb) dimensions Auxiliary wavefunctions 0.22 Mb ( 100, 144) Each subspace H/S matrix 0.02 Mb ( 36, 36) Each matrix 0.15 Mb ( 136, 2, 36) Arrays for rho mixing 0.39 Mb ( 3200, 8) Initial potential from superposition of free atoms starting charge 27.99784, renormalised to 28.00000 Starting wfc are 62 randomized atomic wfcs total cpu time spent up to now is 3.4 secs per-process dynamical memory: 23.1 Mb Self-consistent Calculation iteration # 1 ecut= 46.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.00E-02, avg # of iterations = 2.2 total cpu time spent up to now is 6.3 secs total energy = -194.95754744 Ry Harris-Foulkes estimate = -195.17866202 Ry estimated scf accuracy < 0.29459509 Ry iteration # 2 ecut= 46.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.05E-03, avg # of iterations = 4.0 total cpu time spent up to now is 10.9 secs total energy = -194.16380455 Ry Harris-Foulkes estimate = -196.36523613 Ry estimated scf accuracy < 21.67418293 Ry iteration # 3 ecut= 46.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.05E-03, avg # of iterations = 4.1 total cpu time spent up to now is 15.5 secs total energy = -194.97793047 Ry Harris-Foulkes estimate = -195.29138802 Ry estimated scf accuracy < 2.34556494 Ry iteration # 4 ecut= 46.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.05E-03, avg # of iterations = 2.9 total cpu time spent up to now is 18.8 secs total energy = -195.13037915 Ry Harris-Foulkes estimate = -195.13704037 Ry estimated scf accuracy < 0.01896860 Ry iteration # 5 ecut= 46.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 6.77E-05, avg # of iterations = 4.0 total cpu time spent up to now is 22.7 secs total energy = -195.13575686 Ry Harris-Foulkes estimate = -195.13598816 Ry estimated scf accuracy < 0.00056427 Ry iteration # 6 ecut= 46.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.02E-06, avg # of iterations = 4.5 total cpu time spent up to now is 27.0 secs total energy = -195.13598804 Ry Harris-Foulkes estimate = -195.13600641 Ry estimated scf accuracy < 0.00014229 Ry iteration # 7 ecut= 46.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 5.08E-07, avg # of iterations = 1.7 total cpu time spent up to now is 29.5 secs total energy = -195.13599850 Ry Harris-Foulkes estimate = -195.13600568 Ry estimated scf accuracy < 0.00008489 Ry iteration # 8 ecut= 46.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.03E-07, avg # of iterations = 1.0 total cpu time spent up to now is 31.8 secs total energy = -195.13600228 Ry Harris-Foulkes estimate = -195.13600368 Ry estimated scf accuracy < 0.00001057 Ry iteration # 9 ecut= 46.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.77E-08, avg # of iterations = 2.2 total cpu time spent up to now is 34.5 secs total energy = -195.13600296 Ry Harris-Foulkes estimate = -195.13600304 Ry estimated scf accuracy < 0.00000051 Ry iteration # 10 ecut= 46.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.83E-09, avg # of iterations = 4.2 total cpu time spent up to now is 38.7 secs End of self-consistent calculation k = 0.0000 0.0000 0.0000 ( 1639 PWs) bands (ev): 2.1323 2.1323 9.4885 9.4885 9.4885 9.4885 9.4979 9.4979 9.8590 9.8590 9.8590 9.8590 11.3972 11.3972 11.3972 11.3972 11.4346 11.4346 13.2418 13.2418 13.2418 13.2418 13.3154 13.3154 13.7664 13.7664 13.7664 13.7664 13.8199 13.8199 13.8199 13.8199 17.1817 17.1817 17.7250 17.7251 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0043 0.0043 0.0043 0.0043 0.0001 0.0001 0.0001 0.0001 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.0000 0.1531 ( 1594 PWs) bands (ev): 2.3413 2.3413 9.2449 9.2449 9.3894 9.3894 9.3954 9.3954 10.1071 10.1071 10.1105 10.1105 11.3198 11.3198 11.3659 11.3659 11.3902 11.3902 12.9851 12.9851 13.0824 13.0824 13.1156 13.1156 13.7332 13.7332 13.7428 13.7428 13.8576 13.8576 13.8663 13.8663 16.6919 16.6920 17.6517 17.6544 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0475 0.0475 0.0240 0.0240 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.0000 0.3062 ( 1603 PWs) bands (ev): 2.9391 2.9391 8.5118 8.5118 9.3274 9.3274 9.3357 9.3357 10.5488 10.5488 10.5585 10.5585 11.0227 11.0227 11.3080 11.3080 11.3237 11.3237 12.6491 12.6491 12.7355 12.7355 12.7475 12.7475 13.6717 13.6717 13.7044 13.7044 13.8572 13.8572 13.8594 13.8594 15.5792 15.5792 17.5190 17.5191 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.8211 0.8211 0.2932 0.2932 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.0000 0.4593 ( 1607 PWs) bands (ev): 3.8001 3.8001 7.4036 7.4036 9.3439 9.3439 9.3557 9.3557 10.9138 10.9138 10.9271 10.9271 10.9447 10.9447 11.3186 11.3186 11.3446 11.3446 12.3256 12.3256 12.3817 12.3817 12.4638 12.4638 13.6243 13.6243 13.6789 13.6789 13.7494 13.7494 13.7863 13.7863 14.4285 14.4285 17.4754 17.4755 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9933 0.9933 0.7302 0.7302 0.0149 0.0149 0.0010 0.0010 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.0000-0.6124 ( 1622 PWs) bands (ev): 4.3828 4.3828 6.6933 6.6933 9.3639 9.3639 9.3775 9.3775 11.0226 11.0226 11.0467 11.0467 11.0548 11.0548 11.3835 11.3835 11.4299 11.4299 12.1354 12.1354 12.2231 12.2231 12.2573 12.2573 13.5983 13.5983 13.6462 13.6462 13.6954 13.6954 13.7414 13.7414 14.0391 14.0391 17.4929 17.4929 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9990 0.9990 0.9676 0.9676 0.4461 0.4461 0.0265 0.0265 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.1443-0.0510 ( 1594 PWs) bands (ev): 2.3413 2.3413 9.2449 9.2449 9.3894 9.3894 9.3954 9.3954 10.1071 10.1071 10.1105 10.1105 11.3198 11.3198 11.3659 11.3659 11.3902 11.3902 12.9851 12.9851 13.0824 13.0824 13.1156 13.1156 13.7332 13.7332 13.7428 13.7428 13.8576 13.8576 13.8663 13.8663 16.6919 16.6919 17.6518 17.6594 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0475 0.0475 0.0240 0.0240 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.1443 0.1021 ( 1603 PWs) bands (ev): 2.4101 2.4101 8.9151 8.9151 9.6070 9.6070 9.6148 9.6148 9.9997 9.9997 10.1578 10.1578 11.1625 11.1625 11.4241 11.4241 11.4483 11.4483 12.9778 12.9778 13.0060 13.0060 13.0594 13.0594 13.6467 13.6467 13.7857 13.7857 13.8169 13.8169 13.9031 13.9031 16.5704 16.5704 17.2563 17.2569 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9665 0.9665 0.0011 0.0011 0.0001 0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.1443 0.2552 ( 1604 PWs) bands (ev): 2.8756 2.8756 8.4709 8.4709 9.4999 9.4999 9.6158 9.6158 10.3496 10.3496 10.4625 10.4625 10.8680 10.8680 11.3764 11.3764 11.4436 11.4436 12.6385 12.6385 12.6999 12.6999 12.9063 12.9063 13.5435 13.5435 13.7640 13.7640 13.8023 13.8023 13.9223 13.9223 15.9659 15.9659 16.4496 16.4496 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 0.0052 0.0052 0.0003 0.0003 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.1443 0.4082 ( 1598 PWs) bands (ev): 3.6501 3.6501 7.7655 7.7655 9.2043 9.2043 9.5792 9.5792 10.6386 10.6386 10.7657 10.7657 10.9300 10.9300 11.3070 11.3070 11.4907 11.4907 12.2883 12.2883 12.3482 12.3482 12.7634 12.7634 13.5169 13.5169 13.6955 13.6955 13.7370 13.7370 13.8428 13.8428 14.7167 14.7167 16.2241 16.2241 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 0.4432 0.4432 0.0365 0.0365 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.1443-0.6634 ( 1605 PWs) bands (ev): 4.4007 4.4007 6.9476 6.9476 9.1150 9.1150 9.5025 9.5025 10.7032 10.7032 10.9777 10.9777 11.0949 11.0949 11.5092 11.5092 11.5687 11.5687 12.0819 12.0819 12.1519 12.1519 12.4318 12.4318 13.5642 13.5642 13.6173 13.6173 13.7063 13.7063 13.7085 13.7085 14.0825 14.0825 16.0889 16.0889 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9999 0.9999 0.9960 0.9960 0.2653 0.2653 0.2345 0.2345 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.1443-0.5103 ( 1614 PWs) bands (ev): 4.1995 4.1995 7.1858 7.1858 9.2017 9.2017 9.3669 9.3669 10.6466 10.6466 11.0385 11.0385 11.0606 11.0606 11.3629 11.3629 11.6225 11.6225 12.0805 12.0805 12.2523 12.2523 12.4529 12.4529 13.5234 13.5234 13.6252 13.6252 13.7058 13.7058 13.8495 13.8495 14.2131 14.2131 16.0629 16.0629 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 0.9929 0.9929 0.2718 0.2718 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.1443-0.3572 ( 1607 PWs) bands (ev): 3.3677 3.3677 8.1160 8.1160 9.2459 9.2459 9.4560 9.4560 10.4665 10.4665 10.8891 10.8891 10.9018 10.9018 11.1620 11.1620 11.5193 11.5193 12.3029 12.3029 12.5839 12.5839 12.7218 12.7218 13.5483 13.5483 13.6896 13.6896 13.7453 13.7453 13.9752 13.9752 15.1524 15.1524 16.2082 16.2082 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 0.5517 0.5517 0.0200 0.0200 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.1443-0.2041 ( 1592 PWs) bands (ev): 2.6793 2.6793 8.7999 8.7999 9.2386 9.2386 9.6570 9.6570 10.1677 10.1677 10.4621 10.4621 11.0825 11.0825 11.2622 11.2622 11.4616 11.4616 12.7261 12.7261 12.8550 12.8550 12.9200 12.9200 13.6392 13.6392 13.7425 13.7425 13.7982 13.7982 13.9641 13.9641 16.3679 16.3679 16.6221 16.6221 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9804 0.9804 0.0245 0.0245 0.0004 0.0004 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.2887-0.1021 ( 1603 PWs) bands (ev): 2.9391 2.9391 8.5118 8.5118 9.3274 9.3274 9.3357 9.3357 10.5488 10.5488 10.5585 10.5585 11.0227 11.0227 11.3080 11.3080 11.3237 11.3237 12.6491 12.6491 12.7355 12.7355 12.7475 12.7475 13.6717 13.6717 13.7044 13.7044 13.8572 13.8572 13.8594 13.8594 15.5792 15.5792 17.5188 17.5190 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.8210 0.8210 0.2932 0.2932 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.2887 0.0510 ( 1604 PWs) bands (ev): 2.8756 2.8756 8.4709 8.4709 9.4999 9.4999 9.6158 9.6158 10.3496 10.3496 10.4626 10.4626 10.8680 10.8680 11.3764 11.3764 11.4436 11.4436 12.6385 12.6385 12.6999 12.6999 12.9063 12.9063 13.5435 13.5435 13.7640 13.7640 13.8023 13.8023 13.9223 13.9223 15.9659 15.9659 16.4496 16.4496 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 0.0052 0.0052 0.0003 0.0003 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.2887 0.2041 ( 1612 PWs) bands (ev): 3.1914 3.1914 8.0680 8.0680 9.9319 9.9319 9.9432 9.9432 10.3451 10.3451 10.3921 10.3921 10.4904 10.4904 11.4772 11.4772 11.4941 11.4941 12.4981 12.4981 12.5433 12.5433 12.9293 12.9293 13.3034 13.3034 13.7838 13.7838 13.8082 13.8082 13.8577 13.8577 15.4529 15.4529 15.8990 15.8992 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 0.0012 0.0012 0.0002 0.0002 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.2887 0.3572 ( 1613 PWs) bands (ev): 3.8176 3.8176 7.7029 7.7029 9.5180 9.5180 9.9982 9.9982 10.2730 10.2730 10.6606 10.6606 10.7433 10.7433 11.4027 11.4027 11.5287 11.5287 12.2703 12.2703 12.3250 12.3250 12.9602 12.9602 13.1777 13.1777 13.7217 13.7217 13.7664 13.7664 13.7933 13.7933 14.8591 14.8591 15.0195 15.0195 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 0.1039 0.1039 0.0043 0.0043 0.0006 0.0006 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.2887-0.7144 ( 1609 PWs) bands (ev): 4.5160 4.5160 7.3920 7.3920 8.7938 8.7938 9.8711 9.8711 10.2087 10.2087 10.9456 10.9456 11.1160 11.1160 11.4019 11.4019 11.7058 11.7058 12.0460 12.0460 12.1612 12.1612 12.7771 12.7771 13.2734 13.2734 13.5141 13.5141 13.7315 13.7315 13.7633 13.7633 14.1728 14.1728 14.8390 14.8390 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 0.0535 0.0535 0.0054 0.0054 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.2887-0.5613 ( 1599 PWs) bands (ev): 4.6556 4.6556 7.4260 7.4260 8.5097 8.5097 9.6143 9.6143 10.2279 10.2279 10.9913 10.9913 11.3311 11.3311 11.6204 11.6204 11.7136 11.7136 11.9871 11.9871 12.0902 12.0902 12.4203 12.4203 13.3218 13.3218 13.4721 13.4721 13.8663 13.8663 13.9371 13.9371 14.0678 14.0678 14.8197 14.8197 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.2887-0.4082 ( 1604 PWs) bands (ev): 4.0521 4.0521 7.7973 7.7973 8.9104 8.9104 9.3627 9.3627 10.3384 10.3384 11.0373 11.0373 11.1407 11.1407 11.3185 11.3185 11.6609 11.6609 12.0027 12.0027 12.3043 12.3043 12.5871 12.5871 13.3709 13.3709 13.6170 13.6170 13.7958 13.7958 14.0348 14.0348 14.7531 14.7531 14.9858 14.9858 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 0.9961 0.9961 0.0005 0.0005 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.2887-0.2552 ( 1607 PWs) bands (ev): 3.3677 3.3677 8.1160 8.1160 9.2459 9.2459 9.4560 9.4560 10.4665 10.4665 10.8891 10.8891 10.9018 10.9018 11.1620 11.1620 11.5193 11.5193 12.3029 12.3029 12.5839 12.5839 12.7218 12.7218 13.5483 13.5483 13.6896 13.6896 13.7453 13.7453 13.9752 13.9752 15.1524 15.1524 16.2082 16.2082 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 0.5517 0.5517 0.0200 0.0200 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.4330-0.1531 ( 1607 PWs) bands (ev): 3.8001 3.8001 7.4036 7.4036 9.3439 9.3439 9.3557 9.3557 10.9138 10.9138 10.9271 10.9271 10.9447 10.9447 11.3186 11.3186 11.3446 11.3446 12.3256 12.3256 12.3817 12.3817 12.4638 12.4638 13.6243 13.6243 13.6789 13.6789 13.7494 13.7494 13.7863 13.7863 14.4285 14.4285 17.4754 17.4754 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9933 0.9933 0.7302 0.7302 0.0149 0.0149 0.0010 0.0010 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.4330-0.0000 ( 1598 PWs) bands (ev): 3.6501 3.6501 7.7655 7.7655 9.2043 9.2043 9.5792 9.5792 10.6386 10.6386 10.7657 10.7657 10.9300 10.9300 11.3070 11.3070 11.4907 11.4907 12.2883 12.2883 12.3482 12.3482 12.7634 12.7634 13.5169 13.5169 13.6955 13.6955 13.7370 13.7370 13.8428 13.8428 14.7167 14.7167 16.2241 16.2241 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 0.4432 0.4432 0.0365 0.0365 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.4330 0.1531 ( 1613 PWs) bands (ev): 3.8176 3.8176 7.7029 7.7029 9.5180 9.5180 9.9982 9.9982 10.2730 10.2730 10.6606 10.6606 10.7433 10.7433 11.4027 11.4027 11.5287 11.5287 12.2703 12.2703 12.3250 12.3250 12.9601 12.9601 13.1777 13.1777 13.7217 13.7217 13.7664 13.7664 13.7933 13.7933 14.8591 14.8591 15.0195 15.0195 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 0.1039 0.1039 0.0043 0.0043 0.0006 0.0006 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.4330 0.3062 ( 1624 PWs) bands (ev): 4.2506 4.2506 7.4144 7.4144 9.8304 9.8304 9.9905 9.9905 10.3658 10.3658 10.3776 10.3776 10.9405 10.9405 11.3828 11.3828 11.3863 11.3863 12.3384 12.3384 12.3888 12.3888 12.7918 12.7918 13.0637 13.0637 13.6738 13.6738 13.6756 13.6756 13.7831 13.7831 14.4338 14.4338 14.6010 14.6010 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 0.7969 0.7969 0.7742 0.7742 0.0013 0.0013 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.4330-0.7655 ( 1616 PWs) bands (ev): 4.7372 4.7372 7.3230 7.3230 9.1682 9.1682 9.7424 9.7424 10.3638 10.3638 10.8496 10.8496 11.0550 11.0550 11.3132 11.3132 11.4719 11.4719 12.3069 12.3069 12.3436 12.3436 12.8011 12.8011 13.0310 13.0310 13.5237 13.5237 13.6276 13.6276 13.8111 13.8111 14.1324 14.1324 14.2574 14.2574 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 0.9915 0.9915 0.0002 0.0002 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.4330-0.6124 ( 1608 PWs) bands (ev): 4.9078 4.9078 7.6523 7.6523 8.2624 8.2624 9.8487 9.8487 10.0114 10.0114 11.0103 11.0103 11.2803 11.2803 11.4479 11.4479 11.6988 11.6988 12.0930 12.0930 12.2073 12.2073 12.6078 12.6078 13.1629 13.1629 13.3575 13.3575 13.7586 13.7586 13.9940 13.9940 14.0613 14.0613 14.3228 14.3228 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 0.0077 0.0077 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.4330-0.4593 ( 1599 PWs) bands (ev): 4.6556 4.6556 7.4260 7.4260 8.5097 8.5097 9.6143 9.6143 10.2279 10.2279 10.9913 10.9913 11.3311 11.3311 11.6204 11.6204 11.7136 11.7136 11.9871 11.9871 12.0902 12.0902 12.4203 12.4203 13.3218 13.3218 13.4721 13.4721 13.8663 13.8663 13.9371 13.9371 14.0678 14.0678 14.8197 14.8197 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.4330-0.3062 ( 1614 PWs) bands (ev): 4.1995 4.1995 7.1858 7.1858 9.2017 9.2017 9.3669 9.3669 10.6466 10.6466 11.0385 11.0385 11.0606 11.0606 11.3629 11.3629 11.6225 11.6225 12.0805 12.0805 12.2523 12.2523 12.4529 12.4529 13.5234 13.5234 13.6252 13.6252 13.7058 13.7058 13.8495 13.8495 14.2131 14.2131 16.0629 16.0629 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 0.9929 0.9929 0.2717 0.2717 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000-0.5774 0.2041 ( 1622 PWs) bands (ev): 4.3828 4.3828 6.6933 6.6933 9.3639 9.3639 9.3775 9.3775 11.0226 11.0226 11.0467 11.0467 11.0548 11.0548 11.3835 11.3835 11.4299 11.4299 12.1354 12.1354 12.2231 12.2231 12.2573 12.2573 13.5983 13.5983 13.6462 13.6462 13.6954 13.6954 13.7414 13.7414 14.0390 14.0390 17.4929 17.4929 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9990 0.9990 0.9676 0.9676 0.4462 0.4462 0.0265 0.0265 0.0000 0.0000 0.0000 0.0000 k = 0.0000-0.5774 0.3572 ( 1605 PWs) bands (ev): 4.4007 4.4007 6.9476 6.9476 9.1150 9.1150 9.5026 9.5026 10.7032 10.7032 10.9777 10.9777 11.0949 11.0949 11.5092 11.5092 11.5687 11.5687 12.0819 12.0819 12.1519 12.1519 12.4318 12.4318 13.5642 13.5642 13.6173 13.6173 13.7063 13.7063 13.7085 13.7085 14.0825 14.0825 16.0889 16.0889 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9999 0.9999 0.9960 0.9960 0.2653 0.2653 0.2346 0.2346 0.0000 0.0000 0.0000 0.0000 k = 0.0000-0.5774 0.5103 ( 1609 PWs) bands (ev): 4.5160 4.5160 7.3920 7.3920 8.7938 8.7938 9.8711 9.8711 10.2087 10.2087 10.9456 10.9456 11.1160 11.1160 11.4019 11.4019 11.7058 11.7058 12.0460 12.0460 12.1612 12.1612 12.7771 12.7771 13.2734 13.2734 13.5141 13.5141 13.7315 13.7315 13.7633 13.7633 14.1728 14.1728 14.8390 14.8390 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 0.0535 0.0535 0.0055 0.0055 0.0000 0.0000 0.0000 0.0000 k = 0.0000-0.5774 0.6634 ( 1616 PWs) bands (ev): 4.7372 4.7372 7.3230 7.3230 9.1682 9.1682 9.7424 9.7424 10.3638 10.3638 10.8496 10.8496 11.0550 11.0550 11.3132 11.3132 11.4719 11.4719 12.3069 12.3069 12.3436 12.3436 12.8011 12.8011 13.0310 13.0310 13.5237 13.5237 13.6276 13.6276 13.8111 13.8111 14.1324 14.1324 14.2574 14.2574 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 0.9915 0.9915 0.0002 0.0002 0.0000 0.0000 0.0000 0.0000 k = 0.0000-0.5774-0.4082 ( 1604 PWs) bands (ev): 4.8701 4.8701 7.1663 7.1663 9.5213 9.5213 9.5736 9.5736 10.6467 10.6467 10.6551 10.6551 11.1893 11.1893 11.1932 11.1932 11.3021 11.3021 12.4510 12.4510 12.4928 12.4928 12.5439 12.5439 13.1945 13.1945 13.5257 13.5257 13.5631 13.5631 13.7721 13.7721 13.9633 13.9633 13.9647 13.9647 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 0.9999 0.9999 0.0028 0.0028 0.0000 0.0000 0.0000 0.0000 k = 0.1250 0.2165-0.1531 ( 1604 PWs) bands (ev): 2.8756 2.8756 8.4709 8.4709 9.4999 9.4999 9.6158 9.6158 10.3496 10.3496 10.4625 10.4625 10.8680 10.8680 11.3764 11.3764 11.4436 11.4436 12.6385 12.6385 12.6999 12.6999 12.9063 12.9063 13.5435 13.5435 13.7640 13.7640 13.8023 13.8023 13.9223 13.9223 15.9659 15.9659 16.4496 16.4496 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 0.0052 0.0052 0.0003 0.0003 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1250 0.2165-0.0000 ( 1592 PWs) bands (ev): 2.6793 2.6793 8.7999 8.7999 9.2386 9.2386 9.6570 9.6570 10.1677 10.1677 10.4621 10.4621 11.0825 11.0825 11.2622 11.2622 11.4616 11.4616 12.7261 12.7261 12.8550 12.8550 12.9200 12.9200 13.6392 13.6392 13.7425 13.7425 13.7982 13.7982 13.9641 13.9641 16.3679 16.3679 16.6221 16.6221 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9804 0.9804 0.0245 0.0245 0.0004 0.0004 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1250 0.2165 0.3062 ( 1598 PWs) bands (ev): 3.4282 3.4282 8.0475 8.0475 9.4724 9.4724 9.5885 9.5885 10.3784 10.3784 10.7312 10.7312 10.8048 10.8048 11.2677 11.2677 11.5603 11.5603 12.2873 12.2873 12.4966 12.4966 12.8578 12.8578 13.3946 13.3946 13.7251 13.7251 13.7667 13.7667 13.9434 13.9434 15.4947 15.4947 15.5495 15.5495 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 0.0828 0.0828 0.0042 0.0042 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1250 0.2165-0.7655 ( 1609 PWs) bands (ev): 4.1857 4.1857 7.5696 7.5696 8.9727 8.9727 9.5388 9.5388 10.3931 10.3931 10.9793 10.9793 11.0960 11.0960 11.2840 11.2840 11.7330 11.7330 12.0219 12.0219 12.2201 12.2201 12.6925 12.6925 13.3414 13.3414 13.6319 13.6319 13.7593 13.7593 13.8834 13.8834 14.4179 14.4179 15.2643 15.2643 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 0.9884 0.9884 0.0073 0.0073 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1250 0.2165-0.6124 ( 1614 PWs) bands (ev): 4.6451 4.6451 7.1928 7.1928 8.7438 8.7438 9.5800 9.5800 10.3635 10.3635 11.0719 11.0719 11.1101 11.1101 11.6172 11.6172 11.7536 11.7536 11.9796 11.9796 12.0567 12.0567 12.4902 12.4902 13.4205 13.4205 13.5016 13.5016 13.7181 13.7181 13.7943 13.7943 14.0936 14.0936 15.1951 15.1951 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 0.1317 0.1317 0.0006 0.0006 0.0000 0.0000 0.0000 0.0000 k = 0.1250 0.3608-0.2041 ( 1598 PWs) bands (ev): 3.6501 3.6501 7.7655 7.7655 9.2043 9.2043 9.5792 9.5792 10.6386 10.6386 10.7657 10.7657 10.9300 10.9300 11.3070 11.3070 11.4907 11.4907 12.2883 12.2883 12.3482 12.3482 12.7634 12.7634 13.5169 13.5169 13.6955 13.6955 13.7370 13.7370 13.8428 13.8428 14.7167 14.7167 16.2241 16.2241 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 0.4431 0.4431 0.0365 0.0365 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1250 0.3608-0.0510 ( 1607 PWs) bands (ev): 3.3677 3.3677 8.1160 8.1160 9.2459 9.2459 9.4560 9.4560 10.4665 10.4665 10.8891 10.8891 10.9018 10.9018 11.1620 11.1620 11.5193 11.5193 12.3029 12.3029 12.5839 12.5839 12.7218 12.7218 13.5483 13.5483 13.6896 13.6896 13.7453 13.7453 13.9752 13.9752 15.1524 15.1524 16.2082 16.2082 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 0.5517 0.5517 0.0200 0.0200 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1250 0.3608 0.1021 ( 1598 PWs) bands (ev): 3.4282 3.4282 8.0475 8.0475 9.4724 9.4724 9.5885 9.5885 10.3784 10.3784 10.7312 10.7312 10.8048 10.8048 11.2677 11.2677 11.5603 11.5603 12.2873 12.2873 12.4966 12.4966 12.8578 12.8578 13.3946 13.3946 13.7251 13.7251 13.7667 13.7667 13.9434 13.9434 15.4947 15.4947 15.5495 15.5495 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 0.0828 0.0828 0.0042 0.0042 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1250 0.3608 0.2552 ( 1613 PWs) bands (ev): 3.8176 3.8176 7.7029 7.7029 9.5180 9.5180 9.9982 9.9982 10.2730 10.2730 10.6606 10.6606 10.7433 10.7433 11.4027 11.4027 11.5287 11.5287 12.2703 12.2703 12.3250 12.3250 12.9601 12.9601 13.1777 13.1777 13.7217 13.7217 13.7664 13.7664 13.7933 13.7933 14.8591 14.8591 15.0195 15.0195 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 0.1040 0.1040 0.0043 0.0043 0.0006 0.0006 0.0000 0.0000 0.0000 0.0000 k = 0.1250 0.3608-0.8165 ( 1613 PWs) bands (ev): 4.4045 4.4045 7.5058 7.5058 9.1841 9.1841 9.6777 9.6777 10.3388 10.3388 10.8459 10.8459 11.0051 11.0051 11.3030 11.3030 11.6467 11.6467 12.1690 12.1690 12.2160 12.2160 12.9113 12.9113 13.0654 13.0654 13.6533 13.6533 13.6743 13.6743 13.8516 13.8516 14.3900 14.3900 14.5754 14.5754 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 0.9466 0.9466 0.7906 0.7906 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1250 0.3608-0.6634 ( 1610 PWs) bands (ev): 4.8483 4.8483 7.6153 7.6153 8.4437 8.4437 9.5376 9.5376 10.2212 10.2212 11.0658 11.0658 11.1890 11.1890 11.3947 11.3947 11.7778 11.7778 12.0139 12.0139 12.1797 12.1797 12.6702 12.6702 13.2292 13.2292 13.4537 13.4537 13.6588 13.6588 13.8355 13.8355 14.1366 14.1366 14.3629 14.3629 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 0.9221 0.9221 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1250 0.3608-0.5103 ( 1604 PWs) bands (ev): 4.7272 4.7272 7.7276 7.7276 8.3111 8.3111 9.5365 9.5365 10.1897 10.1897 11.0538 11.0538 11.3071 11.3071 11.4005 11.4005 11.9023 11.9023 11.9825 11.9825 12.0477 12.0477 12.5140 12.5140 13.2717 13.2717 13.5004 13.5004 13.7959 13.7959 14.0048 14.0048 14.0660 14.0660 14.5358 14.5358 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 0.0005 0.0005 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1250 0.3608-0.3572 ( 1609 PWs) bands (ev): 4.1857 4.1857 7.5696 7.5696 8.9727 8.9727 9.5388 9.5388 10.3931 10.3931 10.9793 10.9793 11.0960 11.0960 11.2840 11.2840 11.7330 11.7330 12.0219 12.0219 12.2201 12.2201 12.6925 12.6925 13.3414 13.3414 13.6319 13.6319 13.7593 13.7593 13.8834 13.8834 14.4179 14.4179 15.2643 15.2643 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 0.9884 0.9884 0.0073 0.0073 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1250-0.6495 0.1531 ( 1605 PWs) bands (ev): 4.4007 4.4007 6.9476 6.9476 9.1150 9.1150 9.5026 9.5026 10.7032 10.7032 10.9777 10.9777 11.0949 11.0949 11.5092 11.5092 11.5687 11.5687 12.0819 12.0819 12.1519 12.1519 12.4318 12.4318 13.5642 13.5642 13.6173 13.6173 13.7063 13.7063 13.7085 13.7085 14.0825 14.0825 16.0889 16.0889 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9999 0.9999 0.9960 0.9960 0.2652 0.2652 0.2345 0.2345 0.0000 0.0000 0.0000 0.0000 k = 0.1250-0.6495 0.3062 ( 1614 PWs) bands (ev): 4.1995 4.1995 7.1858 7.1858 9.2017 9.2017 9.3669 9.3669 10.6466 10.6466 11.0385 11.0385 11.0606 11.0606 11.3629 11.3629 11.6225 11.6225 12.0805 12.0805 12.2523 12.2523 12.4529 12.4529 13.5234 13.5234 13.6252 13.6252 13.7058 13.7058 13.8495 13.8495 14.2131 14.2131 16.0629 16.0629 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 0.9929 0.9929 0.2718 0.2718 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1250-0.6495 0.4593 ( 1609 PWs) bands (ev): 4.1857 4.1857 7.5696 7.5696 8.9727 8.9727 9.5388 9.5388 10.3931 10.3931 10.9793 10.9793 11.0960 11.0960 11.2840 11.2840 11.7330 11.7330 12.0218 12.0218 12.2201 12.2201 12.6925 12.6925 13.3414 13.3414 13.6319 13.6319 13.7592 13.7592 13.8834 13.8834 14.4179 14.4179 15.2643 15.2643 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 0.9884 0.9884 0.0073 0.0073 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1250-0.6495 0.6124 ( 1613 PWs) bands (ev): 4.4045 4.4045 7.5058 7.5058 9.1841 9.1841 9.6777 9.6777 10.3388 10.3388 10.8459 10.8459 11.0051 11.0051 11.3030 11.3030 11.6467 11.6467 12.1690 12.1690 12.2160 12.2160 12.9113 12.9113 13.0654 13.0654 13.6533 13.6533 13.6743 13.6743 13.8516 13.8516 14.3900 14.3900 14.5754 14.5754 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 0.9466 0.9466 0.7906 0.7906 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1250-0.6495-0.4593 ( 1616 PWs) bands (ev): 4.7372 4.7372 7.3230 7.3230 9.1682 9.1682 9.7424 9.7424 10.3638 10.3638 10.8496 10.8496 11.0550 11.0550 11.3132 11.3132 11.4719 11.4719 12.3069 12.3069 12.3436 12.3436 12.8011 12.8011 13.0310 13.0310 13.5237 13.5237 13.6276 13.6276 13.8111 13.8111 14.1324 14.1324 14.2574 14.2574 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 0.9915 0.9915 0.0002 0.0002 0.0000 0.0000 0.0000 0.0000 k = 0.1250-0.6495-0.3062 ( 1626 PWs) bands (ev): 4.9251 4.9251 7.4105 7.4105 8.9748 8.9748 9.3594 9.3594 10.4234 10.4234 11.0113 11.0113 11.1037 11.1037 11.2711 11.2711 11.5537 11.5537 12.1822 12.1822 12.4033 12.4033 12.8884 12.8884 12.9259 12.9259 13.5098 13.5098 13.5596 13.5596 13.8250 13.8250 13.9906 13.9906 14.1800 14.1800 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 0.9999 0.9999 0.0001 0.0001 0.0000 0.0000 0.0000 0.0000 k = 0.1250-0.6495-0.1531 ( 1610 PWs) bands (ev): 4.8483 4.8483 7.6153 7.6153 8.4437 8.4437 9.5376 9.5376 10.2212 10.2212 11.0658 11.0658 11.1890 11.1890 11.3947 11.3947 11.7778 11.7778 12.0139 12.0139 12.1797 12.1797 12.6702 12.6702 13.2292 13.2292 13.4537 13.4537 13.6588 13.6588 13.8355 13.8355 14.1366 14.1366 14.3629 14.3629 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 0.9221 0.9221 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1250-0.6495 0.0000 ( 1614 PWs) bands (ev): 4.6451 4.6451 7.1928 7.1928 8.7438 8.7438 9.5800 9.5800 10.3635 10.3635 11.0719 11.0719 11.1101 11.1101 11.6172 11.6172 11.7536 11.7536 11.9796 11.9796 12.0567 12.0567 12.4902 12.4902 13.4205 13.4205 13.5016 13.5016 13.7181 13.7181 13.7943 13.7943 14.0936 14.0936 15.1951 15.1951 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 0.1317 0.1317 0.0006 0.0006 0.0000 0.0000 0.0000 0.0000 k = 0.2500-0.7217 0.1021 ( 1609 PWs) bands (ev): 4.5160 4.5160 7.3920 7.3920 8.7938 8.7938 9.8711 9.8711 10.2087 10.2087 10.9456 10.9456 11.1160 11.1160 11.4019 11.4019 11.7058 11.7058 12.0460 12.0460 12.1612 12.1612 12.7771 12.7771 13.2734 13.2734 13.5141 13.5141 13.7315 13.7315 13.7633 13.7633 14.1728 14.1728 14.8390 14.8390 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 0.0535 0.0535 0.0054 0.0054 0.0000 0.0000 0.0000 0.0000 k = 0.2500-0.7217 0.2552 ( 1609 PWs) bands (ev): 4.1857 4.1857 7.5696 7.5696 8.9727 8.9727 9.5388 9.5388 10.3931 10.3931 10.9793 10.9793 11.0960 11.0960 11.2840 11.2840 11.7330 11.7330 12.0218 12.0218 12.2201 12.2201 12.6925 12.6925 13.3414 13.3414 13.6319 13.6319 13.7593 13.7593 13.8834 13.8834 14.4179 14.4179 15.2643 15.2643 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 0.9884 0.9884 0.0073 0.0073 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500-0.7217 0.4082 ( 1604 PWs) bands (ev): 4.0521 4.0521 7.7973 7.7973 8.9104 8.9104 9.3627 9.3627 10.3384 10.3384 11.0373 11.0373 11.1407 11.1407 11.3185 11.3185 11.6609 11.6609 12.0027 12.0027 12.3043 12.3043 12.5871 12.5871 13.3709 13.3709 13.6170 13.6170 13.7958 13.7958 14.0348 14.0348 14.7531 14.7531 14.9858 14.9858 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 0.9961 0.9961 0.0005 0.0005 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500-0.7217-0.3572 ( 1610 PWs) bands (ev): 4.8483 4.8483 7.6153 7.6153 8.4437 8.4437 9.5376 9.5376 10.2212 10.2212 11.0658 11.0658 11.1890 11.1890 11.3947 11.3947 11.7778 11.7778 12.0139 12.0139 12.1797 12.1797 12.6702 12.6702 13.2292 13.2292 13.4537 13.4537 13.6588 13.6588 13.8355 13.8355 14.1366 14.1366 14.3629 14.3629 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 0.9221 0.9221 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500-0.7217-0.2041 ( 1604 PWs) bands (ev): 4.9835 4.9835 8.0746 8.0746 8.0858 8.0858 9.1657 9.1657 10.3152 10.3152 11.1533 11.1533 11.1572 11.1572 11.3683 11.3683 11.8159 11.8159 11.8817 11.8817 12.3290 12.3290 12.6590 12.6590 13.3243 13.3243 13.4603 13.4603 13.5828 13.5828 13.5881 13.5881 14.1630 14.1630 14.1845 14.1845 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 0.9997 0.9997 0.9995 0.9995 0.0000 0.0000 0.0000 0.0000 k = 0.2500-0.5774 0.0510 ( 1599 PWs) bands (ev): 4.6556 4.6556 7.4260 7.4260 8.5097 8.5097 9.6143 9.6143 10.2279 10.2279 10.9913 10.9913 11.3310 11.3310 11.6204 11.6204 11.7136 11.7136 11.9871 11.9871 12.0902 12.0902 12.4203 12.4203 13.3218 13.3218 13.4721 13.4721 13.8663 13.8663 13.9371 13.9371 14.0678 14.0678 14.8197 14.8197 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500-0.5774 0.2041 ( 1614 PWs) bands (ev): 4.6451 4.6451 7.1928 7.1928 8.7438 8.7438 9.5800 9.5800 10.3635 10.3635 11.0719 11.0719 11.1101 11.1101 11.6172 11.6172 11.7536 11.7536 11.9796 11.9796 12.0567 12.0567 12.4902 12.4902 13.4205 13.4205 13.5016 13.5016 13.7181 13.7181 13.7943 13.7943 14.0936 14.0936 15.1951 15.1951 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 0.1316 0.1316 0.0006 0.0006 0.0000 0.0000 0.0000 0.0000 k = 0.2500-0.5774 0.5103 ( 1604 PWs) bands (ev): 4.7272 4.7272 7.7276 7.7276 8.3111 8.3111 9.5365 9.5365 10.1897 10.1897 11.0538 11.0538 11.3071 11.3071 11.4005 11.4005 11.9023 11.9023 11.9825 11.9825 12.0477 12.0477 12.5140 12.5140 13.2717 13.2717 13.5004 13.5004 13.7959 13.7959 14.0048 14.0048 14.0660 14.0660 14.5358 14.5358 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 0.0005 0.0005 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500-0.5774-0.5613 ( 1610 PWs) bands (ev): 4.8483 4.8483 7.6153 7.6153 8.4437 8.4437 9.5376 9.5376 10.2212 10.2212 11.0658 11.0658 11.1890 11.1890 11.3947 11.3947 11.7778 11.7778 12.0139 12.0139 12.1797 12.1797 12.6702 12.6702 13.2292 13.2292 13.4537 13.4537 13.6588 13.6588 13.8355 13.8355 14.1366 14.1366 14.3629 14.3629 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 0.9221 0.9221 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500-0.5774-0.4082 ( 1608 PWs) bands (ev): 4.9078 4.9078 7.6523 7.6523 8.2624 8.2624 9.8487 9.8487 10.0114 10.0114 11.0103 11.0103 11.2803 11.2803 11.4479 11.4479 11.6988 11.6988 12.0930 12.0930 12.2073 12.2073 12.6078 12.6078 13.1629 13.1629 13.3575 13.3575 13.7586 13.7586 13.9940 13.9940 14.0613 14.0613 14.3228 14.3228 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 0.0077 0.0077 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 the Fermi energy is 13.6924 ev ! total energy = -195.13600328 Ry Harris-Foulkes estimate = -195.13600329 Ry estimated scf accuracy < 6.3E-09 Ry The total energy is the sum of the following terms: one-electron contribution = 12.06121036 Ry hartree contribution = 29.07379841 Ry xc contribution = -98.63523233 Ry ewald contribution = -137.63506640 Ry smearing contrib. (-TS) = -0.00071333 Ry convergence has been achieved in 10 iterations Writing output data file Fe3Si.save init_run : 1.34s CPU 1.43s WALL ( 1 calls) electrons : 34.18s CPU 35.31s WALL ( 1 calls) Called by init_run: wfcinit : 1.20s CPU 1.25s WALL ( 1 calls) potinit : 0.01s CPU 0.01s WALL ( 1 calls) Called by electrons: c_bands : 28.17s CPU 29.15s WALL ( 10 calls) sum_band : 5.48s CPU 5.57s WALL ( 10 calls) v_of_rho : 0.02s CPU 0.02s WALL ( 11 calls) v_h : 0.00s CPU 0.00s WALL ( 11 calls) v_xc : 0.02s CPU 0.02s WALL ( 11 calls) newd : 0.50s CPU 0.52s WALL ( 11 calls) mix_rho : 0.02s CPU 0.01s WALL ( 10 calls) Called by c_bands: init_us_2 : 0.05s CPU 0.07s WALL ( 1365 calls) cegterg : 26.90s CPU 27.48s WALL ( 650 calls) Called by sum_band: sum_band:bec : 2.57s CPU 2.61s WALL ( 650 calls) addusdens : 0.12s CPU 0.14s WALL ( 10 calls) Called by *egterg: h_psi : 14.84s CPU 15.37s WALL ( 2720 calls) s_psi : 1.38s CPU 1.42s WALL ( 2720 calls) g_psi : 0.02s CPU 0.03s WALL ( 2005 calls) cdiaghg : 9.66s CPU 9.79s WALL ( 2655 calls) cegterg:over : 0.59s CPU 0.63s WALL ( 2005 calls) cegterg:upda : 0.50s CPU 0.44s WALL ( 2005 calls) cegterg:last : 0.20s CPU 0.18s WALL ( 655 calls) cdiaghg:chol : 0.51s CPU 0.53s WALL ( 2655 calls) cdiaghg:inve : 0.25s CPU 0.26s WALL ( 2655 calls) cdiaghg:para : 0.58s CPU 0.58s WALL ( 5310 calls) Called by h_psi: h_psi:vloc : 12.10s CPU 12.43s WALL ( 2720 calls) h_psi:vnl : 2.73s CPU 2.92s WALL ( 2720 calls) add_vuspsi : 1.50s CPU 1.65s WALL ( 2720 calls) General routines calbec : 1.66s CPU 1.66s WALL ( 3370 calls) fft : 0.04s CPU 0.05s WALL ( 325 calls) ffts : 0.02s CPU 0.01s WALL ( 84 calls) fftw : 13.40s CPU 13.73s WALL ( 325416 calls) interpolate : 0.03s CPU 0.02s WALL ( 84 calls) Parallel routines fft_scatter : 6.89s CPU 6.95s WALL ( 325825 calls) PWSCF : 38.53s CPU 41.92s WALL This run was terminated on: 18:13:56 5Jan2017 =------------------------------------------------------------------------------= JOB DONE. =------------------------------------------------------------------------------=