Program PWSCF v.5.3.0 (svn rev. 11974) starts on 5Jan2017 at 20:55:13 This program is part of the open-source Quantum ESPRESSO suite for quantum simulation of materials; please cite "P. Giannozzi et al., J. Phys.:Condens. Matter 21 395502 (2009); URL http://www.quantum-espresso.org", in publications or presentations arising from this work. More details at http://www.quantum-espresso.org/quote Parallel version (MPI), running on 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 Ni.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 23 17 5 452 280 50 Max 24 18 6 456 295 53 Sum 847 637 199 16361 10417 1837 bravais-lattice index = 14 lattice parameter (alat) = 7.2090 a.u. unit-cell volume = 264.9176 (a.u.)^3 number of atoms/cell = 3 number of atomic types = 2 number of electrons = 18.00 number of Kohn-Sham states= 26 kinetic-energy cutoff = 44.0000 Ry charge density cutoff = 236.0000 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)= 7.209004 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 Ni read from file: /users/gautes/Pseudo/Ni.rel-pbe-n-rrkjus_psl.1.0.0.UPF MD5 check sum: 9d95a5a85785a32f0d1fefdc4874c578 Pseudo is Ultrasoft + core correction, Zval = 10.0 Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9656 Using radial grid of 1195 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 Ni 10.00 58.69340 Ni( 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: 16361 G-vectors FFT dimensions: ( 36, 36, 36) Smooth grid: 10417 G-vectors FFT dimensions: ( 32, 32, 32) Largest allocated arrays est. size (Mb) dimensions Kohn-Sham Wavefunctions 0.04 Mb ( 90, 26) NL pseudopotentials 0.07 Mb ( 45, 102) Each V/rho on FFT grid 0.02 Mb ( 1296) Each G-vector array 0.00 Mb ( 456) G-vector shells 0.00 Mb ( 170) Largest temporary arrays est. size (Mb) dimensions Auxiliary wavefunctions 0.14 Mb ( 90, 104) Each subspace H/S matrix 0.01 Mb ( 26, 26) Each matrix 0.08 Mb ( 102, 2, 26) Arrays for rho mixing 0.16 Mb ( 1296, 8) Initial potential from superposition of free atoms starting charge 17.99865, renormalised to 18.00000 Starting wfc are 34 randomized atomic wfcs total cpu time spent up to now is 3.1 secs per-process dynamical memory: 21.4 Mb Self-consistent Calculation iteration # 1 ecut= 44.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.00E-02, avg # of iterations = 4.0 total cpu time spent up to now is 5.5 secs total energy = -123.27243868 Ry Harris-Foulkes estimate = -123.53719282 Ry estimated scf accuracy < 0.33446883 Ry iteration # 2 ecut= 44.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.86E-03, avg # of iterations = 3.5 total cpu time spent up to now is 7.9 secs total energy = -122.58269313 Ry Harris-Foulkes estimate = -124.28211675 Ry estimated scf accuracy < 8.82181577 Ry iteration # 3 ecut= 44.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.86E-03, avg # of iterations = 3.1 total cpu time spent up to now is 10.3 secs total energy = -123.47532548 Ry Harris-Foulkes estimate = -123.48347599 Ry estimated scf accuracy < 0.03970581 Ry iteration # 4 ecut= 44.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.21E-04, avg # of iterations = 1.3 total cpu time spent up to now is 12.1 secs total energy = -123.47892400 Ry Harris-Foulkes estimate = -123.47911178 Ry estimated scf accuracy < 0.00065457 Ry iteration # 5 ecut= 44.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.64E-06, avg # of iterations = 4.3 total cpu time spent up to now is 14.9 secs total energy = -123.47937237 Ry Harris-Foulkes estimate = -123.47939289 Ry estimated scf accuracy < 0.00011060 Ry iteration # 6 ecut= 44.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 6.14E-07, avg # of iterations = 1.0 total cpu time spent up to now is 16.3 secs total energy = -123.47937840 Ry Harris-Foulkes estimate = -123.47937976 Ry estimated scf accuracy < 0.00000514 Ry iteration # 7 ecut= 44.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.85E-08, avg # of iterations = 2.7 total cpu time spent up to now is 18.1 secs total energy = -123.47937896 Ry Harris-Foulkes estimate = -123.47937915 Ry estimated scf accuracy < 0.00000103 Ry iteration # 8 ecut= 44.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 5.73E-09, avg # of iterations = 2.3 total cpu time spent up to now is 19.8 secs End of self-consistent calculation k = 0.0000 0.0000 0.0000 ( 1291 PWs) bands (ev): -1.8272 -1.8272 6.8287 6.8287 6.8287 6.8287 6.8892 6.8892 8.5536 8.5536 8.5536 8.5536 11.8718 11.8718 13.8205 13.8205 13.8205 13.8205 13.8672 13.8672 14.2520 14.2520 14.3901 14.3901 14.3901 14.3901 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 0.9999 0.9999 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 0.1531 ( 1309 PWs) bands (ev): -1.5951 -1.5951 6.3873 6.3873 6.8972 6.8972 6.9462 6.9462 8.5057 8.5057 8.5194 8.5194 11.2523 11.2523 12.7330 12.7330 12.9554 12.9554 12.9753 12.9753 15.0846 15.0846 15.1123 15.1123 16.1650 16.1650 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.0000 0.3062 ( 1323 PWs) bands (ev): -0.9076 -0.9076 5.1573 5.1573 7.0569 7.0569 7.1287 7.1287 8.4455 8.4455 8.4964 8.4964 9.6236 9.6236 11.9381 11.9381 11.9828 11.9828 13.2386 13.2386 14.5702 14.5702 14.6021 14.6021 15.5968 15.5968 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9909 0.9909 0.8026 0.8026 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.0000 0.4593 ( 1302 PWs) bands (ev): 0.2014 0.2014 3.4803 3.4803 7.1846 7.1846 7.2822 7.2822 8.5040 8.5040 8.6335 8.6335 8.7013 8.7013 11.0265 11.0265 11.0891 11.0891 13.7413 13.7413 14.0524 14.0524 14.1150 14.1150 14.9774 14.9774 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.0000-0.6124 ( 1308 PWs) bands (ev): 1.4225 1.4225 2.0198 2.0198 7.2197 7.2197 7.3242 7.3242 8.3324 8.3324 8.7249 8.7249 8.7902 8.7902 10.5921 10.5921 10.6610 10.6610 13.8930 13.8930 13.9214 13.9214 13.9653 13.9653 14.7492 14.7492 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.1443-0.0510 ( 1309 PWs) bands (ev): -1.5951 -1.5951 6.3873 6.3873 6.8972 6.8972 6.9462 6.9462 8.5057 8.5057 8.5194 8.5194 11.2523 11.2523 12.7330 12.7330 12.9554 12.9554 12.9753 12.9753 15.0846 15.0846 15.1123 15.1123 16.1650 16.1650 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.1443 0.1021 ( 1307 PWs) bands (ev): -1.5178 -1.5178 6.4219 6.4219 6.8587 6.8587 6.8996 6.8996 8.3549 8.3549 8.6106 8.6106 11.7859 11.7859 11.9279 11.9279 11.9923 11.9923 13.0333 13.0333 14.8429 14.8429 15.0748 15.0748 16.5256 16.5257 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9957 0.9957 0.6694 0.6694 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.1443 0.2552 ( 1322 PWs) bands (ev): -0.9821 -0.9821 5.6104 5.6104 6.9607 6.9607 7.0391 7.0391 8.1393 8.1393 8.6498 8.6498 10.0674 10.0674 11.1076 11.1076 11.7372 11.7372 12.6417 12.6417 15.0480 15.0480 15.3536 15.3536 16.2520 16.2520 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.1443 0.4082 ( 1306 PWs) bands (ev): -0.0124 -0.0124 4.1648 4.1648 7.0899 7.0899 7.1760 7.1760 8.0690 8.0690 8.7000 8.7000 8.8202 8.8202 10.4433 10.4433 10.8238 10.8238 12.8055 12.8055 15.2748 15.2748 15.5849 15.5849 16.0113 16.0113 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.1443-0.6634 ( 1305 PWs) bands (ev): 1.3048 1.3048 2.5118 2.5118 7.0113 7.0113 7.3025 7.3025 8.0094 8.0094 8.6031 8.6031 8.7510 8.7510 10.0675 10.0675 10.2292 10.2292 12.9325 12.9325 14.6369 14.6369 15.5522 15.5522 16.0181 16.0181 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.1443-0.5103 ( 1306 PWs) bands (ev): 0.8432 0.8432 3.0399 3.0399 6.8396 6.8396 7.4156 7.4156 8.2121 8.2121 8.4290 8.4290 8.7918 8.7918 9.8257 9.8257 10.8029 10.8029 13.2345 13.2345 14.3201 14.3201 15.0269 15.0269 16.5590 16.5590 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.1443-0.3572 ( 1314 PWs) bands (ev): -0.3816 -0.3816 4.6572 4.6572 6.7689 6.7689 7.3609 7.3609 8.2111 8.2111 8.6645 8.6645 9.0626 9.0626 10.2002 10.2002 11.9162 11.9162 13.8298 13.8298 14.2188 14.2188 14.4089 14.4089 17.1837 17.1837 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9982 0.9982 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.1443-0.2041 ( 1311 PWs) bands (ev): -1.2111 -1.2111 5.8426 5.8426 6.8208 6.8208 7.1142 7.1142 8.3356 8.3356 8.5780 8.5780 10.6431 10.6431 10.7573 10.7573 13.2823 13.2823 13.5022 13.5022 14.0482 14.0482 14.8907 14.8907 16.0776 16.0776 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.2887-0.1021 ( 1323 PWs) bands (ev): -0.9076 -0.9076 5.1573 5.1573 7.0569 7.0569 7.1287 7.1287 8.4455 8.4455 8.4964 8.4964 9.6236 9.6236 11.9381 11.9381 11.9828 11.9828 13.2386 13.2386 14.5702 14.5702 14.6021 14.6021 15.5968 15.5968 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9909 0.9909 0.8026 0.8026 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.2887 0.0510 ( 1322 PWs) bands (ev): -0.9821 -0.9821 5.6104 5.6104 6.9607 6.9607 7.0391 7.0391 8.1393 8.1393 8.6498 8.6498 10.0674 10.0674 11.1076 11.1076 11.7372 11.7372 12.6417 12.6417 15.0480 15.0480 15.3536 15.3536 16.2520 16.2520 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.2887 0.2041 ( 1299 PWs) bands (ev): -0.6027 -0.6027 5.6151 5.6151 6.9794 6.9794 7.0190 7.0190 7.5746 7.5746 8.7521 8.7521 10.2318 10.2318 10.3236 10.3236 10.4107 10.4107 11.7313 11.7313 14.0523 14.0523 17.1646 17.1646 17.9510 17.9515 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.2887 0.3572 ( 1303 PWs) bands (ev): 0.2115 0.2115 4.8371 4.8371 6.7545 6.7545 7.1491 7.1491 7.2476 7.2476 8.7933 8.7933 8.9013 8.9013 9.6792 9.6792 10.0021 10.0021 12.0929 12.0929 14.3910 14.3910 17.2003 17.2003 18.0205 18.0205 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0012 0.0012 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.2887-0.7144 ( 1301 PWs) bands (ev): 1.4007 1.4007 3.4585 3.4585 6.0801 6.0801 7.2567 7.2567 7.3705 7.3705 8.5216 8.5216 8.7055 8.7055 9.5295 9.5295 9.6063 9.6063 12.4082 12.4082 15.9476 15.9476 16.2094 16.2094 17.4806 17.4806 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.2887-0.5613 ( 1303 PWs) bands (ev): 1.8684 1.8684 2.8780 2.8780 5.7111 5.7111 7.4831 7.4831 7.6216 7.6216 8.2444 8.2444 8.8006 8.8006 9.2483 9.2483 10.0589 10.0589 12.6855 12.6855 15.4921 15.4921 16.7531 16.7531 18.2197 18.2197 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.2887-0.4082 ( 1312 PWs) bands (ev): 0.5707 0.5707 4.0400 4.0400 6.0213 6.0213 7.7199 7.7199 7.9376 7.9376 8.1355 8.1355 8.8644 8.8644 9.3341 9.3341 10.9339 10.9339 13.1495 13.1495 14.8847 14.8847 15.7186 15.7186 18.0073 18.0073 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.2887-0.2552 ( 1314 PWs) bands (ev): -0.3816 -0.3816 4.6572 4.6572 6.7689 6.7689 7.3609 7.3609 8.2111 8.2111 8.6645 8.6645 9.0626 9.0626 10.2002 10.2002 11.9162 11.9162 13.8298 13.8298 14.2188 14.2188 14.4089 14.4089 17.1837 17.1837 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9982 0.9982 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.4330-0.1531 ( 1302 PWs) bands (ev): 0.2014 0.2014 3.4803 3.4803 7.1846 7.1846 7.2822 7.2822 8.5040 8.5040 8.6335 8.6335 8.7013 8.7013 11.0265 11.0265 11.0891 11.0891 13.7413 13.7413 14.0524 14.0524 14.1150 14.1150 14.9774 14.9774 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.4330-0.0000 ( 1306 PWs) bands (ev): -0.0124 -0.0124 4.1648 4.1648 7.0899 7.0899 7.1760 7.1760 8.0690 8.0690 8.7000 8.7000 8.8202 8.8202 10.4433 10.4433 10.8238 10.8238 12.8055 12.8055 15.2748 15.2748 15.5849 15.5849 16.0113 16.0113 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.4330 0.1531 ( 1303 PWs) bands (ev): 0.2115 0.2115 4.8371 4.8371 6.7545 6.7545 7.1491 7.1491 7.2476 7.2476 8.7933 8.7933 8.9013 8.9013 9.6792 9.6792 10.0021 10.0021 12.0929 12.0929 14.3910 14.3910 17.2003 17.2003 18.0205 18.0205 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0012 0.0012 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.4330 0.3062 ( 1299 PWs) bands (ev): 0.8528 0.8528 4.9838 4.9838 5.6721 5.6721 7.2542 7.2542 7.2819 7.2819 8.8866 8.8866 8.9014 8.9014 9.0765 9.0765 9.1104 9.1104 11.7199 11.7199 13.6187 13.6187 19.3622 19.3622 19.4227 19.4227 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.4330-0.7655 ( 1305 PWs) bands (ev): 1.8191 1.8191 4.3835 4.3835 4.7298 4.7298 7.1589 7.1589 7.4666 7.4666 8.4758 8.4758 8.6023 8.6023 9.0741 9.0741 9.1412 9.1412 11.9848 11.9848 14.0782 14.0782 18.1260 18.1260 19.4603 19.4603 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.7781 0.7781 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.4330-0.6124 ( 1296 PWs) bands (ev): 2.6794 2.6794 3.1675 3.1675 4.6012 4.6012 7.0805 7.0805 7.6462 7.6462 8.2726 8.2726 8.6511 8.6511 9.1682 9.1682 9.4467 9.4467 12.3282 12.3282 15.7616 15.7616 16.8166 16.8166 18.5271 18.5271 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.4330-0.4593 ( 1303 PWs) bands (ev): 1.8684 1.8684 2.8780 2.8780 5.7111 5.7111 7.4831 7.4831 7.6216 7.6216 8.2444 8.2444 8.8006 8.8006 9.2483 9.2483 10.0589 10.0589 12.6855 12.6855 15.4921 15.4921 16.7531 16.7531 18.2197 18.2197 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.4330-0.3062 ( 1306 PWs) bands (ev): 0.8432 0.8432 3.0399 3.0399 6.8396 6.8396 7.4156 7.4156 8.2121 8.2121 8.4290 8.4290 8.7918 8.7918 9.8257 9.8257 10.8029 10.8029 13.2345 13.2345 14.3201 14.3201 15.0269 15.0269 16.5590 16.5590 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000-0.5774 0.2041 ( 1308 PWs) bands (ev): 1.4225 1.4225 2.0198 2.0198 7.2197 7.2197 7.3242 7.3242 8.3324 8.3324 8.7249 8.7249 8.7902 8.7902 10.5921 10.5921 10.6610 10.6610 13.8930 13.8930 13.9214 13.9214 13.9653 13.9653 14.7492 14.7492 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000-0.5774 0.3572 ( 1305 PWs) bands (ev): 1.3048 1.3048 2.5118 2.5118 7.0113 7.0113 7.3025 7.3025 8.0094 8.0094 8.6031 8.6031 8.7510 8.7510 10.0675 10.0675 10.2292 10.2292 12.9325 12.9325 14.6369 14.6369 15.5522 15.5522 16.0181 16.0181 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000-0.5774 0.5103 ( 1301 PWs) bands (ev): 1.4007 1.4007 3.4585 3.4585 6.0801 6.0801 7.2567 7.2567 7.3705 7.3705 8.5216 8.5216 8.7055 8.7055 9.5295 9.5295 9.6063 9.6063 12.4082 12.4082 15.9476 15.9476 16.2094 16.2094 17.4806 17.4806 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000-0.5774 0.6634 ( 1305 PWs) bands (ev): 1.8191 1.8191 4.3835 4.3835 4.7298 4.7298 7.1589 7.1589 7.4666 7.4666 8.4758 8.4758 8.6023 8.6023 9.0741 9.0741 9.1412 9.1412 11.9848 11.9848 14.0782 14.0782 18.1260 18.1260 19.4603 19.4603 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.7781 0.7781 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000-0.5774-0.4082 ( 1298 PWs) bands (ev): 2.1944 2.1944 3.9888 3.9888 4.7550 4.7550 7.5222 7.5222 7.5353 7.5353 8.3976 8.3976 8.5089 8.5089 8.6564 8.6564 8.9698 8.9698 11.7198 11.7198 13.5039 13.5039 20.4354 20.4355 20.4965 20.4966 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1250 0.2165-0.1531 ( 1322 PWs) bands (ev): -0.9821 -0.9821 5.6104 5.6104 6.9607 6.9607 7.0391 7.0391 8.1393 8.1393 8.6498 8.6498 10.0674 10.0674 11.1076 11.1076 11.7372 11.7372 12.6417 12.6417 15.0480 15.0480 15.3536 15.3536 16.2520 16.2520 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1250 0.2165-0.0000 ( 1311 PWs) bands (ev): -1.2111 -1.2111 5.8426 5.8426 6.8208 6.8208 7.1142 7.1142 8.3356 8.3356 8.5780 8.5780 10.6431 10.6431 10.7573 10.7573 13.2823 13.2823 13.5022 13.5022 14.0482 14.0482 14.8907 14.8907 16.0776 16.0776 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1250 0.2165 0.3062 ( 1315 PWs) bands (ev): -0.3052 -0.3052 4.9848 4.9848 6.6763 6.6763 7.3427 7.3427 7.7834 7.7834 8.7370 8.7370 9.1522 9.1522 9.8547 9.8547 11.1213 11.1213 12.8865 12.8865 14.8226 14.8226 15.7590 15.7590 16.3345 16.3345 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1250 0.2165-0.7655 ( 1305 PWs) bands (ev): 0.7831 0.7831 3.7929 3.7929 6.4257 6.4257 7.2118 7.2118 7.7164 7.7164 8.4064 8.4064 8.8492 8.8492 9.3973 9.3973 10.3713 10.3713 13.3056 13.3056 14.4254 14.4254 16.6244 16.6244 17.0893 17.0893 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1250 0.2165-0.6124 ( 1286 PWs) bands (ev): 2.0118 2.0118 2.4452 2.4452 6.4506 6.4506 6.8461 6.8461 7.7903 7.7903 8.5182 8.5182 8.6678 8.6678 9.4079 9.4079 9.9707 9.9707 13.3654 13.3654 14.2308 14.2308 17.4956 17.4956 17.6917 17.6917 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1250 0.3608-0.2041 ( 1306 PWs) bands (ev): -0.0124 -0.0124 4.1648 4.1648 7.0899 7.0899 7.1760 7.1760 8.0690 8.0690 8.7000 8.7000 8.8202 8.8202 10.4433 10.4433 10.8238 10.8238 12.8055 12.8055 15.2748 15.2748 15.5849 15.5849 16.0113 16.0113 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1250 0.3608-0.0510 ( 1314 PWs) bands (ev): -0.3816 -0.3816 4.6572 4.6572 6.7689 6.7689 7.3609 7.3609 8.2111 8.2111 8.6645 8.6645 9.0626 9.0626 10.2002 10.2002 11.9162 11.9162 13.8298 13.8298 14.2188 14.2188 14.4089 14.4089 17.1837 17.1837 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9982 0.9982 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1250 0.3608 0.1021 ( 1315 PWs) bands (ev): -0.3052 -0.3052 4.9848 4.9848 6.6763 6.6763 7.3427 7.3427 7.7834 7.7834 8.7370 8.7370 9.1522 9.1522 9.8547 9.8547 11.1213 11.1213 12.8865 12.8865 14.8226 14.8226 15.7590 15.7590 16.3345 16.3345 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1250 0.3608 0.2552 ( 1303 PWs) bands (ev): 0.2115 0.2115 4.8371 4.8371 6.7545 6.7545 7.1491 7.1491 7.2476 7.2476 8.7933 8.7933 8.9013 8.9013 9.6792 9.6792 10.0021 10.0021 12.0929 12.0929 14.3910 14.3910 17.2003 17.2003 18.0205 18.0205 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0012 0.0012 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1250 0.3608-0.8165 ( 1314 PWs) bands (ev): 1.1316 1.1316 4.3501 4.3501 5.8877 5.8877 6.5754 6.5754 7.6414 7.6414 8.4519 8.4519 8.9097 8.9097 9.0206 9.0206 9.7402 9.7402 12.4904 12.4904 14.5986 14.5986 16.4709 16.4709 19.3125 19.3125 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1250 0.3608-0.6634 ( 1298 PWs) bands (ev): 2.3278 2.3278 3.3079 3.3079 5.2475 5.2475 6.1965 6.1965 7.9554 7.9554 8.4116 8.4116 8.6082 8.6082 9.0630 9.0630 9.6482 9.6482 13.0491 13.0491 15.4199 15.4199 16.1429 16.1429 19.0736 19.0736 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1250 0.3608-0.5103 ( 1306 PWs) bands (ev): 1.9433 1.9433 3.3699 3.3699 5.4100 5.4100 6.5067 6.5067 8.0332 8.0332 8.1745 8.1745 8.8263 8.8263 9.0449 9.0449 9.8939 9.8939 13.5636 13.5636 14.5422 14.5422 17.3850 17.3850 18.4207 18.4207 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1250 0.3608-0.3572 ( 1305 PWs) bands (ev): 0.7831 0.7831 3.7929 3.7929 6.4257 6.4257 7.2118 7.2118 7.7164 7.7164 8.4064 8.4064 8.8492 8.8492 9.3973 9.3973 10.3713 10.3713 13.3056 13.3056 14.4254 14.4254 16.6244 16.6244 17.0893 17.0893 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1250-0.6495 0.1531 ( 1305 PWs) bands (ev): 1.3048 1.3048 2.5118 2.5118 7.0113 7.0113 7.3025 7.3025 8.0094 8.0094 8.6031 8.6031 8.7510 8.7510 10.0675 10.0675 10.2292 10.2292 12.9325 12.9325 14.6369 14.6369 15.5522 15.5522 16.0181 16.0181 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1250-0.6495 0.3062 ( 1306 PWs) bands (ev): 0.8432 0.8432 3.0399 3.0399 6.8396 6.8396 7.4156 7.4156 8.2121 8.2121 8.4290 8.4290 8.7918 8.7918 9.8257 9.8257 10.8029 10.8029 13.2345 13.2345 14.3201 14.3201 15.0269 15.0269 16.5590 16.5590 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1250-0.6495 0.4593 ( 1305 PWs) bands (ev): 0.7831 0.7831 3.7929 3.7929 6.4257 6.4257 7.2118 7.2118 7.7164 7.7164 8.4064 8.4064 8.8492 8.8492 9.3973 9.3973 10.3713 10.3713 13.3056 13.3056 14.4254 14.4254 16.6244 16.6244 17.0893 17.0893 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1250-0.6495 0.6124 ( 1314 PWs) bands (ev): 1.1316 1.1316 4.3501 4.3501 5.8877 5.8877 6.5754 6.5754 7.6414 7.6414 8.4519 8.4519 8.9097 8.9097 9.0206 9.0206 9.7402 9.7402 12.4904 12.4904 14.5986 14.5986 16.4709 16.4709 19.3125 19.3128 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1250-0.6495-0.4593 ( 1305 PWs) bands (ev): 1.8191 1.8191 4.3835 4.3835 4.7298 4.7298 7.1589 7.1589 7.4666 7.4666 8.4758 8.4758 8.6023 8.6023 9.0741 9.0741 9.1412 9.1412 11.9848 11.9848 14.0782 14.0782 18.1260 18.1260 19.4603 19.4603 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.7781 0.7781 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1250-0.6495-0.3062 ( 1298 PWs) bands (ev): 2.4378 2.4378 4.1227 4.1227 4.2763 4.2763 6.4481 6.4481 7.9454 7.9454 8.4128 8.4128 8.5060 8.5060 8.8918 8.8918 9.3725 9.3725 12.3868 12.3868 14.4711 14.4711 17.1569 17.1569 20.5157 20.5157 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1250-0.6495-0.1531 ( 1298 PWs) bands (ev): 2.3278 2.3278 3.3079 3.3079 5.2475 5.2475 6.1965 6.1965 7.9554 7.9554 8.4116 8.4116 8.6082 8.6082 9.0630 9.0630 9.6482 9.6482 13.0491 13.0491 15.4199 15.4199 16.1429 16.1429 19.0736 19.0736 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1250-0.6495 0.0000 ( 1286 PWs) bands (ev): 2.0118 2.0118 2.4452 2.4452 6.4506 6.4506 6.8461 6.8461 7.7903 7.7903 8.5182 8.5182 8.6678 8.6678 9.4079 9.4079 9.9707 9.9707 13.3654 13.3654 14.2308 14.2308 17.4956 17.4956 17.6917 17.6917 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500-0.7217 0.1021 ( 1301 PWs) bands (ev): 1.4007 1.4007 3.4585 3.4585 6.0801 6.0801 7.2567 7.2567 7.3705 7.3705 8.5216 8.5216 8.7055 8.7055 9.5295 9.5295 9.6063 9.6063 12.4082 12.4082 15.9476 15.9476 16.2094 16.2094 17.4806 17.4806 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500-0.7217 0.2552 ( 1305 PWs) bands (ev): 0.7831 0.7831 3.7929 3.7929 6.4257 6.4257 7.2118 7.2118 7.7164 7.7164 8.4064 8.4064 8.8492 8.8492 9.3973 9.3973 10.3713 10.3713 13.3056 13.3056 14.4254 14.4254 16.6244 16.6244 17.0893 17.0893 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500-0.7217 0.4082 ( 1312 PWs) bands (ev): 0.5707 0.5707 4.0400 4.0400 6.0213 6.0213 7.7199 7.7199 7.9376 7.9376 8.1355 8.1355 8.8644 8.8644 9.3341 9.3341 10.9339 10.9339 13.1495 13.1495 14.8847 14.8847 15.7186 15.7186 18.0072 18.0072 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500-0.7217-0.3572 ( 1298 PWs) bands (ev): 2.3278 2.3278 3.3079 3.3079 5.2475 5.2475 6.1965 6.1965 7.9554 7.9554 8.4116 8.4116 8.6082 8.6082 9.0630 9.0630 9.6482 9.6482 13.0491 13.0491 15.4199 15.4199 16.1429 16.1429 19.0736 19.0736 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500-0.7217-0.2041 ( 1316 PWs) bands (ev): 3.1263 3.1263 3.1417 3.1417 4.9698 4.9698 5.3110 5.3110 8.3025 8.3025 8.3468 8.3468 8.4969 8.4969 8.9063 8.9063 9.6525 9.6525 14.3382 14.3382 14.3620 14.3620 16.7660 16.7660 17.3678 17.3678 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500-0.5774 0.0510 ( 1303 PWs) bands (ev): 1.8684 1.8684 2.8780 2.8780 5.7111 5.7111 7.4831 7.4831 7.6216 7.6216 8.2444 8.2444 8.8006 8.8006 9.2483 9.2483 10.0589 10.0589 12.6855 12.6855 15.4921 15.4921 16.7531 16.7531 18.2197 18.2197 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500-0.5774 0.2041 ( 1286 PWs) bands (ev): 2.0118 2.0118 2.4452 2.4452 6.4506 6.4506 6.8461 6.8461 7.7903 7.7903 8.5182 8.5182 8.6678 8.6678 9.4079 9.4079 9.9707 9.9707 13.3654 13.3654 14.2308 14.2308 17.4956 17.4956 17.6917 17.6917 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500-0.5774 0.5103 ( 1306 PWs) bands (ev): 1.9433 1.9433 3.3699 3.3699 5.4100 5.4100 6.5067 6.5067 8.0332 8.0332 8.1745 8.1745 8.8263 8.8263 9.0449 9.0449 9.8939 9.8939 13.5636 13.5636 14.5422 14.5422 17.3850 17.3850 18.4207 18.4207 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500-0.5774-0.5613 ( 1298 PWs) bands (ev): 2.3278 2.3278 3.3079 3.3079 5.2475 5.2475 6.1965 6.1965 7.9554 7.9554 8.4116 8.4116 8.6082 8.6082 9.0630 9.0630 9.6482 9.6482 13.0491 13.0491 15.4199 15.4199 16.1429 16.1429 19.0736 19.0736 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500-0.5774-0.4082 ( 1296 PWs) bands (ev): 2.6794 2.6794 3.1675 3.1675 4.6012 4.6012 7.0805 7.0805 7.6462 7.6462 8.2726 8.2726 8.6511 8.6511 9.1682 9.1682 9.4467 9.4467 12.3282 12.3282 15.7616 15.7616 16.8166 16.8166 18.5271 18.5271 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 the Fermi energy is 12.0019 ev ! total energy = -123.47937916 Ry Harris-Foulkes estimate = -123.47937916 Ry estimated scf accuracy < 6.7E-09 Ry The total energy is the sum of the following terms: one-electron contribution = -26.17661283 Ry hartree contribution = 32.34089330 Ry xc contribution = -54.27549311 Ry ewald contribution = -75.36808208 Ry smearing contrib. (-TS) = -0.00008444 Ry convergence has been achieved in 8 iterations Writing output data file Si2Ni.save init_run : 0.65s CPU 1.16s WALL ( 1 calls) electrons : 16.08s CPU 16.67s WALL ( 1 calls) Called by init_run: wfcinit : 0.52s CPU 0.56s WALL ( 1 calls) potinit : 0.00s CPU 0.01s WALL ( 1 calls) Called by electrons: c_bands : 12.89s CPU 13.37s WALL ( 8 calls) sum_band : 2.85s CPU 2.92s WALL ( 8 calls) v_of_rho : 0.00s CPU 0.01s WALL ( 9 calls) v_h : 0.00s CPU 0.00s WALL ( 9 calls) v_xc : 0.00s CPU 0.01s WALL ( 9 calls) newd : 0.32s CPU 0.33s WALL ( 9 calls) mix_rho : 0.01s CPU 0.01s WALL ( 8 calls) Called by c_bands: init_us_2 : 0.02s CPU 0.04s WALL ( 1105 calls) cegterg : 12.25s CPU 12.60s WALL ( 520 calls) Called by sum_band: sum_band:bec : 1.55s CPU 1.60s WALL ( 520 calls) addusdens : 0.09s CPU 0.09s WALL ( 8 calls) Called by *egterg: h_psi : 6.56s CPU 6.75s WALL ( 2025 calls) s_psi : 0.50s CPU 0.53s WALL ( 2025 calls) g_psi : 0.00s CPU 0.01s WALL ( 1440 calls) cdiaghg : 4.66s CPU 4.79s WALL ( 1960 calls) cegterg:over : 0.33s CPU 0.31s WALL ( 1440 calls) cegterg:upda : 0.23s CPU 0.23s WALL ( 1440 calls) cegterg:last : 0.08s CPU 0.10s WALL ( 521 calls) cdiaghg:chol : 0.26s CPU 0.26s WALL ( 1960 calls) cdiaghg:inve : 0.06s CPU 0.07s WALL ( 1960 calls) cdiaghg:para : 0.32s CPU 0.33s WALL ( 3920 calls) Called by h_psi: h_psi:vloc : 5.37s CPU 5.49s WALL ( 2025 calls) h_psi:vnl : 1.19s CPU 1.25s WALL ( 2025 calls) add_vuspsi : 0.62s CPU 0.69s WALL ( 2025 calls) General routines calbec : 0.80s CPU 0.72s WALL ( 2545 calls) fft : 0.02s CPU 0.03s WALL ( 263 calls) ffts : 0.01s CPU 0.01s WALL ( 68 calls) fftw : 5.90s CPU 6.11s WALL ( 183328 calls) interpolate : 0.01s CPU 0.01s WALL ( 68 calls) Parallel routines fft_scatter : 3.90s CPU 3.93s WALL ( 183659 calls) PWSCF : 19.39s CPU 22.08s WALL This run was terminated on: 20:55:35 5Jan2017 =------------------------------------------------------------------------------= JOB DONE. =------------------------------------------------------------------------------=