Program PWSCF v.5.3.0 (svn rev. 11974) starts on 5Jan2017 at 18:12:36 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 26 20 6 547 371 63 Max 27 21 7 552 381 65 Sum 955 745 235 19795 13539 2277 bravais-lattice index = 14 lattice parameter (alat) = 7.6834 a.u. unit-cell volume = 320.7303 (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)= 7.683369 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 Ge read from file: /users/gautes/Pseudo/Ge.rel-pbe-n-rrkjus_psl.1.0.0.UPF MD5 check sum: 069ab8842bb693aa9ce6e533f48e0b78 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 1207 points, 6 beta functions with: l(1) = 0 l(2) = 0 l(3) = 1 l(4) = 1 l(5) = 1 l(6) = 1 Q(r) pseudized with 0 coefficients PseudoPot. # 2 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 atomic species valence mass pseudopotential Ge 4.00 72.64000 Ge( 1.00) Fe 8.00 55.84500 Fe( 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: 19795 G-vectors FFT dimensions: ( 40, 40, 40) Smooth grid: 13539 G-vectors FFT dimensions: ( 36, 36, 36) Largest allocated arrays est. size (Mb) dimensions Kohn-Sham Wavefunctions 0.06 Mb ( 108, 36) NL pseudopotentials 0.10 Mb ( 54, 116) Each V/rho on FFT grid 0.05 Mb ( 3200) Each G-vector array 0.00 Mb ( 552) G-vector shells 0.00 Mb ( 196) Largest temporary arrays est. size (Mb) dimensions Auxiliary wavefunctions 0.24 Mb ( 108, 144) Each subspace H/S matrix 0.02 Mb ( 36, 36) Each matrix 0.13 Mb ( 116, 2, 36) Arrays for rho mixing 0.39 Mb ( 3200, 8) Initial potential from superposition of free atoms starting charge 27.99769, renormalised to 28.00000 Starting wfc are 62 randomized atomic wfcs total cpu time spent up to now is 2.8 secs per-process dynamical memory: 21.4 Mb Self-consistent Calculation iteration # 1 ecut= 46.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.00E-02, avg # of iterations = 2.1 Threshold (ethr) on eigenvalues was too large: Diagonalizing with lowered threshold Davidson diagonalization with overlap ethr = 7.47E-04, avg # of iterations = 2.7 total cpu time spent up to now is 8.0 secs total energy = -195.29880261 Ry Harris-Foulkes estimate = -195.48118259 Ry estimated scf accuracy < 0.24915379 Ry iteration # 2 ecut= 46.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 8.90E-04, avg # of iterations = 4.0 total cpu time spent up to now is 12.3 secs total energy = -194.55468472 Ry Harris-Foulkes estimate = -196.69827599 Ry estimated scf accuracy < 23.26905287 Ry iteration # 3 ecut= 46.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 8.90E-04, avg # of iterations = 4.1 total cpu time spent up to now is 16.8 secs total energy = -195.33136343 Ry Harris-Foulkes estimate = -195.51812896 Ry estimated scf accuracy < 1.42539947 Ry iteration # 4 ecut= 46.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 8.90E-04, avg # of iterations = 2.8 total cpu time spent up to now is 19.9 secs total energy = -195.42697411 Ry Harris-Foulkes estimate = -195.43486077 Ry estimated scf accuracy < 0.02525763 Ry iteration # 5 ecut= 46.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 9.02E-05, avg # of iterations = 2.4 total cpu time spent up to now is 22.9 secs total energy = -195.43119538 Ry Harris-Foulkes estimate = -195.43143848 Ry estimated scf accuracy < 0.00103576 Ry iteration # 6 ecut= 46.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.70E-06, avg # of iterations = 4.5 total cpu time spent up to now is 27.1 secs total energy = -195.43167715 Ry Harris-Foulkes estimate = -195.43173587 Ry estimated scf accuracy < 0.00025275 Ry iteration # 7 ecut= 46.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 9.03E-07, avg # of iterations = 2.0 total cpu time spent up to now is 29.5 secs total energy = -195.43169675 Ry Harris-Foulkes estimate = -195.43169954 Ry estimated scf accuracy < 0.00001132 Ry iteration # 8 ecut= 46.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 4.04E-08, avg # of iterations = 4.2 total cpu time spent up to now is 33.7 secs total energy = -195.43170234 Ry Harris-Foulkes estimate = -195.43170336 Ry estimated scf accuracy < 0.00000368 Ry iteration # 9 ecut= 46.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.31E-08, avg # of iterations = 2.0 total cpu time spent up to now is 36.1 secs total energy = -195.43170286 Ry Harris-Foulkes estimate = -195.43170286 Ry estimated scf accuracy < 0.00000018 Ry iteration # 10 ecut= 46.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 6.45E-10, avg # of iterations = 4.0 total cpu time spent up to now is 40.0 secs total energy = -195.43170286 Ry Harris-Foulkes estimate = -195.43170295 Ry estimated scf accuracy < 0.00000030 Ry iteration # 11 ecut= 46.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 6.45E-10, avg # of iterations = 2.5 total cpu time spent up to now is 42.7 secs End of self-consistent calculation k = 0.0000 0.0000 0.0000 ( 1687 PWs) bands (ev): 1.1305 1.1305 9.0088 9.0088 9.0625 9.0625 9.0625 9.0625 9.5920 9.5920 9.5920 9.5920 10.9496 10.9496 10.9496 10.9496 10.9926 10.9926 12.7766 12.7766 12.7766 12.7766 12.8539 12.8539 13.1711 13.1711 13.1711 13.1711 13.1992 13.1992 13.1992 13.1992 15.2944 15.2944 16.9134 16.9134 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 0.0030 0.0030 0.0030 0.0030 0.0004 0.0004 0.0004 0.0004 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.0000 0.1531 ( 1705 PWs) bands (ev): 1.3233 1.3233 8.7306 8.7306 8.9591 8.9591 8.9889 8.9889 9.7990 9.7990 9.7992 9.7992 10.8873 10.8873 10.9186 10.9186 10.9486 10.9486 12.4890 12.4890 12.6134 12.6134 12.6430 12.6430 13.1391 13.1391 13.1494 13.1494 13.2428 13.2428 13.2530 13.2530 15.2832 15.2832 16.8589 16.8589 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 0.0307 0.0307 0.0146 0.0146 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.0000 0.3062 ( 1679 PWs) bands (ev): 1.8680 1.8680 7.8887 7.8887 8.8985 8.8985 8.9288 8.9288 10.1981 10.1981 10.2046 10.2046 10.6299 10.6299 10.8647 10.8647 10.8838 10.8838 12.1119 12.1119 12.2757 12.2757 12.2777 12.2777 13.0794 13.0794 13.1132 13.1132 13.2466 13.2466 13.2515 13.2515 14.8820 14.8820 16.2397 16.2397 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 0.7186 0.7186 0.1753 0.1753 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.0000 0.4593 ( 1679 PWs) bands (ev): 2.6179 2.6179 6.7845 6.7845 8.9028 8.9028 8.9329 8.9329 10.5037 10.5037 10.5194 10.5194 10.5355 10.5355 10.8957 10.8957 10.9283 10.9283 11.8655 11.8655 11.9449 11.9449 11.9753 11.9753 13.0305 13.0305 13.0851 13.0851 13.1481 13.1481 13.1903 13.1903 13.8476 13.8476 16.2988 16.2988 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 0.9893 0.9893 0.6256 0.6256 0.0160 0.0160 0.0007 0.0007 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.0000-0.6124 ( 1694 PWs) bands (ev): 3.0705 3.0705 6.1744 6.1744 8.9156 8.9156 8.9456 8.9456 10.5682 10.5682 10.6050 10.6050 10.6109 10.6109 10.9763 10.9763 11.0294 11.0294 11.7092 11.7092 11.7987 11.7987 11.8362 11.8362 13.0039 13.0039 13.0464 13.0464 13.1049 13.1049 13.1528 13.1528 13.4260 13.4260 16.3548 16.3548 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 0.9985 0.9985 0.9664 0.9664 0.2812 0.2812 0.0114 0.0114 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.1443-0.0510 ( 1705 PWs) bands (ev): 1.3233 1.3233 8.7306 8.7306 8.9591 8.9591 8.9889 8.9889 9.7990 9.7990 9.7992 9.7992 10.8873 10.8873 10.9186 10.9186 10.9486 10.9486 12.4890 12.4890 12.6134 12.6134 12.6430 12.6430 13.1391 13.1391 13.1494 13.1494 13.2428 13.2428 13.2530 13.2530 15.2832 15.2832 16.8589 16.8589 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 0.0307 0.0307 0.0146 0.0146 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.1443 0.1021 ( 1719 PWs) bands (ev): 1.3867 1.3867 8.4366 8.4366 9.1342 9.1342 9.1695 9.1695 9.7168 9.7168 9.8457 9.8457 10.7455 10.7455 10.9714 10.9714 11.0006 11.0006 12.4973 12.4973 12.5281 12.5281 12.5768 12.5768 13.0621 13.0621 13.1810 13.1810 13.1990 13.1990 13.2920 13.2920 15.1586 15.1586 16.5514 16.5514 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 0.9007 0.9007 0.0015 0.0015 0.0004 0.0004 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.1443 0.2552 ( 1689 PWs) bands (ev): 1.8116 1.8116 7.9154 7.9154 9.0374 9.0374 9.1738 9.1738 10.0143 10.0143 10.1207 10.1207 10.4844 10.4844 10.9256 10.9256 10.9922 10.9922 12.1326 12.1326 12.2203 12.2203 12.4094 12.4094 12.9684 12.9684 13.1564 13.1564 13.1870 13.1870 13.3146 13.3146 15.0324 15.0324 15.6343 15.6343 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 0.0088 0.0088 0.0009 0.0009 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.1443 0.4082 ( 1689 PWs) bands (ev): 2.4965 2.4965 7.1459 7.1459 8.7599 8.7599 9.1327 9.1327 10.2664 10.2664 10.3759 10.3759 10.5299 10.5299 10.8710 10.8710 11.0487 11.0487 11.8095 11.8095 11.8867 11.8867 12.2535 12.2535 12.9434 12.9434 13.0915 13.0915 13.1325 13.1325 13.2362 13.2362 14.1327 14.1327 15.3217 15.3217 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 0.5112 0.5112 0.0488 0.0488 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.1443-0.6634 ( 1695 PWs) bands (ev): 3.1012 3.1012 6.4136 6.4136 8.6615 8.6615 9.0526 9.0526 10.2947 10.2947 10.5470 10.5470 10.6477 10.6477 11.0745 11.0745 11.1425 11.1425 11.6457 11.6457 11.7202 11.7202 11.9848 11.9848 12.9808 12.9808 13.0157 13.0157 13.1071 13.1071 13.1184 13.1184 13.4733 13.4733 15.3029 15.3029 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 0.9997 0.9997 0.9964 0.9964 0.2494 0.2494 0.1266 0.1266 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.1443-0.5103 ( 1696 PWs) bands (ev): 2.9486 2.9486 6.6118 6.6118 8.7373 8.7373 8.9299 8.9299 10.2499 10.2499 10.5987 10.5987 10.6300 10.6300 10.9581 10.9581 11.1730 11.1730 11.6335 11.6335 11.8189 11.8189 11.9829 11.9829 12.9297 12.9297 13.0335 13.0335 13.1056 13.1056 13.2587 13.2587 13.6159 13.6159 15.3245 15.3245 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 0.9867 0.9867 0.2713 0.2713 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.1443-0.3572 ( 1687 PWs) bands (ev): 2.2510 2.2510 7.4877 7.4877 8.8263 8.8263 8.9843 8.9843 10.1098 10.1098 10.5098 10.5098 10.5221 10.5221 10.7285 10.7285 11.0625 11.0625 11.8177 11.8177 12.1315 12.1315 12.1873 12.1873 12.9591 12.9591 13.0922 13.0922 13.1408 13.1408 13.3773 13.3773 14.5308 14.5308 15.4451 15.4451 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 0.4984 0.4984 0.0271 0.0271 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.1443-0.2041 ( 1699 PWs) bands (ev): 1.6330 1.6330 8.2402 8.2402 8.8307 8.8307 9.1812 9.1812 9.8584 9.8584 10.1239 10.1239 10.6833 10.6833 10.8201 10.8201 11.0061 11.0061 12.2336 12.2336 12.3385 12.3385 12.4527 12.4527 13.0493 13.0493 13.1444 13.1444 13.1837 13.1837 13.3611 13.3611 15.2549 15.2549 15.9846 15.9846 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 0.9587 0.9587 0.0209 0.0209 0.0012 0.0012 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.2887-0.1021 ( 1679 PWs) bands (ev): 1.8680 1.8680 7.8887 7.8887 8.8985 8.8985 8.9288 8.9288 10.1981 10.1981 10.2046 10.2046 10.6299 10.6299 10.8647 10.8647 10.8838 10.8838 12.1119 12.1119 12.2757 12.2757 12.2777 12.2777 13.0794 13.0794 13.1132 13.1132 13.2466 13.2466 13.2515 13.2515 14.8820 14.8820 16.2397 16.2397 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 0.7186 0.7186 0.1753 0.1753 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.2887 0.0510 ( 1689 PWs) bands (ev): 1.8116 1.8116 7.9154 7.9154 9.0374 9.0374 9.1738 9.1738 10.0143 10.0143 10.1207 10.1207 10.4844 10.4844 10.9256 10.9256 10.9922 10.9922 12.1326 12.1326 12.2203 12.2203 12.4094 12.4094 12.9684 12.9684 13.1564 13.1564 13.1870 13.1870 13.3146 13.3146 15.0324 15.0324 15.6343 15.6343 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 0.0088 0.0088 0.0009 0.0009 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.2887 0.2041 ( 1700 PWs) bands (ev): 2.0970 2.0970 7.5164 7.5164 9.4291 9.4291 9.4680 9.4680 10.0100 10.0100 10.0656 10.0656 10.1376 10.1376 11.0120 11.0120 11.0378 11.0378 12.0002 12.0002 12.0505 12.0505 12.4109 12.4109 12.7524 12.7524 13.1622 13.1622 13.1830 13.1830 13.2480 13.2480 14.4519 14.4519 15.2649 15.2654 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 0.0057 0.0057 0.0013 0.0013 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.2887 0.3572 ( 1687 PWs) bands (ev): 2.6474 2.6474 7.1286 7.1286 9.0569 9.0569 9.5115 9.5115 9.9240 9.9240 10.2667 10.2667 10.3601 10.3601 10.9432 10.9432 11.0741 11.0741 11.7764 11.7764 11.8349 11.8349 12.4228 12.4228 12.6405 12.6405 13.0884 13.0884 13.1524 13.1524 13.1927 13.1927 14.1529 14.1529 14.2970 14.2970 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 0.5686 0.5686 0.0117 0.0117 0.0006 0.0006 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.2887-0.7144 ( 1689 PWs) bands (ev): 3.2199 3.2199 6.8505 6.8505 8.3258 8.3258 9.3886 9.3886 9.8390 9.8390 10.5188 10.5188 10.6745 10.6745 10.9533 10.9533 11.2656 11.2656 11.5755 11.5755 11.6978 11.6978 12.2822 12.2822 12.7288 12.7288 12.8968 12.8968 13.1335 13.1335 13.1705 13.1705 13.5660 13.5660 14.1163 14.1163 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 0.0456 0.0456 0.0031 0.0031 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.2887-0.5613 ( 1696 PWs) bands (ev): 3.3243 3.3243 6.9035 6.9035 8.0114 8.0114 9.1520 9.1520 9.8537 9.8537 10.5523 10.5523 10.8689 10.8689 11.1512 11.1512 11.2696 11.2696 11.5513 11.5513 11.6424 11.6424 11.9714 11.9714 12.7300 12.7300 12.9019 12.9019 13.2550 13.2550 13.3600 13.3600 13.4521 13.4521 14.1582 14.1582 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 ( 1696 PWs) bands (ev): 2.8422 2.8422 7.1895 7.1895 8.4093 8.4093 8.9273 8.9273 9.9750 9.9750 10.5984 10.5984 10.7306 10.7306 10.9145 10.9145 11.1803 11.1803 11.5387 11.5387 11.8651 11.8651 12.0655 12.0655 12.7870 12.7870 13.0296 13.0296 13.1865 13.1865 13.4497 13.4497 14.1363 14.1363 14.3624 14.3624 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 0.9900 0.9900 0.0010 0.0010 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.2887-0.2552 ( 1687 PWs) bands (ev): 2.2510 2.2510 7.4877 7.4877 8.8263 8.8263 8.9843 8.9843 10.1098 10.1098 10.5098 10.5098 10.5221 10.5221 10.7285 10.7285 11.0625 11.0625 11.8177 11.8177 12.1315 12.1315 12.1873 12.1873 12.9591 12.9591 13.0922 13.0922 13.1408 13.1408 13.3773 13.3773 14.5308 14.5308 15.4451 15.4451 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 0.4983 0.4983 0.0271 0.0271 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.4330-0.1531 ( 1679 PWs) bands (ev): 2.6179 2.6179 6.7845 6.7845 8.9028 8.9028 8.9329 8.9329 10.5037 10.5037 10.5194 10.5194 10.5355 10.5355 10.8957 10.8957 10.9283 10.9283 11.8655 11.8655 11.9449 11.9449 11.9753 11.9753 13.0305 13.0305 13.0851 13.0851 13.1481 13.1481 13.1903 13.1903 13.8476 13.8476 16.2988 16.2988 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 0.9893 0.9893 0.6256 0.6256 0.0160 0.0160 0.0007 0.0007 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.4330-0.0000 ( 1689 PWs) bands (ev): 2.4965 2.4965 7.1459 7.1459 8.7599 8.7599 9.1327 9.1327 10.2664 10.2664 10.3759 10.3759 10.5299 10.5299 10.8710 10.8710 11.0487 11.0487 11.8095 11.8095 11.8867 11.8867 12.2535 12.2535 12.9434 12.9434 13.0915 13.0915 13.1325 13.1325 13.2362 13.2362 14.1327 14.1327 15.3217 15.3217 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 0.5113 0.5113 0.0488 0.0488 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.4330 0.1531 ( 1687 PWs) bands (ev): 2.6474 2.6474 7.1286 7.1286 9.0569 9.0569 9.5115 9.5115 9.9240 9.9240 10.2667 10.2667 10.3601 10.3601 10.9432 10.9432 11.0741 11.0741 11.7764 11.7764 11.8349 11.8349 12.4228 12.4228 12.6405 12.6405 13.0884 13.0884 13.1524 13.1524 13.1927 13.1927 14.1529 14.1529 14.2970 14.2970 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 0.5686 0.5686 0.0117 0.0117 0.0006 0.0006 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.4330 0.3062 ( 1700 PWs) bands (ev): 3.0166 3.0166 6.8604 6.8604 9.5250 9.5250 9.6371 9.6371 9.8141 9.8141 9.8642 9.8642 10.5458 10.5458 10.9243 10.9243 10.9396 10.9396 11.8138 11.8138 11.8644 11.8644 12.2998 12.2998 12.5131 12.5131 12.9970 12.9970 13.0725 13.0725 13.1635 13.1635 13.7073 13.7073 14.0171 14.0171 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 0.9991 0.9991 0.8084 0.8084 0.0052 0.0052 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.4330-0.7655 ( 1689 PWs) bands (ev): 3.4070 3.4070 6.7988 6.7988 8.7489 8.7489 9.4008 9.4008 9.8270 9.8270 10.3802 10.3802 10.6248 10.6248 10.8717 10.8717 11.0345 11.0345 11.7836 11.7836 11.8238 11.8238 12.3107 12.3107 12.4957 12.4957 12.8960 12.8960 13.0036 13.0036 13.2080 13.2080 13.5491 13.5491 13.6276 13.6276 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 0.9985 0.9985 0.0002 0.0002 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.4330-0.6124 ( 1682 PWs) bands (ev): 3.5336 3.5336 7.1458 7.1458 7.7799 7.7799 9.4980 9.4980 9.5105 9.5105 10.5706 10.5706 10.8168 10.8168 10.9888 10.9888 11.2687 11.2687 11.6022 11.6022 11.7173 11.7173 12.1533 12.1533 12.6349 12.6349 12.7529 12.7529 13.1372 13.1372 13.4354 13.4354 13.4420 13.4420 13.6737 13.6737 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 0.0351 0.0351 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.4330-0.4593 ( 1696 PWs) bands (ev): 3.3243 3.3243 6.9035 6.9035 8.0114 8.0114 9.1520 9.1520 9.8537 9.8537 10.5523 10.5523 10.8689 10.8689 11.1512 11.1512 11.2696 11.2696 11.5513 11.5513 11.6424 11.6424 11.9714 11.9714 12.7300 12.7300 12.9019 12.9019 13.2550 13.2550 13.3600 13.3600 13.4521 13.4521 14.1582 14.1582 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 ( 1696 PWs) bands (ev): 2.9486 2.9486 6.6118 6.6118 8.7373 8.7373 8.9299 8.9299 10.2499 10.2499 10.5987 10.5987 10.6300 10.6300 10.9581 10.9581 11.1730 11.1730 11.6335 11.6335 11.8189 11.8189 11.9829 11.9829 12.9297 12.9297 13.0335 13.0335 13.1056 13.1056 13.2587 13.2587 13.6159 13.6159 15.3245 15.3245 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 0.9867 0.9867 0.2713 0.2713 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000-0.5774 0.2041 ( 1694 PWs) bands (ev): 3.0705 3.0705 6.1744 6.1744 8.9156 8.9156 8.9456 8.9456 10.5682 10.5682 10.6050 10.6050 10.6109 10.6109 10.9763 10.9763 11.0294 11.0294 11.7092 11.7092 11.7987 11.7987 11.8362 11.8362 13.0039 13.0039 13.0464 13.0464 13.1049 13.1049 13.1528 13.1528 13.4260 13.4260 16.3548 16.3548 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 0.9985 0.9985 0.9664 0.9664 0.2812 0.2812 0.0114 0.0114 0.0000 0.0000 0.0000 0.0000 k = 0.0000-0.5774 0.3572 ( 1695 PWs) bands (ev): 3.1012 3.1012 6.4136 6.4136 8.6615 8.6615 9.0526 9.0526 10.2947 10.2947 10.5470 10.5470 10.6477 10.6477 11.0745 11.0745 11.1425 11.1425 11.6457 11.6457 11.7202 11.7202 11.9848 11.9848 12.9808 12.9808 13.0157 13.0157 13.1071 13.1071 13.1184 13.1184 13.4733 13.4733 15.3029 15.3029 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 0.9997 0.9997 0.9964 0.9964 0.2494 0.2494 0.1267 0.1267 0.0000 0.0000 0.0000 0.0000 k = 0.0000-0.5774 0.5103 ( 1689 PWs) bands (ev): 3.2199 3.2199 6.8505 6.8505 8.3258 8.3258 9.3886 9.3886 9.8390 9.8390 10.5188 10.5188 10.6745 10.6745 10.9533 10.9533 11.2656 11.2656 11.5755 11.5755 11.6978 11.6978 12.2822 12.2822 12.7288 12.7288 12.8968 12.8968 13.1335 13.1335 13.1705 13.1705 13.5660 13.5660 14.1163 14.1163 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 0.0456 0.0456 0.0031 0.0031 0.0000 0.0000 0.0000 0.0000 k = 0.0000-0.5774 0.6634 ( 1689 PWs) bands (ev): 3.4070 3.4070 6.7988 6.7988 8.7489 8.7489 9.4008 9.4008 9.8270 9.8270 10.3802 10.3802 10.6248 10.6248 10.8717 10.8717 11.0345 11.0345 11.7836 11.7836 11.8238 11.8238 12.3107 12.3107 12.4957 12.4957 12.8960 12.8960 13.0036 13.0036 13.2080 13.2080 13.5491 13.5491 13.6276 13.6276 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 0.9985 0.9985 0.0002 0.0002 0.0000 0.0000 0.0000 0.0000 k = 0.0000-0.5774-0.4082 ( 1692 PWs) bands (ev): 3.5095 3.5095 6.6548 6.6548 9.1790 9.1790 9.2842 9.2842 10.0385 10.0385 10.1066 10.1066 10.7731 10.7731 10.7759 10.7759 10.8476 10.8476 11.9304 11.9304 11.9849 11.9849 12.0164 12.0164 12.6233 12.6233 12.8857 12.8857 12.9343 12.9343 13.1554 13.1554 13.4225 13.4225 13.4236 13.4236 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0094 0.0094 0.0000 0.0000 0.0000 0.0000 k = 0.1250 0.2165-0.1531 ( 1689 PWs) bands (ev): 1.8116 1.8116 7.9154 7.9154 9.0374 9.0374 9.1738 9.1738 10.0143 10.0143 10.1207 10.1207 10.4844 10.4844 10.9256 10.9256 10.9922 10.9922 12.1326 12.1326 12.2203 12.2203 12.4094 12.4094 12.9684 12.9684 13.1564 13.1564 13.1870 13.1870 13.3146 13.3146 15.0324 15.0324 15.6343 15.6343 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 0.0088 0.0088 0.0009 0.0009 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1250 0.2165-0.0000 ( 1699 PWs) bands (ev): 1.6330 1.6330 8.2402 8.2402 8.8307 8.8307 9.1812 9.1812 9.8584 9.8584 10.1239 10.1239 10.6833 10.6833 10.8201 10.8201 11.0061 11.0061 12.2336 12.2336 12.3385 12.3385 12.4527 12.4527 13.0493 13.0493 13.1444 13.1444 13.1837 13.1837 13.3611 13.3611 15.2549 15.2549 15.9846 15.9846 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 0.9587 0.9587 0.0209 0.0209 0.0012 0.0012 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1250 0.2165 0.3062 ( 1686 PWs) bands (ev): 2.3064 2.3064 7.4572 7.4572 9.0199 9.0199 9.0994 9.0994 10.0364 10.0364 10.3543 10.3543 10.4328 10.4328 10.8223 10.8223 11.0964 11.0964 11.7992 11.7992 12.0149 12.0149 12.3316 12.3316 12.8248 12.8248 13.1176 13.1176 13.1580 13.1580 13.3432 13.3432 14.7372 14.7372 14.9339 14.9339 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 0.1332 0.1332 0.0079 0.0079 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1250 0.2165-0.7655 ( 1688 PWs) bands (ev): 2.9520 2.9520 6.9863 6.9863 8.5003 8.5003 9.0746 9.0746 10.0238 10.0238 10.5575 10.5575 10.6624 10.6624 10.8645 10.8645 11.2672 11.2672 11.5614 11.5614 11.7657 11.7657 12.1875 12.1875 12.7663 12.7663 13.0341 13.0341 13.1581 13.1581 13.2895 13.2895 13.8257 13.8257 14.5775 14.5775 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 0.9862 0.9862 0.0078 0.0078 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1250 0.2165-0.6124 ( 1688 PWs) bands (ev): 3.3074 3.3074 6.6819 6.6819 8.2657 8.2657 9.1082 9.1082 9.9817 9.9817 10.6274 10.6274 10.6640 10.6640 11.1539 11.1539 11.3039 11.3039 11.5450 11.5450 11.6237 11.6237 12.0400 12.0400 12.8186 12.8186 12.9295 12.9295 13.1327 13.1327 13.1948 13.1948 13.4754 13.4754 14.4806 14.4806 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 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0483 0.0483 0.0005 0.0005 0.0000 0.0000 0.0000 0.0000 k = 0.1250 0.3608-0.2041 ( 1689 PWs) bands (ev): 2.4965 2.4965 7.1459 7.1459 8.7599 8.7599 9.1327 9.1327 10.2664 10.2664 10.3759 10.3759 10.5299 10.5299 10.8710 10.8710 11.0487 11.0487 11.8095 11.8095 11.8867 11.8867 12.2535 12.2535 12.9434 12.9434 13.0915 13.0915 13.1325 13.1325 13.2362 13.2362 14.1327 14.1327 15.3217 15.3217 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 0.5112 0.5112 0.0488 0.0488 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1250 0.3608-0.0510 ( 1687 PWs) bands (ev): 2.2510 2.2510 7.4877 7.4877 8.8263 8.8263 8.9843 8.9843 10.1098 10.1098 10.5098 10.5098 10.5221 10.5221 10.7285 10.7285 11.0625 11.0625 11.8177 11.8177 12.1315 12.1315 12.1873 12.1873 12.9591 12.9591 13.0922 13.0922 13.1408 13.1408 13.3773 13.3773 14.5308 14.5308 15.4451 15.4451 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 0.4984 0.4984 0.0271 0.0271 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1250 0.3608 0.1021 ( 1686 PWs) bands (ev): 2.3064 2.3064 7.4572 7.4572 9.0199 9.0199 9.0994 9.0994 10.0364 10.0364 10.3543 10.3543 10.4329 10.4329 10.8223 10.8223 11.0964 11.0964 11.7992 11.7992 12.0149 12.0149 12.3316 12.3316 12.8248 12.8248 13.1176 13.1176 13.1580 13.1580 13.3432 13.3432 14.7372 14.7372 14.9339 14.9339 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 0.1332 0.1332 0.0079 0.0079 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1250 0.3608 0.2552 ( 1687 PWs) bands (ev): 2.6474 2.6474 7.1286 7.1286 9.0569 9.0569 9.5115 9.5115 9.9240 9.9240 10.2667 10.2667 10.3601 10.3601 10.9432 10.9432 11.0741 11.0741 11.7764 11.7764 11.8349 11.8349 12.4228 12.4228 12.6405 12.6405 13.0884 13.0884 13.1524 13.1524 13.1927 13.1927 14.1529 14.1529 14.2970 14.2970 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 0.5686 0.5686 0.0117 0.0117 0.0006 0.0006 0.0000 0.0000 0.0000 0.0000 k = 0.1250 0.3608-0.8165 ( 1683 PWs) bands (ev): 3.1401 3.1401 6.9535 6.9535 8.7415 8.7415 9.2026 9.2026 9.9438 9.9438 10.4144 10.4144 10.5835 10.5835 10.8537 10.8537 11.1946 11.1946 11.6722 11.6722 11.7304 11.7304 12.3839 12.3839 12.5329 12.5329 13.0241 13.0241 13.0843 13.0843 13.2355 13.2355 13.8080 13.8080 13.8544 13.8544 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 0.9933 0.9933 0.6399 0.6399 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1250 0.3608-0.6634 ( 1686 PWs) bands (ev): 3.4875 3.4875 7.1073 7.1073 7.9659 7.9659 9.0611 9.0611 9.8276 9.8276 10.6213 10.6213 10.7316 10.7316 10.9427 10.9427 11.3441 11.3441 11.5501 11.5501 11.6827 11.6827 12.2043 12.2043 12.6661 12.6661 12.8669 12.8669 13.0680 13.0680 13.2526 13.2526 13.5127 13.5127 13.6965 13.6965 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 0.8552 0.8552 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1250 0.3608-0.5103 ( 1691 PWs) bands (ev): 3.3912 3.3912 7.1999 7.1999 7.8189 7.8189 9.0553 9.0553 9.8205 9.8205 10.6067 10.6067 10.8515 10.8515 10.9489 10.9489 11.4524 11.4524 11.5229 11.5229 11.5860 11.5860 12.0550 12.0550 12.6889 12.6889 12.9257 12.9257 13.2143 13.2143 13.3968 13.3968 13.4618 13.4618 13.8968 13.8968 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 0.0001 0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1250 0.3608-0.3572 ( 1688 PWs) bands (ev): 2.9520 2.9520 6.9863 6.9863 8.5003 8.5003 9.0746 9.0746 10.0238 10.0238 10.5575 10.5575 10.6624 10.6624 10.8645 10.8645 11.2672 11.2672 11.5614 11.5614 11.7657 11.7657 12.1875 12.1875 12.7663 12.7663 13.0341 13.0341 13.1581 13.1581 13.2895 13.2895 13.8257 13.8257 14.5775 14.5775 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 0.9862 0.9862 0.0078 0.0078 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1250-0.6495 0.1531 ( 1695 PWs) bands (ev): 3.1012 3.1012 6.4136 6.4136 8.6615 8.6615 9.0526 9.0526 10.2947 10.2947 10.5470 10.5470 10.6477 10.6477 11.0745 11.0745 11.1425 11.1425 11.6457 11.6457 11.7202 11.7202 11.9848 11.9848 12.9808 12.9808 13.0157 13.0157 13.1071 13.1071 13.1184 13.1184 13.4733 13.4733 15.3029 15.3029 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 0.9997 0.9997 0.9964 0.9964 0.2494 0.2494 0.1266 0.1266 0.0000 0.0000 0.0000 0.0000 k = 0.1250-0.6495 0.3062 ( 1696 PWs) bands (ev): 2.9486 2.9486 6.6118 6.6118 8.7373 8.7373 8.9299 8.9299 10.2499 10.2499 10.5987 10.5987 10.6300 10.6300 10.9581 10.9581 11.1730 11.1730 11.6335 11.6335 11.8189 11.8189 11.9829 11.9829 12.9297 12.9297 13.0335 13.0335 13.1056 13.1056 13.2587 13.2587 13.6159 13.6159 15.3245 15.3245 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 0.9867 0.9867 0.2713 0.2713 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1250-0.6495 0.4593 ( 1688 PWs) bands (ev): 2.9520 2.9520 6.9863 6.9863 8.5003 8.5003 9.0746 9.0746 10.0238 10.0238 10.5575 10.5575 10.6624 10.6624 10.8645 10.8645 11.2672 11.2672 11.5614 11.5614 11.7657 11.7657 12.1875 12.1875 12.7663 12.7663 13.0341 13.0341 13.1581 13.1581 13.2895 13.2895 13.8257 13.8257 14.5775 14.5775 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 0.9862 0.9862 0.0078 0.0078 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1250-0.6495 0.6124 ( 1683 PWs) bands (ev): 3.1401 3.1401 6.9535 6.9535 8.7415 8.7415 9.2026 9.2026 9.9438 9.9438 10.4144 10.4144 10.5835 10.5835 10.8537 10.8537 11.1946 11.1946 11.6722 11.6722 11.7304 11.7304 12.3839 12.3839 12.5329 12.5329 13.0241 13.0241 13.0843 13.0843 13.2355 13.2355 13.8080 13.8080 13.8544 13.8544 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 0.9933 0.9933 0.6399 0.6399 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1250-0.6495-0.4593 ( 1689 PWs) bands (ev): 3.4070 3.4070 6.7988 6.7988 8.7489 8.7489 9.4008 9.4008 9.8270 9.8270 10.3802 10.3802 10.6248 10.6248 10.8717 10.8717 11.0345 11.0345 11.7836 11.7836 11.8238 11.8238 12.3107 12.3107 12.4957 12.4957 12.8960 12.8960 13.0036 13.0036 13.2080 13.2080 13.5491 13.5491 13.6276 13.6276 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 0.9985 0.9985 0.0002 0.0002 0.0000 0.0000 0.0000 0.0000 k = 0.1250-0.6495-0.3062 ( 1694 PWs) bands (ev): 3.5524 3.5524 6.9027 6.9027 8.5544 8.5544 8.9249 8.9249 9.9560 9.9560 10.5416 10.5416 10.6590 10.6590 10.8370 10.8370 11.1234 11.1234 11.6762 11.6762 11.8630 11.8630 12.3889 12.3889 12.4207 12.4207 12.9186 12.9186 12.9239 12.9239 13.2725 13.2725 13.3629 13.3629 13.5714 13.5812 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1250-0.6495-0.1531 ( 1686 PWs) bands (ev): 3.4875 3.4875 7.1073 7.1073 7.9659 7.9659 9.0611 9.0611 9.8276 9.8276 10.6213 10.6213 10.7316 10.7316 10.9427 10.9427 11.3441 11.3441 11.5501 11.5501 11.6827 11.6827 12.2043 12.2043 12.6661 12.6661 12.8669 12.8669 13.0680 13.0680 13.2526 13.2526 13.5127 13.5127 13.6965 13.6965 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 0.8552 0.8552 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1250-0.6495 0.0000 ( 1688 PWs) bands (ev): 3.3074 3.3074 6.6819 6.6819 8.2657 8.2657 9.1082 9.1082 9.9817 9.9817 10.6274 10.6274 10.6640 10.6640 11.1539 11.1539 11.3039 11.3039 11.5450 11.5450 11.6237 11.6237 12.0400 12.0400 12.8186 12.8186 12.9295 12.9295 13.1327 13.1327 13.1948 13.1948 13.4754 13.4754 14.4806 14.4806 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 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0483 0.0483 0.0005 0.0005 0.0000 0.0000 0.0000 0.0000 k = 0.2500-0.7217 0.1021 ( 1689 PWs) bands (ev): 3.2199 3.2199 6.8505 6.8505 8.3258 8.3258 9.3886 9.3886 9.8390 9.8390 10.5188 10.5188 10.6745 10.6745 10.9533 10.9533 11.2656 11.2656 11.5755 11.5755 11.6978 11.6978 12.2822 12.2822 12.7288 12.7288 12.8968 12.8968 13.1335 13.1335 13.1705 13.1705 13.5660 13.5660 14.1163 14.1163 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 0.0456 0.0456 0.0031 0.0031 0.0000 0.0000 0.0000 0.0000 k = 0.2500-0.7217 0.2552 ( 1688 PWs) bands (ev): 2.9520 2.9520 6.9863 6.9863 8.5003 8.5003 9.0746 9.0746 10.0238 10.0238 10.5575 10.5575 10.6624 10.6624 10.8645 10.8645 11.2672 11.2672 11.5614 11.5614 11.7657 11.7657 12.1875 12.1875 12.7663 12.7663 13.0341 13.0341 13.1581 13.1581 13.2895 13.2895 13.8257 13.8257 14.5775 14.5775 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 0.9862 0.9862 0.0078 0.0078 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500-0.7217 0.4082 ( 1696 PWs) bands (ev): 2.8422 2.8422 7.1895 7.1895 8.4093 8.4093 8.9273 8.9273 9.9750 9.9750 10.5984 10.5984 10.7306 10.7306 10.9145 10.9145 11.1803 11.1803 11.5387 11.5387 11.8651 11.8651 12.0655 12.0655 12.7870 12.7870 13.0296 13.0296 13.1865 13.1865 13.4497 13.4497 14.1363 14.1363 14.3624 14.3624 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 0.9900 0.9900 0.0010 0.0010 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500-0.7217-0.3572 ( 1686 PWs) bands (ev): 3.4875 3.4875 7.1073 7.1073 7.9659 7.9659 9.0611 9.0611 9.8276 9.8276 10.6213 10.6213 10.7316 10.7316 10.9427 10.9427 11.3441 11.3441 11.5501 11.5501 11.6827 11.6827 12.2043 12.2043 12.6661 12.6661 12.8669 12.8669 13.0680 13.0680 13.2526 13.2526 13.5127 13.5127 13.6965 13.6965 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 0.8552 0.8552 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500-0.7217-0.2041 ( 1708 PWs) bands (ev): 3.5971 3.5971 7.5772 7.5772 7.6096 7.6096 8.6729 8.6729 9.9153 9.9153 10.6973 10.6973 10.6975 10.6975 10.9106 10.9106 11.3796 11.3796 11.4501 11.4501 11.7922 11.7922 12.2147 12.2147 12.7207 12.7207 12.9028 12.9028 13.0159 13.0159 13.0181 13.0181 13.5174 13.5174 13.5311 13.5311 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 0.9963 0.9963 0.9957 0.9957 0.0000 0.0000 0.0000 0.0000 k = 0.2500-0.5774 0.0510 ( 1696 PWs) bands (ev): 3.3243 3.3243 6.9035 6.9035 8.0114 8.0114 9.1520 9.1520 9.8537 9.8537 10.5523 10.5523 10.8689 10.8689 11.1512 11.1512 11.2696 11.2696 11.5513 11.5513 11.6424 11.6424 11.9714 11.9714 12.7300 12.7300 12.9019 12.9019 13.2550 13.2550 13.3600 13.3600 13.4521 13.4521 14.1582 14.1582 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 ( 1688 PWs) bands (ev): 3.3074 3.3074 6.6819 6.6819 8.2657 8.2657 9.1082 9.1082 9.9817 9.9817 10.6274 10.6274 10.6640 10.6640 11.1539 11.1539 11.3039 11.3039 11.5450 11.5450 11.6237 11.6237 12.0400 12.0400 12.8186 12.8186 12.9295 12.9295 13.1327 13.1327 13.1948 13.1948 13.4754 13.4754 14.4806 14.4806 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 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0483 0.0483 0.0005 0.0005 0.0000 0.0000 0.0000 0.0000 k = 0.2500-0.5774 0.5103 ( 1691 PWs) bands (ev): 3.3912 3.3912 7.1999 7.1999 7.8189 7.8189 9.0553 9.0553 9.8205 9.8205 10.6067 10.6067 10.8515 10.8515 10.9489 10.9489 11.4524 11.4524 11.5229 11.5229 11.5860 11.5860 12.0550 12.0550 12.6889 12.6889 12.9257 12.9257 13.2143 13.2143 13.3968 13.3968 13.4618 13.4618 13.8968 13.8968 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 0.0001 0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500-0.5774-0.5613 ( 1686 PWs) bands (ev): 3.4875 3.4875 7.1073 7.1073 7.9659 7.9659 9.0611 9.0611 9.8276 9.8276 10.6213 10.6213 10.7316 10.7316 10.9427 10.9427 11.3441 11.3441 11.5501 11.5501 11.6827 11.6827 12.2043 12.2043 12.6661 12.6661 12.8669 12.8669 13.0680 13.0680 13.2526 13.2526 13.5127 13.5127 13.6965 13.6965 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 0.8552 0.8552 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500-0.5774-0.4082 ( 1682 PWs) bands (ev): 3.5336 3.5336 7.1458 7.1458 7.7799 7.7799 9.4980 9.4980 9.5105 9.5105 10.5706 10.5706 10.8168 10.8168 10.9887 10.9887 11.2687 11.2687 11.6022 11.6022 11.7173 11.7173 12.1533 12.1533 12.6349 12.6349 12.7529 12.7529 13.1372 13.1372 13.4354 13.4354 13.4420 13.4420 13.6737 13.6737 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 0.0351 0.0351 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 the Fermi energy is 13.0921 ev ! total energy = -195.43170289 Ry Harris-Foulkes estimate = -195.43170289 Ry estimated scf accuracy < 3.6E-09 Ry The total energy is the sum of the following terms: one-electron contribution = 8.89035598 Ry hartree contribution = 30.13981544 Ry xc contribution = -99.10002048 Ry ewald contribution = -135.36109574 Ry smearing contrib. (-TS) = -0.00075809 Ry convergence has been achieved in 11 iterations Writing output data file Fe3Ge.save init_run : 1.35s CPU 1.45s WALL ( 1 calls) electrons : 38.78s CPU 39.90s WALL ( 1 calls) Called by init_run: wfcinit : 1.17s CPU 1.24s WALL ( 1 calls) potinit : 0.01s CPU 0.01s WALL ( 1 calls) Called by electrons: c_bands : 32.60s CPU 33.56s WALL ( 12 calls) sum_band : 5.75s CPU 5.85s WALL ( 12 calls) v_of_rho : 0.03s CPU 0.03s WALL ( 12 calls) v_h : 0.00s CPU 0.00s WALL ( 12 calls) v_xc : 0.03s CPU 0.02s WALL ( 12 calls) newd : 0.41s CPU 0.41s WALL ( 12 calls) mix_rho : 0.01s CPU 0.02s WALL ( 12 calls) Called by c_bands: init_us_2 : 0.07s CPU 0.07s WALL ( 1625 calls) cegterg : 31.24s CPU 31.97s WALL ( 780 calls) Called by sum_band: sum_band:bec : 2.38s CPU 2.40s WALL ( 780 calls) addusdens : 0.09s CPU 0.10s WALL ( 12 calls) Called by *egterg: h_psi : 17.32s CPU 17.95s WALL ( 3265 calls) s_psi : 1.27s CPU 1.29s WALL ( 3265 calls) g_psi : 0.04s CPU 0.03s WALL ( 2420 calls) cdiaghg : 11.34s CPU 11.48s WALL ( 3135 calls) cegterg:over : 0.84s CPU 0.77s WALL ( 2420 calls) cegterg:upda : 0.52s CPU 0.53s WALL ( 2420 calls) cegterg:last : 0.21s CPU 0.22s WALL ( 780 calls) cdiaghg:chol : 0.56s CPU 0.60s WALL ( 3135 calls) cdiaghg:inve : 0.31s CPU 0.28s WALL ( 3135 calls) cdiaghg:para : 0.70s CPU 0.70s WALL ( 6270 calls) Called by h_psi: h_psi:vloc : 14.56s CPU 15.00s WALL ( 3265 calls) h_psi:vnl : 2.74s CPU 2.93s WALL ( 3265 calls) add_vuspsi : 1.51s CPU 1.59s WALL ( 3265 calls) General routines calbec : 1.64s CPU 1.74s WALL ( 4045 calls) fft : 0.05s CPU 0.06s WALL ( 366 calls) ffts : 0.00s CPU 0.01s WALL ( 96 calls) fftw : 16.20s CPU 16.61s WALL ( 384636 calls) interpolate : 0.02s CPU 0.02s WALL ( 96 calls) Parallel routines fft_scatter : 8.31s CPU 8.49s WALL ( 385098 calls) PWSCF : 42.62s CPU 45.45s WALL This run was terminated on: 18:13:22 5Jan2017 =------------------------------------------------------------------------------= JOB DONE. =------------------------------------------------------------------------------=