Program PWSCF v.5.3.0 (svn rev. 11974) starts on 5Jan2017 at 21: 1:45 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 Pd.rel-pbe-spn-rrkjus_psl.1.0.0.UPF: wavefunction(s) 4S 5S 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 59 25 7 1816 511 84 Max 61 26 8 1818 526 89 Sum 2149 925 283 65427 18643 3119 bravais-lattice index = 14 lattice parameter (alat) = 7.5497 a.u. unit-cell volume = 304.2859 (a.u.)^3 number of atoms/cell = 2 number of atomic types = 2 number of electrons = 24.00 number of Kohn-Sham states= 32 kinetic-energy cutoff = 59.0000 Ry charge density cutoff = 545.0000 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)= 7.549745 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 O read from file: /users/gautes/Pseudo/O.rel-pbe-n-rrkjus_psl.1.0.0.UPF MD5 check sum: e551570ea340e0688630c94d366e26e3 Pseudo is Ultrasoft + core correction, Zval = 6.0 Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9656 Using radial grid of 1095 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 Pd read from file: /users/gautes/Pseudo/Pd.rel-pbe-spn-rrkjus_psl.1.0.0.UPF MD5 check sum: 7926b04c0aa9b348bf6cb39d90ce6236 Pseudo is Ultrasoft + core correction, Zval = 18.0 Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9656 Using radial grid of 1235 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 O 6.00 15.99940 O( 1.00) Pd 18.00 106.42000 Pd( 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: 65427 G-vectors FFT dimensions: ( 60, 60, 60) Smooth grid: 18643 G-vectors FFT dimensions: ( 40, 40, 40) Largest allocated arrays est. size (Mb) dimensions Kohn-Sham Wavefunctions 0.07 Mb ( 138, 32) NL pseudopotentials 0.05 Mb ( 69, 48) Each V/rho on FFT grid 0.11 Mb ( 7200) Each G-vector array 0.01 Mb ( 1817) G-vector shells 0.00 Mb ( 467) Largest temporary arrays est. size (Mb) dimensions Auxiliary wavefunctions 0.27 Mb ( 138, 128) Each subspace H/S matrix 0.02 Mb ( 32, 32) Each matrix 0.05 Mb ( 48, 2, 32) Arrays for rho mixing 0.88 Mb ( 7200, 8) Check: negative/imaginary core charge= -0.000001 0.000000 Initial potential from superposition of free atoms starting charge 23.99962, renormalised to 24.00000 Starting wfc are 28 randomized atomic wfcs + 4 random wfc total cpu time spent up to now is 2.7 secs per-process dynamical memory: 26.1 Mb Self-consistent Calculation iteration # 1 ecut= 59.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.00E-02, avg # of iterations = 4.1 Threshold (ethr) on eigenvalues was too large: Diagonalizing with lowered threshold Davidson diagonalization with overlap ethr = 7.04E-04, avg # of iterations = 1.4 total cpu time spent up to now is 8.3 secs total energy = -291.47971747 Ry Harris-Foulkes estimate = -291.58027765 Ry estimated scf accuracy < 0.16011568 Ry iteration # 2 ecut= 59.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 6.67E-04, avg # of iterations = 3.0 total cpu time spent up to now is 11.8 secs total energy = -291.43681323 Ry Harris-Foulkes estimate = -291.59940697 Ry estimated scf accuracy < 0.41957639 Ry iteration # 3 ecut= 59.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 6.67E-04, avg # of iterations = 3.1 total cpu time spent up to now is 15.0 secs total energy = -291.48933801 Ry Harris-Foulkes estimate = -291.61712597 Ry estimated scf accuracy < 0.67017566 Ry iteration # 4 ecut= 59.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 6.67E-04, avg # of iterations = 2.1 total cpu time spent up to now is 17.7 secs total energy = -291.54068790 Ry Harris-Foulkes estimate = -291.54099446 Ry estimated scf accuracy < 0.00192264 Ry iteration # 5 ecut= 59.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 8.01E-06, avg # of iterations = 4.2 total cpu time spent up to now is 21.6 secs total energy = -291.54127760 Ry Harris-Foulkes estimate = -291.54136211 Ry estimated scf accuracy < 0.00076605 Ry iteration # 6 ecut= 59.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.19E-06, avg # of iterations = 1.1 total cpu time spent up to now is 24.0 secs total energy = -291.54129694 Ry Harris-Foulkes estimate = -291.54130491 Ry estimated scf accuracy < 0.00010015 Ry iteration # 7 ecut= 59.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 4.17E-07, avg # of iterations = 1.0 total cpu time spent up to now is 26.4 secs total energy = -291.54129170 Ry Harris-Foulkes estimate = -291.54130029 Ry estimated scf accuracy < 0.00005202 Ry iteration # 8 ecut= 59.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.17E-07, avg # of iterations = 1.1 total cpu time spent up to now is 28.8 secs total energy = -291.54129619 Ry Harris-Foulkes estimate = -291.54129626 Ry estimated scf accuracy < 0.00000023 Ry iteration # 9 ecut= 59.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 9.64E-10, avg # of iterations = 3.9 total cpu time spent up to now is 33.0 secs total energy = -291.54129650 Ry Harris-Foulkes estimate = -291.54129652 Ry estimated scf accuracy < 0.00000019 Ry iteration # 10 ecut= 59.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 7.84E-10, avg # of iterations = 1.0 total cpu time spent up to now is 35.4 secs total energy = -291.54129650 Ry Harris-Foulkes estimate = -291.54129651 Ry estimated scf accuracy < 0.00000002 Ry iteration # 11 ecut= 59.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 9.76E-11, avg # of iterations = 1.0 total cpu time spent up to now is 37.7 secs End of self-consistent calculation k = 0.0000 0.0000 0.0000 ( 2277 PWs) bands (ev): -79.0021 -79.0021 -47.8179 -47.8179 -43.3482 -43.3482 -43.3482 -43.3482 -11.7418 -11.7418 2.8044 2.8044 2.8044 2.8044 3.1755 3.1755 3.2183 3.2183 3.2183 3.2183 3.2438 3.2438 3.3030 3.3030 3.3030 3.3030 4.5811 4.5811 17.5736 17.5736 18.0282 18.0282 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.0000 0.1531 ( 2331 PWs) bands (ev): -79.0022 -79.0022 -47.8180 -47.8180 -43.3486 -43.3486 -43.3483 -43.3483 -11.7253 -11.7253 2.5666 2.5666 2.5678 2.5678 2.7120 2.7120 3.0486 3.0486 3.1145 3.1145 3.3543 3.3543 3.7069 3.7069 3.7430 3.7430 5.1707 5.1707 15.7252 15.7252 17.0192 17.0193 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.0000 0.3062 ( 2328 PWs) bands (ev): -79.0021 -79.0021 -47.8184 -47.8184 -43.3495 -43.3495 -43.3485 -43.3485 -11.6852 -11.6852 1.9848 1.9848 2.2071 2.2071 2.2999 2.2999 3.1242 3.1242 3.1876 3.1876 3.4878 3.4878 4.1566 4.1566 4.1990 4.1990 6.2824 6.2824 13.1892 13.1892 15.8594 15.8598 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 0.0001 0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.0000 0.4593 ( 2340 PWs) bands (ev): -79.0021 -79.0021 -47.8187 -47.8187 -43.3504 -43.3504 -43.3487 -43.3487 -11.6448 -11.6448 1.5485 1.5485 1.9568 1.9568 2.0410 2.0410 3.2353 3.2353 3.2807 3.2807 3.6330 3.6330 4.4836 4.4836 4.5243 4.5243 7.5994 7.5994 10.9767 10.9767 15.0088 15.0093 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.0000-0.6124 ( 2332 PWs) bands (ev): -79.0021 -79.0021 -47.8188 -47.8188 -43.3508 -43.3508 -43.3488 -43.3488 -11.6279 -11.6279 1.3935 1.3935 1.8691 1.8691 1.9512 1.9512 3.2843 3.2843 3.3210 3.3210 3.6988 3.6988 4.6044 4.6044 4.6436 4.6436 9.1303 9.1303 9.1387 9.1387 14.6989 14.6989 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.1443-0.0510 ( 2331 PWs) bands (ev): -79.0022 -79.0022 -47.8180 -47.8180 -43.3486 -43.3486 -43.3483 -43.3483 -11.7253 -11.7253 2.5666 2.5666 2.5678 2.5678 2.7120 2.7120 3.0486 3.0486 3.1145 3.1145 3.3543 3.3543 3.7069 3.7069 3.7430 3.7430 5.1707 5.1707 15.7252 15.7252 17.0192 17.0195 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.1443 0.1021 ( 2321 PWs) bands (ev): -79.0022 -79.0022 -47.8181 -47.8181 -43.3486 -43.3486 -43.3484 -43.3484 -11.7205 -11.7205 2.2819 2.2819 2.7653 2.7653 2.8090 2.8090 3.0177 3.0177 3.2919 3.2919 3.3310 3.3310 3.5040 3.5040 3.6731 3.6731 5.4051 5.4051 16.1023 16.1023 16.6366 16.6366 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.1443 0.2552 ( 2323 PWs) bands (ev): -79.0021 -79.0021 -47.8183 -47.8183 -43.3493 -43.3493 -43.3486 -43.3486 -11.6901 -11.6901 1.9474 1.9474 2.4649 2.4649 2.5399 2.5399 3.0229 3.0229 3.2290 3.2290 3.4824 3.4824 3.7861 3.7861 4.0256 4.0256 6.2721 6.2721 13.9757 13.9757 15.4153 15.4154 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 0.6616 0.6616 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.1443 0.4082 ( 2317 PWs) bands (ev): -79.0021 -79.0021 -47.8187 -47.8187 -43.3502 -43.3502 -43.3488 -43.3488 -11.6515 -11.6515 1.6864 1.6864 2.0759 2.0759 2.2086 2.2086 3.1311 3.1311 3.2926 3.2926 3.6017 3.6017 4.1847 4.1847 4.3510 4.3510 7.3986 7.3986 11.7604 11.7604 14.5220 14.5221 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.1443-0.6634 ( 2336 PWs) bands (ev): -79.0021 -79.0021 -47.8189 -47.8189 -43.3507 -43.3507 -43.3490 -43.3490 -11.6275 -11.6275 1.5248 1.5248 1.9213 1.9213 2.0130 2.0130 3.2400 3.2400 3.3176 3.3176 3.6760 3.6760 4.4193 4.4193 4.5037 4.5037 8.7375 8.7375 9.9231 9.9231 13.9990 13.9990 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.1443-0.5103 ( 2333 PWs) bands (ev): -79.0021 -79.0021 -47.8188 -47.8188 -43.3506 -43.3506 -43.3490 -43.3490 -11.6324 -11.6324 1.5397 1.5397 1.9292 1.9292 2.0693 2.0693 3.2348 3.2348 3.3031 3.3031 3.6611 3.6611 4.2536 4.2536 4.6135 4.6135 8.3103 8.3103 10.4628 10.4628 13.9332 13.9332 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.1443-0.3572 ( 2335 PWs) bands (ev): -79.0021 -79.0021 -47.8186 -47.8186 -43.3499 -43.3499 -43.3487 -43.3487 -11.6632 -11.6632 1.7628 1.7628 2.0532 2.0532 2.3548 2.3548 3.1336 3.1336 3.2608 3.2608 3.5757 3.5757 3.9128 3.9128 4.4912 4.4912 7.0020 7.0020 12.4735 12.4735 14.2940 14.2940 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 0.9999 0.9999 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.1443-0.2041 ( 2311 PWs) bands (ev): -79.0021 -79.0021 -47.8182 -47.8182 -43.3490 -43.3490 -43.3485 -43.3485 -11.7017 -11.7017 2.1475 2.1475 2.3106 2.3106 2.6512 2.6512 3.0660 3.0660 3.2050 3.2050 3.5240 3.5240 3.5492 3.5492 4.1629 4.1629 5.8909 5.8909 14.7267 14.7267 15.0787 15.0787 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 0.0001 0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.2887-0.1021 ( 2328 PWs) bands (ev): -79.0021 -79.0021 -47.8184 -47.8184 -43.3495 -43.3495 -43.3485 -43.3485 -11.6852 -11.6852 1.9848 1.9848 2.2071 2.2071 2.2999 2.2999 3.1242 3.1242 3.1876 3.1876 3.4878 3.4878 4.1566 4.1566 4.1990 4.1990 6.2824 6.2824 13.1892 13.1892 15.8594 15.8594 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 0.0001 0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.2887 0.0510 ( 2323 PWs) bands (ev): -79.0021 -79.0021 -47.8183 -47.8183 -43.3493 -43.3493 -43.3486 -43.3486 -11.6901 -11.6901 1.9474 1.9474 2.4649 2.4649 2.5399 2.5399 3.0229 3.0229 3.2290 3.2290 3.4824 3.4824 3.7861 3.7861 4.0256 4.0256 6.2721 6.2721 13.9757 13.9757 15.4153 15.4154 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 0.6616 0.6616 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.2887 0.2041 ( 2333 PWs) bands (ev): -79.0021 -79.0021 -47.8185 -47.8185 -43.3496 -43.3496 -43.3489 -43.3489 -11.6749 -11.6749 1.8238 1.8238 2.7095 2.7095 2.7154 2.7154 2.9036 2.9036 3.3031 3.3031 3.4139 3.4139 3.6695 3.6695 3.7586 3.7586 6.7924 6.7924 13.5169 13.5169 15.3043 15.3043 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.2887 0.3572 ( 2331 PWs) bands (ev): -79.0021 -79.0021 -47.8188 -47.8188 -43.3502 -43.3502 -43.3492 -43.3492 -11.6486 -11.6486 1.7951 1.7951 2.4174 2.4174 2.5154 2.5154 2.9724 2.9724 3.3089 3.3089 3.5559 3.5559 3.7963 3.7963 3.9216 3.9216 7.5488 7.5488 12.2131 12.2131 14.0132 14.0132 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 0.9998 0.9998 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.2887-0.7144 ( 2327 PWs) bands (ev): -79.0021 -79.0021 -47.8190 -47.8190 -43.3506 -43.3506 -43.3494 -43.3494 -11.6266 -11.6266 1.8479 1.8479 2.0761 2.0761 2.2251 2.2251 3.0940 3.0940 3.3212 3.3212 3.6336 3.6336 3.9912 3.9912 4.1618 4.1618 8.4978 8.4978 10.9936 10.9936 12.9209 12.9209 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 0.9609 0.9609 0.0001 0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.2887-0.5613 ( 2326 PWs) bands (ev): -79.0021 -79.0021 -47.8190 -47.8190 -43.3506 -43.3506 -43.3495 -43.3495 -11.6217 -11.6217 1.7247 1.7247 2.0190 2.0190 2.1685 2.1685 3.1787 3.1787 3.2958 3.2958 3.6538 3.6538 3.8842 3.8842 4.4729 4.4729 8.9983 8.9983 10.5632 10.5632 12.4042 12.4042 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.2887-0.4082 ( 2325 PWs) bands (ev): -79.0021 -79.0021 -47.8188 -47.8188 -43.3503 -43.3503 -43.3492 -43.3492 -11.6369 -11.6369 1.6606 1.6606 1.9729 1.9729 2.3423 2.3423 3.1576 3.1576 3.3004 3.3004 3.6895 3.6895 3.7182 3.7182 4.6016 4.6016 8.0604 8.0604 11.7124 11.7124 12.6633 12.6633 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.2887-0.2552 ( 2335 PWs) bands (ev): -79.0021 -79.0021 -47.8186 -47.8186 -43.3499 -43.3499 -43.3487 -43.3487 -11.6632 -11.6632 1.7628 1.7628 2.0532 2.0532 2.3548 2.3548 3.1336 3.1336 3.2608 3.2608 3.5757 3.5757 3.9128 3.9128 4.4912 4.4912 7.0020 7.0020 12.4735 12.4735 14.2940 14.2940 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 0.9999 0.9999 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.4330-0.1531 ( 2340 PWs) bands (ev): -79.0021 -79.0021 -47.8187 -47.8187 -43.3504 -43.3504 -43.3487 -43.3487 -11.6448 -11.6448 1.5485 1.5485 1.9568 1.9568 2.0410 2.0410 3.2353 3.2353 3.2807 3.2807 3.6330 3.6330 4.4836 4.4836 4.5243 4.5243 7.5994 7.5994 10.9767 10.9767 15.0088 15.0088 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.4330-0.0000 ( 2317 PWs) bands (ev): -79.0021 -79.0021 -47.8187 -47.8187 -43.3502 -43.3502 -43.3488 -43.3488 -11.6515 -11.6515 1.6864 1.6864 2.0759 2.0759 2.2086 2.2086 3.1311 3.1311 3.2926 3.2926 3.6017 3.6017 4.1847 4.1847 4.3510 4.3510 7.3986 7.3986 11.7604 11.7604 14.5220 14.5221 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.4330 0.1531 ( 2331 PWs) bands (ev): -79.0021 -79.0021 -47.8188 -47.8188 -43.3502 -43.3502 -43.3492 -43.3492 -11.6486 -11.6486 1.7951 1.7951 2.4174 2.4174 2.5154 2.5154 2.9724 2.9724 3.3089 3.3089 3.5559 3.5559 3.7963 3.7963 3.9216 3.9216 7.5488 7.5488 12.2131 12.2131 14.0132 14.0132 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 0.9998 0.9998 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.4330 0.3062 ( 2337 PWs) bands (ev): -79.0021 -79.0021 -47.8190 -47.8190 -43.3505 -43.3505 -43.3494 -43.3494 -11.6379 -11.6379 1.9305 1.9305 2.7011 2.7011 2.7742 2.7742 2.8721 2.8721 3.2671 3.2671 3.3226 3.3226 3.6469 3.6469 3.6686 3.6686 7.8481 7.8481 11.5990 11.5990 14.6475 14.6476 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.4330-0.7655 ( 2330 PWs) bands (ev): -79.0021 -79.0021 -47.8191 -47.8191 -43.3508 -43.3508 -43.3496 -43.3496 -11.6255 -11.6255 2.1090 2.1090 2.4290 2.4290 2.5698 2.5698 2.9391 2.9391 3.2323 3.2323 3.5413 3.5413 3.6272 3.6272 3.7467 3.7467 8.3102 8.3102 11.1539 11.1539 13.3742 13.3742 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.4330-0.6124 ( 2329 PWs) bands (ev): -79.0021 -79.0021 -47.8191 -47.8191 -43.3507 -43.3507 -43.3498 -43.3498 -11.6189 -11.6189 2.0439 2.0439 2.2030 2.2030 2.2634 2.2634 3.0393 3.0393 3.2743 3.2743 3.6244 3.6244 3.6736 3.6736 4.1315 4.1315 8.8373 8.8373 11.3266 11.3266 11.8344 11.8344 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 0.0008 0.0008 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.4330-0.4593 ( 2326 PWs) bands (ev): -79.0021 -79.0021 -47.8190 -47.8190 -43.3506 -43.3506 -43.3495 -43.3495 -11.6217 -11.6217 1.7247 1.7247 2.0190 2.0190 2.1685 2.1685 3.1787 3.1787 3.2958 3.2958 3.6538 3.6538 3.8842 3.8842 4.4729 4.4729 8.9983 8.9983 10.5632 10.5632 12.4042 12.4042 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.4330-0.3062 ( 2333 PWs) bands (ev): -79.0021 -79.0021 -47.8188 -47.8188 -43.3506 -43.3506 -43.3490 -43.3490 -11.6324 -11.6324 1.5397 1.5397 1.9292 1.9292 2.0693 2.0693 3.2348 3.2348 3.3031 3.3031 3.6611 3.6611 4.2536 4.2536 4.6135 4.6135 8.3103 8.3103 10.4628 10.4628 13.9332 13.9332 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000-0.5774 0.2041 ( 2332 PWs) bands (ev): -79.0021 -79.0021 -47.8188 -47.8188 -43.3508 -43.3508 -43.3488 -43.3488 -11.6279 -11.6279 1.3935 1.3935 1.8691 1.8691 1.9512 1.9512 3.2843 3.2843 3.3210 3.3210 3.6988 3.6988 4.6044 4.6044 4.6436 4.6436 9.1303 9.1303 9.1387 9.1387 14.6989 14.6989 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000-0.5774 0.3572 ( 2336 PWs) bands (ev): -79.0021 -79.0021 -47.8189 -47.8189 -43.3507 -43.3507 -43.3490 -43.3490 -11.6275 -11.6275 1.5248 1.5248 1.9213 1.9213 2.0130 2.0130 3.2400 3.2400 3.3176 3.3176 3.6760 3.6760 4.4193 4.4193 4.5037 4.5037 8.7375 8.7375 9.9231 9.9231 13.9990 13.9990 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000-0.5774 0.5103 ( 2327 PWs) bands (ev): -79.0021 -79.0021 -47.8190 -47.8190 -43.3506 -43.3506 -43.3494 -43.3494 -11.6266 -11.6266 1.8479 1.8479 2.0761 2.0761 2.2251 2.2251 3.0940 3.0940 3.3212 3.3212 3.6336 3.6336 3.9912 3.9912 4.1618 4.1618 8.4978 8.4978 10.9936 10.9936 12.9209 12.9209 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 0.9609 0.9609 0.0001 0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000-0.5774 0.6634 ( 2330 PWs) bands (ev): -79.0021 -79.0021 -47.8191 -47.8191 -43.3508 -43.3508 -43.3496 -43.3496 -11.6255 -11.6255 2.1090 2.1090 2.4290 2.4290 2.5698 2.5698 2.9391 2.9391 3.2323 3.2323 3.5413 3.5413 3.6272 3.6272 3.7467 3.7467 8.3102 8.3102 11.1539 11.1539 13.3742 13.3742 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000-0.5774-0.4082 ( 2346 PWs) bands (ev): -79.0021 -79.0021 -47.8192 -47.8192 -43.3509 -43.3509 -43.3496 -43.3496 -11.6251 -11.6251 2.2208 2.2208 2.6915 2.6915 2.8690 2.8690 2.9050 2.9050 3.0022 3.0022 3.3249 3.3249 3.5196 3.5196 3.6251 3.6251 8.2267 8.2267 10.9269 10.9269 14.4574 14.4575 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1250 0.2165-0.1531 ( 2323 PWs) bands (ev): -79.0021 -79.0021 -47.8183 -47.8183 -43.3493 -43.3493 -43.3486 -43.3486 -11.6901 -11.6901 1.9474 1.9474 2.4649 2.4649 2.5399 2.5399 3.0229 3.0229 3.2290 3.2290 3.4824 3.4824 3.7861 3.7861 4.0256 4.0256 6.2721 6.2721 13.9757 13.9757 15.4153 15.4153 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 0.6616 0.6616 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1250 0.2165-0.0000 ( 2311 PWs) bands (ev): -79.0021 -79.0021 -47.8182 -47.8182 -43.3490 -43.3490 -43.3485 -43.3485 -11.7017 -11.7017 2.1475 2.1475 2.3106 2.3106 2.6512 2.6512 3.0660 3.0660 3.2050 3.2050 3.5240 3.5240 3.5492 3.5492 4.1629 4.1629 5.8909 5.8909 14.7267 14.7267 15.0787 15.0787 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 0.0001 0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1250 0.2165 0.3062 ( 2334 PWs) bands (ev): -79.0021 -79.0021 -47.8186 -47.8186 -43.3499 -43.3499 -43.3489 -43.3489 -11.6620 -11.6620 1.7737 1.7737 2.2151 2.2151 2.5171 2.5171 3.0679 3.0679 3.2815 3.2815 3.5830 3.5830 3.6838 3.6838 4.2806 4.2806 7.1111 7.1111 12.9074 12.9074 13.8709 13.8709 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1250 0.2165-0.7655 ( 2333 PWs) bands (ev): -79.0021 -79.0021 -47.8189 -47.8189 -43.3504 -43.3504 -43.3492 -43.3492 -11.6338 -11.6338 1.7068 1.7068 2.0170 2.0170 2.2755 2.2755 3.1447 3.1447 3.3065 3.3065 3.6368 3.6368 3.8919 3.8919 4.4381 4.4381 8.1764 8.1764 11.3033 11.3033 13.1626 13.1626 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1250 0.2165-0.6124 ( 2328 PWs) bands (ev): -79.0021 -79.0021 -47.8190 -47.8190 -43.3507 -43.3507 -43.3494 -43.3494 -11.6221 -11.6221 1.6967 1.6967 2.0069 2.0069 2.0825 2.0825 3.2032 3.2032 3.3035 3.3035 3.6544 3.6544 4.0559 4.0559 4.4373 4.4373 9.0579 9.0579 10.1913 10.1913 12.9764 12.9764 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 0.1747 0.1747 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1250 0.3608-0.2041 ( 2317 PWs) bands (ev): -79.0021 -79.0021 -47.8187 -47.8187 -43.3502 -43.3502 -43.3488 -43.3488 -11.6515 -11.6515 1.6864 1.6864 2.0759 2.0759 2.2086 2.2086 3.1311 3.1311 3.2926 3.2926 3.6017 3.6017 4.1847 4.1847 4.3510 4.3510 7.3986 7.3986 11.7604 11.7604 14.5220 14.5220 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1250 0.3608-0.0510 ( 2335 PWs) bands (ev): -79.0021 -79.0021 -47.8186 -47.8186 -43.3499 -43.3499 -43.3487 -43.3487 -11.6632 -11.6632 1.7628 1.7628 2.0532 2.0532 2.3548 2.3548 3.1336 3.1336 3.2608 3.2608 3.5757 3.5757 3.9128 3.9128 4.4912 4.4912 7.0020 7.0020 12.4735 12.4735 14.2940 14.2940 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 0.9999 0.9999 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1250 0.3608 0.1021 ( 2334 PWs) bands (ev): -79.0021 -79.0021 -47.8186 -47.8186 -43.3499 -43.3499 -43.3489 -43.3489 -11.6620 -11.6620 1.7737 1.7737 2.2151 2.2151 2.5171 2.5171 3.0679 3.0679 3.2815 3.2815 3.5830 3.5830 3.6838 3.6838 4.2806 4.2806 7.1111 7.1111 12.9074 12.9074 13.8709 13.8709 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1250 0.3608 0.2552 ( 2331 PWs) bands (ev): -79.0021 -79.0021 -47.8188 -47.8188 -43.3502 -43.3502 -43.3492 -43.3492 -11.6486 -11.6486 1.7951 1.7951 2.4174 2.4174 2.5154 2.5154 2.9724 2.9724 3.3089 3.3089 3.5559 3.5559 3.7963 3.7963 3.9216 3.9216 7.5488 7.5488 12.2131 12.2131 14.0132 14.0132 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 0.9998 0.9998 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1250 0.3608-0.8165 ( 2337 PWs) bands (ev): -79.0021 -79.0021 -47.8190 -47.8190 -43.3505 -43.3505 -43.3495 -43.3495 -11.6310 -11.6310 1.9108 1.9108 2.2450 2.2450 2.4827 2.4827 3.0742 3.0742 3.2589 3.2589 3.5576 3.5576 3.6772 3.6772 4.0472 4.0472 8.1872 8.1872 11.5310 11.5310 13.2370 13.2370 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 0.2858 0.2858 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1250 0.3608-0.6634 ( 2319 PWs) bands (ev): -79.0020 -79.0020 -47.8191 -47.8191 -43.3506 -43.3506 -43.3498 -43.3498 -11.6193 -11.6193 1.9746 1.9746 2.1506 2.1506 2.2784 2.2784 3.0899 3.0899 3.2932 3.2932 3.6058 3.6058 3.6895 3.6895 4.1792 4.1792 8.8555 8.8555 11.2049 11.2049 12.2423 12.2423 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1250 0.3608-0.5103 ( 2320 PWs) bands (ev): -79.0020 -79.0020 -47.8191 -47.8191 -43.3506 -43.3506 -43.3497 -43.3497 -11.6205 -11.6205 1.8280 1.8280 2.0658 2.0658 2.2859 2.2859 3.1357 3.1357 3.2935 3.2935 3.6422 3.6422 3.6981 3.6981 4.3627 4.3627 8.9115 8.9115 11.2030 11.2030 12.0139 12.0139 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1250 0.3608-0.3572 ( 2333 PWs) bands (ev): -79.0021 -79.0021 -47.8189 -47.8189 -43.3504 -43.3504 -43.3492 -43.3492 -11.6338 -11.6338 1.7068 1.7068 2.0170 2.0170 2.2755 2.2755 3.1447 3.1447 3.3065 3.3065 3.6368 3.6368 3.8919 3.8919 4.4381 4.4381 8.1764 8.1764 11.3033 11.3033 13.1626 13.1626 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1250-0.6495 0.1531 ( 2336 PWs) bands (ev): -79.0021 -79.0021 -47.8189 -47.8189 -43.3507 -43.3507 -43.3490 -43.3490 -11.6275 -11.6275 1.5248 1.5248 1.9213 1.9213 2.0130 2.0130 3.2400 3.2400 3.3176 3.3176 3.6760 3.6760 4.4193 4.4193 4.5037 4.5037 8.7375 8.7375 9.9231 9.9231 13.9990 13.9991 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1250-0.6495 0.3062 ( 2333 PWs) bands (ev): -79.0021 -79.0021 -47.8188 -47.8188 -43.3506 -43.3506 -43.3490 -43.3490 -11.6324 -11.6324 1.5397 1.5397 1.9292 1.9292 2.0693 2.0693 3.2348 3.2348 3.3031 3.3031 3.6611 3.6611 4.2536 4.2536 4.6135 4.6135 8.3103 8.3103 10.4628 10.4628 13.9332 13.9332 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1250-0.6495 0.4593 ( 2333 PWs) bands (ev): -79.0021 -79.0021 -47.8189 -47.8189 -43.3504 -43.3504 -43.3492 -43.3492 -11.6338 -11.6338 1.7068 1.7068 2.0170 2.0170 2.2755 2.2755 3.1447 3.1447 3.3065 3.3065 3.6368 3.6368 3.8919 3.8919 4.4381 4.4381 8.1764 8.1764 11.3033 11.3033 13.1626 13.1626 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1250-0.6495 0.6124 ( 2337 PWs) bands (ev): -79.0021 -79.0021 -47.8190 -47.8190 -43.3505 -43.3505 -43.3495 -43.3495 -11.6310 -11.6310 1.9108 1.9108 2.2450 2.2450 2.4827 2.4827 3.0742 3.0742 3.2589 3.2589 3.5576 3.5576 3.6772 3.6772 4.0472 4.0472 8.1872 8.1872 11.5310 11.5310 13.2370 13.2370 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 0.2858 0.2858 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1250-0.6495-0.4593 ( 2330 PWs) bands (ev): -79.0021 -79.0021 -47.8191 -47.8191 -43.3508 -43.3508 -43.3496 -43.3496 -11.6255 -11.6255 2.1090 2.1090 2.4290 2.4290 2.5698 2.5698 2.9391 2.9391 3.2323 3.2323 3.5413 3.5413 3.6272 3.6272 3.7467 3.7467 8.3102 8.3102 11.1539 11.1539 13.3742 13.3742 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1250-0.6495-0.3062 ( 2324 PWs) bands (ev): -79.0020 -79.0020 -47.8191 -47.8191 -43.3508 -43.3508 -43.3498 -43.3498 -11.6207 -11.6207 2.2062 2.2062 2.2854 2.2854 2.4905 2.4905 3.0274 3.0274 3.1874 3.1874 3.5015 3.5015 3.5970 3.5970 3.8951 3.8951 8.5639 8.5639 11.1315 11.1315 13.0474 13.0474 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1250-0.6495-0.1531 ( 2319 PWs) bands (ev): -79.0020 -79.0020 -47.8191 -47.8191 -43.3506 -43.3506 -43.3498 -43.3498 -11.6193 -11.6193 1.9746 1.9746 2.1506 2.1506 2.2784 2.2784 3.0899 3.0899 3.2932 3.2932 3.6058 3.6058 3.6895 3.6895 4.1792 4.1792 8.8555 8.8555 11.2049 11.2049 12.2423 12.2423 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1250-0.6495 0.0000 ( 2328 PWs) bands (ev): -79.0021 -79.0021 -47.8190 -47.8190 -43.3507 -43.3507 -43.3494 -43.3494 -11.6221 -11.6221 1.6967 1.6967 2.0069 2.0069 2.0825 2.0825 3.2032 3.2032 3.3035 3.3035 3.6544 3.6544 4.0559 4.0559 4.4373 4.4373 9.0579 9.0579 10.1913 10.1913 12.9764 12.9764 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 0.1747 0.1747 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500-0.7217 0.1021 ( 2327 PWs) bands (ev): -79.0021 -79.0021 -47.8190 -47.8190 -43.3506 -43.3506 -43.3494 -43.3494 -11.6266 -11.6266 1.8479 1.8479 2.0761 2.0761 2.2251 2.2251 3.0940 3.0940 3.3212 3.3212 3.6336 3.6336 3.9912 3.9912 4.1618 4.1618 8.4978 8.4978 10.9936 10.9936 12.9209 12.9209 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 0.9609 0.9609 0.0001 0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500-0.7217 0.2552 ( 2333 PWs) bands (ev): -79.0021 -79.0021 -47.8189 -47.8189 -43.3504 -43.3504 -43.3492 -43.3492 -11.6338 -11.6338 1.7068 1.7068 2.0170 2.0170 2.2755 2.2755 3.1447 3.1447 3.3065 3.3065 3.6368 3.6368 3.8919 3.8919 4.4381 4.4381 8.1764 8.1764 11.3033 11.3033 13.1626 13.1626 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500-0.7217 0.4082 ( 2325 PWs) bands (ev): -79.0021 -79.0021 -47.8188 -47.8188 -43.3503 -43.3503 -43.3492 -43.3492 -11.6369 -11.6369 1.6606 1.6606 1.9729 1.9729 2.3423 2.3423 3.1576 3.1576 3.3004 3.3004 3.6895 3.6895 3.7182 3.7182 4.6016 4.6016 8.0604 8.0604 11.7124 11.7124 12.6633 12.6633 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500-0.7217-0.3572 ( 2319 PWs) bands (ev): -79.0020 -79.0020 -47.8191 -47.8191 -43.3506 -43.3506 -43.3498 -43.3498 -11.6193 -11.6193 1.9746 1.9746 2.1506 2.1506 2.2784 2.2784 3.0899 3.0899 3.2932 3.2932 3.6058 3.6058 3.6895 3.6895 4.1792 4.1792 8.8555 8.8555 11.2049 11.2049 12.2423 12.2423 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500-0.7217-0.2041 ( 2328 PWs) bands (ev): -79.0021 -79.0021 -47.8192 -47.8192 -43.3506 -43.3506 -43.3500 -43.3500 -11.6164 -11.6164 1.9816 1.9816 2.2766 2.2766 2.2968 2.2968 3.0440 3.0440 3.3310 3.3310 3.5163 3.5163 3.6131 3.6131 4.1538 4.1538 8.9916 8.9916 11.7403 11.7403 11.8816 11.8816 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 0.0002 0.0002 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500-0.5774 0.0510 ( 2326 PWs) bands (ev): -79.0021 -79.0021 -47.8190 -47.8190 -43.3506 -43.3506 -43.3495 -43.3495 -11.6217 -11.6217 1.7247 1.7247 2.0190 2.0190 2.1685 2.1685 3.1787 3.1787 3.2958 3.2958 3.6538 3.6538 3.8842 3.8842 4.4729 4.4729 8.9983 8.9983 10.5632 10.5632 12.4042 12.4042 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500-0.5774 0.2041 ( 2328 PWs) bands (ev): -79.0021 -79.0021 -47.8190 -47.8190 -43.3507 -43.3507 -43.3494 -43.3494 -11.6221 -11.6221 1.6967 1.6967 2.0069 2.0069 2.0825 2.0825 3.2032 3.2032 3.3035 3.3035 3.6544 3.6544 4.0559 4.0559 4.4373 4.4373 9.0579 9.0579 10.1913 10.1913 12.9764 12.9764 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 0.1747 0.1747 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500-0.5774 0.5103 ( 2320 PWs) bands (ev): -79.0020 -79.0020 -47.8191 -47.8191 -43.3506 -43.3506 -43.3497 -43.3497 -11.6205 -11.6205 1.8280 1.8280 2.0658 2.0658 2.2859 2.2859 3.1357 3.1357 3.2935 3.2935 3.6422 3.6422 3.6981 3.6981 4.3627 4.3627 8.9115 8.9115 11.2030 11.2030 12.0139 12.0139 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500-0.5774-0.5613 ( 2319 PWs) bands (ev): -79.0020 -79.0020 -47.8191 -47.8191 -43.3506 -43.3506 -43.3498 -43.3498 -11.6193 -11.6193 1.9746 1.9746 2.1506 2.1506 2.2784 2.2784 3.0899 3.0899 3.2932 3.2932 3.6058 3.6058 3.6895 3.6895 4.1792 4.1792 8.8555 8.8555 11.2049 11.2049 12.2423 12.2423 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500-0.5774-0.4082 ( 2329 PWs) bands (ev): -79.0021 -79.0021 -47.8191 -47.8191 -43.3507 -43.3507 -43.3498 -43.3498 -11.6189 -11.6189 2.0439 2.0439 2.2030 2.2030 2.2634 2.2634 3.0393 3.0393 3.2743 3.2743 3.6244 3.6244 3.6736 3.6736 4.1315 4.1315 8.8373 8.8373 11.3266 11.3266 11.8344 11.8344 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 0.0008 0.0008 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 the Fermi energy is 4.0348 ev ! total energy = -291.54129650 Ry Harris-Foulkes estimate = -291.54129650 Ry estimated scf accuracy < 6.8E-10 Ry The total energy is the sum of the following terms: one-electron contribution = -166.85768863 Ry hartree contribution = 89.64792948 Ry xc contribution = -37.69549387 Ry ewald contribution = -176.63586747 Ry smearing contrib. (-TS) = -0.00017602 Ry convergence has been achieved in 11 iterations Writing output data file PdO.save init_run : 1.05s CPU 1.22s WALL ( 1 calls) electrons : 34.14s CPU 35.07s WALL ( 1 calls) Called by init_run: wfcinit : 0.82s CPU 0.86s WALL ( 1 calls) potinit : 0.01s CPU 0.02s WALL ( 1 calls) Called by electrons: c_bands : 28.04s CPU 28.81s WALL ( 12 calls) sum_band : 5.62s CPU 5.74s WALL ( 12 calls) v_of_rho : 0.05s CPU 0.06s WALL ( 12 calls) v_h : 0.00s CPU 0.01s WALL ( 12 calls) v_xc : 0.05s CPU 0.06s WALL ( 12 calls) newd : 0.40s CPU 0.40s WALL ( 12 calls) mix_rho : 0.04s CPU 0.03s WALL ( 12 calls) Called by c_bands: init_us_2 : 0.06s CPU 0.06s WALL ( 1625 calls) cegterg : 27.33s CPU 27.89s WALL ( 780 calls) Called by sum_band: sum_band:bec : 0.81s CPU 0.84s WALL ( 780 calls) addusdens : 0.32s CPU 0.33s WALL ( 12 calls) Called by *egterg: h_psi : 19.75s CPU 20.28s WALL ( 2597 calls) s_psi : 0.34s CPU 0.38s WALL ( 2597 calls) g_psi : 0.03s CPU 0.03s WALL ( 1752 calls) cdiaghg : 6.49s CPU 6.52s WALL ( 2467 calls) cegterg:over : 0.50s CPU 0.49s WALL ( 1752 calls) cegterg:upda : 0.33s CPU 0.35s WALL ( 1752 calls) cegterg:last : 0.18s CPU 0.20s WALL ( 780 calls) cdiaghg:chol : 0.40s CPU 0.34s WALL ( 2467 calls) cdiaghg:inve : 0.12s CPU 0.10s WALL ( 2467 calls) cdiaghg:para : 0.42s CPU 0.42s WALL ( 4934 calls) Called by h_psi: h_psi:vloc : 18.86s CPU 19.38s WALL ( 2597 calls) h_psi:vnl : 0.87s CPU 0.88s WALL ( 2597 calls) add_vuspsi : 0.41s CPU 0.48s WALL ( 2597 calls) General routines calbec : 0.65s CPU 0.54s WALL ( 3377 calls) fft : 0.10s CPU 0.12s WALL ( 366 calls) ffts : 0.02s CPU 0.02s WALL ( 96 calls) fftw : 21.05s CPU 21.66s WALL ( 289740 calls) interpolate : 0.06s CPU 0.05s WALL ( 96 calls) Parallel routines fft_scatter : 7.25s CPU 7.66s WALL ( 290202 calls) PWSCF : 37.82s CPU 40.57s WALL This run was terminated on: 21: 2:26 5Jan2017 =------------------------------------------------------------------------------= JOB DONE. =------------------------------------------------------------------------------=