Program PWSCF v.5.3.0 (svn rev. 11974) starts on 24Dec2016 at 18:30: 5 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 62 26 8 1963 547 91 Max 63 27 9 1968 566 93 Sum 2245 967 295 70721 20107 3287 bravais-lattice index = 14 lattice parameter (alat) = 7.7502 a.u. unit-cell volume = 329.1702 (a.u.)^3 number of atoms/cell = 3 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)= 7.750181 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 Al read from file: /users/gautes/Pseudo/Al.rel-pbe-n-rrkjus_psl.1.0.0.UPF MD5 check sum: d344aa71f13a435d235890da883ec65e Pseudo is Ultrasoft + core correction, Zval = 3.0 Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9656 Using radial grid of 1135 points, 10 beta functions with: l(1) = 0 l(2) = 0 l(3) = 1 l(4) = 1 l(5) = 1 l(6) = 1 l(7) = 2 l(8) = 2 l(9) = 2 l(10) = 2 Q(r) pseudized with 0 coefficients PseudoPot. # 2 for 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 Al 3.00 26.98150 Al( 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: 70721 G-vectors FFT dimensions: ( 60, 60, 60) Smooth grid: 20107 G-vectors FFT dimensions: ( 40, 40, 40) Largest allocated arrays est. size (Mb) dimensions Kohn-Sham Wavefunctions 0.07 Mb ( 146, 32) NL pseudopotentials 0.11 Mb ( 73, 102) Each V/rho on FFT grid 0.11 Mb ( 7200) Each G-vector array 0.01 Mb ( 1966) G-vector shells 0.00 Mb ( 494) Largest temporary arrays est. size (Mb) dimensions Auxiliary wavefunctions 0.29 Mb ( 146, 128) Each subspace H/S matrix 0.02 Mb ( 32, 32) Each matrix 0.10 Mb ( 102, 2, 32) Arrays for rho mixing 0.88 Mb ( 7200, 8) Initial potential from superposition of free atoms starting charge 23.99509, renormalised to 24.00000 Starting wfc are 36 randomized atomic wfcs total cpu time spent up to now is 3.5 secs per-process dynamical memory: 42.5 Mb Self-consistent Calculation iteration # 1 ecut= 59.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.00E-02, avg # of iterations = 3.9 Threshold (ethr) on eigenvalues was too large: Diagonalizing with lowered threshold Davidson diagonalization with overlap ethr = 8.39E-04, avg # of iterations = 1.1 total cpu time spent up to now is 10.4 secs total energy = -269.59228486 Ry Harris-Foulkes estimate = -269.74170365 Ry estimated scf accuracy < 0.19668409 Ry iteration # 2 ecut= 59.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 8.20E-04, avg # of iterations = 2.3 total cpu time spent up to now is 14.2 secs total energy = -269.54738340 Ry Harris-Foulkes estimate = -269.82543653 Ry estimated scf accuracy < 0.74062728 Ry iteration # 3 ecut= 59.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 8.20E-04, avg # of iterations = 2.0 total cpu time spent up to now is 17.7 secs total energy = -269.68699782 Ry Harris-Foulkes estimate = -269.69001014 Ry estimated scf accuracy < 0.00823660 Ry iteration # 4 ecut= 59.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.43E-05, avg # of iterations = 2.3 total cpu time spent up to now is 21.1 secs total energy = -269.68851273 Ry Harris-Foulkes estimate = -269.68852325 Ry estimated scf accuracy < 0.00003244 Ry iteration # 5 ecut= 59.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.35E-07, avg # of iterations = 4.3 total cpu time spent up to now is 26.2 secs total energy = -269.68855075 Ry Harris-Foulkes estimate = -269.68855376 Ry estimated scf accuracy < 0.00000740 Ry iteration # 6 ecut= 59.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.08E-08, avg # of iterations = 2.0 total cpu time spent up to now is 29.5 secs total energy = -269.68855169 Ry Harris-Foulkes estimate = -269.68855176 Ry estimated scf accuracy < 0.00000011 Ry iteration # 7 ecut= 59.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 4.72E-10, avg # of iterations = 3.0 total cpu time spent up to now is 33.5 secs total energy = -269.68855173 Ry Harris-Foulkes estimate = -269.68855174 Ry estimated scf accuracy < 0.00000003 Ry iteration # 8 ecut= 59.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.14E-10, avg # of iterations = 2.0 total cpu time spent up to now is 36.7 secs End of self-consistent calculation k = 0.0000 0.0000 0.0000 ( 2565 PWs) bands (ev): -74.2248 -74.2248 -43.0526 -43.0526 -38.5853 -38.5853 -38.5853 -38.5853 1.3466 1.3466 6.0653 6.0653 6.0653 6.0653 6.2870 6.2870 7.3479 7.3479 7.3479 7.3479 14.8531 14.8531 15.0769 15.0769 15.4540 15.4540 15.4540 15.4540 15.9840 15.9840 15.9840 15.9840 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.0000 0.1531 ( 2544 PWs) bands (ev): -74.2247 -74.2247 -43.0527 -43.0527 -38.5857 -38.5857 -38.5854 -38.5854 1.5623 1.5623 6.0016 6.0016 6.1157 6.1157 6.3188 6.3188 7.3150 7.3150 7.3448 7.3448 12.9325 12.9325 14.4839 14.4839 14.6301 14.6301 15.1225 15.1225 16.8998 16.8999 16.9398 16.9398 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.0000 0.3062 ( 2529 PWs) bands (ev): -74.2247 -74.2247 -43.0530 -43.0530 -38.5866 -38.5866 -38.5856 -38.5856 2.1865 2.1865 5.7646 5.7646 6.2147 6.2147 6.4564 6.4564 7.2750 7.2750 7.3863 7.3863 10.4745 10.4745 13.5194 13.5194 13.6777 13.6777 15.4150 15.4150 16.3645 16.3645 16.4325 16.4325 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.4593 ( 2509 PWs) bands (ev): -74.2246 -74.2246 -43.0533 -43.0533 -38.5876 -38.5876 -38.5858 -38.5858 3.1122 3.1122 5.4089 5.4089 6.2701 6.2701 6.5570 6.5570 7.3243 7.3243 7.5206 7.5206 8.5613 8.5613 12.7167 12.7167 12.8916 12.8916 15.3872 15.3872 15.8811 15.8811 16.0011 16.0011 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 ( 2512 PWs) bands (ev): -74.2246 -74.2246 -43.0535 -43.0535 -38.5880 -38.5880 -38.5859 -38.5859 3.7919 3.7919 5.0586 5.0586 6.2792 6.2792 6.5744 6.5744 7.3272 7.3272 7.6097 7.6097 7.8321 7.8321 12.3908 12.3908 12.5706 12.5706 15.2989 15.2989 15.7357 15.7357 15.8720 15.8720 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 ( 2544 PWs) bands (ev): -74.2247 -74.2247 -43.0527 -43.0527 -38.5857 -38.5857 -38.5854 -38.5854 1.5623 1.5623 6.0016 6.0016 6.1157 6.1157 6.3188 6.3188 7.3150 7.3150 7.3448 7.3448 12.9325 12.9325 14.4839 14.4839 14.6301 14.6301 15.1225 15.1225 16.8998 16.8998 16.9397 16.9398 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.1443 0.1021 ( 2541 PWs) bands (ev): -74.2247 -74.2247 -43.0527 -43.0527 -38.5857 -38.5857 -38.5855 -38.5855 1.6350 1.6350 5.9627 5.9627 6.1546 6.1546 6.3398 6.3398 7.2336 7.2336 7.4023 7.4023 13.3953 13.3953 13.5886 13.5886 14.3743 14.3743 14.4302 14.4302 16.1243 16.1243 17.0813 17.0813 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.1443 0.2552 ( 2540 PWs) bands (ev): -74.2247 -74.2247 -43.0530 -43.0530 -38.5865 -38.5865 -38.5857 -38.5857 2.1269 2.1269 5.7826 5.7826 6.2544 6.2544 6.4679 6.4679 7.1439 7.1439 7.4545 7.4545 11.2744 11.2744 12.6249 12.6249 13.5306 13.5306 14.7464 14.7464 16.0401 16.0401 17.3131 17.3131 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.5470 0.5470 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 0.4082 ( 2530 PWs) bands (ev): -74.2246 -74.2246 -43.0533 -43.0533 -38.5874 -38.5874 -38.5859 -38.5859 2.9718 2.9718 5.5093 5.5093 6.3047 6.3047 6.5879 6.5879 7.2158 7.2158 7.5371 7.5371 9.1205 9.1205 12.0354 12.0354 12.4788 12.4788 14.6353 14.6353 16.9292 16.9292 17.2372 17.2372 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 ( 2515 PWs) bands (ev): -74.2246 -74.2246 -43.0535 -43.0535 -38.5879 -38.5879 -38.5861 -38.5861 3.8736 3.8736 5.1466 5.1466 6.2910 6.2910 6.6141 6.6141 7.3548 7.3548 7.6159 7.6159 7.8585 7.8585 11.6156 11.6156 11.9860 11.9860 14.6129 14.6129 16.4047 16.4047 17.1471 17.1471 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 ( 2507 PWs) bands (ev): -74.2246 -74.2246 -43.0535 -43.0535 -38.5878 -38.5878 -38.5861 -38.5861 3.6101 3.6101 5.2843 5.2843 6.2820 6.2820 6.6162 6.6162 7.2881 7.2881 7.5876 7.5876 8.1882 8.1882 11.3172 11.3172 12.5366 12.5366 14.8401 14.8401 16.1622 16.1622 16.9706 16.9706 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0494 0.0494 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.1443-0.3572 ( 2523 PWs) bands (ev): -74.2246 -74.2246 -43.0532 -43.0532 -38.5871 -38.5871 -38.5859 -38.5859 2.6553 2.6553 5.6255 5.6255 6.2669 6.2669 6.5526 6.5526 7.1828 7.1828 7.5015 7.5015 9.8037 9.8037 11.5735 11.5735 13.6260 13.6260 15.4002 15.4002 16.1491 16.1491 16.5737 16.5737 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.1443-0.2041 ( 2541 PWs) bands (ev): -74.2247 -74.2247 -43.0529 -43.0529 -38.5862 -38.5862 -38.5856 -38.5856 1.9159 1.9159 5.8693 5.8693 6.1918 6.1918 6.4044 6.4044 7.2246 7.2246 7.4016 7.4016 12.0070 12.0070 12.2778 12.2778 14.8897 14.8897 15.7815 15.7815 16.1488 16.1488 16.3664 16.3664 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.2887-0.1021 ( 2529 PWs) bands (ev): -74.2247 -74.2247 -43.0530 -43.0530 -38.5866 -38.5866 -38.5856 -38.5856 2.1865 2.1865 5.7646 5.7646 6.2147 6.2147 6.4564 6.4564 7.2750 7.2750 7.3863 7.3863 10.4745 10.4745 13.5194 13.5194 13.6777 13.6777 15.4150 15.4150 16.3645 16.3645 16.4325 16.4325 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.2887 0.0510 ( 2540 PWs) bands (ev): -74.2247 -74.2247 -43.0530 -43.0530 -38.5865 -38.5865 -38.5857 -38.5857 2.1269 2.1269 5.7826 5.7826 6.2544 6.2544 6.4679 6.4679 7.1439 7.1439 7.4545 7.4545 11.2744 11.2744 12.6249 12.6249 13.5306 13.5306 14.7464 14.7464 16.0401 16.0401 17.3131 17.3131 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.5470 0.5470 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.2887 0.2041 ( 2525 PWs) bands (ev): -74.2246 -74.2246 -43.0532 -43.0532 -38.5868 -38.5868 -38.5860 -38.5860 2.4826 2.4826 5.6506 5.6506 6.4015 6.4015 6.6083 6.6083 6.9481 6.9481 7.5412 7.5412 11.5733 11.5733 11.7719 11.7719 11.9697 11.9697 13.9539 13.9539 14.9496 14.9496 19.1035 19.1037 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.2887 0.3572 ( 2517 PWs) bands (ev): -74.2246 -74.2246 -43.0535 -43.0535 -38.5874 -38.5874 -38.5863 -38.5863 3.2137 3.2137 5.4680 5.4680 6.4072 6.4072 6.7551 6.7551 7.0193 7.0193 7.6114 7.6114 9.7177 9.7177 11.0370 11.0370 11.2124 11.2124 14.1425 14.1425 15.3830 15.3830 18.4551 18.4552 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9913 0.9913 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.2887-0.7144 ( 2514 PWs) bands (ev): -74.2246 -74.2246 -43.0537 -43.0537 -38.5879 -38.5879 -38.5866 -38.5866 4.1563 4.1563 5.2617 5.2617 6.2349 6.2349 6.8160 6.8160 7.4083 7.4083 7.6152 7.6152 8.0294 8.0294 10.2968 10.2968 11.0040 11.0040 14.2144 14.2144 16.9856 16.9856 17.6483 17.6483 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.2887-0.5613 ( 2526 PWs) bands (ev): -74.2246 -74.2246 -43.0537 -43.0537 -38.5879 -38.5879 -38.5866 -38.5866 4.3612 4.3612 5.2596 5.2596 6.1722 6.1722 6.8286 6.8286 7.2111 7.2111 7.4669 7.4669 8.2012 8.2012 9.6560 9.6560 11.5694 11.5694 14.3842 14.3842 17.1242 17.1242 18.5108 18.5108 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 ( 2529 PWs) bands (ev): -74.2246 -74.2246 -43.0535 -43.0535 -38.5876 -38.5876 -38.5863 -38.5863 3.4702 3.4702 5.4727 5.4727 6.2461 6.2461 6.7430 6.7430 7.1128 7.1128 7.5699 7.5699 9.2720 9.2720 9.7113 9.7113 12.5795 12.5795 14.7864 14.7864 16.7287 16.7287 17.7511 17.7511 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 ( 2523 PWs) bands (ev): -74.2246 -74.2246 -43.0532 -43.0532 -38.5871 -38.5871 -38.5859 -38.5859 2.6553 2.6553 5.6255 5.6255 6.2669 6.2669 6.5526 6.5526 7.1828 7.1828 7.5015 7.5015 9.8037 9.8037 11.5735 11.5735 13.6260 13.6260 15.4002 15.4002 16.1491 16.1491 16.5737 16.5737 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 ( 2509 PWs) bands (ev): -74.2246 -74.2246 -43.0533 -43.0533 -38.5876 -38.5876 -38.5858 -38.5858 3.1122 3.1122 5.4089 5.4089 6.2701 6.2701 6.5570 6.5570 7.3243 7.3243 7.5206 7.5206 8.5613 8.5613 12.7167 12.7167 12.8916 12.8916 15.3872 15.3872 15.8811 15.8811 16.0011 16.0011 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 ( 2530 PWs) bands (ev): -74.2246 -74.2246 -43.0533 -43.0533 -38.5874 -38.5874 -38.5859 -38.5859 2.9718 2.9718 5.5093 5.5093 6.3047 6.3047 6.5879 6.5879 7.2158 7.2158 7.5371 7.5371 9.1205 9.1205 12.0354 12.0354 12.4788 12.4788 14.6353 14.6353 16.9292 16.9292 17.2372 17.2372 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 ( 2517 PWs) bands (ev): -74.2246 -74.2246 -43.0535 -43.0535 -38.5874 -38.5874 -38.5863 -38.5863 3.2137 3.2137 5.4680 5.4680 6.4072 6.4072 6.7551 6.7551 7.0193 7.0193 7.6114 7.6114 9.7177 9.7177 11.0370 11.0370 11.2124 11.2124 14.1425 14.1425 15.3830 15.3830 18.4551 18.4552 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9913 0.9913 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.4330 0.3062 ( 2506 PWs) bands (ev): -74.2246 -74.2246 -43.0536 -43.0536 -38.5879 -38.5879 -38.5865 -38.5865 3.8164 3.8164 5.3504 5.3504 6.3475 6.3475 6.9306 6.9306 7.0325 7.0325 7.6950 7.6950 9.4629 9.4629 10.2603 10.2603 10.3811 10.3811 13.7621 13.7621 14.5483 14.5483 19.7379 19.7379 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 ( 2510 PWs) bands (ev): -74.2246 -74.2246 -43.0538 -43.0538 -38.5881 -38.5881 -38.5867 -38.5867 4.6759 4.6759 5.2576 5.2576 5.9712 5.9712 7.0837 7.0837 7.3339 7.3339 7.6717 7.6717 8.3196 8.3196 9.6443 9.6443 10.1214 10.1214 13.9636 13.9636 15.1043 15.1043 18.9643 18.9643 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 ( 2522 PWs) bands (ev): -74.2246 -74.2246 -43.0538 -43.0538 -38.5880 -38.5880 -38.5869 -38.5869 5.0215 5.0215 5.3377 5.3377 5.8088 5.8088 7.0459 7.0459 7.3505 7.3505 7.4978 7.4978 7.9630 7.9630 9.0995 9.0995 10.6347 10.6347 14.1250 14.1250 16.8108 16.8108 18.0752 18.0752 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.4330-0.4593 ( 2526 PWs) bands (ev): -74.2246 -74.2246 -43.0537 -43.0537 -38.5879 -38.5879 -38.5866 -38.5866 4.3612 4.3612 5.2596 5.2596 6.1722 6.1722 6.8286 6.8286 7.2111 7.2111 7.4669 7.4669 8.2012 8.2012 9.6560 9.6560 11.5694 11.5694 14.3842 14.3842 17.1242 17.1242 18.5108 18.5108 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 ( 2507 PWs) bands (ev): -74.2246 -74.2246 -43.0535 -43.0535 -38.5878 -38.5878 -38.5861 -38.5861 3.6101 3.6101 5.2843 5.2843 6.2820 6.2820 6.6162 6.6162 7.2881 7.2881 7.5876 7.5876 8.1882 8.1882 11.3172 11.3172 12.5366 12.5366 14.8401 14.8401 16.1622 16.1622 16.9706 16.9706 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0494 0.0494 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000-0.5774 0.2041 ( 2512 PWs) bands (ev): -74.2246 -74.2246 -43.0535 -43.0535 -38.5880 -38.5880 -38.5859 -38.5859 3.7919 3.7919 5.0586 5.0586 6.2792 6.2792 6.5744 6.5744 7.3272 7.3272 7.6097 7.6097 7.8321 7.8321 12.3908 12.3908 12.5706 12.5706 15.2989 15.2989 15.7357 15.7357 15.8720 15.8720 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 ( 2515 PWs) bands (ev): -74.2246 -74.2246 -43.0535 -43.0535 -38.5879 -38.5879 -38.5861 -38.5861 3.8736 3.8736 5.1466 5.1466 6.2910 6.2910 6.6141 6.6141 7.3548 7.3548 7.6159 7.6159 7.8585 7.8585 11.6156 11.6156 11.9860 11.9860 14.6129 14.6129 16.4047 16.4047 17.1471 17.1471 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 ( 2514 PWs) bands (ev): -74.2246 -74.2246 -43.0537 -43.0537 -38.5879 -38.5879 -38.5866 -38.5866 4.1563 4.1563 5.2617 5.2617 6.2349 6.2349 6.8160 6.8160 7.4083 7.4083 7.6152 7.6152 8.0294 8.0294 10.2968 10.2968 11.0040 11.0040 14.2144 14.2144 16.9856 16.9856 17.6483 17.6483 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.6634 ( 2510 PWs) bands (ev): -74.2246 -74.2246 -43.0538 -43.0538 -38.5881 -38.5881 -38.5867 -38.5867 4.6759 4.6759 5.2576 5.2576 5.9712 5.9712 7.0837 7.0837 7.3339 7.3339 7.6717 7.6717 8.3196 8.3196 9.6443 9.6443 10.1214 10.1214 13.9636 13.9636 15.1043 15.1043 18.9643 18.9643 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 ( 2498 PWs) bands (ev): -74.2245 -74.2245 -43.0538 -43.0538 -38.5883 -38.5883 -38.5867 -38.5867 5.2320 5.2320 5.3265 5.3265 5.4087 5.4087 7.1382 7.1382 7.2997 7.2997 7.7728 7.7728 8.3805 8.3805 9.6606 9.6606 9.7731 9.7731 13.7097 13.7097 14.4525 14.4525 19.6565 19.6565 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 ( 2540 PWs) bands (ev): -74.2247 -74.2247 -43.0530 -43.0530 -38.5865 -38.5865 -38.5857 -38.5857 2.1269 2.1269 5.7826 5.7826 6.2544 6.2544 6.4679 6.4679 7.1439 7.1439 7.4545 7.4545 11.2744 11.2744 12.6249 12.6249 13.5306 13.5306 14.7464 14.7464 16.0401 16.0401 17.3131 17.3131 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.5470 0.5470 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1250 0.2165 0.0000 ( 2541 PWs) bands (ev): -74.2247 -74.2247 -43.0529 -43.0529 -38.5862 -38.5862 -38.5856 -38.5856 1.9159 1.9159 5.8693 5.8693 6.1918 6.1918 6.4044 6.4044 7.2246 7.2246 7.4016 7.4016 12.0070 12.0070 12.2778 12.2778 14.8897 14.8897 15.7815 15.7815 16.1488 16.1488 16.3664 16.3664 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1250 0.2165 0.3062 ( 2528 PWs) bands (ev): -74.2246 -74.2246 -43.0533 -43.0533 -38.5871 -38.5871 -38.5860 -38.5860 2.7383 2.7383 5.6028 5.6028 6.3257 6.3257 6.6239 6.6239 7.0697 7.0697 7.5429 7.5429 10.3760 10.3760 10.8754 10.8754 12.7131 12.7131 15.0934 15.0934 15.7978 15.7978 17.2221 17.2221 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 ( 2511 PWs) bands (ev): -74.2246 -74.2246 -43.0535 -43.0535 -38.5877 -38.5877 -38.5864 -38.5864 3.6488 3.6488 5.3884 5.3884 6.2767 6.2767 6.7481 6.7481 7.2031 7.2031 7.5800 7.5800 8.6691 8.6691 10.3420 10.3420 11.7621 11.7621 15.1072 15.1072 16.1844 16.1844 17.6369 17.6370 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 ( 2518 PWs) bands (ev): -74.2246 -74.2246 -43.0537 -43.0537 -38.5879 -38.5879 -38.5865 -38.5865 4.3373 4.3373 5.1475 5.1475 6.2311 6.2311 6.7622 6.7622 7.2387 7.2387 7.6796 7.6796 7.8292 7.8292 10.3109 10.3109 11.2841 11.2841 14.9938 14.9938 16.1817 16.1817 18.6544 18.6544 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.3706 0.3706 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1250 0.3608-0.2041 ( 2530 PWs) bands (ev): -74.2246 -74.2246 -43.0533 -43.0533 -38.5874 -38.5874 -38.5859 -38.5859 2.9718 2.9718 5.5093 5.5093 6.3047 6.3047 6.5879 6.5879 7.2158 7.2158 7.5371 7.5371 9.1205 9.1205 12.0354 12.0354 12.4788 12.4788 14.6353 14.6353 16.9292 16.9292 17.2372 17.2372 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 ( 2523 PWs) bands (ev): -74.2246 -74.2246 -43.0532 -43.0532 -38.5871 -38.5871 -38.5859 -38.5859 2.6553 2.6553 5.6255 5.6255 6.2669 6.2669 6.5526 6.5526 7.1828 7.1828 7.5015 7.5015 9.8037 9.8037 11.5735 11.5735 13.6260 13.6260 15.4002 15.4002 16.1491 16.1491 16.5737 16.5737 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.1021 ( 2528 PWs) bands (ev): -74.2246 -74.2246 -43.0533 -43.0533 -38.5871 -38.5871 -38.5860 -38.5860 2.7383 2.7383 5.6028 5.6028 6.3257 6.3257 6.6239 6.6239 7.0697 7.0697 7.5429 7.5429 10.3760 10.3760 10.8754 10.8754 12.7131 12.7131 15.0934 15.0934 15.7978 15.7978 17.2221 17.2221 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 ( 2517 PWs) bands (ev): -74.2246 -74.2246 -43.0535 -43.0535 -38.5874 -38.5874 -38.5863 -38.5863 3.2137 3.2137 5.4680 5.4680 6.4072 6.4072 6.7551 6.7551 7.0193 7.0193 7.6114 7.6114 9.7177 9.7177 11.0370 11.0370 11.2124 11.2124 14.1425 14.1425 15.3830 15.3830 18.4551 18.4552 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9913 0.9913 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1250 0.3608-0.8165 ( 2502 PWs) bands (ev): -74.2246 -74.2246 -43.0536 -43.0536 -38.5878 -38.5878 -38.5866 -38.5866 4.0179 4.0179 5.3407 5.3407 6.2439 6.2439 6.9725 6.9725 7.1705 7.1705 7.6058 7.6058 8.8967 8.8967 9.7326 9.7326 10.6662 10.6662 14.6450 14.6450 15.4975 15.4975 17.8942 17.8942 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.3608-0.6634 ( 2517 PWs) bands (ev): -74.2246 -74.2246 -43.0538 -43.0538 -38.5879 -38.5879 -38.5869 -38.5869 4.8615 4.8615 5.2337 5.2337 6.0551 6.0551 6.9979 6.9979 7.1539 7.1539 7.7098 7.7098 8.0347 8.0347 9.1968 9.1968 10.4069 10.4069 14.9721 14.9721 16.8364 16.8364 17.3272 17.3272 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1250 0.3608-0.5103 ( 2517 PWs) bands (ev): -74.2246 -74.2246 -43.0537 -43.0537 -38.5879 -38.5879 -38.5868 -38.5868 4.5243 4.5243 5.3295 5.3295 6.1401 6.1401 6.9868 6.9868 7.0563 7.0563 7.5030 7.5030 8.7066 8.7066 8.8329 8.8329 10.9165 10.9165 15.2786 15.2786 16.4650 16.4650 18.1955 18.1955 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.3608-0.3572 ( 2511 PWs) bands (ev): -74.2246 -74.2246 -43.0535 -43.0535 -38.5877 -38.5877 -38.5864 -38.5864 3.6488 3.6488 5.3884 5.3884 6.2767 6.2767 6.7481 6.7481 7.2031 7.2031 7.5800 7.5800 8.6691 8.6691 10.3420 10.3420 11.7621 11.7621 15.1072 15.1072 16.1844 16.1844 17.6369 17.6370 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 ( 2515 PWs) bands (ev): -74.2246 -74.2246 -43.0535 -43.0535 -38.5879 -38.5879 -38.5861 -38.5861 3.8736 3.8736 5.1466 5.1466 6.2910 6.2910 6.6141 6.6141 7.3548 7.3548 7.6159 7.6159 7.8585 7.8585 11.6156 11.6156 11.9860 11.9860 14.6129 14.6129 16.4047 16.4047 17.1471 17.1471 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 ( 2507 PWs) bands (ev): -74.2246 -74.2246 -43.0535 -43.0535 -38.5878 -38.5878 -38.5861 -38.5861 3.6101 3.6101 5.2843 5.2843 6.2820 6.2820 6.6162 6.6162 7.2881 7.2881 7.5876 7.5876 8.1882 8.1882 11.3172 11.3172 12.5366 12.5366 14.8401 14.8401 16.1622 16.1622 16.9706 16.9706 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0494 0.0494 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1250-0.6495 0.4593 ( 2511 PWs) bands (ev): -74.2246 -74.2246 -43.0535 -43.0535 -38.5877 -38.5877 -38.5864 -38.5864 3.6488 3.6488 5.3884 5.3884 6.2767 6.2767 6.7481 6.7481 7.2031 7.2031 7.5800 7.5800 8.6691 8.6691 10.3420 10.3420 11.7621 11.7621 15.1072 15.1072 16.1844 16.1844 17.6369 17.6369 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 ( 2502 PWs) bands (ev): -74.2246 -74.2246 -43.0536 -43.0536 -38.5878 -38.5878 -38.5866 -38.5866 4.0179 4.0179 5.3407 5.3407 6.2439 6.2439 6.9725 6.9725 7.1705 7.1705 7.6058 7.6058 8.8967 8.8967 9.7326 9.7326 10.6662 10.6662 14.6450 14.6450 15.4975 15.4975 17.8942 17.8942 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 = 0.1250-0.6495-0.4593 ( 2510 PWs) bands (ev): -74.2246 -74.2246 -43.0538 -43.0538 -38.5881 -38.5881 -38.5867 -38.5867 4.6759 4.6759 5.2576 5.2576 5.9712 5.9712 7.0837 7.0837 7.3339 7.3339 7.6717 7.6717 8.3196 8.3196 9.6443 9.6443 10.1214 10.1214 13.9636 13.9636 15.1043 15.1043 18.9643 18.9643 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 ( 2504 PWs) bands (ev): -74.2245 -74.2245 -43.0538 -43.0538 -38.5881 -38.5881 -38.5869 -38.5869 5.2348 5.2348 5.3489 5.3489 5.5712 5.5712 7.1755 7.1755 7.3771 7.3771 7.5598 7.5598 8.1148 8.1148 9.2073 9.2073 9.9236 9.9236 14.5134 14.5134 15.4012 15.4012 18.3862 18.3862 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 ( 2517 PWs) bands (ev): -74.2246 -74.2246 -43.0538 -43.0538 -38.5879 -38.5879 -38.5869 -38.5869 4.8615 4.8615 5.2337 5.2337 6.0551 6.0551 6.9979 6.9979 7.1539 7.1539 7.7098 7.7098 8.0347 8.0347 9.1968 9.1968 10.4069 10.4069 14.9721 14.9721 16.8364 16.8364 17.3272 17.3272 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1250-0.6495-0.0000 ( 2518 PWs) bands (ev): -74.2246 -74.2246 -43.0537 -43.0537 -38.5879 -38.5879 -38.5865 -38.5865 4.3373 4.3373 5.1475 5.1475 6.2311 6.2311 6.7622 6.7622 7.2387 7.2387 7.6796 7.6796 7.8292 7.8292 10.3109 10.3109 11.2841 11.2841 14.9938 14.9938 16.1817 16.1817 18.6544 18.6544 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.3706 0.3706 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500-0.7217 0.1021 ( 2514 PWs) bands (ev): -74.2246 -74.2246 -43.0537 -43.0537 -38.5879 -38.5879 -38.5866 -38.5866 4.1563 4.1563 5.2617 5.2617 6.2349 6.2349 6.8160 6.8160 7.4083 7.4083 7.6152 7.6152 8.0294 8.0294 10.2968 10.2968 11.0040 11.0040 14.2144 14.2144 16.9856 16.9856 17.6483 17.6483 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 = 0.2500-0.7217 0.2552 ( 2511 PWs) bands (ev): -74.2246 -74.2246 -43.0535 -43.0535 -38.5877 -38.5877 -38.5864 -38.5864 3.6488 3.6488 5.3884 5.3884 6.2767 6.2767 6.7481 6.7481 7.2031 7.2031 7.5800 7.5800 8.6691 8.6691 10.3420 10.3420 11.7621 11.7621 15.1072 15.1072 16.1844 16.1844 17.6369 17.6369 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 ( 2529 PWs) bands (ev): -74.2246 -74.2246 -43.0535 -43.0535 -38.5876 -38.5876 -38.5863 -38.5863 3.4702 3.4702 5.4727 5.4727 6.2461 6.2461 6.7430 6.7430 7.1128 7.1128 7.5699 7.5699 9.2720 9.2720 9.7113 9.7113 12.5795 12.5795 14.7864 14.7864 16.7287 16.7287 17.7511 17.7511 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 ( 2517 PWs) bands (ev): -74.2246 -74.2246 -43.0538 -43.0538 -38.5879 -38.5879 -38.5869 -38.5869 4.8615 4.8615 5.2337 5.2337 6.0551 6.0551 6.9979 6.9979 7.1539 7.1539 7.7098 7.7098 8.0347 8.0347 9.1968 9.1968 10.4069 10.4069 14.9721 14.9721 16.8364 16.8364 17.3272 17.3272 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500-0.7217-0.2041 ( 2520 PWs) bands (ev): -74.2246 -74.2246 -43.0538 -43.0538 -38.5879 -38.5879 -38.5871 -38.5871 5.2531 5.2531 5.2827 5.2827 6.0513 6.0513 6.6259 6.6259 7.2455 7.2455 7.9678 7.9678 8.3105 8.3105 8.3361 8.3361 10.0308 10.0308 16.2784 16.2784 16.3162 16.3162 17.4104 17.4104 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 = 0.2500-0.5774 0.0510 ( 2526 PWs) bands (ev): -74.2246 -74.2246 -43.0537 -43.0537 -38.5879 -38.5879 -38.5866 -38.5866 4.3612 4.3612 5.2596 5.2596 6.1722 6.1722 6.8286 6.8286 7.2111 7.2111 7.4669 7.4669 8.2012 8.2012 9.6560 9.6560 11.5694 11.5694 14.3842 14.3842 17.1242 17.1242 18.5108 18.5108 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 ( 2518 PWs) bands (ev): -74.2246 -74.2246 -43.0537 -43.0537 -38.5879 -38.5879 -38.5865 -38.5865 4.3373 4.3373 5.1475 5.1475 6.2311 6.2311 6.7622 6.7622 7.2387 7.2387 7.6796 7.6796 7.8292 7.8292 10.3109 10.3109 11.2842 11.2842 14.9938 14.9938 16.1817 16.1817 18.6544 18.6544 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.3706 0.3706 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500-0.5774 0.5103 ( 2517 PWs) bands (ev): -74.2246 -74.2246 -43.0537 -43.0537 -38.5879 -38.5879 -38.5868 -38.5868 4.5243 4.5243 5.3295 5.3295 6.1401 6.1401 6.9868 6.9868 7.0563 7.0563 7.5030 7.5030 8.7066 8.7066 8.8329 8.8329 10.9165 10.9165 15.2786 15.2786 16.4650 16.4650 18.1955 18.1956 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 = 0.2500-0.5774-0.5613 ( 2517 PWs) bands (ev): -74.2246 -74.2246 -43.0538 -43.0538 -38.5880 -38.5880 -38.5869 -38.5869 4.8615 4.8615 5.2337 5.2337 6.0551 6.0551 6.9979 6.9979 7.1539 7.1539 7.7098 7.7098 8.0347 8.0347 9.1968 9.1968 10.4069 10.4069 14.9721 14.9721 16.8364 16.8364 17.3272 17.3272 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500-0.5774-0.4082 ( 2522 PWs) bands (ev): -74.2246 -74.2246 -43.0538 -43.0538 -38.5880 -38.5880 -38.5869 -38.5869 5.0215 5.0215 5.3377 5.3377 5.8088 5.8088 7.0459 7.0459 7.3505 7.3505 7.4978 7.4978 7.9630 7.9630 9.0995 9.0995 10.6347 10.6347 14.1250 14.1250 16.8108 16.8108 18.0752 18.0752 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 the Fermi energy is 11.2769 ev ! total energy = -269.68855173 Ry Harris-Foulkes estimate = -269.68855173 Ry estimated scf accuracy < 3.3E-10 Ry The total energy is the sum of the following terms: one-electron contribution = -164.11336626 Ry hartree contribution = 91.24169206 Ry xc contribution = -36.16068759 Ry ewald contribution = -160.65604047 Ry smearing contrib. (-TS) = -0.00014947 Ry convergence has been achieved in 8 iterations Writing output data file Al2Pd.save init_run : 1.33s CPU 1.42s WALL ( 1 calls) electrons : 32.46s CPU 33.27s WALL ( 1 calls) Called by init_run: wfcinit : 1.04s CPU 1.07s WALL ( 1 calls) potinit : 0.02s CPU 0.02s WALL ( 1 calls) Called by electrons: c_bands : 26.10s CPU 26.79s WALL ( 9 calls) sum_band : 5.76s CPU 5.85s WALL ( 9 calls) v_of_rho : 0.05s CPU 0.05s WALL ( 9 calls) v_h : 0.02s CPU 0.00s WALL ( 9 calls) v_xc : 0.03s CPU 0.04s WALL ( 9 calls) newd : 0.56s CPU 0.58s WALL ( 9 calls) mix_rho : 0.02s CPU 0.02s WALL ( 9 calls) Called by c_bands: init_us_2 : 0.08s CPU 0.07s WALL ( 1235 calls) cegterg : 24.92s CPU 25.34s WALL ( 585 calls) Called by sum_band: sum_band:bec : 1.69s CPU 1.76s WALL ( 585 calls) addusdens : 0.42s CPU 0.42s WALL ( 9 calls) Called by *egterg: h_psi : 17.86s CPU 18.29s WALL ( 2143 calls) s_psi : 0.70s CPU 0.77s WALL ( 2143 calls) g_psi : 0.03s CPU 0.03s WALL ( 1493 calls) cdiaghg : 5.74s CPU 5.75s WALL ( 2013 calls) cegterg:over : 0.45s CPU 0.48s WALL ( 1493 calls) cegterg:upda : 0.36s CPU 0.33s WALL ( 1493 calls) cegterg:last : 0.20s CPU 0.17s WALL ( 585 calls) cdiaghg:chol : 0.33s CPU 0.32s WALL ( 2013 calls) cdiaghg:inve : 0.12s CPU 0.10s WALL ( 2013 calls) cdiaghg:para : 0.32s CPU 0.37s WALL ( 4026 calls) Called by h_psi: h_psi:vloc : 16.15s CPU 16.52s WALL ( 2143 calls) h_psi:vnl : 1.70s CPU 1.75s WALL ( 2143 calls) add_vuspsi : 1.02s CPU 0.99s WALL ( 2143 calls) General routines calbec : 0.93s CPU 0.99s WALL ( 2728 calls) fft : 0.10s CPU 0.09s WALL ( 273 calls) ffts : 0.01s CPU 0.01s WALL ( 72 calls) fftw : 17.77s CPU 18.21s WALL ( 237588 calls) interpolate : 0.03s CPU 0.04s WALL ( 72 calls) Parallel routines fft_scatter : 6.56s CPU 6.74s WALL ( 237933 calls) PWSCF : 36.98s CPU 39.34s WALL This run was terminated on: 18:30:45 24Dec2016 =------------------------------------------------------------------------------= JOB DONE. =------------------------------------------------------------------------------=