Program PWSCF v.5.3.0 (svn rev. 11974) starts on 5Jan2017 at 19:43:36 This program is part of the open-source Quantum ESPRESSO suite for quantum simulation of materials; please cite "P. Giannozzi et al., J. Phys.:Condens. Matter 21 395502 (2009); URL http://www.quantum-espresso.org", in publications or presentations arising from this work. More details at http://www.quantum-espresso.org/quote Parallel version (MPI), running on 36 processors R & G space division: proc/nbgrp/npool/nimage = 36 Waiting for input... Reading input from standard input Current dimensions of program PWSCF are: Max number of different atomic species (ntypx) = 10 Max number of k-points (npk) = 40000 Max angular momentum in pseudopotentials (lmaxx) = 3 file Hg.rel-pbe-n-rrkjus_psl.1.0.0.UPF: wavefunction(s) 6S renormalized 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 39 16 5 1363 379 65 Max 40 17 6 1368 397 68 Sum 1425 609 185 49123 13915 2363 bravais-lattice index = 14 lattice parameter (alat) = 5.7183 a.u. unit-cell volume = 228.7551 (a.u.)^3 number of atoms/cell = 2 number of atomic types = 2 number of electrons = 30.00 number of Kohn-Sham states= 38 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)= 5.718311 celldm(2)= 1.000000 celldm(3)= 1.223397 celldm(4)= 0.000000 celldm(5)= 0.000000 celldm(6)= 0.000000 crystal axes: (cart. coord. in units of alat) a(1) = ( 1.000000 0.000000 0.000000 ) a(2) = ( 0.000000 1.000000 0.000000 ) a(3) = ( 0.000000 0.000000 1.223397 ) reciprocal axes: (cart. coord. in units 2 pi/alat) b(1) = ( 1.000000 -0.000000 -0.000000 ) b(2) = ( 0.000000 1.000000 -0.000000 ) b(3) = ( 0.000000 0.000000 0.817396 ) PseudoPot. # 1 for Hg read from file: /users/gautes/Pseudo/Hg.rel-pbe-n-rrkjus_psl.1.0.0.UPF MD5 check sum: a7fd98bfb2640362c6e2ed76594f1960 Pseudo is Ultrasoft + core correction, Zval = 12.0 Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9656 Using radial grid of 1279 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 Hg 12.00 200.59000 Hg( 1.00) Pd 18.00 106.42000 Pd( 1.00) 16 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 [0,0,1] cryst. s( 2) = ( -1 0 0 ) ( 0 -1 0 ) ( 0 0 1 ) cart. s( 2) = ( -1.0000000 0.0000000 0.0000000 ) ( 0.0000000 -1.0000000 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) isym = 3 180 deg rotation - cart. axis [0,1,0] cryst. s( 3) = ( -1 0 0 ) ( 0 1 0 ) ( 0 0 -1 ) cart. s( 3) = ( -1.0000000 0.0000000 -0.0000000 ) ( 0.0000000 1.0000000 -0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) isym = 4 180 deg rotation - cart. axis [1,0,0] cryst. s( 4) = ( 1 0 0 ) ( 0 -1 0 ) ( 0 0 -1 ) cart. s( 4) = ( 1.0000000 -0.0000000 -0.0000000 ) ( 0.0000000 -1.0000000 0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) isym = 5 180 deg rotation - cart. axis [1,1,0] cryst. s( 5) = ( 0 1 0 ) ( 1 0 0 ) ( 0 0 -1 ) cart. s( 5) = ( 0.0000000 1.0000000 -0.0000000 ) ( 1.0000000 -0.0000000 -0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) isym = 6 180 deg rotation - cart. axis [1,-1,0] cryst. s( 6) = ( 0 -1 0 ) ( -1 0 0 ) ( 0 0 -1 ) cart. s( 6) = ( -0.0000000 -1.0000000 0.0000000 ) ( -1.0000000 0.0000000 0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) isym = 7 90 deg rotation - cart. axis [0,0,-1] cryst. s( 7) = ( 0 -1 0 ) ( 1 0 0 ) ( 0 0 1 ) cart. s( 7) = ( -0.0000000 1.0000000 0.0000000 ) ( -1.0000000 0.0000000 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) isym = 8 90 deg rotation - cart. axis [0,0,1] cryst. s( 8) = ( 0 1 0 ) ( -1 0 0 ) ( 0 0 1 ) cart. s( 8) = ( 0.0000000 -1.0000000 0.0000000 ) ( 1.0000000 -0.0000000 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) isym = 9 inversion cryst. s( 9) = ( -1 0 0 ) ( 0 -1 0 ) ( 0 0 -1 ) cart. s( 9) = ( -1.0000000 0.0000000 0.0000000 ) ( 0.0000000 -1.0000000 0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) isym = 10 inv. 180 deg rotation - cart. axis [0,0,1] cryst. s(10) = ( 1 0 0 ) ( 0 1 0 ) ( 0 0 -1 ) cart. s(10) = ( 1.0000000 0.0000000 -0.0000000 ) ( 0.0000000 1.0000000 -0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) isym = 11 inv. 180 deg rotation - cart. axis [0,1,0] cryst. s(11) = ( 1 0 0 ) ( 0 -1 0 ) ( 0 0 1 ) cart. s(11) = ( 1.0000000 -0.0000000 0.0000000 ) ( 0.0000000 -1.0000000 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) isym = 12 inv. 180 deg rotation - cart. axis [1,0,0] cryst. s(12) = ( -1 0 0 ) ( 0 1 0 ) ( 0 0 1 ) cart. s(12) = ( -1.0000000 0.0000000 0.0000000 ) ( 0.0000000 1.0000000 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) isym = 13 inv. 180 deg rotation - cart. axis [1,1,0] cryst. s(13) = ( 0 -1 0 ) ( -1 0 0 ) ( 0 0 1 ) cart. s(13) = ( -0.0000000 -1.0000000 0.0000000 ) ( -1.0000000 0.0000000 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) isym = 14 inv. 180 deg rotation - cart. axis [1,-1,0] cryst. s(14) = ( 0 1 0 ) ( 1 0 0 ) ( 0 0 1 ) cart. s(14) = ( 0.0000000 1.0000000 -0.0000000 ) ( 1.0000000 -0.0000000 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) isym = 15 inv. 90 deg rotation - cart. axis [0,0,-1] cryst. s(15) = ( 0 1 0 ) ( -1 0 0 ) ( 0 0 -1 ) cart. s(15) = ( 0.0000000 -1.0000000 -0.0000000 ) ( 1.0000000 -0.0000000 -0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) isym = 16 inv. 90 deg rotation - cart. axis [0,0,1] cryst. s(16) = ( 0 -1 0 ) ( 1 0 0 ) ( 0 0 -1 ) cart. s(16) = ( -0.0000000 1.0000000 -0.0000000 ) ( -1.0000000 0.0000000 0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) double point group D_4h(4/mmm) there are 14 classes and 4 irreducible representations the character table: E -E 2C4 -2C4 C2 2C2' 2C2'' i -i 2S4 -2S4 s_h -C2 -2C2' -2C2' -s_h G_6+ 2.00 -2.00 1.41 -1.41 0.00 0.00 0.00 2.00 -2.00 1.41 -1.41 0.00 G_7+ 2.00 -2.00 -1.41 1.41 0.00 0.00 0.00 2.00 -2.00 -1.41 1.41 0.00 G_6- 2.00 -2.00 1.41 -1.41 0.00 0.00 0.00 -2.00 2.00 -1.41 1.41 0.00 G_7- 2.00 -2.00 -1.41 1.41 0.00 0.00 0.00 -2.00 2.00 1.41 -1.41 0.00 2s_v 2s_d -2s_v -2s_d G_6+ 0.00 0.00 G_7+ 0.00 0.00 G_6- 0.00 0.00 G_7- 0.00 0.00 the symmetry operations in each class and the name of the first element: E 1 identity -E -1 identity E 2C4 7 8 90 deg rotation - cart. axis [0,0,-1] -2C4 -7 -8 90 deg rotation - cart. axis [0,0,-1] E C2 -C2 2 -2 180 deg rotation - cart. axis [0,0,1] 2C2'-2C2' 3 -3 4 -4 180 deg rotation - cart. axis [0,1,0] 2C2''-2C2' 5 -5 6 -6 180 deg rotation - cart. axis [1,1,0] i 9 inversion -i -9 inversion E 2S4 15 16 inv. 90 deg rotation - cart. axis [0,0,-1] -2S4 -15 -16 inv. 90 deg rotation - cart. axis [0,0,-1] E s_h -s_h 10 -10 inv. 180 deg rotation - cart. axis [0,0,1] 2s_v-2s_v 11 -11 12 -12 inv. 180 deg rotation - cart. axis [0,1,0] 2s_d-2s_d 13 -13 14 -14 inv. 180 deg rotation - cart. axis [1,1,0] Cartesian axes number of k points= 60 Fermi-Dirac smearing, width (Ry)= 0.0010 cart. coord. in units 2pi/alat k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0017637 k( 2) = ( 0.0000000 0.0000000 0.1167709), wk = 0.0035273 k( 3) = ( 0.0000000 0.0000000 0.2335417), wk = 0.0035273 k( 4) = ( 0.0000000 0.0000000 0.3503126), wk = 0.0035273 k( 5) = ( 0.0000000 0.1111111 -0.0000000), wk = 0.0070547 k( 6) = ( 0.0000000 0.1111111 0.1167709), wk = 0.0141093 k( 7) = ( 0.0000000 0.1111111 0.2335417), wk = 0.0141093 k( 8) = ( 0.0000000 0.1111111 0.3503126), wk = 0.0141093 k( 9) = ( 0.0000000 0.2222222 -0.0000000), wk = 0.0070547 k( 10) = ( 0.0000000 0.2222222 0.1167709), wk = 0.0141093 k( 11) = ( 0.0000000 0.2222222 0.2335417), wk = 0.0141093 k( 12) = ( 0.0000000 0.2222222 0.3503126), wk = 0.0141093 k( 13) = ( 0.0000000 0.3333333 -0.0000000), wk = 0.0070547 k( 14) = ( 0.0000000 0.3333333 0.1167709), wk = 0.0141093 k( 15) = ( 0.0000000 0.3333333 0.2335417), wk = 0.0141093 k( 16) = ( 0.0000000 0.3333333 0.3503126), wk = 0.0141093 k( 17) = ( 0.0000000 0.4444444 -0.0000000), wk = 0.0070547 k( 18) = ( 0.0000000 0.4444444 0.1167709), wk = 0.0141093 k( 19) = ( 0.0000000 0.4444444 0.2335417), wk = 0.0141093 k( 20) = ( 0.0000000 0.4444444 0.3503126), wk = 0.0141093 k( 21) = ( 0.1111111 0.1111111 -0.0000000), wk = 0.0070547 k( 22) = ( 0.1111111 0.1111111 0.1167709), wk = 0.0141093 k( 23) = ( 0.1111111 0.1111111 0.2335417), wk = 0.0141093 k( 24) = ( 0.1111111 0.1111111 0.3503126), wk = 0.0141093 k( 25) = ( 0.1111111 0.2222222 -0.0000000), wk = 0.0141093 k( 26) = ( 0.1111111 0.2222222 0.1167709), wk = 0.0282187 k( 27) = ( 0.1111111 0.2222222 0.2335417), wk = 0.0282187 k( 28) = ( 0.1111111 0.2222222 0.3503126), wk = 0.0282187 k( 29) = ( 0.1111111 0.3333333 -0.0000000), wk = 0.0141093 k( 30) = ( 0.1111111 0.3333333 0.1167709), wk = 0.0282187 k( 31) = ( 0.1111111 0.3333333 0.2335417), wk = 0.0282187 k( 32) = ( 0.1111111 0.3333333 0.3503126), wk = 0.0282187 k( 33) = ( 0.1111111 0.4444444 -0.0000000), wk = 0.0141093 k( 34) = ( 0.1111111 0.4444444 0.1167709), wk = 0.0282187 k( 35) = ( 0.1111111 0.4444444 0.2335417), wk = 0.0282187 k( 36) = ( 0.1111111 0.4444444 0.3503126), wk = 0.0282187 k( 37) = ( 0.2222222 0.2222222 -0.0000000), wk = 0.0070547 k( 38) = ( 0.2222222 0.2222222 0.1167709), wk = 0.0141093 k( 39) = ( 0.2222222 0.2222222 0.2335417), wk = 0.0141093 k( 40) = ( 0.2222222 0.2222222 0.3503126), wk = 0.0141093 k( 41) = ( 0.2222222 0.3333333 -0.0000000), wk = 0.0141093 k( 42) = ( 0.2222222 0.3333333 0.1167709), wk = 0.0282187 k( 43) = ( 0.2222222 0.3333333 0.2335417), wk = 0.0282187 k( 44) = ( 0.2222222 0.3333333 0.3503126), wk = 0.0282187 k( 45) = ( 0.2222222 0.4444444 -0.0000000), wk = 0.0141093 k( 46) = ( 0.2222222 0.4444444 0.1167709), wk = 0.0282187 k( 47) = ( 0.2222222 0.4444444 0.2335417), wk = 0.0282187 k( 48) = ( 0.2222222 0.4444444 0.3503126), wk = 0.0282187 k( 49) = ( 0.3333333 0.3333333 -0.0000000), wk = 0.0070547 k( 50) = ( 0.3333333 0.3333333 0.1167709), wk = 0.0141093 k( 51) = ( 0.3333333 0.3333333 0.2335417), wk = 0.0141093 k( 52) = ( 0.3333333 0.3333333 0.3503126), wk = 0.0141093 k( 53) = ( 0.3333333 0.4444444 -0.0000000), wk = 0.0141093 k( 54) = ( 0.3333333 0.4444444 0.1167709), wk = 0.0282187 k( 55) = ( 0.3333333 0.4444444 0.2335417), wk = 0.0282187 k( 56) = ( 0.3333333 0.4444444 0.3503126), wk = 0.0282187 k( 57) = ( 0.4444444 0.4444444 -0.0000000), wk = 0.0070547 k( 58) = ( 0.4444444 0.4444444 0.1167709), wk = 0.0141093 k( 59) = ( 0.4444444 0.4444444 0.2335417), wk = 0.0141093 k( 60) = ( 0.4444444 0.4444444 0.3503126), wk = 0.0141093 cryst. coord. k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0017637 k( 2) = ( 0.0000000 0.0000000 0.1428571), wk = 0.0035273 k( 3) = ( 0.0000000 0.0000000 0.2857143), wk = 0.0035273 k( 4) = ( 0.0000000 0.0000000 0.4285714), wk = 0.0035273 k( 5) = ( 0.0000000 0.1111111 -0.0000000), wk = 0.0070547 k( 6) = ( 0.0000000 0.1111111 0.1428571), wk = 0.0141093 k( 7) = ( 0.0000000 0.1111111 0.2857143), wk = 0.0141093 k( 8) = ( 0.0000000 0.1111111 0.4285714), wk = 0.0141093 k( 9) = ( 0.0000000 0.2222222 -0.0000000), wk = 0.0070547 k( 10) = ( 0.0000000 0.2222222 0.1428571), wk = 0.0141093 k( 11) = ( 0.0000000 0.2222222 0.2857143), wk = 0.0141093 k( 12) = ( 0.0000000 0.2222222 0.4285714), wk = 0.0141093 k( 13) = ( 0.0000000 0.3333333 -0.0000000), wk = 0.0070547 k( 14) = ( 0.0000000 0.3333333 0.1428571), wk = 0.0141093 k( 15) = ( 0.0000000 0.3333333 0.2857143), wk = 0.0141093 k( 16) = ( 0.0000000 0.3333333 0.4285714), wk = 0.0141093 k( 17) = ( 0.0000000 0.4444444 -0.0000000), wk = 0.0070547 k( 18) = ( 0.0000000 0.4444444 0.1428571), wk = 0.0141093 k( 19) = ( 0.0000000 0.4444444 0.2857143), wk = 0.0141093 k( 20) = ( 0.0000000 0.4444444 0.4285714), wk = 0.0141093 k( 21) = ( 0.1111111 0.1111111 -0.0000000), wk = 0.0070547 k( 22) = ( 0.1111111 0.1111111 0.1428571), wk = 0.0141093 k( 23) = ( 0.1111111 0.1111111 0.2857143), wk = 0.0141093 k( 24) = ( 0.1111111 0.1111111 0.4285714), wk = 0.0141093 k( 25) = ( 0.1111111 0.2222222 -0.0000000), wk = 0.0141093 k( 26) = ( 0.1111111 0.2222222 0.1428571), wk = 0.0282187 k( 27) = ( 0.1111111 0.2222222 0.2857143), wk = 0.0282187 k( 28) = ( 0.1111111 0.2222222 0.4285714), wk = 0.0282187 k( 29) = ( 0.1111111 0.3333333 -0.0000000), wk = 0.0141093 k( 30) = ( 0.1111111 0.3333333 0.1428571), wk = 0.0282187 k( 31) = ( 0.1111111 0.3333333 0.2857143), wk = 0.0282187 k( 32) = ( 0.1111111 0.3333333 0.4285714), wk = 0.0282187 k( 33) = ( 0.1111111 0.4444444 -0.0000000), wk = 0.0141093 k( 34) = ( 0.1111111 0.4444444 0.1428571), wk = 0.0282187 k( 35) = ( 0.1111111 0.4444444 0.2857143), wk = 0.0282187 k( 36) = ( 0.1111111 0.4444444 0.4285714), wk = 0.0282187 k( 37) = ( 0.2222222 0.2222222 -0.0000000), wk = 0.0070547 k( 38) = ( 0.2222222 0.2222222 0.1428571), wk = 0.0141093 k( 39) = ( 0.2222222 0.2222222 0.2857143), wk = 0.0141093 k( 40) = ( 0.2222222 0.2222222 0.4285714), wk = 0.0141093 k( 41) = ( 0.2222222 0.3333333 -0.0000000), wk = 0.0141093 k( 42) = ( 0.2222222 0.3333333 0.1428571), wk = 0.0282187 k( 43) = ( 0.2222222 0.3333333 0.2857143), wk = 0.0282187 k( 44) = ( 0.2222222 0.3333333 0.4285714), wk = 0.0282187 k( 45) = ( 0.2222222 0.4444444 -0.0000000), wk = 0.0141093 k( 46) = ( 0.2222222 0.4444444 0.1428571), wk = 0.0282187 k( 47) = ( 0.2222222 0.4444444 0.2857143), wk = 0.0282187 k( 48) = ( 0.2222222 0.4444444 0.4285714), wk = 0.0282187 k( 49) = ( 0.3333333 0.3333333 -0.0000000), wk = 0.0070547 k( 50) = ( 0.3333333 0.3333333 0.1428571), wk = 0.0141093 k( 51) = ( 0.3333333 0.3333333 0.2857143), wk = 0.0141093 k( 52) = ( 0.3333333 0.3333333 0.4285714), wk = 0.0141093 k( 53) = ( 0.3333333 0.4444444 -0.0000000), wk = 0.0141093 k( 54) = ( 0.3333333 0.4444444 0.1428571), wk = 0.0282187 k( 55) = ( 0.3333333 0.4444444 0.2857143), wk = 0.0282187 k( 56) = ( 0.3333333 0.4444444 0.4285714), wk = 0.0282187 k( 57) = ( 0.4444444 0.4444444 -0.0000000), wk = 0.0070547 k( 58) = ( 0.4444444 0.4444444 0.1428571), wk = 0.0141093 k( 59) = ( 0.4444444 0.4444444 0.2857143), wk = 0.0141093 k( 60) = ( 0.4444444 0.4444444 0.4285714), wk = 0.0141093 Dense grid: 49123 G-vectors FFT dimensions: ( 45, 45, 54) Smooth grid: 13915 G-vectors FFT dimensions: ( 27, 27, 36) Largest allocated arrays est. size (Mb) dimensions Kohn-Sham Wavefunctions 0.06 Mb ( 102, 38) NL pseudopotentials 0.05 Mb ( 51, 68) Each V/rho on FFT grid 0.06 Mb ( 4050) Each G-vector array 0.01 Mb ( 1366) G-vector shells 0.01 Mb ( 657) Largest temporary arrays est. size (Mb) dimensions Auxiliary wavefunctions 0.24 Mb ( 102, 152) Each subspace H/S matrix 0.02 Mb ( 38, 38) Each matrix 0.08 Mb ( 68, 2, 38) Arrays for rho mixing 0.49 Mb ( 4050, 8) Initial potential from superposition of free atoms starting charge 29.99954, renormalised to 30.00000 Starting wfc are 38 randomized atomic wfcs total cpu time spent up to now is 2.9 secs per-process dynamical memory: 32.9 Mb Self-consistent Calculation iteration # 1 ecut= 59.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.00E-02, avg # of iterations = 4.4 total cpu time spent up to now is 5.6 secs total energy = -358.76613232 Ry Harris-Foulkes estimate = -359.31977515 Ry estimated scf accuracy < 0.64415077 Ry iteration # 2 ecut= 59.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.15E-03, avg # of iterations = 3.4 total cpu time spent up to now is 8.7 secs total energy = -358.61763687 Ry Harris-Foulkes estimate = -359.77736910 Ry estimated scf accuracy < 3.21455697 Ry iteration # 3 ecut= 59.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.15E-03, avg # of iterations = 2.0 total cpu time spent up to now is 10.9 secs total energy = -359.16911575 Ry Harris-Foulkes estimate = -359.17554137 Ry estimated scf accuracy < 0.01644617 Ry iteration # 4 ecut= 59.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 5.48E-05, avg # of iterations = 3.6 total cpu time spent up to now is 14.3 secs total energy = -359.17749029 Ry Harris-Foulkes estimate = -359.17873230 Ry estimated scf accuracy < 0.00329836 Ry iteration # 5 ecut= 59.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.10E-05, avg # of iterations = 1.5 total cpu time spent up to now is 16.1 secs total energy = -359.17793472 Ry Harris-Foulkes estimate = -359.17795375 Ry estimated scf accuracy < 0.00005522 Ry iteration # 6 ecut= 59.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.84E-07, avg # of iterations = 3.4 total cpu time spent up to now is 19.1 secs total energy = -359.17797951 Ry Harris-Foulkes estimate = -359.17798459 Ry estimated scf accuracy < 0.00001531 Ry iteration # 7 ecut= 59.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 5.10E-08, avg # of iterations = 1.0 total cpu time spent up to now is 20.9 secs total energy = -359.17797724 Ry Harris-Foulkes estimate = -359.17798026 Ry estimated scf accuracy < 0.00000578 Ry iteration # 8 ecut= 59.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.93E-08, avg # of iterations = 3.0 total cpu time spent up to now is 23.4 secs total energy = -359.17797845 Ry Harris-Foulkes estimate = -359.17797851 Ry estimated scf accuracy < 0.00000015 Ry iteration # 9 ecut= 59.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 5.06E-10, avg # of iterations = 2.0 total cpu time spent up to now is 25.4 secs End of self-consistent calculation k = 0.0000 0.0000 0.0000 ( 1721 PWs) bands (ev): -66.6404 -66.6404 -35.4580 -35.4580 -31.0150 -31.0150 -30.9653 -30.9653 7.8680 7.8680 8.6539 8.6539 8.8939 8.8939 10.6195 10.6195 10.8002 10.8002 11.5698 11.5698 14.2311 14.2311 14.8787 14.8787 15.9419 15.9419 16.0419 16.0419 16.3828 16.3828 20.0802 20.0802 25.2475 25.2475 26.0977 26.0977 26.3293 26.3293 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.0000 0.1168 ( 1725 PWs) bands (ev): -66.6404 -66.6404 -35.4583 -35.4583 -31.0161 -31.0161 -30.9653 -30.9653 8.0707 8.0707 8.6846 8.6846 9.0249 9.0249 10.6735 10.6735 10.8320 10.8320 11.5950 11.5950 14.1440 14.1440 14.7731 14.7731 15.7496 15.7496 15.9289 15.9289 16.2809 16.2809 18.7359 18.7359 25.6275 25.6275 26.8855 26.8855 28.0694 28.0694 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.0000 0.2335 ( 1741 PWs) bands (ev): -66.6403 -66.6403 -35.4591 -35.4591 -31.0187 -31.0187 -30.9654 -30.9654 8.4855 8.4855 8.7553 8.7553 9.5050 9.5050 10.8566 10.8566 10.9099 10.9099 11.6551 11.6551 13.9427 13.9427 14.2663 14.2663 15.3306 15.3306 15.6101 15.6101 16.1425 16.1425 16.7596 16.7596 27.0283 27.0283 28.3789 28.3789 31.6182 31.6182 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.3503 ( 1741 PWs) bands (ev): -66.6402 -66.6402 -35.4596 -35.4596 -31.0207 -31.0207 -30.9654 -30.9654 8.7295 8.7295 8.8139 8.8139 10.1792 10.1792 10.9805 10.9805 11.4486 11.4486 11.7074 11.7074 12.8886 12.8886 13.7741 13.7741 15.0080 15.0080 15.3403 15.3403 15.8910 15.8910 16.0651 16.0651 28.8385 28.8385 30.4128 30.4128 31.8468 31.8469 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.1111-0.0000 ( 1726 PWs) bands (ev): -66.6399 -66.6399 -35.4600 -35.4600 -31.0163 -31.0163 -30.9699 -30.9699 8.1106 8.1106 8.7460 8.7460 8.9487 8.9487 10.6296 10.6296 10.7954 10.7954 11.5201 11.5201 14.2903 14.2903 14.8754 14.8754 15.6346 15.6346 15.9262 15.9262 16.2177 16.2177 20.7625 20.7625 23.9682 23.9682 26.1738 26.1738 26.7467 26.7467 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.1111 0.1168 ( 1737 PWs) bands (ev): -66.6398 -66.6398 -35.4603 -35.4603 -31.0174 -31.0174 -30.9699 -30.9699 8.2897 8.2897 8.7755 8.7755 9.0798 9.0798 10.6811 10.6811 10.8165 10.8165 11.5393 11.5393 14.2199 14.2199 14.7725 14.7725 15.4454 15.4454 15.8002 15.8002 16.1929 16.1929 19.3785 19.3785 24.4498 24.4498 26.7695 26.7695 28.4850 28.4850 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.1111 0.2335 ( 1736 PWs) bands (ev): -66.6397 -66.6397 -35.4610 -35.4610 -31.0198 -31.0198 -30.9699 -30.9699 8.6184 8.6184 8.8534 8.8534 9.5508 9.5508 10.8033 10.8033 10.9395 10.9395 11.5781 11.5781 14.0468 14.0468 14.2560 14.2560 15.1749 15.1749 15.5549 15.5549 16.1130 16.1130 17.3038 17.3038 25.7042 25.7042 28.1394 28.1394 31.4676 31.4677 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.1111 0.3503 ( 1744 PWs) bands (ev): -66.6397 -66.6397 -35.4616 -35.4616 -31.0218 -31.0218 -30.9698 -30.9698 8.7756 8.7756 8.9407 8.9407 10.1326 10.1326 10.8507 10.8507 11.4378 11.4378 11.7009 11.7009 13.0468 13.0468 13.9439 13.9439 15.0978 15.0978 15.4148 15.4148 16.0085 16.0085 16.1132 16.1132 27.1774 27.1774 29.7426 29.7426 30.1313 30.1313 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.2222-0.0000 ( 1744 PWs) bands (ev): -66.6384 -66.6384 -35.4651 -35.4651 -31.0221 -31.0221 -30.9789 -30.9789 8.5918 8.5918 9.0743 9.0743 9.1824 9.1824 10.6531 10.6531 10.8363 10.8363 11.4230 11.4230 14.3200 14.3200 14.8788 14.8788 15.0533 15.0533 15.6692 15.6692 15.9694 15.9694 21.2933 21.2933 22.5777 22.5777 26.6292 26.6292 27.6548 27.6548 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.2222 0.1168 ( 1735 PWs) bands (ev): -66.6384 -66.6384 -35.4654 -35.4654 -31.0230 -31.0230 -30.9789 -30.9789 8.6408 8.6408 9.0652 9.0652 9.4003 9.4003 10.6968 10.6968 10.8444 10.8444 11.4275 11.4275 14.2811 14.2811 14.7515 14.7515 15.0034 15.0034 15.5870 15.5870 16.0460 16.0460 20.6970 20.6970 21.8985 21.8985 27.7835 27.7835 28.9206 28.9206 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.2222 0.2335 ( 1743 PWs) bands (ev): -66.6383 -66.6383 -35.4660 -35.4660 -31.0250 -31.0250 -30.9789 -30.9789 8.7219 8.7219 9.0977 9.0977 9.8989 9.8989 10.7024 10.7024 11.0510 11.0510 11.4377 11.4377 14.0897 14.0897 14.4711 14.4711 15.0143 15.0143 15.5469 15.5469 16.0758 16.0758 18.3268 18.3268 22.9466 22.9466 28.6405 28.6405 29.0873 29.0873 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.2222 0.3503 ( 1744 PWs) bands (ev): -66.6382 -66.6382 -35.4664 -35.4664 -31.0266 -31.0266 -30.9789 -30.9789 8.7707 8.7707 9.1337 9.1337 10.2883 10.2883 10.6722 10.6722 11.2562 11.2562 11.7651 11.7651 13.6026 13.6026 14.3401 14.3401 15.2717 15.2717 15.6238 15.6238 16.0034 16.0034 16.5490 16.5490 24.2333 24.2333 27.0320 27.0320 30.4639 30.4639 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.3333-0.0000 ( 1748 PWs) bands (ev): -66.6368 -66.6368 -35.4710 -35.4710 -31.0332 -31.0332 -30.9845 -30.9845 8.8179 8.8179 9.1699 9.1699 10.0770 10.0770 10.7887 10.7887 11.0637 11.0637 11.3957 11.3957 14.1903 14.1903 14.3856 14.3856 15.0579 15.0579 15.3502 15.3502 15.7809 15.7809 19.1373 19.1373 24.5120 24.5120 26.8309 26.8309 29.4784 29.4784 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.3333 0.1168 ( 1751 PWs) bands (ev): -66.6368 -66.6368 -35.4712 -35.4712 -31.0338 -31.0338 -30.9845 -30.9845 8.8008 8.8008 9.1447 9.1447 10.1714 10.1714 10.7459 10.7459 11.1921 11.1921 11.4200 11.4200 14.1417 14.1417 14.3987 14.3987 15.1356 15.1356 15.4057 15.4057 15.8789 15.8789 19.3770 19.3770 22.3603 22.3603 28.5356 28.5356 29.0495 29.0495 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.3333 0.2335 ( 1742 PWs) bands (ev): -66.6367 -66.6367 -35.4717 -35.4717 -31.0352 -31.0352 -30.9847 -30.9847 8.7674 8.7674 9.0694 9.0694 10.3609 10.3609 10.6805 10.6805 11.2689 11.2689 11.7467 11.7467 14.1299 14.1299 14.5886 14.5886 15.2141 15.2141 15.5859 15.5859 16.0134 16.0134 19.0398 19.0398 20.8039 20.8039 26.2152 26.2152 30.2209 30.2209 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.3333 0.3503 ( 1738 PWs) bands (ev): -66.6366 -66.6366 -35.4720 -35.4720 -31.0364 -31.0364 -30.9848 -30.9848 8.7472 8.7472 8.9999 8.9999 10.3891 10.3891 10.7092 10.7092 11.3140 11.3140 12.1219 12.1219 14.2496 14.2496 14.9792 14.9792 15.4312 15.4312 15.8333 15.8333 16.0072 16.0072 17.0786 17.0786 21.5785 21.5785 24.4703 24.4703 31.0699 31.0699 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.4444-0.0000 ( 1766 PWs) bands (ev): -66.6357 -66.6357 -35.4749 -35.4749 -31.0425 -31.0425 -30.9860 -30.9860 8.9091 8.9091 9.1932 9.1932 10.4454 10.4454 10.8172 10.8172 11.4223 11.4223 12.2312 12.2312 14.0352 14.0352 14.1156 14.1156 14.4312 14.4312 15.1445 15.1445 15.6664 15.6664 17.9368 17.9368 26.6556 26.6556 27.3892 27.3892 29.0052 29.0053 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.4444 0.1168 ( 1763 PWs) bands (ev): -66.6357 -66.6357 -35.4751 -35.4751 -31.0430 -31.0430 -30.9861 -30.9861 8.8711 8.8711 9.1407 9.1407 10.4218 10.4218 10.7484 10.7484 11.3419 11.3419 12.5749 12.5749 13.8431 13.8431 14.2116 14.2116 14.8753 14.8753 15.2908 15.2908 15.7647 15.7647 17.9230 17.9230 23.9572 23.9572 26.4445 26.4445 30.2068 30.2068 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.4444 0.2335 ( 1740 PWs) bands (ev): -66.6356 -66.6356 -35.4754 -35.4754 -31.0440 -31.0440 -30.9864 -30.9864 8.7857 8.7857 8.9919 8.9919 10.3722 10.3722 10.6876 10.6876 11.2870 11.2870 12.9823 12.9823 14.1514 14.1514 14.4739 14.4739 15.4783 15.4783 15.6564 15.6564 15.9694 15.9694 17.7828 17.7828 21.4399 21.4399 24.0910 24.0910 31.3741 31.3742 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 1.0000 1.0000 1.0000 1.0000 0.0006 0.0006 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.4444 0.3503 ( 1746 PWs) bands (ev): -66.6355 -66.6355 -35.4757 -35.4757 -31.0448 -31.0448 -30.9866 -30.9866 8.7177 8.7177 8.8649 8.8649 10.2906 10.2906 10.6556 10.6556 11.3929 11.3929 13.0154 13.0154 14.5138 14.5138 15.4324 15.4324 15.8088 15.8088 16.0109 16.0109 16.1498 16.1498 17.1118 17.1118 20.0566 20.0566 22.6188 22.6188 31.1080 31.1081 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 = 0.1111 0.1111-0.0000 ( 1736 PWs) bands (ev): -66.6393 -66.6393 -35.4620 -35.4620 -31.0171 -31.0171 -30.9749 -30.9749 8.3601 8.3601 8.8232 8.8232 8.9921 8.9921 10.6307 10.6307 10.7817 10.7817 11.4654 11.4654 14.3740 14.3740 14.8640 14.8640 15.3686 15.3686 15.8599 15.8599 16.1353 16.1353 21.2952 21.2952 24.0410 24.0410 24.8852 24.8852 27.0534 27.0534 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 = 0.1111 0.1111 0.1168 ( 1738 PWs) bands (ev): -66.6393 -66.6393 -35.4623 -35.4623 -31.0182 -31.0182 -30.9749 -30.9749 8.5234 8.5234 8.8432 8.8432 9.1273 9.1273 10.6800 10.6800 10.7949 10.7949 11.4722 11.4722 14.3168 14.3168 14.7539 14.7539 15.2657 15.2657 15.8120 15.8120 16.0265 16.0265 19.8673 19.8673 24.4624 24.4624 25.4677 25.4677 28.7765 28.7765 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 = 0.1111 0.1111 0.2335 ( 1744 PWs) bands (ev): -66.6392 -66.6392 -35.4630 -35.4630 -31.0206 -31.0206 -30.9748 -30.9748 8.8025 8.8025 8.8913 8.8913 9.6025 9.6025 10.7670 10.7670 10.9404 10.9404 11.4811 11.4811 14.1623 14.1623 14.2857 14.2857 15.1976 15.1976 15.5055 15.5055 15.9561 15.9561 17.7687 17.7687 25.5447 25.5447 26.7467 26.7467 31.2626 31.2626 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0017 0.0017 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1111 0.1111 0.3503 ( 1749 PWs) bands (ev): -66.6391 -66.6391 -35.4635 -35.4635 -31.0224 -31.0224 -30.9747 -30.9747 8.9217 8.9217 8.9619 8.9619 10.1184 10.1184 10.7798 10.7798 11.3485 11.3485 11.6837 11.6837 13.2291 13.2291 14.1100 14.1100 15.0772 15.0772 15.5068 15.5068 15.9135 15.9135 16.4442 16.4442 26.8175 26.8175 28.2726 28.2726 29.6613 29.6613 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 = 0.1111 0.2222-0.0000 ( 1754 PWs) bands (ev): -66.6379 -66.6379 -35.4671 -35.4671 -31.0217 -31.0217 -30.9850 -30.9850 8.7929 8.7929 9.0861 9.0861 9.2704 9.2704 10.6368 10.6368 10.8061 10.8061 11.3558 11.3558 14.4540 14.4540 14.8239 14.8239 15.0442 15.0442 15.5845 15.5845 15.9848 15.9848 21.6348 21.6348 22.9160 22.9160 25.4119 25.4119 27.3480 27.3480 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 = 0.1111 0.2222 0.1168 ( 1739 PWs) bands (ev): -66.6378 -66.6378 -35.4673 -35.4673 -31.0226 -31.0226 -30.9849 -30.9849 8.8297 8.8297 9.0937 9.0937 9.4730 9.4730 10.6840 10.6840 10.8084 10.8084 11.3359 11.3359 14.4159 14.4159 14.7641 14.7641 15.0443 15.0443 15.5817 15.5817 15.9114 15.9114 20.9834 20.9834 22.2418 22.2418 26.0149 26.0149 29.1317 29.1317 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 = 0.1111 0.2222 0.2335 ( 1743 PWs) bands (ev): -66.6377 -66.6377 -35.4679 -35.4679 -31.0247 -31.0247 -30.9848 -30.9848 8.8893 8.8893 9.1190 9.1190 9.9586 9.9586 10.7021 10.7021 10.9998 10.9998 11.3155 11.3155 14.2325 14.2325 14.5892 14.5892 15.0818 15.0818 15.5616 15.5616 15.8521 15.8521 18.6998 18.6998 23.1806 23.1806 26.9924 26.9924 28.9250 28.9250 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 = 0.1111 0.2222 0.3503 ( 1749 PWs) bands (ev): -66.6377 -66.6377 -35.4684 -35.4684 -31.0263 -31.0263 -30.9848 -30.9848 8.9225 8.9225 9.1444 9.1444 10.3001 10.3001 10.6859 10.6859 11.1361 11.1361 11.7240 11.7240 13.7236 13.7236 14.4974 14.4974 15.0827 15.0827 15.6208 15.6208 16.0521 16.0521 17.0104 17.0104 24.3481 24.3481 27.1243 27.1243 28.2924 28.2924 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 = 0.1111 0.3333-0.0000 ( 1762 PWs) bands (ev): -66.6362 -66.6362 -35.4729 -35.4729 -31.0323 -31.0323 -30.9909 -30.9909 8.9450 8.9450 9.1494 9.1494 10.0877 10.0877 10.6809 10.6809 11.0561 11.0561 11.4302 11.4302 14.3401 14.3401 14.5487 14.5487 14.9807 14.9807 15.4460 15.4460 15.8225 15.8225 19.3889 19.3889 24.6678 24.6678 26.3186 26.3186 28.1604 28.1604 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 = 0.1111 0.3333 0.1168 ( 1754 PWs) bands (ev): -66.6362 -66.6362 -35.4731 -35.4731 -31.0329 -31.0329 -30.9910 -30.9910 8.9306 8.9306 9.1439 9.1439 10.1750 10.1750 10.6971 10.6971 11.0771 11.0771 11.4749 11.4749 14.3106 14.3106 14.5903 14.5903 15.0371 15.0371 15.4907 15.4907 15.8723 15.8723 19.6803 19.6803 22.4813 22.4813 27.3763 27.3763 28.6815 28.6815 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 = 0.1111 0.3333 0.2335 ( 1749 PWs) bands (ev): -66.6361 -66.6361 -35.4736 -35.4736 -31.0343 -31.0343 -30.9912 -30.9912 8.9058 8.9058 9.0937 9.0937 10.3455 10.3455 10.6883 10.6883 11.1632 11.1632 11.7264 11.7264 14.2528 14.2528 14.7203 14.7203 15.1090 15.1090 15.7425 15.7425 15.9320 15.9320 19.5215 19.5215 20.8647 20.8647 26.3037 26.3037 28.1259 28.1259 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 = 0.1111 0.3333 0.3503 ( 1744 PWs) bands (ev): -66.6360 -66.6360 -35.4740 -35.4740 -31.0355 -31.0355 -30.9913 -30.9913 8.8909 8.8909 9.0348 9.0348 10.3815 10.3815 10.6980 10.6980 11.2733 11.2733 12.0988 12.0988 14.2834 14.2834 14.8610 14.8610 15.1373 15.1373 15.7856 15.7856 16.4132 16.4132 17.6669 17.6669 21.6871 21.6871 24.5917 24.5917 28.9337 28.9337 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.7483 0.7483 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1111 0.4444-0.0000 ( 1764 PWs) bands (ev): -66.6352 -66.6352 -35.4767 -35.4767 -31.0416 -31.0416 -30.9923 -30.9923 9.0107 9.0107 9.1503 9.1503 10.3985 10.3985 10.6640 10.6640 11.1656 11.1656 12.5897 12.5897 14.1564 14.1564 14.3610 14.3610 14.4567 14.4567 15.3986 15.3986 15.7219 15.7219 17.9925 17.9925 26.6079 26.6079 27.2548 27.2548 28.8469 28.8469 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 = 0.1111 0.4444 0.1168 ( 1758 PWs) bands (ev): -66.6351 -66.6351 -35.4769 -35.4769 -31.0420 -31.0420 -30.9925 -30.9925 8.9690 8.9690 9.1299 9.1299 10.3720 10.3720 10.6658 10.6658 11.1548 11.1548 12.7647 12.7647 14.0408 14.0408 14.4025 14.4025 14.6217 14.6217 15.6487 15.6487 15.9105 15.9105 18.0427 18.0427 23.9923 23.9923 26.4878 26.4878 28.9678 28.9678 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 = 0.1111 0.4444 0.2335 ( 1754 PWs) bands (ev): -66.6351 -66.6351 -35.4773 -35.4773 -31.0430 -31.0430 -30.9928 -30.9928 8.8891 8.8891 9.0348 9.0348 10.3433 10.3433 10.6516 10.6516 11.2099 11.2099 13.0084 13.0084 14.1815 14.1815 14.6098 14.6098 14.8825 14.8825 15.9631 15.9631 16.4373 16.4373 18.1463 18.1463 21.4869 21.4869 24.1630 24.1630 29.3616 29.3616 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 = 0.1111 0.4444 0.3503 ( 1746 PWs) bands (ev): -66.6350 -66.6350 -35.4776 -35.4776 -31.0439 -31.0439 -30.9931 -30.9931 8.8339 8.8339 8.9349 8.9349 10.2988 10.2988 10.6114 10.6114 11.3815 11.3815 13.0308 13.0308 14.6142 14.6142 14.8774 14.8774 15.1077 15.1077 16.1241 16.1241 17.0336 17.0336 17.9488 17.9488 20.0466 20.0466 22.6718 22.6718 29.7904 29.7904 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 = 0.2222 0.2222-0.0000 ( 1752 PWs) bands (ev): -66.6364 -66.6364 -35.4720 -35.4720 -31.0223 -31.0223 -30.9986 -30.9986 9.0108 9.0108 9.1207 9.1207 9.7580 9.7580 10.5809 10.5809 10.8195 10.8195 11.2604 11.2604 14.6943 14.6943 14.8113 14.8113 15.0798 15.0798 15.3775 15.3775 15.9950 15.9950 22.2596 22.2596 22.9085 22.9085 24.0670 24.0670 27.3618 27.3618 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 = 0.2222 0.2222 0.1168 ( 1746 PWs) bands (ev): -66.6364 -66.6364 -35.4723 -35.4723 -31.0232 -31.0232 -30.9985 -30.9985 9.0348 9.0348 9.1561 9.1561 9.9091 9.9091 10.6525 10.6525 10.8016 10.8016 11.1958 11.1958 14.6757 14.6757 14.8286 14.8286 15.1350 15.1350 15.4816 15.4816 15.7883 15.7883 21.6294 21.6294 22.9362 22.9362 23.5778 23.5778 29.4011 29.4011 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 = 0.2222 0.2222 0.2335 ( 1749 PWs) bands (ev): -66.6363 -66.6363 -35.4728 -35.4728 -31.0253 -31.0253 -30.9983 -30.9983 9.0844 9.0844 9.1712 9.1712 10.2868 10.2868 10.7494 10.7494 10.9128 10.9128 11.1478 11.1478 14.4661 14.4661 14.8036 14.8036 15.2317 15.2317 15.4190 15.4190 15.8707 15.8707 19.4873 19.4873 23.6097 23.6097 24.3926 24.3926 28.8668 28.8668 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 = 0.2222 0.2222 0.3503 ( 1749 PWs) bands (ev): -66.6362 -66.6362 -35.4733 -35.4733 -31.0269 -31.0269 -30.9981 -30.9981 9.1011 9.1011 9.1718 9.1718 10.4999 10.4999 10.7634 10.7634 10.8951 10.8951 11.7050 11.7050 13.9627 13.9627 14.7931 14.7931 14.9764 14.9764 15.4588 15.4588 16.5827 16.5827 17.7746 17.7746 24.2679 24.2679 25.7830 25.7830 27.2657 27.2657 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0011 0.0011 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2222 0.3333-0.0000 ( 1760 PWs) bands (ev): -66.6348 -66.6348 -35.4777 -35.4777 -31.0298 -31.0298 -31.0072 -31.0072 9.0202 9.0202 9.1067 9.1067 10.3088 10.3088 10.5252 10.5252 10.8614 10.8614 11.7883 11.7883 14.7103 14.7103 14.8584 14.8584 15.0472 15.0472 15.5625 15.5625 15.9116 15.9116 20.0040 20.0040 23.8823 23.8823 25.4753 25.4753 27.6509 27.6509 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 = 0.2222 0.3333 0.1168 ( 1756 PWs) bands (ev): -66.6348 -66.6348 -35.4779 -35.4779 -31.0305 -31.0305 -31.0073 -31.0073 9.0183 9.0183 9.1489 9.1489 10.3564 10.3564 10.6276 10.6276 10.8420 10.8420 11.7481 11.7481 14.6054 14.6054 14.9044 14.9044 15.1330 15.1330 15.6648 15.6648 15.8827 15.8827 20.3816 20.3816 22.7506 22.7506 24.8049 24.8049 28.8096 28.8096 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 = 0.2222 0.3333 0.2335 ( 1759 PWs) bands (ev): -66.6347 -66.6347 -35.4784 -35.4784 -31.0320 -31.0320 -31.0074 -31.0074 9.0342 9.0342 9.1681 9.1681 10.4655 10.4655 10.7228 10.7228 10.9970 10.9970 11.7846 11.7846 14.3766 14.3766 14.8476 14.8476 15.1463 15.1463 15.7514 15.7514 16.3591 16.3591 20.4474 20.4474 21.2773 21.2773 25.1455 25.1455 26.7133 26.7133 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 = 0.2222 0.3333 0.3503 ( 1746 PWs) bands (ev): -66.6346 -66.6346 -35.4789 -35.4789 -31.0333 -31.0333 -31.0075 -31.0075 9.0528 9.0528 9.1392 9.1392 10.5468 10.5468 10.6503 10.6503 11.2554 11.2554 12.0815 12.0815 14.0959 14.0959 14.6694 14.6694 15.1975 15.1975 15.7387 15.7387 17.2634 17.2634 18.6655 18.6655 22.0962 22.0962 24.9451 24.9451 26.1751 26.1751 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 = 0.2222 0.4444-0.0000 ( 1758 PWs) bands (ev): -66.6337 -66.6337 -35.4814 -35.4814 -31.0392 -31.0392 -31.0081 -31.0081 8.9986 8.9986 9.0626 9.0626 10.4014 10.4014 10.5328 10.5328 10.8379 10.8379 13.1637 13.1637 14.3676 14.3676 14.8684 14.8684 14.9810 14.9810 15.7594 15.7594 15.9439 15.9439 18.1542 18.1542 25.2738 25.2738 27.0251 27.0251 28.0783 28.0784 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 = 0.2222 0.4444 0.1168 ( 1763 PWs) bands (ev): -66.6337 -66.6337 -35.4816 -35.4816 -31.0397 -31.0397 -31.0084 -31.0084 8.9590 8.9590 9.1226 9.1226 10.3715 10.3715 10.6298 10.6298 10.8689 10.8689 13.1240 13.1240 14.3480 14.3480 14.5957 14.5957 14.9766 14.9766 15.8844 15.8844 16.4444 16.4444 18.3952 18.3952 23.9558 23.9558 26.2271 26.2271 26.8318 26.8318 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 = 0.2222 0.4444 0.2335 ( 1759 PWs) bands (ev): -66.6336 -66.6336 -35.4821 -35.4821 -31.0408 -31.0408 -31.0090 -31.0090 8.9384 8.9384 9.1474 9.1474 10.3778 10.3778 10.6972 10.6972 11.0705 11.0705 13.0799 13.0799 14.2150 14.2150 14.3691 14.3691 15.1110 15.1110 16.0920 16.0920 17.2722 17.2722 19.0116 19.0116 21.7028 21.7028 24.3986 24.3986 26.6851 26.6851 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 = 0.2222 0.4444 0.3503 ( 1749 PWs) bands (ev): -66.6335 -66.6335 -35.4825 -35.4825 -31.0417 -31.0417 -31.0094 -31.0094 8.9504 8.9504 9.1079 9.1079 10.4259 10.4259 10.6181 10.6181 11.3856 11.3856 13.0641 13.0641 14.1179 14.1179 14.3613 14.3613 15.2275 15.2275 16.1635 16.1635 18.1925 18.1925 19.4495 19.4495 20.1640 20.1640 22.9023 22.9023 27.1865 27.1865 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 = 0.3333 0.3333-0.0000 ( 1756 PWs) bands (ev): -66.6332 -66.6332 -35.4831 -35.4831 -31.0276 -31.0276 -31.0249 -31.0249 8.9005 8.9005 8.9940 8.9940 10.2993 10.2993 10.4018 10.4018 11.1358 11.1358 12.5301 12.5301 14.9929 14.9929 15.1365 15.1365 15.5375 15.5375 15.6557 15.6557 15.9646 15.9646 20.0526 20.0526 22.2603 22.2603 26.2852 26.2852 27.7712 27.7712 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 = 0.3333 0.3333 0.1168 ( 1764 PWs) bands (ev): -66.6332 -66.6332 -35.4834 -35.4834 -31.0285 -31.0285 -31.0249 -31.0249 8.9183 8.9183 9.0534 9.0534 10.3174 10.3174 10.5437 10.5437 11.1412 11.1412 12.4168 12.4168 14.5654 14.5654 15.2350 15.2350 15.4635 15.4635 15.9008 15.9008 16.1522 16.1522 20.6266 20.6266 22.0706 22.0706 24.3965 24.3965 27.7780 27.7780 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 = 0.3333 0.3333 0.2335 ( 1756 PWs) bands (ev): -66.6331 -66.6331 -35.4840 -35.4840 -31.0305 -31.0305 -31.0247 -31.0247 8.9769 8.9769 9.1304 9.1304 10.3732 10.3732 10.9321 10.9321 11.1539 11.1539 12.2532 12.2532 14.1972 14.1972 14.7127 14.7127 15.5862 15.5862 15.8940 15.8940 17.1147 17.1147 21.0306 21.0306 22.0439 22.0439 23.0425 23.0425 26.7609 26.7609 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 = 0.3333 0.3333 0.3503 ( 1751 PWs) bands (ev): -66.6330 -66.6330 -35.4845 -35.4845 -31.0321 -31.0321 -31.0246 -31.0246 9.0453 9.0453 9.1383 9.1383 10.4234 10.4234 11.1204 11.1204 11.3341 11.3341 12.3341 12.3341 13.8098 13.8098 14.3626 14.3626 15.6583 15.6583 15.8965 15.8965 18.1041 18.1041 19.7270 19.7270 22.5622 22.5622 23.7662 23.7662 25.6748 25.6748 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 = 0.3333 0.4444-0.0000 ( 1761 PWs) bands (ev): -66.6321 -66.6321 -35.4868 -35.4868 -31.0377 -31.0377 -31.0249 -31.0249 8.7800 8.7800 8.9138 8.9138 10.1506 10.1506 10.3318 10.3318 11.3936 11.3936 13.4984 13.4984 15.1512 15.1512 15.4190 15.4190 15.5823 15.5823 15.9331 15.9331 16.3310 16.3310 18.3349 18.3349 22.9047 22.9047 25.8965 25.8965 27.3681 27.3681 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 = 0.3333 0.4444 0.1168 ( 1760 PWs) bands (ev): -66.6321 -66.6321 -35.4870 -35.4870 -31.0379 -31.0379 -31.0255 -31.0255 8.8026 8.8026 8.9793 8.9793 10.1739 10.1739 10.4934 10.4934 11.3892 11.3892 13.4205 13.4205 14.5912 14.5912 15.0092 15.0092 15.5664 15.5664 16.1419 16.1419 17.0511 17.0511 18.8673 18.8673 22.6938 22.6938 25.4795 25.4795 26.0408 26.0408 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 = 0.3333 0.4444 0.2335 ( 1754 PWs) bands (ev): -66.6320 -66.6320 -35.4877 -35.4877 -31.0387 -31.0387 -31.0267 -31.0267 8.8782 8.8782 9.0806 9.0806 10.2515 10.2515 10.9216 10.9216 11.3679 11.3679 13.2227 13.2227 14.0476 14.0476 14.3342 14.3342 15.6519 15.6519 16.2792 16.2792 18.1395 18.1395 19.9354 19.9354 21.9537 21.9537 24.2541 24.2541 25.2222 25.2222 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 = 0.3333 0.4444 0.3503 ( 1757 PWs) bands (ev): -66.6319 -66.6319 -35.4882 -35.4882 -31.0395 -31.0395 -31.0275 -31.0275 8.9668 8.9668 9.1154 9.1154 10.3283 10.3283 11.2669 11.2669 11.4486 11.4486 13.1122 13.1122 13.6384 13.6384 13.9828 13.9828 15.7160 15.7160 16.3124 16.3124 18.9319 18.9319 20.6974 20.6974 21.2891 21.2891 23.4401 23.4401 24.7309 24.7309 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 = 0.4444 0.4444-0.0000 ( 1758 PWs) bands (ev): -66.6311 -66.6311 -35.4903 -35.4903 -31.0418 -31.0418 -31.0307 -31.0307 8.6053 8.6053 8.8144 8.8144 9.9689 9.9689 10.1999 10.1999 11.8890 11.8890 13.7901 13.7901 15.6652 15.6652 15.8421 15.8421 15.9652 15.9652 16.3909 16.3909 16.7748 16.7748 18.0734 18.0734 21.3551 21.3551 24.4414 24.4414 27.4096 27.4096 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 = 0.4444 0.4444 0.1168 ( 1761 PWs) bands (ev): -66.6310 -66.6310 -35.4906 -35.4906 -31.0418 -31.0418 -31.0317 -31.0317 8.6603 8.6603 8.8778 8.8778 10.0176 10.0176 10.3756 10.3756 11.8965 11.8965 13.7179 13.7179 14.9035 14.9035 15.1457 15.1457 15.8287 15.8287 16.5657 16.5657 17.8286 17.8286 18.9374 18.9374 21.1620 21.1620 24.4756 24.4756 26.2981 26.2981 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 = 0.4444 0.4444 0.2335 ( 1761 PWs) bands (ev): -66.6309 -66.6309 -35.4913 -35.4913 -31.0417 -31.0417 -31.0339 -31.0339 8.7885 8.7885 9.0086 9.0086 10.1441 10.1441 10.8650 10.8650 11.9121 11.9121 13.4842 13.4842 14.0272 14.0272 14.2519 14.2519 15.8551 15.8551 16.6156 16.6156 19.0821 19.0821 20.4788 20.4788 21.0469 21.0469 24.5632 24.5632 24.8252 24.8252 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 = 0.4444 0.4444 0.3503 ( 1733 PWs) bands (ev): -66.6308 -66.6308 -35.4918 -35.4918 -31.0417 -31.0417 -31.0356 -31.0356 8.8987 8.8987 9.1028 9.1028 10.2635 10.2635 11.4322 11.4322 11.9200 11.9200 13.2361 13.2361 13.4617 13.4617 13.7284 13.7284 15.8808 15.8808 16.6306 16.6306 19.2397 19.2397 21.6741 21.6741 22.5377 22.5377 23.3859 23.3859 24.7519 24.7519 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 the Fermi energy is 17.6817 ev ! total energy = -359.17797847 Ry Harris-Foulkes estimate = -359.17797848 Ry estimated scf accuracy < 4.2E-09 Ry The total energy is the sum of the following terms: one-electron contribution = -94.61262378 Ry hartree contribution = 71.90381182 Ry xc contribution = -62.98374681 Ry ewald contribution = -273.48538712 Ry smearing contrib. (-TS) = -0.00003258 Ry convergence has been achieved in 9 iterations Writing output data file HgPd.save init_run : 0.73s CPU 0.82s WALL ( 1 calls) electrons : 21.83s CPU 22.56s WALL ( 1 calls) Called by init_run: wfcinit : 0.54s CPU 0.58s WALL ( 1 calls) potinit : 0.02s CPU 0.02s WALL ( 1 calls) Called by electrons: c_bands : 18.08s CPU 18.70s WALL ( 9 calls) sum_band : 3.27s CPU 3.35s WALL ( 9 calls) v_of_rho : 0.03s CPU 0.03s WALL ( 10 calls) v_h : 0.00s CPU 0.00s WALL ( 10 calls) v_xc : 0.03s CPU 0.03s WALL ( 10 calls) newd : 0.45s CPU 0.48s WALL ( 10 calls) mix_rho : 0.02s CPU 0.02s WALL ( 9 calls) Called by c_bands: init_us_2 : 0.06s CPU 0.04s WALL ( 1140 calls) cegterg : 17.44s CPU 17.96s WALL ( 540 calls) Called by sum_band: sum_band:bec : 1.06s CPU 1.08s WALL ( 540 calls) addusdens : 0.32s CPU 0.32s WALL ( 9 calls) Called by *egterg: h_psi : 9.21s CPU 9.55s WALL ( 2064 calls) s_psi : 0.52s CPU 0.51s WALL ( 2064 calls) g_psi : 0.02s CPU 0.02s WALL ( 1464 calls) cdiaghg : 6.82s CPU 6.98s WALL ( 2004 calls) cegterg:over : 0.49s CPU 0.50s WALL ( 1464 calls) cegterg:upda : 0.31s CPU 0.33s WALL ( 1464 calls) cegterg:last : 0.12s CPU 0.16s WALL ( 540 calls) cdiaghg:chol : 0.32s CPU 0.36s WALL ( 2004 calls) cdiaghg:inve : 0.16s CPU 0.16s WALL ( 2004 calls) cdiaghg:para : 0.42s CPU 0.42s WALL ( 4008 calls) Called by h_psi: h_psi:vloc : 8.04s CPU 8.32s WALL ( 2064 calls) h_psi:vnl : 1.16s CPU 1.22s WALL ( 2064 calls) add_vuspsi : 0.67s CPU 0.68s WALL ( 2064 calls) General routines calbec : 0.65s CPU 0.71s WALL ( 2604 calls) fft : 0.06s CPU 0.06s WALL ( 294 calls) ffts : 0.00s CPU 0.00s WALL ( 76 calls) fftw : 8.88s CPU 9.07s WALL ( 264448 calls) interpolate : 0.02s CPU 0.02s WALL ( 76 calls) Parallel routines fft_scatter : 4.93s CPU 5.16s WALL ( 264818 calls) PWSCF : 25.65s CPU 28.09s WALL This run was terminated on: 19:44: 4 5Jan2017 =------------------------------------------------------------------------------= JOB DONE. =------------------------------------------------------------------------------=