Program PWSCF v.5.3.0 (svn rev. 11974) starts on 3Jan2017 at 14: 2:38 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 Ba.rel-pbe-spn-rrkjus_psl.1.0.0.UPF: wavefunction(s) 5S 6S 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 44 40 12 994 860 148 Max 45 41 13 997 871 151 Sum 1605 1457 457 35865 31157 5385 bravais-lattice index = 14 lattice parameter (alat) = 12.0797 a.u. unit-cell volume = 791.3721 (a.u.)^3 number of atoms/cell = 4 number of atomic types = 2 number of electrons = 28.00 number of Kohn-Sham states= 36 kinetic-energy cutoff = 44.0000 Ry charge density cutoff = 193.0000 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)= 12.079687 celldm(2)= 1.000000 celldm(3)= 0.628726 celldm(4)= 0.000000 celldm(5)= 0.000000 celldm(6)= -0.700055 crystal axes: (cart. coord. in units of alat) a(1) = ( 1.000000 0.000000 0.000000 ) a(2) = ( -0.700055 0.714089 0.000000 ) a(3) = ( 0.000000 0.000000 0.628726 ) reciprocal axes: (cart. coord. in units 2 pi/alat) b(1) = ( 1.000000 0.980346 -0.000000 ) b(2) = ( 0.000000 1.400385 -0.000000 ) b(3) = ( 0.000000 0.000000 1.590519 ) PseudoPot. # 1 for Ba read from file: /users/gautes/Pseudo/Ba.rel-pbe-spn-rrkjus_psl.1.0.0.UPF MD5 check sum: 3006f3397849ee49953ff32be8e81b23 Pseudo is Ultrasoft + core correction, Zval = 10.0 Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9656 Using radial grid of 1251 points, 11 beta functions with: l(1) = 0 l(2) = 0 l(3) = 0 l(4) = 1 l(5) = 1 l(6) = 1 l(7) = 1 l(8) = 2 l(9) = 2 l(10) = 2 l(11) = 2 Q(r) pseudized with 0 coefficients PseudoPot. # 2 for Si read from file: /users/gautes/Pseudo/Si.rel-pbe-n-rrkjus_psl.1.0.0.UPF MD5 check sum: b835890840a210e39275f4497a2439d5 Pseudo is Ultrasoft + core correction, Zval = 4.0 Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9656 Using radial grid of 1141 points, 10 beta functions with: l(1) = 0 l(2) = 0 l(3) = 1 l(4) = 1 l(5) = 1 l(6) = 1 l(7) = 2 l(8) = 2 l(9) = 2 l(10) = 2 Q(r) pseudized with 0 coefficients atomic species valence mass pseudopotential Ba 10.00 137.32700 Ba( 1.00) Si 4.00 28.08550 Si( 1.00) 4 Sym. Ops., with inversion, found ( 2 have fractional translation) 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 ) f =( 0.0000000 ) ( 0 -1 0 ) ( 0.0000000 ) ( 0 0 1 ) ( -0.5000000 ) cart. s( 2) = ( -1.0000000 0.0000000 0.0000000 ) f =( -0.0000000 ) ( 0.0000000 -1.0000000 0.0000000 ) ( -0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) ( -0.3143628 ) isym = 3 inversion 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 inv. 180 deg rotation - cart. axis [0,0,1] cryst. s( 4) = ( 1 0 0 ) f =( 0.0000000 ) ( 0 1 0 ) ( 0.0000000 ) ( 0 0 -1 ) ( -0.5000000 ) cart. s( 4) = ( 1.0000000 -0.0000000 -0.0000000 ) f =( -0.0000000 ) ( 0.0000000 1.0000000 -0.0000000 ) ( -0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) ( -0.3143628 ) double point group C_2h (2/m) there are 8 classes and 4 irreducible representations the character table: E -E C2 -C2 i -i s_h -s_h G_3+ 1.00 -1.00 0.00 0.00 1.00 -1.00 0.00 0.00 G_4+ 1.00 -1.00 0.00 0.00 1.00 -1.00 0.00 0.00 G_3- 1.00 -1.00 0.00 0.00 -1.00 1.00 0.00 0.00 G_4- 1.00 -1.00 0.00 0.00 -1.00 1.00 0.00 0.00 imaginary part E -E C2 -C2 i -i s_h -s_h G_3+ 0.00 0.00 1.00 -1.00 0.00 0.00 1.00 -1.00 G_4+ 0.00 0.00 -1.00 1.00 0.00 0.00 -1.00 1.00 G_3- 0.00 0.00 1.00 -1.00 0.00 0.00 -1.00 1.00 G_4- 0.00 0.00 -1.00 1.00 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 C2 2 180 deg rotation - cart. axis [0,0,1] -C2 -2 180 deg rotation - cart. axis [0,0,1] E i 3 inversion -i -3 inversion E s_h 4 inv. 180 deg rotation - cart. axis [0,0,1] -s_h -4 inv. 180 deg rotation - cart. axis [0,0,1] E Cartesian axes number of k points= 80 Fermi-Dirac smearing, width (Ry)= 0.0010 cart. coord. in units 2pi/alat k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0039683 k( 2) = ( 0.0000000 0.0000000 0.2272170), wk = 0.0079365 k( 3) = ( 0.0000000 0.0000000 0.4544340), wk = 0.0079365 k( 4) = ( 0.0000000 0.0000000 0.6816510), wk = 0.0079365 k( 5) = ( 0.0000000 0.2333975 -0.0000000), wk = 0.0079365 k( 6) = ( 0.0000000 0.2333975 0.2272170), wk = 0.0158730 k( 7) = ( 0.0000000 0.2333975 0.4544340), wk = 0.0158730 k( 8) = ( 0.0000000 0.2333975 0.6816510), wk = 0.0158730 k( 9) = ( 0.0000000 0.4667950 -0.0000000), wk = 0.0079365 k( 10) = ( 0.0000000 0.4667950 0.2272170), wk = 0.0158730 k( 11) = ( 0.0000000 0.4667950 0.4544340), wk = 0.0158730 k( 12) = ( 0.0000000 0.4667950 0.6816510), wk = 0.0158730 k( 13) = ( 0.0000000 -0.7001925 0.0000000), wk = 0.0039683 k( 14) = ( 0.0000000 -0.7001925 0.2272170), wk = 0.0079365 k( 15) = ( 0.0000000 -0.7001925 0.4544340), wk = 0.0079365 k( 16) = ( 0.0000000 -0.7001925 0.6816510), wk = 0.0079365 k( 17) = ( 0.1666667 0.1633910 -0.0000000), wk = 0.0079365 k( 18) = ( 0.1666667 0.1633910 0.2272170), wk = 0.0158730 k( 19) = ( 0.1666667 0.1633910 0.4544340), wk = 0.0158730 k( 20) = ( 0.1666667 0.1633910 0.6816510), wk = 0.0158730 k( 21) = ( 0.1666667 0.3967885 -0.0000000), wk = 0.0079365 k( 22) = ( 0.1666667 0.3967885 0.2272170), wk = 0.0158730 k( 23) = ( 0.1666667 0.3967885 0.4544340), wk = 0.0158730 k( 24) = ( 0.1666667 0.3967885 0.6816510), wk = 0.0158730 k( 25) = ( 0.1666667 0.6301860 -0.0000000), wk = 0.0079365 k( 26) = ( 0.1666667 0.6301860 0.2272170), wk = 0.0158730 k( 27) = ( 0.1666667 0.6301860 0.4544340), wk = 0.0158730 k( 28) = ( 0.1666667 0.6301860 0.6816510), wk = 0.0158730 k( 29) = ( 0.1666667 -0.5368015 0.0000000), wk = 0.0079365 k( 30) = ( 0.1666667 -0.5368015 0.2272170), wk = 0.0158730 k( 31) = ( 0.1666667 -0.5368015 0.4544340), wk = 0.0158730 k( 32) = ( 0.1666667 -0.5368015 0.6816510), wk = 0.0158730 k( 33) = ( 0.1666667 -0.3034040 0.0000000), wk = 0.0079365 k( 34) = ( 0.1666667 -0.3034040 0.2272170), wk = 0.0158730 k( 35) = ( 0.1666667 -0.3034040 0.4544340), wk = 0.0158730 k( 36) = ( 0.1666667 -0.3034040 0.6816510), wk = 0.0158730 k( 37) = ( 0.1666667 -0.0700065 -0.0000000), wk = 0.0079365 k( 38) = ( 0.1666667 -0.0700065 0.2272170), wk = 0.0158730 k( 39) = ( 0.1666667 -0.0700065 0.4544340), wk = 0.0158730 k( 40) = ( 0.1666667 -0.0700065 0.6816510), wk = 0.0158730 k( 41) = ( 0.3333333 0.3267820 -0.0000000), wk = 0.0079365 k( 42) = ( 0.3333333 0.3267820 0.2272170), wk = 0.0158730 k( 43) = ( 0.3333333 0.3267820 0.4544340), wk = 0.0158730 k( 44) = ( 0.3333333 0.3267820 0.6816510), wk = 0.0158730 k( 45) = ( 0.3333333 0.5601795 -0.0000000), wk = 0.0079365 k( 46) = ( 0.3333333 0.5601795 0.2272170), wk = 0.0158730 k( 47) = ( 0.3333333 0.5601795 0.4544340), wk = 0.0158730 k( 48) = ( 0.3333333 0.5601795 0.6816510), wk = 0.0158730 k( 49) = ( 0.3333333 0.7935771 -0.0000000), wk = 0.0079365 k( 50) = ( 0.3333333 0.7935771 0.2272170), wk = 0.0158730 k( 51) = ( 0.3333333 0.7935771 0.4544340), wk = 0.0158730 k( 52) = ( 0.3333333 0.7935771 0.6816510), wk = 0.0158730 k( 53) = ( 0.3333333 -0.3734105 0.0000000), wk = 0.0079365 k( 54) = ( 0.3333333 -0.3734105 0.2272170), wk = 0.0158730 k( 55) = ( 0.3333333 -0.3734105 0.4544340), wk = 0.0158730 k( 56) = ( 0.3333333 -0.3734105 0.6816510), wk = 0.0158730 k( 57) = ( 0.3333333 -0.1400130 0.0000000), wk = 0.0079365 k( 58) = ( 0.3333333 -0.1400130 0.2272170), wk = 0.0158730 k( 59) = ( 0.3333333 -0.1400130 0.4544340), wk = 0.0158730 k( 60) = ( 0.3333333 -0.1400130 0.6816510), wk = 0.0158730 k( 61) = ( 0.3333333 0.0933845 -0.0000000), wk = 0.0079365 k( 62) = ( 0.3333333 0.0933845 0.2272170), wk = 0.0158730 k( 63) = ( 0.3333333 0.0933845 0.4544340), wk = 0.0158730 k( 64) = ( 0.3333333 0.0933845 0.6816510), wk = 0.0158730 k( 65) = ( -0.5000000 -0.4901730 0.0000000), wk = 0.0039683 k( 66) = ( -0.5000000 -0.4901730 0.2272170), wk = 0.0079365 k( 67) = ( -0.5000000 -0.4901730 0.4544340), wk = 0.0079365 k( 68) = ( -0.5000000 -0.4901730 0.6816510), wk = 0.0079365 k( 69) = ( -0.5000000 -0.2567755 0.0000000), wk = 0.0079365 k( 70) = ( -0.5000000 -0.2567755 0.2272170), wk = 0.0158730 k( 71) = ( -0.5000000 -0.2567755 0.4544340), wk = 0.0158730 k( 72) = ( -0.5000000 -0.2567755 0.6816510), wk = 0.0158730 k( 73) = ( -0.5000000 -0.0233780 0.0000000), wk = 0.0079365 k( 74) = ( -0.5000000 -0.0233780 0.2272170), wk = 0.0158730 k( 75) = ( -0.5000000 -0.0233780 0.4544340), wk = 0.0158730 k( 76) = ( -0.5000000 -0.0233780 0.6816510), wk = 0.0158730 k( 77) = ( -0.5000000 -1.1903656 0.0000000), wk = 0.0039683 k( 78) = ( -0.5000000 -1.1903656 0.2272170), wk = 0.0079365 k( 79) = ( -0.5000000 -1.1903656 0.4544340), wk = 0.0079365 k( 80) = ( -0.5000000 -1.1903656 0.6816510), wk = 0.0079365 cryst. coord. k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0039683 k( 2) = ( 0.0000000 0.0000000 0.1428571), wk = 0.0079365 k( 3) = ( 0.0000000 0.0000000 0.2857143), wk = 0.0079365 k( 4) = ( 0.0000000 0.0000000 0.4285714), wk = 0.0079365 k( 5) = ( 0.0000000 0.1666667 0.0000000), wk = 0.0079365 k( 6) = ( 0.0000000 0.1666667 0.1428571), wk = 0.0158730 k( 7) = ( 0.0000000 0.1666667 0.2857143), wk = 0.0158730 k( 8) = ( 0.0000000 0.1666667 0.4285714), wk = 0.0158730 k( 9) = ( 0.0000000 0.3333333 0.0000000), wk = 0.0079365 k( 10) = ( 0.0000000 0.3333333 0.1428571), wk = 0.0158730 k( 11) = ( 0.0000000 0.3333333 0.2857143), wk = 0.0158730 k( 12) = ( 0.0000000 0.3333333 0.4285714), wk = 0.0158730 k( 13) = ( 0.0000000 -0.5000000 -0.0000000), wk = 0.0039683 k( 14) = ( 0.0000000 -0.5000000 0.1428571), wk = 0.0079365 k( 15) = ( 0.0000000 -0.5000000 0.2857143), wk = 0.0079365 k( 16) = ( 0.0000000 -0.5000000 0.4285714), wk = 0.0079365 k( 17) = ( 0.1666667 -0.0000000 -0.0000000), wk = 0.0079365 k( 18) = ( 0.1666667 -0.0000000 0.1428571), wk = 0.0158730 k( 19) = ( 0.1666667 -0.0000000 0.2857143), wk = 0.0158730 k( 20) = ( 0.1666667 -0.0000000 0.4285714), wk = 0.0158730 k( 21) = ( 0.1666667 0.1666667 0.0000000), wk = 0.0079365 k( 22) = ( 0.1666667 0.1666667 0.1428571), wk = 0.0158730 k( 23) = ( 0.1666667 0.1666667 0.2857143), wk = 0.0158730 k( 24) = ( 0.1666667 0.1666667 0.4285714), wk = 0.0158730 k( 25) = ( 0.1666667 0.3333333 0.0000000), wk = 0.0079365 k( 26) = ( 0.1666667 0.3333333 0.1428571), wk = 0.0158730 k( 27) = ( 0.1666667 0.3333333 0.2857143), wk = 0.0158730 k( 28) = ( 0.1666667 0.3333333 0.4285714), wk = 0.0158730 k( 29) = ( 0.1666667 -0.5000000 -0.0000000), wk = 0.0079365 k( 30) = ( 0.1666667 -0.5000000 0.1428571), wk = 0.0158730 k( 31) = ( 0.1666667 -0.5000000 0.2857143), wk = 0.0158730 k( 32) = ( 0.1666667 -0.5000000 0.4285714), wk = 0.0158730 k( 33) = ( 0.1666667 -0.3333333 0.0000000), wk = 0.0079365 k( 34) = ( 0.1666667 -0.3333333 0.1428571), wk = 0.0158730 k( 35) = ( 0.1666667 -0.3333333 0.2857143), wk = 0.0158730 k( 36) = ( 0.1666667 -0.3333333 0.4285714), wk = 0.0158730 k( 37) = ( 0.1666667 -0.1666667 -0.0000000), wk = 0.0079365 k( 38) = ( 0.1666667 -0.1666667 0.1428571), wk = 0.0158730 k( 39) = ( 0.1666667 -0.1666667 0.2857143), wk = 0.0158730 k( 40) = ( 0.1666667 -0.1666667 0.4285714), wk = 0.0158730 k( 41) = ( 0.3333333 -0.0000000 -0.0000000), wk = 0.0079365 k( 42) = ( 0.3333333 -0.0000000 0.1428571), wk = 0.0158730 k( 43) = ( 0.3333333 -0.0000000 0.2857143), wk = 0.0158730 k( 44) = ( 0.3333333 -0.0000000 0.4285714), wk = 0.0158730 k( 45) = ( 0.3333333 0.1666667 0.0000000), wk = 0.0079365 k( 46) = ( 0.3333333 0.1666667 0.1428571), wk = 0.0158730 k( 47) = ( 0.3333333 0.1666667 0.2857143), wk = 0.0158730 k( 48) = ( 0.3333333 0.1666667 0.4285714), wk = 0.0158730 k( 49) = ( 0.3333333 0.3333333 0.0000000), wk = 0.0079365 k( 50) = ( 0.3333333 0.3333333 0.1428571), wk = 0.0158730 k( 51) = ( 0.3333333 0.3333333 0.2857143), wk = 0.0158730 k( 52) = ( 0.3333333 0.3333333 0.4285714), wk = 0.0158730 k( 53) = ( 0.3333333 -0.5000000 -0.0000000), wk = 0.0079365 k( 54) = ( 0.3333333 -0.5000000 0.1428571), wk = 0.0158730 k( 55) = ( 0.3333333 -0.5000000 0.2857143), wk = 0.0158730 k( 56) = ( 0.3333333 -0.5000000 0.4285714), wk = 0.0158730 k( 57) = ( 0.3333333 -0.3333333 0.0000000), wk = 0.0079365 k( 58) = ( 0.3333333 -0.3333333 0.1428571), wk = 0.0158730 k( 59) = ( 0.3333333 -0.3333333 0.2857143), wk = 0.0158730 k( 60) = ( 0.3333333 -0.3333333 0.4285714), wk = 0.0158730 k( 61) = ( 0.3333333 -0.1666667 -0.0000000), wk = 0.0079365 k( 62) = ( 0.3333333 -0.1666667 0.1428571), wk = 0.0158730 k( 63) = ( 0.3333333 -0.1666667 0.2857143), wk = 0.0158730 k( 64) = ( 0.3333333 -0.1666667 0.4285714), wk = 0.0158730 k( 65) = ( -0.5000000 0.0000000 0.0000000), wk = 0.0039683 k( 66) = ( -0.5000000 0.0000000 0.1428571), wk = 0.0079365 k( 67) = ( -0.5000000 0.0000000 0.2857143), wk = 0.0079365 k( 68) = ( -0.5000000 0.0000000 0.4285714), wk = 0.0079365 k( 69) = ( -0.5000000 0.1666667 0.0000000), wk = 0.0079365 k( 70) = ( -0.5000000 0.1666667 0.1428571), wk = 0.0158730 k( 71) = ( -0.5000000 0.1666667 0.2857143), wk = 0.0158730 k( 72) = ( -0.5000000 0.1666667 0.4285714), wk = 0.0158730 k( 73) = ( -0.5000000 0.3333333 0.0000000), wk = 0.0079365 k( 74) = ( -0.5000000 0.3333333 0.1428571), wk = 0.0158730 k( 75) = ( -0.5000000 0.3333333 0.2857143), wk = 0.0158730 k( 76) = ( -0.5000000 0.3333333 0.4285714), wk = 0.0158730 k( 77) = ( -0.5000000 -0.5000000 -0.0000000), wk = 0.0039683 k( 78) = ( -0.5000000 -0.5000000 0.1428571), wk = 0.0079365 k( 79) = ( -0.5000000 -0.5000000 0.2857143), wk = 0.0079365 k( 80) = ( -0.5000000 -0.5000000 0.4285714), wk = 0.0079365 Dense grid: 35865 G-vectors FFT dimensions: ( 54, 54, 36) Smooth grid: 31157 G-vectors FFT dimensions: ( 54, 54, 36) Largest allocated arrays est. size (Mb) dimensions Kohn-Sham Wavefunctions 0.13 Mb ( 238, 36) NL pseudopotentials 0.25 Mb ( 119, 138) Each V/rho on FFT grid 0.04 Mb ( 2916) Each G-vector array 0.01 Mb ( 996) G-vector shells 0.00 Mb ( 505) Largest temporary arrays est. size (Mb) dimensions Auxiliary wavefunctions 0.52 Mb ( 238, 144) Each subspace H/S matrix 0.02 Mb ( 36, 36) Each matrix 0.15 Mb ( 138, 2, 36) Arrays for rho mixing 0.36 Mb ( 2916, 8) Check: negative/imaginary core charge= -0.000001 0.000000 Initial potential from superposition of free atoms starting charge 27.96482, renormalised to 28.00000 Starting wfc are 36 randomized atomic wfcs total cpu time spent up to now is 4.0 secs per-process dynamical memory: 36.4 Mb Self-consistent Calculation iteration # 1 ecut= 44.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.00E-02, avg # of iterations = 5.5 Threshold (ethr) on eigenvalues was too large: Diagonalizing with lowered threshold Davidson diagonalization with overlap ethr = 6.34E-04, avg # of iterations = 2.0 total cpu time spent up to now is 16.3 secs total energy = -148.47176864 Ry Harris-Foulkes estimate = -148.58305339 Ry estimated scf accuracy < 0.17712875 Ry iteration # 2 ecut= 44.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 6.33E-04, avg # of iterations = 4.1 total cpu time spent up to now is 23.9 secs total energy = -148.47642757 Ry Harris-Foulkes estimate = -148.61832746 Ry estimated scf accuracy < 0.31971833 Ry iteration # 3 ecut= 44.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 6.33E-04, avg # of iterations = 2.9 total cpu time spent up to now is 29.8 secs total energy = -148.54518548 Ry Harris-Foulkes estimate = -148.54702534 Ry estimated scf accuracy < 0.00631480 Ry iteration # 4 ecut= 44.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.26E-05, avg # of iterations = 3.8 total cpu time spent up to now is 36.8 secs total energy = -148.54669234 Ry Harris-Foulkes estimate = -148.54708781 Ry estimated scf accuracy < 0.00124776 Ry iteration # 5 ecut= 44.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 4.46E-06, avg # of iterations = 3.0 total cpu time spent up to now is 42.4 secs total energy = -148.54683617 Ry Harris-Foulkes estimate = -148.54685208 Ry estimated scf accuracy < 0.00005749 Ry iteration # 6 ecut= 44.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.05E-07, avg # of iterations = 3.3 total cpu time spent up to now is 49.0 secs total energy = -148.54685564 Ry Harris-Foulkes estimate = -148.54685531 Ry estimated scf accuracy < 0.00000254 Ry iteration # 7 ecut= 44.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 9.05E-09, avg # of iterations = 2.2 total cpu time spent up to now is 54.7 secs total energy = -148.54685626 Ry Harris-Foulkes estimate = -148.54685640 Ry estimated scf accuracy < 0.00000037 Ry iteration # 8 ecut= 44.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.33E-09, avg # of iterations = 2.5 total cpu time spent up to now is 60.5 secs total energy = -148.54685634 Ry Harris-Foulkes estimate = -148.54685634 Ry estimated scf accuracy < 0.00000002 Ry iteration # 9 ecut= 44.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 7.05E-11, avg # of iterations = 2.9 total cpu time spent up to now is 66.8 secs End of self-consistent calculation k = 0.0000 0.0000 0.0000 ( 3891 PWs) bands (ev): -18.9265 -18.9265 -18.7631 -18.7631 -5.7425 -5.7425 -5.3064 -5.3064 -3.9902 -3.9902 -3.5289 -3.5289 -3.3593 -3.3593 -3.0795 -3.0795 -0.4429 -0.4429 4.0642 4.0642 7.0017 7.0017 7.2719 7.2719 7.5370 7.5370 8.2883 8.2883 10.3866 10.3866 10.6017 10.6017 11.3837 11.3837 11.8407 11.8407 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.2272 ( 3894 PWs) bands (ev): -18.9087 -18.9087 -18.7610 -18.7610 -5.7363 -5.7363 -5.3499 -5.3499 -3.9592 -3.9592 -3.6081 -3.6081 -3.3926 -3.3926 -3.2056 -3.2056 -0.2281 -0.2281 4.0567 4.0567 6.3084 6.3084 6.9837 6.9837 7.7855 7.7855 9.1719 9.1719 9.6415 9.6415 10.2215 10.2215 11.3179 11.3179 11.3947 11.3947 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0175 0.0175 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.0000 0.4544 ( 3890 PWs) bands (ev): -18.8639 -18.8639 -18.7609 -18.7609 -5.7250 -5.7250 -5.4697 -5.4697 -3.9190 -3.9190 -3.6912 -3.6912 -3.5696 -3.5696 -3.3633 -3.3633 0.3502 0.3502 3.4923 3.4923 5.8084 5.8084 6.9697 6.9697 8.1176 8.1176 8.4156 8.4156 9.1650 9.1650 9.9185 9.9185 11.2425 11.2425 11.5863 11.5863 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0287 0.0287 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.0000 0.6817 ( 3900 PWs) bands (ev): -18.8127 -18.8127 -18.7757 -18.7757 -5.6977 -5.6977 -5.6106 -5.6106 -3.9053 -3.9053 -3.7910 -3.7910 -3.6014 -3.6014 -3.4734 -3.4734 1.2177 1.2177 2.3242 2.3242 6.3476 6.3476 7.0990 7.0990 7.3152 7.3152 7.5497 7.5497 9.1676 9.1676 9.5432 9.5432 12.0794 12.0794 12.2479 12.2479 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0238 0.0238 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.2334-0.0000 ( 3865 PWs) bands (ev): -18.9165 -18.9165 -18.7706 -18.7706 -5.7273 -5.7273 -5.3638 -5.3638 -3.9688 -3.9688 -3.5680 -3.5680 -3.4305 -3.4305 -3.0934 -3.0934 -0.2268 -0.2268 4.2240 4.2240 6.3834 6.3834 7.1821 7.1821 8.2398 8.2398 8.4768 8.4768 9.7748 9.7748 10.3776 10.3776 11.4201 11.4201 11.6804 11.6804 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.2334 0.2272 ( 3886 PWs) bands (ev): -18.8995 -18.8995 -18.7677 -18.7677 -5.7235 -5.7235 -5.3996 -5.3996 -3.9423 -3.9423 -3.6262 -3.6262 -3.4846 -3.4846 -3.1952 -3.1952 -0.0541 -0.0541 4.1420 4.1420 6.3019 6.3019 6.5972 6.5972 8.2039 8.2039 8.8979 8.8979 9.9355 9.9355 10.2818 10.2818 10.9001 10.9001 11.1898 11.1898 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.2334 0.4544 ( 3900 PWs) bands (ev): -18.8571 -18.8571 -18.7652 -18.7652 -5.7190 -5.7190 -5.5024 -5.5024 -3.9160 -3.9160 -3.7002 -3.7002 -3.6207 -3.6207 -3.3538 -3.3538 0.4337 0.4337 3.4105 3.4105 5.9650 5.9650 6.9436 6.9436 7.9382 7.9382 8.5012 8.5012 9.3722 9.3722 9.9771 9.9771 11.4018 11.4018 11.7102 11.7102 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.2334 0.6817 ( 3917 PWs) bands (ev): -18.8094 -18.8094 -18.7764 -18.7764 -5.7018 -5.7018 -5.6268 -5.6268 -3.9126 -3.9126 -3.8202 -3.8202 -3.5906 -3.5906 -3.4715 -3.4715 1.2065 1.2065 2.2422 2.2422 6.4449 6.4449 7.0834 7.0834 7.5037 7.5037 7.8201 7.8201 9.1780 9.1780 9.5299 9.5299 11.8089 11.8089 11.9174 11.9174 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0112 0.0112 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.4668-0.0000 ( 3891 PWs) bands (ev): -18.8923 -18.8923 -18.7899 -18.7899 -5.6923 -5.6923 -5.4887 -5.4887 -3.9216 -3.9216 -3.7204 -3.7204 -3.4292 -3.4292 -3.1310 -3.1310 0.1102 0.1102 4.6011 4.6011 6.1514 6.1514 6.9878 6.9878 8.1997 8.1997 8.5044 8.5044 9.6650 9.6650 10.1819 10.1819 10.8989 10.8989 11.6365 11.6365 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.4668 0.2272 ( 3894 PWs) bands (ev): -18.8774 -18.8774 -18.7848 -18.7848 -5.6931 -5.6931 -5.5080 -5.5080 -3.9237 -3.9237 -3.7181 -3.7181 -3.5168 -3.5168 -3.2115 -3.2115 0.2268 0.2268 4.2812 4.2812 6.2872 6.2872 6.5818 6.5818 8.2190 8.2190 8.4873 8.4873 10.0034 10.0034 10.4374 10.4374 10.8457 10.8457 11.2154 11.2154 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.4668 0.4544 ( 3902 PWs) bands (ev): -18.8408 -18.8408 -18.7763 -18.7763 -5.7025 -5.7025 -5.5731 -5.5731 -3.9483 -3.9483 -3.7163 -3.7163 -3.6536 -3.6536 -3.3558 -3.3558 0.5836 0.5836 3.2569 3.2569 6.2997 6.2997 7.0092 7.0092 7.6110 7.6110 8.6238 8.6238 9.5345 9.5345 10.1200 10.1200 11.7041 11.7042 11.9795 11.9795 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.4668 0.6817 ( 3919 PWs) bands (ev): -18.8019 -18.8019 -18.7787 -18.7787 -5.7069 -5.7069 -5.6602 -5.6602 -3.9427 -3.9427 -3.8574 -3.8574 -3.5757 -3.5757 -3.4726 -3.4726 1.2056 1.2056 2.1155 2.1155 6.5715 6.5715 7.0069 7.0069 7.6424 7.6424 8.1748 8.1748 9.5083 9.5083 9.8110 9.8110 11.7676 11.7676 12.1216 12.1216 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 = 0.0000-0.7002 0.0000 ( 3886 PWs) bands (ev): -18.8756 -18.8756 -18.8040 -18.8040 -5.6614 -5.6614 -5.5672 -5.5672 -3.8782 -3.8782 -3.8150 -3.8150 -3.3892 -3.3892 -3.1667 -3.1667 0.2337 0.2337 4.8496 4.8496 6.2727 6.2727 6.8870 6.8870 7.7732 7.7732 8.2622 8.2622 10.0262 10.0262 10.2547 10.2547 10.6973 10.6973 11.6800 11.6800 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 = 0.0000-0.7002 0.2272 ( 3910 PWs) bands (ev): -18.8622 -18.8622 -18.7975 -18.7975 -5.6663 -5.6663 -5.5757 -5.5757 -3.9246 -3.9246 -3.7688 -3.7688 -3.4847 -3.4847 -3.2357 -3.2357 0.3351 0.3351 4.3305 4.3305 6.4311 6.4311 6.7309 6.7309 7.9158 7.9158 8.2498 8.2498 9.9807 9.9807 10.2872 10.2872 11.1131 11.1131 11.7824 11.7824 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 = 0.0000-0.7002 0.4544 ( 3906 PWs) bands (ev): -18.8299 -18.8299 -18.7847 -18.7847 -5.6867 -5.6867 -5.6162 -5.6162 -3.9776 -3.9776 -3.7345 -3.7345 -3.6347 -3.6347 -3.3640 -3.3640 0.6514 0.6514 3.1823 3.1823 6.4839 6.4839 7.1340 7.1340 7.4051 7.4051 8.6692 8.6692 9.5197 9.5197 10.1978 10.1978 11.9449 11.9449 12.1337 12.1338 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 = 0.0000-0.7002 0.6817 ( 3916 PWs) bands (ev): -18.7971 -18.7971 -18.7809 -18.7809 -5.7062 -5.7062 -5.6793 -5.6793 -3.9634 -3.9634 -3.8684 -3.8684 -3.5718 -3.5718 -3.4746 -3.4746 1.2167 1.2167 2.0674 2.0674 6.5883 6.5883 6.8835 6.8835 7.7119 7.7119 8.2244 8.2244 9.9284 9.9284 10.0447 10.0447 12.3687 12.3687 12.5647 12.5650 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 = 0.1667 0.1634-0.0000 ( 3865 PWs) bands (ev): -18.9165 -18.9165 -18.7706 -18.7706 -5.7273 -5.7273 -5.3638 -5.3638 -3.9688 -3.9688 -3.5680 -3.5680 -3.4305 -3.4305 -3.0934 -3.0934 -0.2268 -0.2268 4.2240 4.2240 6.3834 6.3834 7.1821 7.1821 8.2398 8.2398 8.4768 8.4768 9.7748 9.7748 10.3776 10.3776 11.4201 11.4201 11.6803 11.6804 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 = 0.1667 0.1634 0.2272 ( 3886 PWs) bands (ev): -18.8995 -18.8995 -18.7677 -18.7677 -5.7235 -5.7235 -5.3996 -5.3996 -3.9423 -3.9423 -3.6262 -3.6262 -3.4846 -3.4846 -3.1952 -3.1952 -0.0541 -0.0541 4.1420 4.1420 6.3019 6.3019 6.5972 6.5972 8.2039 8.2039 8.8979 8.8979 9.9355 9.9355 10.2818 10.2818 10.9001 10.9001 11.1898 11.1898 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 = 0.1667 0.1634 0.4544 ( 3900 PWs) bands (ev): -18.8571 -18.8571 -18.7652 -18.7652 -5.7190 -5.7190 -5.5024 -5.5024 -3.9160 -3.9160 -3.7002 -3.7002 -3.6207 -3.6207 -3.3538 -3.3538 0.4337 0.4337 3.4105 3.4105 5.9650 5.9650 6.9436 6.9436 7.9382 7.9382 8.5012 8.5012 9.3722 9.3722 9.9771 9.9771 11.4018 11.4018 11.7102 11.7102 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 = 0.1667 0.1634 0.6817 ( 3917 PWs) bands (ev): -18.8094 -18.8094 -18.7764 -18.7764 -5.7018 -5.7018 -5.6268 -5.6268 -3.9126 -3.9126 -3.8202 -3.8202 -3.5906 -3.5906 -3.4715 -3.4715 1.2065 1.2065 2.2422 2.2422 6.4449 6.4449 7.0834 7.0834 7.5037 7.5037 7.8201 7.8201 9.1780 9.1780 9.5299 9.5299 11.8089 11.8089 11.9174 11.9174 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0112 0.0112 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1667 0.3968-0.0000 ( 3884 PWs) bands (ev): -18.8996 -18.8996 -18.7823 -18.7823 -5.7065 -5.7065 -5.4683 -5.4683 -3.9317 -3.9317 -3.7080 -3.7080 -3.4641 -3.4641 -3.1007 -3.1007 0.1010 0.1010 4.6483 4.6483 5.9136 5.9136 7.0098 7.0098 8.2256 8.2256 8.6997 8.6997 9.5746 9.5746 10.8346 10.8346 11.0104 11.0104 11.3451 11.3452 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 = 0.1667 0.3968 0.2272 ( 3899 PWs) bands (ev): -18.8840 -18.8840 -18.7780 -18.7780 -5.7048 -5.7048 -5.4896 -5.4896 -3.9202 -3.9202 -3.7128 -3.7128 -3.5472 -3.5472 -3.1939 -3.1939 0.2126 0.2126 4.2996 4.2996 6.1890 6.1890 6.5007 6.5007 8.3785 8.3785 8.5074 8.5074 10.3018 10.3018 10.4158 10.4158 10.7070 10.7070 11.2642 11.2642 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 = 0.1667 0.3968 0.4544 ( 3914 PWs) bands (ev): -18.8455 -18.8455 -18.7716 -18.7716 -5.7076 -5.7076 -5.5590 -5.5590 -3.9286 -3.9286 -3.7108 -3.7108 -3.6756 -3.6756 -3.3671 -3.3671 0.5589 0.5589 3.2442 3.2442 6.3701 6.3701 6.8581 6.8581 7.7279 7.7279 8.6313 8.6313 9.6957 9.6957 9.9875 9.9875 11.5978 11.5978 12.3431 12.3434 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 = 0.1667 0.3968 0.6817 ( 3922 PWs) bands (ev): -18.8036 -18.8036 -18.7771 -18.7771 -5.7045 -5.7045 -5.6506 -5.6506 -3.9390 -3.9390 -3.8199 -3.8199 -3.6115 -3.6115 -3.4901 -3.4901 1.1744 1.1744 2.0882 2.0882 6.6372 6.6372 7.0769 7.0769 7.6535 7.6535 8.2207 8.2207 9.4825 9.4825 9.7702 9.7702 11.4350 11.4350 11.8026 11.8026 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 = 0.1667 0.6302-0.0000 ( 3899 PWs) bands (ev): -18.8756 -18.8756 -18.8040 -18.8040 -5.6719 -5.6719 -5.5557 -5.5557 -3.8759 -3.8759 -3.8118 -3.8118 -3.4105 -3.4105 -3.1522 -3.1522 0.2333 0.2333 4.9034 4.9034 6.1383 6.1383 6.8856 6.8856 7.8256 7.8256 8.3433 8.3433 10.0487 10.0487 10.2900 10.2900 10.8194 10.8194 11.2352 11.2353 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 = 0.1667 0.6302 0.2272 ( 3898 PWs) bands (ev): -18.8622 -18.8622 -18.7975 -18.7975 -5.6725 -5.6725 -5.5690 -5.5690 -3.9259 -3.9259 -3.7606 -3.7606 -3.4978 -3.4978 -3.2303 -3.2303 0.3341 0.3341 4.3606 4.3606 6.3514 6.3514 6.6743 6.6743 8.0923 8.0923 8.2451 8.2451 10.0103 10.0103 10.2798 10.2798 11.1750 11.1751 11.3764 11.3764 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 = 0.1667 0.6302 0.4544 ( 3902 PWs) bands (ev): -18.8299 -18.8299 -18.7847 -18.7847 -5.6871 -5.6871 -5.6157 -5.6157 -3.9853 -3.9853 -3.7216 -3.7216 -3.6329 -3.6329 -3.3709 -3.3709 0.6492 0.6492 3.1928 3.1928 6.5178 6.5178 6.8354 6.8354 7.7062 7.7062 8.6972 8.6972 9.6517 9.6517 10.0119 10.0119 11.6695 11.6695 12.0488 12.0488 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 = 0.1667 0.6302 0.6817 ( 3919 PWs) bands (ev): -18.7971 -18.7971 -18.7809 -18.7809 -5.7063 -5.7063 -5.6788 -5.6788 -3.9942 -3.9942 -3.8125 -3.8125 -3.6226 -3.6226 -3.4487 -3.4487 1.2142 1.2142 2.0693 2.0693 6.5888 6.5888 6.7947 6.7947 7.8322 7.8322 8.2844 8.2844 9.9081 9.9081 10.0646 10.0646 12.0475 12.0476 12.1828 12.1828 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 = 0.1667-0.5368 0.0000 ( 3882 PWs) bands (ev): -18.8728 -18.8728 -18.8098 -18.8098 -5.6638 -5.6638 -5.5278 -5.5278 -3.8988 -3.8988 -3.7335 -3.7335 -3.3786 -3.3786 -3.1883 -3.1883 0.1254 0.1254 4.6078 4.6078 6.5284 6.5284 6.9432 6.9432 7.9966 7.9966 8.3342 8.3342 9.5976 9.5976 9.7929 9.7929 11.0167 11.0167 11.4741 11.4744 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 = 0.1667-0.5368 0.2272 ( 3906 PWs) bands (ev): -18.8597 -18.8597 -18.8028 -18.8028 -5.6668 -5.6668 -5.5467 -5.5467 -3.9317 -3.9317 -3.7132 -3.7132 -3.4696 -3.4696 -3.2486 -3.2486 0.2523 0.2523 4.2973 4.2973 6.3763 6.3763 6.7627 6.7627 7.9237 7.9237 8.5044 8.5044 9.6818 9.6818 10.3633 10.3633 10.9160 10.9160 11.3009 11.3009 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 = 0.1667-0.5368 0.4544 ( 3907 PWs) bands (ev): -18.8284 -18.8284 -18.7887 -18.7887 -5.6866 -5.6866 -5.6068 -5.6068 -3.9892 -3.9892 -3.7254 -3.7254 -3.5952 -3.5952 -3.3481 -3.3481 0.6306 0.6306 3.2975 3.2975 6.2209 6.2209 6.9791 6.9791 7.6461 7.6461 8.6569 8.6569 9.5317 9.5317 10.1589 10.1589 11.0595 11.0595 12.0992 12.0992 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 = 0.1667-0.5368 0.6817 ( 3903 PWs) bands (ev): -18.7974 -18.7974 -18.7831 -18.7831 -5.7090 -5.7090 -5.6813 -5.6813 -3.9989 -3.9989 -3.8430 -3.8430 -3.5744 -3.5744 -3.4081 -3.4081 1.2671 1.2671 2.1751 2.1751 6.4032 6.4032 6.7195 6.7195 7.8308 7.8308 8.2310 8.2310 9.6849 9.6849 9.9641 9.9641 11.3793 11.3793 11.9705 11.9705 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 = 0.1667-0.3034 0.0000 ( 3878 PWs) bands (ev): -18.8973 -18.8973 -18.7905 -18.7905 -5.6857 -5.6857 -5.4190 -5.4190 -3.9168 -3.9168 -3.6124 -3.6124 -3.3926 -3.3926 -3.1654 -3.1654 -0.1281 -0.1281 4.1732 4.1732 6.6710 6.6710 7.1312 7.1312 8.1209 8.1209 8.5274 8.5274 9.5663 9.5663 9.9404 9.9404 11.3519 11.3519 11.5408 11.5408 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 = 0.1667-0.3034 0.2272 ( 3900 PWs) bands (ev): -18.8821 -18.8821 -18.7856 -18.7856 -5.6895 -5.6895 -5.4512 -5.4512 -3.9176 -3.9176 -3.6370 -3.6370 -3.4738 -3.4738 -3.2299 -3.2299 0.0354 0.0354 4.1436 4.1436 6.1833 6.1833 6.8567 6.8567 8.1017 8.1017 8.9006 8.9006 9.7337 9.7337 10.2992 10.2992 10.7064 10.7064 11.0184 11.0184 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 = 0.1667-0.3034 0.4544 ( 3904 PWs) bands (ev): -18.8448 -18.8448 -18.7775 -18.7775 -5.7054 -5.7054 -5.5450 -5.5450 -3.9491 -3.9491 -3.7013 -3.7013 -3.5933 -3.5933 -3.3230 -3.3230 0.5071 0.5071 3.4646 3.4646 5.8262 5.8262 7.0647 7.0647 7.8916 7.8916 8.5438 8.5438 9.3412 9.3412 10.1274 10.1274 10.9693 10.9693 11.4587 11.4587 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 = 0.1667-0.3034 0.6817 ( 3901 PWs) bands (ev): -18.8048 -18.8048 -18.7807 -18.7807 -5.7119 -5.7119 -5.6564 -5.6564 -3.9604 -3.9604 -3.8540 -3.8540 -3.5300 -3.5300 -3.4009 -3.4009 1.2667 1.2667 2.2957 2.2957 6.3310 6.3310 6.9484 6.9484 7.6925 7.6925 7.9316 7.9316 9.1763 9.1763 9.5052 9.5052 11.3883 11.3883 11.6894 11.6894 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0127 0.0127 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1667-0.0700-0.0000 ( 3891 PWs) bands (ev): -18.9159 -18.9159 -18.7741 -18.7741 -5.7166 -5.7166 -5.3404 -5.3404 -3.9544 -3.9544 -3.5424 -3.5424 -3.3634 -3.3634 -3.1307 -3.1307 -0.3498 -0.3498 4.0233 4.0233 7.0107 7.0107 7.2454 7.2454 7.6262 7.6262 8.4221 8.4221 9.9077 9.9077 10.6787 10.6787 11.1449 11.1449 11.9119 11.9124 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 = 0.1667-0.0700 0.2272 ( 3885 PWs) bands (ev): -18.8991 -18.8991 -18.7710 -18.7710 -5.7158 -5.7158 -5.3817 -5.3817 -3.9356 -3.9356 -3.6025 -3.6025 -3.4242 -3.4242 -3.2192 -3.2192 -0.1507 -0.1507 4.0545 4.0545 6.2167 6.2167 7.0145 7.0145 7.9108 7.9108 9.1874 9.1874 9.7077 9.7077 10.1043 10.1043 10.9065 10.9065 11.5170 11.5172 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0057 0.0057 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1667-0.0700 0.4544 ( 3904 PWs) bands (ev): -18.8571 -18.8571 -18.7677 -18.7677 -5.7184 -5.7184 -5.4965 -5.4965 -3.9316 -3.9316 -3.6604 -3.6604 -3.6082 -3.6082 -3.3274 -3.3274 0.3997 0.3997 3.5264 3.5264 5.7171 5.7171 7.0417 7.0417 8.1231 8.1231 8.4888 8.4888 9.1396 9.1396 9.9841 9.9841 11.0142 11.0142 11.3560 11.3560 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.1609 0.1609 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1667-0.0700 0.6817 ( 3903 PWs) bands (ev): -18.8101 -18.8101 -18.7780 -18.7780 -5.7063 -5.7063 -5.6303 -5.6303 -3.9306 -3.9306 -3.8294 -3.8294 -3.5466 -3.5466 -3.4266 -3.4266 1.2462 1.2462 2.3458 2.3458 6.3252 6.3252 7.1900 7.1900 7.3299 7.3299 7.6382 7.6382 9.0717 9.0717 9.4394 9.4394 11.6913 11.6913 12.1520 12.1520 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9656 0.9656 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3333 0.3268-0.0000 ( 3891 PWs) bands (ev): -18.8923 -18.8923 -18.7899 -18.7899 -5.6923 -5.6923 -5.4887 -5.4887 -3.9216 -3.9216 -3.7204 -3.7204 -3.4292 -3.4292 -3.1310 -3.1310 0.1102 0.1102 4.6011 4.6011 6.1514 6.1514 6.9878 6.9878 8.1997 8.1997 8.5044 8.5044 9.6650 9.6650 10.1819 10.1819 10.8989 10.8989 11.6365 11.6374 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.3268 0.2272 ( 3894 PWs) bands (ev): -18.8774 -18.8774 -18.7848 -18.7848 -5.6931 -5.6931 -5.5080 -5.5080 -3.9237 -3.9237 -3.7181 -3.7181 -3.5168 -3.5168 -3.2115 -3.2115 0.2268 0.2268 4.2812 4.2812 6.2872 6.2872 6.5819 6.5819 8.2190 8.2190 8.4873 8.4873 10.0034 10.0034 10.4374 10.4374 10.8457 10.8457 11.2154 11.2154 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.3268 0.4544 ( 3902 PWs) bands (ev): -18.8408 -18.8408 -18.7763 -18.7763 -5.7025 -5.7025 -5.5731 -5.5731 -3.9483 -3.9483 -3.7163 -3.7163 -3.6536 -3.6536 -3.3558 -3.3558 0.5836 0.5836 3.2569 3.2569 6.2997 6.2997 7.0092 7.0092 7.6110 7.6110 8.6238 8.6238 9.5345 9.5345 10.1200 10.1200 11.7041 11.7042 11.9795 11.9795 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.3268 0.6817 ( 3919 PWs) bands (ev): -18.8019 -18.8019 -18.7787 -18.7787 -5.7069 -5.7069 -5.6602 -5.6602 -3.9427 -3.9427 -3.8574 -3.8574 -3.5757 -3.5757 -3.4726 -3.4726 1.2056 1.2056 2.1155 2.1155 6.5715 6.5715 7.0069 7.0069 7.6424 7.6424 8.1748 8.1748 9.5083 9.5083 9.8110 9.8110 11.7676 11.7676 12.1216 12.1216 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.5602-0.0000 ( 3899 PWs) bands (ev): -18.8756 -18.8756 -18.8040 -18.8040 -5.6719 -5.6719 -5.5557 -5.5557 -3.8759 -3.8759 -3.8118 -3.8118 -3.4105 -3.4105 -3.1522 -3.1522 0.2333 0.2333 4.9034 4.9034 6.1383 6.1383 6.8856 6.8856 7.8256 7.8256 8.3433 8.3433 10.0487 10.0487 10.2900 10.2900 10.8194 10.8194 11.2352 11.2352 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.5602 0.2272 ( 3898 PWs) bands (ev): -18.8622 -18.8622 -18.7975 -18.7975 -5.6725 -5.6725 -5.5690 -5.5690 -3.9259 -3.9259 -3.7606 -3.7606 -3.4978 -3.4978 -3.2303 -3.2303 0.3341 0.3341 4.3606 4.3606 6.3514 6.3514 6.6743 6.6743 8.0923 8.0923 8.2451 8.2451 10.0103 10.0103 10.2798 10.2798 11.1750 11.1750 11.3763 11.3764 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.5602 0.4544 ( 3902 PWs) bands (ev): -18.8299 -18.8299 -18.7847 -18.7847 -5.6871 -5.6871 -5.6157 -5.6157 -3.9853 -3.9853 -3.7216 -3.7216 -3.6329 -3.6329 -3.3709 -3.3709 0.6492 0.6492 3.1928 3.1928 6.5178 6.5178 6.8354 6.8354 7.7062 7.7062 8.6972 8.6972 9.6517 9.6517 10.0119 10.0119 11.6695 11.6695 12.0488 12.0488 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.5602 0.6817 ( 3919 PWs) bands (ev): -18.7971 -18.7971 -18.7809 -18.7809 -5.7063 -5.7063 -5.6788 -5.6788 -3.9942 -3.9942 -3.8125 -3.8125 -3.6226 -3.6226 -3.4487 -3.4487 1.2142 1.2142 2.0693 2.0693 6.5888 6.5888 6.7947 6.7947 7.8322 7.8322 8.2844 8.2844 9.9081 9.9081 10.0646 10.0646 12.0474 12.0475 12.1828 12.1828 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.7936-0.0000 ( 3900 PWs) bands (ev): -18.8547 -18.8547 -18.8280 -18.8280 -5.6498 -5.6498 -5.5461 -5.5461 -3.8869 -3.8869 -3.7339 -3.7339 -3.3684 -3.3684 -3.2094 -3.2094 0.1314 0.1314 4.6550 4.6550 6.6258 6.6258 6.9205 6.9205 7.9510 7.9510 8.2801 8.2801 9.4297 9.4297 9.7854 9.7854 11.1600 11.1600 11.2576 11.2576 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.7936 0.2272 ( 3890 PWs) bands (ev): -18.8434 -18.8434 -18.8192 -18.8192 -5.6502 -5.6502 -5.5691 -5.5691 -3.9367 -3.9367 -3.7036 -3.7036 -3.4527 -3.4527 -3.2673 -3.2673 0.2635 0.2635 4.3325 4.3325 6.4129 6.4129 6.7524 6.7524 7.8986 7.8986 8.5206 8.5206 9.5197 9.5197 10.4098 10.4098 10.9186 10.9186 11.0259 11.0259 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.7936 0.4544 ( 3903 PWs) bands (ev): -18.8170 -18.8170 -18.8002 -18.8002 -5.6693 -5.6693 -5.6329 -5.6329 -4.0099 -4.0099 -3.7271 -3.7271 -3.5601 -3.5601 -3.3529 -3.3529 0.6528 0.6528 3.3269 3.3269 6.2019 6.2019 6.8064 6.8064 7.8256 7.8256 8.6968 8.6968 9.7848 9.7848 9.8467 9.8467 10.7884 10.7884 12.4234 12.4241 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.7936 0.6817 ( 3903 PWs) bands (ev): -18.7932 -18.7932 -18.7871 -18.7871 -5.7057 -5.7057 -5.6960 -5.6960 -4.0295 -4.0295 -3.8241 -3.8241 -3.5835 -3.5835 -3.3751 -3.3751 1.2974 1.2974 2.2078 2.2078 6.3119 6.3119 6.5507 6.5507 7.9906 7.9906 8.3177 8.3177 9.9210 9.9210 10.0248 10.0248 10.8785 10.8785 11.6157 11.6157 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 = 0.3333-0.3734 0.0000 ( 3890 PWs) bands (ev): -18.8639 -18.8639 -18.8245 -18.8245 -5.6190 -5.6190 -5.4981 -5.4981 -3.8458 -3.8458 -3.6661 -3.6661 -3.3609 -3.3609 -3.2388 -3.2388 -0.0366 -0.0366 4.1795 4.1795 6.9266 6.9266 7.0828 7.0828 7.8654 7.8654 8.6867 8.6867 9.1269 9.1269 9.7453 9.7453 11.2551 11.2551 11.7483 11.7483 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.3276 0.3276 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3333-0.3734 0.2272 ( 3907 PWs) bands (ev): -18.8519 -18.8519 -18.8162 -18.8162 -5.6318 -5.6318 -5.5259 -5.5259 -3.8925 -3.8925 -3.6537 -3.6537 -3.4492 -3.4492 -3.2718 -3.2718 0.1208 0.1208 4.1815 4.1815 6.1218 6.1218 7.0309 7.0309 7.8678 7.8678 9.0157 9.0157 9.3428 9.3428 10.5773 10.5773 10.6372 10.6372 11.0653 11.0653 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9994 0.9994 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3333-0.3734 0.4544 ( 3904 PWs) bands (ev): -18.8236 -18.8236 -18.7987 -18.7987 -5.6744 -5.6744 -5.6046 -5.6046 -3.9756 -3.9756 -3.7358 -3.7358 -3.5127 -3.5127 -3.3190 -3.3190 0.5809 0.5809 3.5317 3.5317 5.6972 5.6972 7.0940 7.0940 7.8535 7.8535 8.6397 8.6397 9.4652 9.4652 10.3089 10.3089 10.4641 10.4641 11.3125 11.3125 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 = 0.3333-0.3734 0.6817 ( 3896 PWs) bands (ev): -18.7971 -18.7971 -18.7881 -18.7881 -5.7158 -5.7158 -5.6915 -5.6915 -4.0025 -4.0025 -3.8726 -3.8726 -3.4788 -3.4788 -3.3426 -3.3426 1.3302 1.3302 2.3552 2.3552 6.1671 6.1671 6.7506 6.7506 7.9263 7.9263 8.1345 8.1345 9.5397 9.5397 9.8302 9.8302 10.3312 10.3312 10.9300 10.9300 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 = 0.3333-0.1400 0.0000 ( 3874 PWs) bands (ev): -18.8870 -18.8870 -18.8039 -18.8039 -5.6446 -5.6446 -5.4277 -5.4277 -3.8580 -3.8580 -3.6067 -3.6067 -3.3654 -3.3654 -3.2191 -3.2191 -0.1737 -0.1737 3.9793 3.9793 7.0334 7.0334 7.1926 7.1926 7.7763 7.7763 8.4745 8.4745 9.3240 9.3240 10.8598 10.8598 10.9143 10.9143 11.4633 11.4634 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 = 0.3333-0.1400 0.2272 ( 3910 PWs) bands (ev): -18.8729 -18.8729 -18.7978 -18.7978 -5.6572 -5.6572 -5.4624 -5.4624 -3.8802 -3.8802 -3.6184 -3.6184 -3.4583 -3.4583 -3.2530 -3.2530 -0.0004 -0.0004 4.0732 4.0732 6.0777 6.0777 7.0868 7.0868 7.9434 7.9434 9.0968 9.0968 9.8003 9.8003 10.0554 10.0554 10.7224 10.7224 10.9925 10.9925 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.8166 0.8166 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3333-0.1400 0.4544 ( 3889 PWs) bands (ev): -18.8386 -18.8386 -18.7862 -18.7862 -5.6937 -5.6937 -5.5609 -5.5609 -3.9470 -3.9470 -3.7184 -3.7184 -3.5289 -3.5289 -3.3021 -3.3021 0.5008 0.5008 3.6057 3.6057 5.5365 5.5365 7.2160 7.2160 7.9863 7.9863 8.6182 8.6182 9.2471 9.2471 10.0872 10.0872 10.6087 10.6087 11.0261 11.0261 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0001 0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3333-0.1400 0.6817 ( 3898 PWs) bands (ev): -18.8033 -18.8033 -18.7845 -18.7845 -5.7192 -5.7192 -5.6728 -5.6728 -3.9659 -3.9659 -3.8842 -3.8842 -3.4474 -3.4474 -3.3613 -3.3613 1.3073 1.3073 2.3937 2.3937 6.2292 6.2292 7.2350 7.2350 7.4232 7.4232 7.8327 7.8327 9.2320 9.2320 9.5735 9.5735 10.7936 10.7936 11.2399 11.2399 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0002 0.0002 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3333 0.0934-0.0000 ( 3878 PWs) bands (ev): -18.8973 -18.8973 -18.7905 -18.7905 -5.6857 -5.6857 -5.4190 -5.4190 -3.9168 -3.9168 -3.6124 -3.6124 -3.3926 -3.3926 -3.1654 -3.1654 -0.1281 -0.1281 4.1732 4.1732 6.6710 6.6710 7.1312 7.1312 8.1209 8.1209 8.5274 8.5274 9.5663 9.5663 9.9404 9.9404 11.3518 11.3519 11.5409 11.5410 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.0934 0.2272 ( 3900 PWs) bands (ev): -18.8821 -18.8821 -18.7856 -18.7856 -5.6895 -5.6895 -5.4512 -5.4512 -3.9176 -3.9176 -3.6370 -3.6370 -3.4738 -3.4738 -3.2299 -3.2299 0.0354 0.0354 4.1436 4.1436 6.1833 6.1833 6.8567 6.8567 8.1017 8.1017 8.9006 8.9006 9.7337 9.7337 10.2992 10.2992 10.7064 10.7064 11.0184 11.0184 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.0934 0.4544 ( 3904 PWs) bands (ev): -18.8448 -18.8448 -18.7775 -18.7775 -5.7054 -5.7054 -5.5450 -5.5450 -3.9491 -3.9491 -3.7013 -3.7013 -3.5933 -3.5933 -3.3230 -3.3230 0.5071 0.5071 3.4646 3.4646 5.8262 5.8262 7.0647 7.0647 7.8916 7.8916 8.5438 8.5438 9.3412 9.3412 10.1274 10.1274 10.9693 10.9693 11.4587 11.4587 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.0934 0.6817 ( 3901 PWs) bands (ev): -18.8048 -18.8048 -18.7807 -18.7807 -5.7119 -5.7119 -5.6564 -5.6564 -3.9604 -3.9604 -3.8540 -3.8540 -3.5300 -3.5300 -3.4009 -3.4009 1.2667 1.2667 2.2957 2.2957 6.3310 6.3310 6.9484 6.9484 7.6925 7.6925 7.9316 7.9316 9.1763 9.1763 9.5052 9.5052 11.3883 11.3883 11.6894 11.6894 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0127 0.0127 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.5000-0.4902 0.0000 ( 3886 PWs) bands (ev): -18.8756 -18.8756 -18.8040 -18.8040 -5.6614 -5.6614 -5.5672 -5.5672 -3.8782 -3.8782 -3.8150 -3.8150 -3.3892 -3.3892 -3.1667 -3.1667 0.2337 0.2337 4.8496 4.8496 6.2727 6.2727 6.8870 6.8870 7.7732 7.7732 8.2622 8.2622 10.0262 10.0262 10.2547 10.2547 10.6973 10.6973 11.6800 11.6800 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 =-0.5000-0.4902 0.2272 ( 3910 PWs) bands (ev): -18.8622 -18.8622 -18.7975 -18.7975 -5.6663 -5.6663 -5.5757 -5.5757 -3.9246 -3.9246 -3.7688 -3.7688 -3.4847 -3.4847 -3.2357 -3.2357 0.3351 0.3351 4.3305 4.3305 6.4311 6.4311 6.7309 6.7309 7.9158 7.9158 8.2498 8.2498 9.9807 9.9807 10.2872 10.2872 11.1131 11.1131 11.7824 11.7825 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 =-0.5000-0.4902 0.4544 ( 3906 PWs) bands (ev): -18.8299 -18.8299 -18.7847 -18.7847 -5.6867 -5.6867 -5.6162 -5.6162 -3.9776 -3.9776 -3.7345 -3.7345 -3.6347 -3.6347 -3.3640 -3.3640 0.6514 0.6514 3.1823 3.1823 6.4839 6.4839 7.1340 7.1340 7.4051 7.4051 8.6692 8.6692 9.5197 9.5197 10.1978 10.1978 11.9449 11.9450 12.1337 12.1337 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 =-0.5000-0.4902 0.6817 ( 3916 PWs) bands (ev): -18.7971 -18.7971 -18.7809 -18.7809 -5.7062 -5.7062 -5.6793 -5.6793 -3.9634 -3.9634 -3.8684 -3.8684 -3.5718 -3.5718 -3.4746 -3.4746 1.2167 1.2167 2.0674 2.0674 6.5883 6.5883 6.8835 6.8835 7.7119 7.7119 8.2244 8.2244 9.9284 9.9284 10.0447 10.0447 12.3687 12.3687 12.5647 12.5652 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 =-0.5000-0.2568 0.0000 ( 3882 PWs) bands (ev): -18.8728 -18.8728 -18.8098 -18.8098 -5.6638 -5.6638 -5.5278 -5.5278 -3.8988 -3.8988 -3.7335 -3.7335 -3.3786 -3.3786 -3.1883 -3.1883 0.1254 0.1254 4.6078 4.6078 6.5284 6.5284 6.9432 6.9432 7.9966 7.9966 8.3342 8.3342 9.5976 9.5976 9.7929 9.7929 11.0167 11.0167 11.4742 11.4744 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 =-0.5000-0.2568 0.2272 ( 3906 PWs) bands (ev): -18.8597 -18.8597 -18.8028 -18.8028 -5.6668 -5.6668 -5.5467 -5.5467 -3.9317 -3.9317 -3.7132 -3.7132 -3.4696 -3.4696 -3.2486 -3.2486 0.2523 0.2523 4.2973 4.2973 6.3763 6.3763 6.7627 6.7627 7.9237 7.9237 8.5044 8.5044 9.6818 9.6818 10.3633 10.3633 10.9160 10.9160 11.3009 11.3009 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 =-0.5000-0.2568 0.4544 ( 3907 PWs) bands (ev): -18.8284 -18.8284 -18.7887 -18.7887 -5.6866 -5.6866 -5.6068 -5.6068 -3.9892 -3.9892 -3.7254 -3.7254 -3.5952 -3.5952 -3.3481 -3.3481 0.6306 0.6306 3.2975 3.2975 6.2209 6.2209 6.9791 6.9791 7.6461 7.6461 8.6569 8.6569 9.5317 9.5317 10.1589 10.1589 11.0595 11.0595 12.0992 12.0992 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 =-0.5000-0.2568 0.6817 ( 3903 PWs) bands (ev): -18.7974 -18.7974 -18.7831 -18.7831 -5.7090 -5.7090 -5.6813 -5.6813 -3.9989 -3.9989 -3.8430 -3.8430 -3.5744 -3.5744 -3.4081 -3.4081 1.2671 1.2671 2.1751 2.1751 6.4032 6.4032 6.7195 6.7195 7.8308 7.8308 8.2310 8.2310 9.6849 9.6849 9.9641 9.9641 11.3793 11.3793 11.9704 11.9705 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 =-0.5000-0.0234 0.0000 ( 3890 PWs) bands (ev): -18.8639 -18.8639 -18.8245 -18.8245 -5.6190 -5.6190 -5.4981 -5.4981 -3.8458 -3.8458 -3.6661 -3.6661 -3.3609 -3.3609 -3.2388 -3.2388 -0.0366 -0.0366 4.1795 4.1795 6.9266 6.9266 7.0828 7.0828 7.8654 7.8654 8.6867 8.6867 9.1269 9.1269 9.7453 9.7453 11.2551 11.2551 11.7482 11.7484 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.3276 0.3276 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.5000-0.0234 0.2272 ( 3907 PWs) bands (ev): -18.8519 -18.8519 -18.8162 -18.8162 -5.6318 -5.6318 -5.5259 -5.5259 -3.8925 -3.8925 -3.6537 -3.6537 -3.4492 -3.4492 -3.2718 -3.2718 0.1208 0.1208 4.1815 4.1815 6.1218 6.1218 7.0309 7.0309 7.8678 7.8678 9.0157 9.0157 9.3428 9.3428 10.5773 10.5773 10.6372 10.6372 11.0653 11.0653 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9994 0.9994 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.5000-0.0234 0.4544 ( 3904 PWs) bands (ev): -18.8236 -18.8236 -18.7987 -18.7987 -5.6744 -5.6744 -5.6046 -5.6046 -3.9756 -3.9756 -3.7358 -3.7358 -3.5127 -3.5127 -3.3190 -3.3190 0.5809 0.5809 3.5317 3.5317 5.6972 5.6972 7.0940 7.0940 7.8535 7.8535 8.6397 8.6397 9.4652 9.4652 10.3089 10.3089 10.4641 10.4641 11.3125 11.3125 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 =-0.5000-0.0234 0.6817 ( 3896 PWs) bands (ev): -18.7971 -18.7971 -18.7881 -18.7881 -5.7158 -5.7158 -5.6915 -5.6915 -4.0025 -4.0025 -3.8726 -3.8726 -3.4788 -3.4788 -3.3426 -3.3426 1.3302 1.3302 2.3552 2.3552 6.1671 6.1671 6.7506 6.7506 7.9263 7.9263 8.1345 8.1345 9.5397 9.5397 9.8302 9.8302 10.3312 10.3312 10.9300 10.9300 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 =-0.5000-1.1904 0.0000 ( 3894 PWs) bands (ev): -18.8543 -18.8543 -18.8370 -18.8370 -5.5569 -5.5569 -5.5227 -5.5227 -3.7282 -3.7282 -3.7279 -3.7279 -3.3628 -3.3628 -3.2562 -3.2562 -0.0903 -0.0903 3.9779 3.9779 7.0472 7.0472 7.1666 7.1666 7.7278 7.7278 8.7663 8.7663 8.7973 8.7973 10.9970 10.9970 11.0322 11.0322 11.2772 11.2772 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 =-0.5000-1.1904 0.2272 ( 3900 PWs) bands (ev): -18.8433 -18.8433 -18.8276 -18.8276 -5.5870 -5.5870 -5.5434 -5.5434 -3.8436 -3.8436 -3.6495 -3.6495 -3.4550 -3.4550 -3.2746 -3.2746 0.0726 0.0726 4.0967 4.0967 6.0223 6.0223 7.1292 7.1292 7.8194 7.8194 9.0996 9.0996 9.8012 9.8012 9.9480 9.9480 10.8511 10.8511 11.3695 11.3695 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.7834 0.7834 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.5000-1.1904 0.4544 ( 3894 PWs) bands (ev): -18.8179 -18.8179 -18.8070 -18.8070 -5.6594 -5.6594 -5.6148 -5.6148 -3.9527 -3.9527 -3.7483 -3.7483 -3.4718 -3.4718 -3.3086 -3.3086 0.5525 0.5525 3.6518 3.6518 5.4490 5.4490 7.3265 7.3265 7.8400 7.8400 8.6568 8.6568 9.3563 9.3563 10.3549 10.3549 10.5005 10.5006 10.7341 10.7341 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 =-0.5000-1.1904 0.6817 ( 3918 PWs) bands (ev): -18.7957 -18.7957 -18.7918 -18.7918 -5.7190 -5.7190 -5.7002 -5.7002 -3.9796 -3.9796 -3.9052 -3.9052 -3.3963 -3.3963 -3.3413 -3.3413 1.3402 1.3402 2.4201 2.4201 6.1599 6.1599 7.1403 7.1403 7.5671 7.5671 7.9363 7.9363 9.6559 9.6559 9.9961 9.9961 10.4019 10.4019 10.4438 10.4438 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 the Fermi energy is 9.1171 ev ! total energy = -148.54685635 Ry Harris-Foulkes estimate = -148.54685635 Ry estimated scf accuracy < 1.8E-09 Ry The total energy is the sum of the following terms: one-electron contribution = -1.92585912 Ry hartree contribution = 13.09362512 Ry xc contribution = -53.05607161 Ry ewald contribution = -106.65847349 Ry smearing contrib. (-TS) = -0.00007725 Ry convergence has been achieved in 9 iterations Writing output data file BaSi.save init_run : 1.64s CPU 1.74s WALL ( 1 calls) electrons : 61.66s CPU 62.88s WALL ( 1 calls) Called by init_run: wfcinit : 1.41s CPU 1.47s WALL ( 1 calls) potinit : 0.02s CPU 0.01s WALL ( 1 calls) Called by electrons: c_bands : 51.62s CPU 52.66s WALL ( 10 calls) sum_band : 9.40s CPU 9.51s WALL ( 10 calls) v_of_rho : 0.02s CPU 0.02s WALL ( 10 calls) v_h : 0.00s CPU 0.00s WALL ( 10 calls) v_xc : 0.02s CPU 0.02s WALL ( 10 calls) newd : 0.65s CPU 0.66s WALL ( 10 calls) mix_rho : 0.02s CPU 0.02s WALL ( 10 calls) Called by c_bands: init_us_2 : 0.15s CPU 0.15s WALL ( 1680 calls) cegterg : 47.96s CPU 48.68s WALL ( 800 calls) Called by sum_band: sum_band:bec : 3.29s CPU 3.29s WALL ( 800 calls) addusdens : 0.28s CPU 0.29s WALL ( 10 calls) Called by *egterg: h_psi : 31.75s CPU 32.33s WALL ( 3447 calls) s_psi : 2.12s CPU 2.17s WALL ( 3447 calls) g_psi : 0.08s CPU 0.07s WALL ( 2567 calls) cdiaghg : 11.44s CPU 11.65s WALL ( 3287 calls) cegterg:over : 1.10s CPU 1.15s WALL ( 2567 calls) cegterg:upda : 1.15s CPU 1.07s WALL ( 2567 calls) cegterg:last : 0.34s CPU 0.36s WALL ( 800 calls) cdiaghg:chol : 0.73s CPU 0.69s WALL ( 3287 calls) cdiaghg:inve : 0.30s CPU 0.31s WALL ( 3287 calls) cdiaghg:para : 0.72s CPU 0.69s WALL ( 6574 calls) Called by h_psi: h_psi:vloc : 26.99s CPU 27.49s WALL ( 3447 calls) h_psi:vnl : 4.66s CPU 4.77s WALL ( 3447 calls) add_vuspsi : 2.47s CPU 2.51s WALL ( 3447 calls) General routines calbec : 2.84s CPU 2.88s WALL ( 4247 calls) fft : 0.06s CPU 0.05s WALL ( 304 calls) ffts : 0.01s CPU 0.01s WALL ( 80 calls) fftw : 30.36s CPU 30.94s WALL ( 383588 calls) interpolate : 0.02s CPU 0.03s WALL ( 80 calls) Parallel routines fft_scatter : 10.51s CPU 11.15s WALL ( 383972 calls) PWSCF : 1m 7.51s CPU 1m10.97s WALL This run was terminated on: 14: 3:49 3Jan2017 =------------------------------------------------------------------------------= JOB DONE. =------------------------------------------------------------------------------=