Program PWSCF v.5.1.1 starts on 21Jul2015 at 5:59:30 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 48 processors R & G space division: proc/nbgrp/npool/nimage = 48 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: a serial algorithm will be used Parallelization info -------------------- sticks: dense smooth PW G-vecs: dense smooth PW Min 33 30 9 745 642 111 Max 34 31 10 748 657 114 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 = 0.3000 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: /home/autes/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: /home/autes/Pseudo/Si.rel-pbe-nl-rrkjus_psl.1.0.0.UPF MD5 check sum: fdd4f0c14d34ff7e95251eb8672b2767 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, 6 beta functions with: l(1) = 0 l(2) = 0 l(3) = 1 l(4) = 1 l(5) = 1 l(6) = 1 Q(r) pseudized with 0 coefficients 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 s_h -s_h i -i G_3+ 1.00 -1.00 0.00 0.00 0.00 0.00 1.00 -1.00 G_4+ 1.00 -1.00 0.00 0.00 0.00 0.00 1.00 -1.00 G_3- 1.00 -1.00 0.00 0.00 0.00 0.00 -1.00 1.00 G_4- 1.00 -1.00 0.00 0.00 0.00 0.00 -1.00 1.00 imaginary part E -E C2 -C2 s_h -s_h i -i G_3+ 0.00 0.00 1.00 -1.00 1.00 -1.00 0.00 0.00 G_4+ 0.00 0.00 -1.00 1.00 -1.00 1.00 0.00 0.00 G_3- 0.00 0.00 1.00 -1.00 -1.00 1.00 0.00 0.00 G_4- 0.00 0.00 -1.00 1.00 1.00 -1.00 0.00 0.00 the symmetry operations in each class: E 1 C2 2 i 3 s_h 4 -E -1 -C2 -2 -i -3 -s_h -4 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 0.10 Mb ( 174, 36) NL pseudopotentials 0.13 Mb ( 87, 98) Each V/rho on FFT grid 0.04 Mb ( 2916) Each G-vector array 0.01 Mb ( 747) G-vector shells 0.00 Mb ( 376) Largest temporary arrays est. size (Mb) dimensions Auxiliary wavefunctions 0.38 Mb ( 174, 144) Each subspace H/S matrix 0.32 Mb ( 144, 144) Each matrix 0.11 Mb ( 98, 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 39.6 secs per-process dynamical memory: 40.8 Mb Self-consistent Calculation iteration # 1 ecut= 44.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 1.00E-02, avg # of iterations = 4.8 total cpu time spent up to now is 60.1 secs total energy = -145.13232510 Ry Harris-Foulkes estimate = -145.58966671 Ry estimated scf accuracy < 1.02385684 Ry iteration # 2 ecut= 44.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 3.66E-03, avg # of iterations = 2.4 total cpu time spent up to now is 71.1 secs total energy = -145.37083136 Ry Harris-Foulkes estimate = -145.40016673 Ry estimated scf accuracy < 0.08500338 Ry iteration # 3 ecut= 44.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 3.04E-04, avg # of iterations = 2.9 total cpu time spent up to now is 82.7 secs total energy = -145.38175659 Ry Harris-Foulkes estimate = -145.38500923 Ry estimated scf accuracy < 0.00894140 Ry iteration # 4 ecut= 44.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 3.19E-05, avg # of iterations = 4.1 total cpu time spent up to now is 97.6 secs total energy = -145.38357682 Ry Harris-Foulkes estimate = -145.38486246 Ry estimated scf accuracy < 0.00370262 Ry iteration # 5 ecut= 44.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 1.32E-05, avg # of iterations = 2.8 total cpu time spent up to now is 109.1 secs total energy = -145.38429755 Ry Harris-Foulkes estimate = -145.38425693 Ry estimated scf accuracy < 0.00027664 Ry iteration # 6 ecut= 44.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 9.88E-07, avg # of iterations = 3.5 total cpu time spent up to now is 121.7 secs total energy = -145.38432662 Ry Harris-Foulkes estimate = -145.38433255 Ry estimated scf accuracy < 0.00004677 Ry iteration # 7 ecut= 44.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 1.67E-07, avg # of iterations = 2.0 total cpu time spent up to now is 131.5 secs total energy = -145.38433200 Ry Harris-Foulkes estimate = -145.38433255 Ry estimated scf accuracy < 0.00000462 Ry iteration # 8 ecut= 44.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 1.65E-08, avg # of iterations = 3.2 total cpu time spent up to now is 144.1 secs total energy = -145.38433282 Ry Harris-Foulkes estimate = -145.38433336 Ry estimated scf accuracy < 0.00000134 Ry iteration # 9 ecut= 44.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 4.80E-09, avg # of iterations = 2.9 total cpu time spent up to now is 156.7 secs total energy = -145.38433315 Ry Harris-Foulkes estimate = -145.38433341 Ry estimated scf accuracy < 0.00000073 Ry iteration # 10 ecut= 44.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 2.61E-09, avg # of iterations = 2.1 total cpu time spent up to now is 166.5 secs total energy = -145.38433324 Ry Harris-Foulkes estimate = -145.38433325 Ry estimated scf accuracy < 0.00000003 Ry iteration # 11 ecut= 44.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 1.04E-10, avg # of iterations = 3.1 total cpu time spent up to now is 180.8 secs total energy = -145.38433325 Ry Harris-Foulkes estimate = -145.38433326 Ry estimated scf accuracy < 0.00000002 Ry iteration # 12 ecut= 44.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 8.21E-11, avg # of iterations = 1.9 total cpu time spent up to now is 190.4 secs total energy = -145.38433325 Ry Harris-Foulkes estimate = -145.38433326 Ry estimated scf accuracy < 0.00000001 Ry iteration # 13 ecut= 44.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 4.98E-11, avg # of iterations = 2.2 total cpu time spent up to now is 201.6 secs End of self-consistent calculation k = 0.0000 0.0000 0.0000 ( 3891 PWs) bands (ev): -22.0179 -22.0179 -17.8377 -17.8377 -9.6629 -9.6629 -6.7000 -6.7000 -5.9409 -5.9409 -4.5121 -4.5121 -3.2152 -3.2152 -1.4699 -1.4699 0.5447 0.5447 2.3149 2.3149 5.6958 5.6958 6.9407 6.9407 8.7531 8.7531 9.0079 9.0079 9.2166 9.2166 9.4928 9.4928 10.2708 10.2708 10.7416 10.7416 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.0000 0.2272 ( 3894 PWs) bands (ev): -21.8677 -21.8677 -18.1420 -18.1420 -9.5791 -9.5791 -6.7110 -6.7110 -6.0743 -6.0743 -3.9787 -3.9787 -3.3988 -3.3988 -1.4573 -1.4573 0.8181 0.8181 2.2946 2.2946 5.8881 5.8881 6.5293 6.5293 7.6725 7.6725 9.0901 9.0901 9.4549 9.4549 9.8307 9.8307 9.8689 9.8689 10.1609 10.1609 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.0000 0.4544 ( 3890 PWs) bands (ev): -21.4269 -21.4269 -18.9063 -18.9063 -9.2747 -9.2747 -7.1915 -7.1915 -5.8721 -5.8721 -3.9802 -3.9802 -2.6732 -2.6732 -1.3367 -1.3367 1.3757 1.3757 2.1838 2.1838 6.2034 6.2034 6.3969 6.3969 6.8344 6.8344 8.1175 8.1175 8.4843 8.4843 8.6329 8.6329 9.6044 9.6044 11.3586 11.3587 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0040 0.0040 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.0000 0.6817 ( 3900 PWs) bands (ev): -20.7289 -20.7289 -19.8443 -19.8443 -8.7182 -8.7182 -7.9731 -7.9731 -5.3245 -5.3245 -4.6472 -4.6472 -1.5565 -1.5565 -1.2067 -1.2067 1.8305 1.8305 2.0206 2.0206 6.4060 6.4060 6.6403 6.6403 6.8133 6.8133 7.1022 7.1022 7.7529 7.7529 8.1861 8.1861 8.9816 8.9816 10.0586 10.0586 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.2334-0.0000 ( 3865 PWs) bands (ev): -22.0167 -22.0167 -17.8371 -17.8371 -9.6613 -9.6613 -6.7486 -6.7486 -5.9313 -5.9313 -4.5229 -4.5229 -3.2465 -3.2465 -1.4725 -1.4725 0.8014 0.8014 2.1885 2.1885 5.9208 5.9208 7.1418 7.1418 8.0987 8.0987 8.6212 8.6212 9.4100 9.4100 9.7756 9.7756 9.8869 9.8869 10.4676 10.4676 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0158 0.0158 0.0000 0.0000 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): -21.8664 -21.8664 -18.1413 -18.1413 -9.5774 -9.5774 -6.7410 -6.7410 -6.0892 -6.0892 -3.9857 -3.9857 -3.4280 -3.4280 -1.4308 -1.4308 1.0298 1.0298 2.1513 2.1513 6.0861 6.0861 6.7147 6.7147 7.6932 7.6932 8.3542 8.3542 9.2736 9.2736 9.6686 9.6686 9.8459 9.8459 10.3861 10.3861 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.2334 0.4544 ( 3900 PWs) bands (ev): -21.4257 -21.4257 -18.9054 -18.9054 -9.2731 -9.2731 -7.1940 -7.1940 -5.9166 -5.9166 -4.0066 -4.0066 -2.6788 -2.6788 -1.2823 -1.2823 1.5027 1.5027 2.0567 2.0567 6.1649 6.1649 6.5145 6.5145 7.2202 7.2202 7.4331 7.4331 8.9129 8.9129 8.9846 8.9846 9.2812 9.2812 11.2656 11.2657 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 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): -20.7278 -20.7278 -19.8433 -19.8433 -8.7171 -8.7171 -7.9727 -7.9727 -5.3659 -5.3659 -4.6798 -4.6798 -1.5488 -1.5488 -1.1642 -1.1642 1.8645 1.8645 1.9755 1.9755 6.0766 6.0766 6.5161 6.5161 6.9405 6.9405 7.2631 7.2631 8.2245 8.2245 8.6552 8.6552 8.9428 8.9428 10.1566 10.1566 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.4668-0.0000 ( 3891 PWs) bands (ev): -22.0141 -22.0141 -17.8358 -17.8358 -9.6581 -9.6581 -6.8420 -6.8420 -5.9133 -5.9133 -4.5409 -4.5409 -3.3087 -3.3087 -1.4748 -1.4748 1.3854 1.3854 1.9651 1.9651 6.4234 6.4234 7.1016 7.1016 7.5911 7.5911 7.7254 7.7254 9.1346 9.1346 9.8088 9.8088 10.0237 10.0237 10.7751 10.7751 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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): -21.8639 -21.8639 -18.1399 -18.1399 -9.5741 -9.5741 -6.8045 -6.8045 -6.1121 -6.1121 -3.9967 -3.9967 -3.4858 -3.4858 -1.3840 -1.3840 1.5065 1.5065 1.9075 1.9075 6.5150 6.5150 7.0371 7.0371 7.2117 7.2117 7.7278 7.7278 8.9534 8.9534 9.3041 9.3041 10.0066 10.0066 10.9168 10.9168 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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): -21.4233 -21.4233 -18.9038 -18.9038 -9.2699 -9.2699 -7.1996 -7.1996 -6.0011 -6.0011 -4.0587 -4.0587 -2.6875 -2.6875 -1.1805 -1.1805 1.7309 1.7309 1.8662 1.8662 6.2691 6.2691 6.7247 6.7247 7.1644 7.1644 7.5606 7.5606 8.5351 8.5351 8.7339 8.7339 9.8551 9.8551 11.4619 11.4619 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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): -20.7256 -20.7256 -19.8413 -19.8413 -8.7147 -8.7147 -7.9720 -7.9720 -5.4456 -5.4456 -4.7436 -4.7436 -1.5305 -1.5305 -1.0831 -1.0831 1.8490 1.8490 1.9322 1.9322 6.0358 6.0358 6.3706 6.3706 7.4055 7.4055 7.6325 7.6325 8.0072 8.0072 8.1731 8.1731 10.1973 10.1973 10.9901 10.9901 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9305 0.9305 0.0001 0.0001 0.0000 0.0000 0.0000 0.0000 k = 0.0000-0.7002 0.0000 ( 3886 PWs) bands (ev): -22.0129 -22.0129 -17.8352 -17.8352 -9.6566 -9.6566 -6.8871 -6.8871 -5.9046 -5.9046 -4.5484 -4.5484 -3.3396 -3.3396 -1.4749 -1.4749 1.7927 1.7927 1.8063 1.8063 6.5353 6.5353 6.7470 6.7470 7.4138 7.4138 7.8767 7.8767 8.7648 8.7648 9.6353 9.6353 10.4600 10.4600 10.6452 10.6452 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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): -21.8627 -21.8627 -18.1392 -18.1392 -9.5724 -9.5724 -6.8374 -6.8374 -6.1206 -6.1206 -4.0010 -4.0010 -3.5144 -3.5144 -1.3630 -1.3630 1.7295 1.7295 1.8582 1.8582 6.6048 6.6048 6.7985 6.7985 7.3433 7.3433 7.6111 7.6111 8.9187 8.9187 8.9643 8.9643 10.5351 10.5351 10.5481 10.5481 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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): -21.4221 -21.4221 -18.9029 -18.9029 -9.2683 -9.2683 -7.2028 -7.2028 -6.0411 -6.0411 -4.0844 -4.0844 -2.6907 -2.6907 -1.1326 -1.1326 1.6837 1.6837 1.9508 1.9508 6.3370 6.3370 6.7996 6.7996 7.1174 7.1174 7.9308 7.9308 8.0571 8.0571 8.4939 8.4939 10.7647 10.7647 10.7788 10.7788 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9997 0.9997 0.2550 0.2550 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000-0.7002 0.6817 ( 3916 PWs) bands (ev): -20.7245 -20.7245 -19.8403 -19.8403 -8.7135 -8.7135 -7.9716 -7.9716 -5.4841 -5.4841 -4.7748 -4.7748 -1.5203 -1.5203 -1.0437 -1.0437 1.7929 1.7929 1.9418 1.9418 6.1362 6.1362 6.6024 6.6024 7.2842 7.2842 7.7698 7.7698 7.8498 7.8498 7.9444 7.9444 11.0487 11.0487 11.3940 11.3940 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9993 0.9993 0.0000 0.0000 0.0000 0.0000 k = 0.1667 0.1634-0.0000 ( 3865 PWs) bands (ev): -22.0167 -22.0167 -17.8371 -17.8371 -9.6613 -9.6613 -6.7486 -6.7486 -5.9313 -5.9313 -4.5229 -4.5229 -3.2465 -3.2465 -1.4725 -1.4725 0.8014 0.8014 2.1885 2.1885 5.9208 5.9208 7.1418 7.1418 8.0987 8.0987 8.6212 8.6212 9.4100 9.4100 9.7756 9.7756 9.8869 9.8869 10.4676 10.4676 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0158 0.0158 0.0000 0.0000 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): -21.8664 -21.8664 -18.1413 -18.1413 -9.5774 -9.5774 -6.7410 -6.7410 -6.0892 -6.0892 -3.9857 -3.9857 -3.4280 -3.4280 -1.4308 -1.4308 1.0298 1.0298 2.1513 2.1513 6.0861 6.0861 6.7147 6.7147 7.6932 7.6932 8.3542 8.3542 9.2736 9.2736 9.6686 9.6686 9.8459 9.8459 10.3861 10.3861 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 = 0.1667 0.1634 0.4544 ( 3900 PWs) bands (ev): -21.4257 -21.4257 -18.9054 -18.9054 -9.2731 -9.2731 -7.1940 -7.1940 -5.9166 -5.9166 -4.0066 -4.0066 -2.6788 -2.6788 -1.2823 -1.2823 1.5027 1.5027 2.0567 2.0567 6.1649 6.1649 6.5145 6.5145 7.2202 7.2202 7.4331 7.4331 8.9129 8.9129 8.9846 8.9846 9.2812 9.2812 11.2657 11.2657 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 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): -20.7278 -20.7278 -19.8433 -19.8433 -8.7171 -8.7171 -7.9727 -7.9727 -5.3659 -5.3659 -4.6798 -4.6798 -1.5488 -1.5488 -1.1642 -1.1642 1.8645 1.8645 1.9755 1.9755 6.0766 6.0766 6.5161 6.5161 6.9405 6.9405 7.2631 7.2631 8.2245 8.2245 8.6552 8.6552 8.9428 8.9428 10.1566 10.1566 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.3968-0.0000 ( 3884 PWs) bands (ev): -22.0142 -22.0142 -17.8355 -17.8355 -9.6584 -9.6584 -6.8410 -6.8410 -5.9193 -5.9193 -4.5291 -4.5291 -3.3120 -3.3120 -1.4709 -1.4709 1.3287 1.3287 1.9852 1.9852 6.3740 6.3740 7.4831 7.4831 7.5691 7.5691 7.6385 7.6385 8.7130 8.7130 9.9799 9.9799 10.2709 10.2709 10.6523 10.6523 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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): -21.8641 -21.8641 -18.1396 -18.1396 -9.5735 -9.5735 -6.8043 -6.8043 -6.1147 -6.1147 -3.9870 -3.9870 -3.4873 -3.4873 -1.3912 -1.3912 1.4726 1.4726 1.9120 1.9120 6.5136 6.5136 7.0185 7.0185 7.5008 7.5008 7.6114 7.6114 8.7532 8.7532 9.2001 9.2001 10.2057 10.2057 10.9268 10.9268 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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): -21.4234 -21.4234 -18.9037 -18.9037 -9.2680 -9.2680 -7.1992 -7.1992 -6.0007 -6.0007 -4.0586 -4.0586 -2.6828 -2.6828 -1.2025 -1.2025 1.7605 1.7605 1.8237 1.8237 6.2146 6.2146 6.7061 6.7061 7.3156 7.3156 7.4880 7.4880 8.7250 8.7250 8.8425 8.8425 9.5793 9.5793 11.7206 11.7208 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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): -20.7257 -20.7257 -19.8413 -19.8413 -8.7121 -8.7121 -7.9698 -7.9698 -5.4450 -5.4450 -4.7432 -4.7432 -1.5388 -1.5388 -1.1050 -1.1050 1.8548 1.8548 1.9286 1.9286 5.9700 5.9700 6.2731 6.2731 7.5247 7.5247 7.6014 7.6014 8.2896 8.2896 8.3733 8.3733 9.9857 9.9857 10.9487 10.9487 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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): -22.0129 -22.0129 -17.8352 -17.8352 -9.6566 -9.6566 -6.8872 -6.8872 -5.9041 -5.9041 -4.5489 -4.5489 -3.3394 -3.3394 -1.4749 -1.4749 1.7937 1.7937 1.8056 1.8056 6.2462 6.2462 7.3482 7.3482 7.4109 7.4109 7.8680 7.8680 8.2780 8.2780 9.6766 9.6766 10.3049 10.3049 11.1019 11.1020 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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): -21.8627 -21.8627 -18.1392 -18.1392 -9.5724 -9.5724 -6.8376 -6.8376 -6.1202 -6.1202 -4.0019 -4.0019 -3.5136 -3.5136 -1.3631 -1.3631 1.7253 1.7253 1.8624 1.8624 6.4107 6.4107 7.0183 7.0183 7.4069 7.4069 7.7594 7.7594 8.6005 8.6005 8.8447 8.8447 10.5674 10.5674 10.6812 10.6812 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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): -21.4221 -21.4221 -18.9029 -18.9029 -9.2683 -9.2683 -7.2028 -7.2028 -6.0410 -6.0410 -4.0844 -4.0844 -2.6908 -2.6908 -1.1319 -1.1319 1.6723 1.6723 1.9618 1.9618 6.3735 6.3735 6.6740 6.6740 7.2385 7.2385 7.8999 7.8999 8.0206 8.0206 8.6003 8.6003 10.2687 10.2687 11.2324 11.2324 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.8332 0.8332 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1667 0.6302 0.6817 ( 3919 PWs) bands (ev): -20.7245 -20.7245 -19.8403 -19.8403 -8.7135 -8.7135 -7.9716 -7.9716 -5.4841 -5.4841 -4.7748 -4.7748 -1.5205 -1.5205 -1.0427 -1.0427 1.7840 1.7840 1.9489 1.9489 6.1640 6.1640 6.4956 6.4956 7.4173 7.4173 7.6900 7.6900 7.9088 7.9088 7.9704 7.9704 10.8684 10.8684 11.3858 11.3858 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9999 0.9999 0.9950 0.9950 0.0000 0.0000 0.0000 0.0000 k = 0.1667-0.5368 0.0000 ( 3882 PWs) bands (ev): -22.0139 -22.0139 -17.8366 -17.8366 -9.6577 -9.6577 -6.8442 -6.8442 -5.9001 -5.9001 -4.5654 -4.5654 -3.3020 -3.3020 -1.4826 -1.4826 1.5347 1.5347 1.8870 1.8870 6.2749 6.2749 7.0852 7.0852 7.6305 7.6305 7.8761 7.8761 8.9315 8.9315 9.6690 9.6690 9.9350 9.9350 11.1956 11.1956 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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): -21.8637 -21.8637 -18.1404 -18.1404 -9.5753 -9.5753 -6.8050 -6.8050 -6.1061 -6.1061 -4.0173 -4.0173 -3.4817 -3.4817 -1.3699 -1.3699 1.5957 1.5957 1.8747 1.8747 6.4312 6.4312 6.8465 6.8465 7.2986 7.2986 8.0611 8.0611 8.8050 8.8050 8.9817 8.9817 10.2917 10.2917 10.8368 10.8368 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.2029 0.2029 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): -21.4231 -21.4231 -18.9040 -18.9040 -9.2738 -9.2738 -7.2005 -7.2005 -6.0017 -6.0017 -4.0589 -4.0589 -2.6964 -2.6964 -1.1359 -1.1359 1.6933 1.6933 1.9278 1.9278 6.4004 6.4004 6.7901 6.7901 6.9337 6.9337 7.6174 7.6174 8.2547 8.2547 8.5144 8.5144 10.4387 10.4387 11.0312 11.0312 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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): -20.7254 -20.7254 -19.8413 -19.8413 -8.7198 -8.7198 -7.9762 -7.9762 -5.4467 -5.4467 -4.7444 -4.7444 -1.5137 -1.5137 -1.0376 -1.0376 1.8221 1.8221 1.9523 1.9523 6.2318 6.2318 6.5909 6.5909 7.1241 7.1241 7.3880 7.3880 7.7821 7.7821 7.9612 7.9612 10.5129 10.5129 10.9831 10.9831 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9975 0.9975 0.0000 0.0000 0.0000 0.0000 k = 0.1667-0.3034 0.0000 ( 3878 PWs) bands (ev): -22.0163 -22.0163 -17.8382 -17.8382 -9.6606 -9.6606 -6.7526 -6.7526 -5.9117 -5.9117 -4.5583 -4.5583 -3.2368 -3.2368 -1.4845 -1.4845 0.9720 0.9720 2.0264 2.0264 6.1596 6.1596 7.2918 7.2918 8.1360 8.1360 8.1786 8.1786 9.2170 9.2170 9.7249 9.7249 10.0207 10.0207 10.5181 10.5181 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0010 0.0010 0.0000 0.0000 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): -21.8661 -21.8661 -18.1421 -18.1421 -9.5792 -9.5792 -6.7417 -6.7417 -6.0809 -6.0809 -4.0153 -4.0153 -3.4231 -3.4231 -1.4059 -1.4059 1.1590 1.1590 2.0217 2.0217 6.2053 6.2053 6.9129 6.9129 7.6813 7.6813 8.2386 8.2386 9.0381 9.0381 9.4420 9.4420 9.8802 9.8802 10.3384 10.3384 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 = 0.1667-0.3034 0.4544 ( 3904 PWs) bands (ev): -21.4254 -21.4254 -18.9058 -18.9058 -9.2789 -9.2789 -7.1953 -7.1953 -5.9180 -5.9180 -4.0069 -4.0069 -2.6934 -2.6934 -1.2119 -1.2119 1.5595 1.5595 2.0016 2.0016 6.2953 6.2953 6.3716 6.3716 7.2136 7.2136 7.7779 7.7779 8.3672 8.3672 8.7927 8.7927 9.3746 9.3746 11.2265 11.2265 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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): -20.7276 -20.7276 -19.8432 -19.8432 -8.7247 -8.7247 -7.9791 -7.9791 -5.3678 -5.3678 -4.6812 -4.6812 -1.5246 -1.5246 -1.0951 -1.0951 1.8715 1.8715 1.9739 1.9739 6.1285 6.1285 6.4069 6.4069 6.7302 6.7302 7.3767 7.3767 8.0181 8.0181 8.5628 8.5628 9.3028 9.3028 10.3043 10.3043 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.8570 0.8570 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1667-0.0700-0.0000 ( 3891 PWs) bands (ev): -22.0177 -22.0177 -17.8385 -17.8385 -9.6624 -9.6624 -6.7031 -6.7031 -5.9277 -5.9277 -4.5354 -4.5354 -3.2087 -3.2087 -1.4781 -1.4781 0.6399 0.6399 2.1988 2.1988 5.8721 5.8721 7.0574 7.0574 8.8771 8.8771 8.9983 8.9983 9.1745 9.1745 9.3455 9.3455 9.8535 9.8535 10.5761 10.5761 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1667-0.0700 0.2272 ( 3885 PWs) bands (ev): -21.8675 -21.8675 -18.1425 -18.1425 -9.5802 -9.5802 -6.7114 -6.7114 -6.0689 -6.0689 -3.9985 -3.9985 -3.3957 -3.3957 -1.4390 -1.4390 0.8881 0.8881 2.2001 2.2001 5.9897 5.9897 6.6335 6.6335 7.8871 7.8871 8.8779 8.8779 9.3002 9.3002 9.4877 9.4877 9.9644 9.9644 10.0559 10.0559 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 = 0.1667-0.0700 0.4544 ( 3904 PWs) bands (ev): -21.4267 -21.4267 -18.9065 -18.9065 -9.2786 -9.2786 -7.1924 -7.1924 -5.8731 -5.8731 -3.9804 -3.9804 -2.6837 -2.6837 -1.2881 -1.2881 1.4085 1.4085 2.1431 2.1431 6.1670 6.1670 6.2941 6.2941 7.2402 7.2402 8.0922 8.0922 8.1522 8.1522 8.6681 8.6681 9.6567 9.6567 10.7284 10.7284 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0252 0.0252 0.0003 0.0003 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1667-0.0700 0.6817 ( 3903 PWs) bands (ev): -20.7288 -20.7288 -19.8442 -19.8442 -8.7234 -8.7234 -7.9773 -7.9773 -5.3260 -5.3260 -4.6482 -4.6482 -1.5413 -1.5413 -1.1597 -1.1597 1.8401 1.8401 2.0194 2.0194 6.2720 6.2720 6.4840 6.4840 6.7102 6.7102 7.1581 7.1581 7.9710 7.9710 8.5412 8.5412 8.8765 8.8765 9.9797 9.9797 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9948 0.9948 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3333 0.3268-0.0000 ( 3891 PWs) bands (ev): -22.0141 -22.0141 -17.8358 -17.8358 -9.6581 -9.6581 -6.8420 -6.8420 -5.9133 -5.9133 -4.5409 -4.5409 -3.3087 -3.3087 -1.4748 -1.4748 1.3854 1.3854 1.9651 1.9651 6.4234 6.4234 7.1016 7.1016 7.5911 7.5911 7.7254 7.7254 9.1346 9.1346 9.8088 9.8088 10.0237 10.0237 10.7751 10.7751 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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): -21.8639 -21.8639 -18.1399 -18.1399 -9.5741 -9.5741 -6.8045 -6.8045 -6.1121 -6.1121 -3.9967 -3.9967 -3.4858 -3.4858 -1.3840 -1.3840 1.5065 1.5065 1.9075 1.9075 6.5150 6.5150 7.0371 7.0371 7.2117 7.2117 7.7278 7.7278 8.9534 8.9534 9.3041 9.3041 10.0066 10.0066 10.9168 10.9168 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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): -21.4233 -21.4233 -18.9038 -18.9038 -9.2699 -9.2699 -7.1996 -7.1996 -6.0011 -6.0011 -4.0587 -4.0587 -2.6875 -2.6875 -1.1805 -1.1805 1.7309 1.7309 1.8662 1.8662 6.2691 6.2691 6.7247 6.7247 7.1644 7.1644 7.5606 7.5606 8.5351 8.5351 8.7339 8.7339 9.8551 9.8551 11.4619 11.4619 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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): -20.7256 -20.7256 -19.8413 -19.8413 -8.7147 -8.7147 -7.9720 -7.9720 -5.4456 -5.4456 -4.7436 -4.7436 -1.5305 -1.5305 -1.0831 -1.0831 1.8490 1.8490 1.9322 1.9322 6.0358 6.0358 6.3706 6.3706 7.4055 7.4055 7.6325 7.6325 8.0072 8.0072 8.1731 8.1731 10.1973 10.1973 10.9901 10.9901 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9305 0.9305 0.0001 0.0001 0.0000 0.0000 0.0000 0.0000 k = 0.3333 0.5602-0.0000 ( 3899 PWs) bands (ev): -22.0129 -22.0129 -17.8352 -17.8352 -9.6566 -9.6566 -6.8872 -6.8872 -5.9041 -5.9041 -4.5489 -4.5489 -3.3394 -3.3394 -1.4749 -1.4749 1.7937 1.7937 1.8056 1.8056 6.2462 6.2462 7.3482 7.3482 7.4109 7.4109 7.8680 7.8680 8.2780 8.2780 9.6766 9.6766 10.3049 10.3049 11.1019 11.1020 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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): -21.8627 -21.8627 -18.1392 -18.1392 -9.5724 -9.5724 -6.8376 -6.8376 -6.1202 -6.1202 -4.0019 -4.0019 -3.5136 -3.5136 -1.3631 -1.3631 1.7253 1.7253 1.8624 1.8624 6.4107 6.4107 7.0183 7.0183 7.4069 7.4069 7.7594 7.7594 8.6005 8.6005 8.8447 8.8447 10.5674 10.5674 10.6812 10.6812 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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): -21.4221 -21.4221 -18.9029 -18.9029 -9.2683 -9.2683 -7.2028 -7.2028 -6.0410 -6.0410 -4.0844 -4.0844 -2.6908 -2.6908 -1.1319 -1.1319 1.6723 1.6723 1.9618 1.9618 6.3735 6.3735 6.6740 6.6740 7.2385 7.2385 7.8999 7.8999 8.0206 8.0206 8.6003 8.6003 10.2687 10.2687 11.2324 11.2324 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.8332 0.8332 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3333 0.5602 0.6817 ( 3919 PWs) bands (ev): -20.7245 -20.7245 -19.8403 -19.8403 -8.7135 -8.7135 -7.9716 -7.9716 -5.4841 -5.4841 -4.7748 -4.7748 -1.5205 -1.5205 -1.0427 -1.0427 1.7840 1.7840 1.9489 1.9489 6.1640 6.1640 6.4956 6.4956 7.4173 7.4173 7.6900 7.6900 7.9088 7.9088 7.9704 7.9704 10.8684 10.8684 11.3858 11.3858 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9999 0.9999 0.9950 0.9950 0.0000 0.0000 0.0000 0.0000 k = 0.3333 0.7936-0.0000 ( 3900 PWs) bands (ev): -22.0138 -22.0138 -17.8369 -17.8369 -9.6574 -9.6574 -6.8454 -6.8454 -5.8931 -5.8931 -4.5780 -4.5780 -3.2986 -3.2986 -1.4863 -1.4863 1.6882 1.6882 1.7681 1.7681 6.1256 6.1256 7.3625 7.3625 7.6476 7.6476 7.9606 7.9606 8.4605 8.4605 9.6463 9.6463 9.9584 9.9584 11.4995 11.4995 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9976 0.9976 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): -21.8636 -21.8636 -18.1407 -18.1407 -9.5759 -9.5759 -6.8055 -6.8055 -6.1028 -6.1028 -4.0280 -4.0280 -3.4791 -3.4791 -1.3632 -1.3632 1.6677 1.6677 1.8298 1.8298 6.3379 6.3379 6.8144 6.8144 7.4735 7.4735 8.4369 8.4369 8.5213 8.5213 8.5934 8.5934 10.4803 10.4803 10.7555 10.7555 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.7936 0.4544 ( 3903 PWs) bands (ev): -21.4230 -21.4230 -18.9041 -18.9041 -9.2757 -9.2757 -7.2011 -7.2011 -6.0020 -6.0020 -4.0590 -4.0590 -2.7008 -2.7008 -1.1133 -1.1133 1.6771 1.6771 1.9551 1.9551 6.4680 6.4680 6.8217 6.8217 6.9518 6.9518 7.3934 7.3934 8.2428 8.2428 8.4851 8.4851 10.5406 10.5406 11.1504 11.1506 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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): -20.7254 -20.7254 -19.8412 -19.8412 -8.7224 -8.7224 -7.9783 -7.9783 -5.4474 -5.4474 -4.7449 -4.7449 -1.5051 -1.5051 -1.0141 -1.0141 1.8045 1.8045 1.9653 1.9653 6.4215 6.4215 6.7494 6.7494 6.9093 6.9093 7.0846 7.0846 7.8373 7.8373 7.8941 7.8941 10.5517 10.5517 10.9567 10.9567 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 k = 0.3333-0.3734 0.0000 ( 3890 PWs) bands (ev): -22.0159 -22.0159 -17.8393 -17.8393 -9.6599 -9.6599 -6.7567 -6.7567 -5.8910 -5.8910 -4.5943 -4.5943 -3.2274 -3.2274 -1.4960 -1.4960 1.2462 1.2462 1.7521 1.7521 6.6403 6.6403 7.2912 7.2912 7.8894 7.8894 8.2528 8.2528 8.5140 8.5140 9.7380 9.7380 10.0419 10.0419 10.5123 10.5123 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 = 0.3333-0.3734 0.2272 ( 3907 PWs) bands (ev): -21.8657 -21.8657 -18.1429 -18.1429 -9.5810 -9.5810 -6.7425 -6.7425 -6.0721 -6.0721 -4.0448 -4.0448 -3.4180 -3.4180 -1.3826 -1.3826 1.3859 1.3859 1.7845 1.7845 6.5762 6.5762 7.1366 7.1366 7.2662 7.2662 8.3255 8.3255 8.6577 8.6577 9.1583 9.1583 10.1764 10.1764 10.4091 10.4091 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 = 0.3333-0.3734 0.4544 ( 3904 PWs) bands (ev): -21.4250 -21.4250 -18.9061 -18.9061 -9.2847 -9.2847 -7.1968 -7.1968 -5.9193 -5.9193 -4.0072 -4.0072 -2.7061 -2.7061 -1.1425 -1.1425 1.6803 1.6803 1.8735 1.8735 6.3797 6.3797 6.6034 6.6034 6.9342 6.9342 7.7978 7.7978 8.1966 8.1966 8.4952 8.4952 9.7980 9.7980 11.1441 11.1441 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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): -20.7274 -20.7274 -19.8432 -19.8432 -8.7324 -8.7324 -7.9855 -7.9855 -5.3699 -5.3699 -4.6825 -4.6825 -1.4989 -1.4989 -1.0255 -1.0255 1.8833 1.8833 1.9673 1.9673 6.1520 6.1520 6.2479 6.2479 6.7112 6.7112 7.2942 7.2942 7.9968 7.9968 8.3696 8.3696 9.9267 9.9267 10.4990 10.4990 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9663 0.9663 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3333-0.1400 0.0000 ( 3874 PWs) bands (ev): -22.0172 -22.0172 -17.8400 -17.8400 -9.6614 -9.6614 -6.7091 -6.7091 -5.9004 -5.9004 -4.5824 -4.5824 -3.1962 -3.1962 -1.4939 -1.4939 0.8911 0.8911 1.9010 1.9010 6.4161 6.4161 7.4032 7.4032 8.4853 8.4853 8.6601 8.6601 8.9802 8.9802 9.2188 9.2188 9.6079 9.6079 10.1949 10.1949 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3333-0.1400 0.2272 ( 3910 PWs) bands (ev): -21.8670 -21.8670 -18.1436 -18.1436 -9.5826 -9.5826 -6.7122 -6.7122 -6.0579 -6.0579 -4.0373 -4.0373 -3.3896 -3.3896 -1.4045 -1.4045 1.0869 1.0869 1.9427 1.9427 6.3844 6.3844 6.9167 6.9167 8.1062 8.1062 8.3967 8.3967 8.6018 8.6018 9.4672 9.4673 9.7995 9.7995 10.1731 10.1731 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0092 0.0092 0.0000 0.0000 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): -21.4262 -21.4262 -18.9069 -18.9069 -9.2863 -9.2863 -7.1943 -7.1943 -5.8752 -5.8752 -3.9808 -3.9808 -2.7020 -2.7020 -1.1928 -1.1928 1.5179 1.5179 2.0038 2.0038 6.1554 6.1554 6.5176 6.5176 7.2001 7.2001 7.9919 7.9919 8.0791 8.0791 8.6626 8.6626 9.7440 9.7440 10.1982 10.1982 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9763 0.9763 0.0635 0.0635 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3333-0.1400 0.6817 ( 3898 PWs) bands (ev): -20.7285 -20.7285 -19.8442 -19.8442 -8.7336 -8.7336 -7.9859 -7.9859 -5.3288 -5.3288 -4.6500 -4.6500 -1.5083 -1.5083 -1.0662 -1.0662 1.8751 1.8751 2.0022 2.0022 5.9569 5.9569 6.2777 6.2777 6.6652 6.6652 7.2721 7.2721 8.1149 8.1149 8.8285 8.8285 9.2869 9.2869 10.1655 10.1655 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0048 0.0048 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3333 0.0934-0.0000 ( 3878 PWs) bands (ev): -22.0163 -22.0163 -17.8382 -17.8382 -9.6606 -9.6606 -6.7526 -6.7526 -5.9117 -5.9117 -4.5583 -4.5583 -3.2368 -3.2368 -1.4845 -1.4845 0.9720 0.9720 2.0264 2.0264 6.1596 6.1596 7.2918 7.2918 8.1360 8.1360 8.1786 8.1786 9.2170 9.2170 9.7249 9.7249 10.0207 10.0207 10.5181 10.5181 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0010 0.0010 0.0000 0.0000 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): -21.8661 -21.8661 -18.1421 -18.1421 -9.5792 -9.5792 -6.7417 -6.7417 -6.0809 -6.0809 -4.0153 -4.0153 -3.4231 -3.4231 -1.4059 -1.4059 1.1590 1.1590 2.0217 2.0217 6.2053 6.2053 6.9129 6.9129 7.6813 7.6813 8.2386 8.2386 9.0381 9.0381 9.4420 9.4420 9.8802 9.8802 10.3384 10.3384 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.0934 0.4544 ( 3904 PWs) bands (ev): -21.4254 -21.4254 -18.9058 -18.9058 -9.2789 -9.2789 -7.1953 -7.1953 -5.9180 -5.9180 -4.0069 -4.0069 -2.6934 -2.6934 -1.2119 -1.2119 1.5595 1.5595 2.0016 2.0016 6.2953 6.2953 6.3716 6.3716 7.2136 7.2136 7.7779 7.7779 8.3672 8.3672 8.7927 8.7927 9.3746 9.3746 11.2265 11.2266 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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): -20.7276 -20.7276 -19.8432 -19.8432 -8.7247 -8.7247 -7.9791 -7.9791 -5.3678 -5.3678 -4.6812 -4.6812 -1.5246 -1.5246 -1.0951 -1.0951 1.8715 1.8715 1.9739 1.9739 6.1285 6.1285 6.4069 6.4069 6.7302 6.7302 7.3767 7.3767 8.0181 8.0181 8.5628 8.5628 9.3028 9.3028 10.3043 10.3043 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.8570 0.8570 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.5000-0.4902 0.0000 ( 3886 PWs) bands (ev): -22.0129 -22.0129 -17.8352 -17.8352 -9.6566 -9.6566 -6.8871 -6.8871 -5.9046 -5.9046 -4.5484 -4.5484 -3.3396 -3.3396 -1.4749 -1.4749 1.7927 1.7927 1.8063 1.8063 6.5353 6.5353 6.7470 6.7470 7.4138 7.4138 7.8767 7.8767 8.7648 8.7648 9.6353 9.6353 10.4600 10.4600 10.6452 10.6452 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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): -21.8627 -21.8627 -18.1392 -18.1392 -9.5724 -9.5724 -6.8374 -6.8374 -6.1206 -6.1206 -4.0010 -4.0010 -3.5144 -3.5144 -1.3630 -1.3630 1.7295 1.7295 1.8582 1.8582 6.6048 6.6048 6.7985 6.7985 7.3433 7.3433 7.6111 7.6111 8.9187 8.9187 8.9643 8.9643 10.5351 10.5351 10.5481 10.5481 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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): -21.4221 -21.4221 -18.9029 -18.9029 -9.2683 -9.2683 -7.2028 -7.2028 -6.0411 -6.0411 -4.0844 -4.0844 -2.6907 -2.6907 -1.1326 -1.1326 1.6837 1.6837 1.9508 1.9508 6.3370 6.3370 6.7996 6.7996 7.1174 7.1174 7.9308 7.9308 8.0571 8.0571 8.4939 8.4939 10.7647 10.7647 10.7788 10.7788 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9997 0.9997 0.2550 0.2550 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.5000-0.4902 0.6817 ( 3916 PWs) bands (ev): -20.7245 -20.7245 -19.8403 -19.8403 -8.7135 -8.7135 -7.9716 -7.9716 -5.4841 -5.4841 -4.7748 -4.7748 -1.5203 -1.5203 -1.0437 -1.0437 1.7929 1.7929 1.9418 1.9418 6.1362 6.1362 6.6024 6.6024 7.2842 7.2842 7.7698 7.7698 7.8498 7.8498 7.9444 7.9444 11.0487 11.0487 11.3940 11.3940 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9993 0.9993 0.0000 0.0000 0.0000 0.0000 k =-0.5000-0.2568 0.0000 ( 3882 PWs) bands (ev): -22.0139 -22.0139 -17.8366 -17.8366 -9.6577 -9.6577 -6.8442 -6.8442 -5.9001 -5.9001 -4.5654 -4.5654 -3.3020 -3.3020 -1.4826 -1.4826 1.5347 1.5347 1.8870 1.8870 6.2749 6.2749 7.0852 7.0852 7.6305 7.6305 7.8761 7.8761 8.9315 8.9315 9.6690 9.6690 9.9350 9.9350 11.1956 11.1957 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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): -21.8637 -21.8637 -18.1404 -18.1404 -9.5753 -9.5753 -6.8050 -6.8050 -6.1061 -6.1061 -4.0173 -4.0173 -3.4817 -3.4817 -1.3699 -1.3699 1.5957 1.5957 1.8747 1.8747 6.4312 6.4312 6.8465 6.8465 7.2986 7.2986 8.0611 8.0611 8.8050 8.8050 8.9817 8.9817 10.2917 10.2917 10.8368 10.8369 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.2029 0.2029 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): -21.4231 -21.4231 -18.9040 -18.9040 -9.2738 -9.2738 -7.2005 -7.2005 -6.0017 -6.0017 -4.0589 -4.0589 -2.6964 -2.6964 -1.1359 -1.1359 1.6933 1.6933 1.9278 1.9278 6.4004 6.4004 6.7901 6.7901 6.9337 6.9337 7.6174 7.6174 8.2547 8.2547 8.5144 8.5144 10.4387 10.4387 11.0312 11.0312 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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): -20.7254 -20.7254 -19.8413 -19.8413 -8.7198 -8.7198 -7.9762 -7.9762 -5.4467 -5.4467 -4.7444 -4.7444 -1.5137 -1.5137 -1.0376 -1.0376 1.8221 1.8221 1.9523 1.9523 6.2318 6.2318 6.5909 6.5909 7.1241 7.1241 7.3880 7.3880 7.7821 7.7821 7.9612 7.9612 10.5129 10.5129 10.9831 10.9831 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9975 0.9975 0.0000 0.0000 0.0000 0.0000 k =-0.5000-0.0234 0.0000 ( 3890 PWs) bands (ev): -22.0159 -22.0159 -17.8393 -17.8393 -9.6599 -9.6599 -6.7567 -6.7567 -5.8910 -5.8910 -4.5943 -4.5943 -3.2274 -3.2274 -1.4960 -1.4960 1.2462 1.2462 1.7521 1.7521 6.6403 6.6403 7.2912 7.2912 7.8894 7.8894 8.2528 8.2528 8.5140 8.5140 9.7380 9.7380 10.0419 10.0419 10.5123 10.5123 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 =-0.5000-0.0234 0.2272 ( 3907 PWs) bands (ev): -21.8657 -21.8657 -18.1429 -18.1429 -9.5810 -9.5810 -6.7425 -6.7425 -6.0721 -6.0721 -4.0448 -4.0448 -3.4180 -3.4180 -1.3826 -1.3826 1.3859 1.3859 1.7845 1.7845 6.5762 6.5762 7.1366 7.1366 7.2662 7.2662 8.3255 8.3255 8.6577 8.6577 9.1583 9.1583 10.1764 10.1764 10.4091 10.4091 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 =-0.5000-0.0234 0.4544 ( 3904 PWs) bands (ev): -21.4250 -21.4250 -18.9061 -18.9061 -9.2847 -9.2847 -7.1968 -7.1968 -5.9193 -5.9193 -4.0072 -4.0072 -2.7061 -2.7061 -1.1425 -1.1425 1.6803 1.6803 1.8735 1.8735 6.3797 6.3797 6.6034 6.6034 6.9342 6.9342 7.7978 7.7978 8.1966 8.1966 8.4952 8.4952 9.7980 9.7980 11.1441 11.1441 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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): -20.7274 -20.7274 -19.8432 -19.8432 -8.7324 -8.7324 -7.9855 -7.9855 -5.3699 -5.3699 -4.6825 -4.6825 -1.4989 -1.4989 -1.0255 -1.0255 1.8833 1.8833 1.9673 1.9673 6.1520 6.1520 6.2479 6.2479 6.7112 6.7112 7.2942 7.2942 7.9968 7.9968 8.3696 8.3696 9.9267 9.9267 10.4990 10.4990 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9663 0.9663 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.5000-1.1904 0.0000 ( 3894 PWs) bands (ev): -22.0170 -22.0170 -17.8407 -17.8407 -9.6610 -9.6610 -6.7121 -6.7121 -5.8863 -5.8863 -4.6063 -4.6063 -3.1901 -3.1901 -1.5016 -1.5016 1.1018 1.1018 1.6651 1.6651 7.1220 7.1220 7.5801 7.5801 7.9095 7.9095 8.0117 8.0117 8.9700 8.9700 9.4934 9.4934 9.5869 9.5869 9.8216 9.8216 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9999 0.9999 0.9056 0.9056 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.5000-1.1904 0.2272 ( 3900 PWs) bands (ev): -21.8668 -21.8668 -18.1442 -18.1442 -9.5838 -9.5838 -6.7127 -6.7127 -6.0522 -6.0522 -4.0564 -4.0564 -3.3866 -3.3866 -1.3882 -1.3882 1.2697 1.2697 1.7267 1.7267 6.9522 6.9522 7.1546 7.1546 7.3950 7.3950 8.0581 8.0581 8.8821 8.8821 9.2772 9.2772 10.0791 10.0791 10.1148 10.1148 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.2411 0.2411 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): -21.4260 -21.4260 -18.9071 -18.9071 -9.2901 -9.2901 -7.1953 -7.1953 -5.8762 -5.8762 -3.9810 -3.9810 -2.7099 -2.7099 -1.1458 -1.1458 1.6441 1.6441 1.8554 1.8554 6.4663 6.4663 6.6587 6.6587 6.6686 6.6686 7.9203 7.9203 8.0643 8.0643 9.0880 9.0880 9.5578 9.5578 10.0427 10.0427 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9999 0.9999 0.1679 0.1679 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.5000-1.1904 0.6817 ( 3918 PWs) bands (ev): -20.7283 -20.7283 -19.8442 -19.8442 -8.7387 -8.7387 -7.9901 -7.9901 -5.3302 -5.3302 -4.6509 -4.6509 -1.4906 -1.4906 -1.0194 -1.0194 1.9166 1.9166 1.9697 1.9697 5.9492 5.9492 5.9746 5.9746 6.7731 6.7731 7.3264 7.3264 8.0221 8.0221 8.9247 8.9247 9.8086 9.8086 10.3841 10.3842 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.8174 0.8174 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 the Fermi energy is 8.0425 ev ! total energy = -145.38433325 Ry Harris-Foulkes estimate = -145.38433325 Ry estimated scf accuracy < 1.7E-09 Ry The total energy is the sum of the following terms: one-electron contribution = -25.61169957 Ry hartree contribution = 24.36838584 Ry xc contribution = -50.82491539 Ry ewald contribution = -93.31592240 Ry smearing contrib. (-TS) = -0.00018173 Ry convergence has been achieved in 13 iterations Writing output data file BaSi.save init_run : 5.96s CPU 17.40s WALL ( 1 calls) electrons : 159.08s CPU 162.02s WALL ( 1 calls) Called by init_run: wfcinit : 3.21s CPU 4.28s WALL ( 1 calls) potinit : 0.36s CPU 1.43s WALL ( 1 calls) Called by electrons: c_bands : 137.20s CPU 138.47s WALL ( 13 calls) sum_band : 19.67s CPU 20.02s WALL ( 13 calls) v_of_rho : 0.22s CPU 1.03s WALL ( 14 calls) v_h : 0.04s CPU 0.04s WALL ( 14 calls) v_xc : 0.18s CPU 0.61s WALL ( 14 calls) newd : 1.79s CPU 1.97s WALL ( 14 calls) mix_rho : 0.37s CPU 1.08s WALL ( 13 calls) Called by c_bands: init_us_2 : 0.21s CPU 0.42s WALL ( 2160 calls) cegterg : 131.03s CPU 131.92s WALL ( 1040 calls) Called by sum_band: sum_band:bec : 1.41s CPU 1.86s WALL ( 1040 calls) addusdens : 0.41s CPU 0.41s WALL ( 13 calls) Called by *egterg: h_psi : 84.38s CPU 86.80s WALL ( 4141 calls) s_psi : 6.53s CPU 6.68s WALL ( 4141 calls) g_psi : 0.11s CPU 0.16s WALL ( 3021 calls) cdiaghg : 23.07s CPU 22.69s WALL ( 4061 calls) cegterg:over : 8.17s CPU 7.27s WALL ( 3021 calls) cegterg:upda : 0.76s CPU 1.69s WALL ( 3021 calls) cegterg:last : 0.36s CPU 0.75s WALL ( 1040 calls) Called by h_psi: h_psi:vloc : 72.04s CPU 73.65s WALL ( 4141 calls) h_psi:vnl : 12.24s CPU 12.93s WALL ( 4141 calls) add_vuspsi : 3.47s CPU 4.90s WALL ( 4141 calls) General routines calbec : 11.79s CPU 10.60s WALL ( 5181 calls) fft : 0.57s CPU 1.68s WALL ( 418 calls) ffts : 0.04s CPU 0.05s WALL ( 108 calls) fftw : 82.22s CPU 83.51s WALL ( 468972 calls) interpolate : 0.08s CPU 0.10s WALL ( 108 calls) Parallel routines fft_scatter : 48.28s CPU 48.99s WALL ( 469498 calls) PWSCF : 2m55.62s CPU 3m41.46s WALL This run was terminated on: 6: 3:11 21Jul2015 =------------------------------------------------------------------------------= JOB DONE. =------------------------------------------------------------------------------=