Program PWSCF v.5.1.1 starts on 7Oct2015 at 22:23:54 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 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 37 24 7 1140 602 103 Max 38 25 8 1144 627 109 Sum 1799 1183 361 54789 29393 5055 bravais-lattice index = 14 lattice parameter (alat) = 8.3830 a.u. unit-cell volume = 547.9811 (a.u.)^3 number of atoms/cell = 3 number of atomic types = 3 number of electrons = 16.00 number of Kohn-Sham states= 24 kinetic-energy cutoff = 54.0000 Ry charge density cutoff = 327.0000 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)= 8.383048 celldm(2)= 1.000000 celldm(3)= 1.000000 celldm(4)= -0.199160 celldm(5)= -0.199160 celldm(6)= -0.199160 crystal axes: (cart. coord. in units of alat) a(1) = ( 1.000000 0.000000 0.000000 ) a(2) = ( -0.199160 0.979967 0.000000 ) a(3) = ( -0.199160 -0.243707 0.949180 ) reciprocal axes: (cart. coord. in units 2 pi/alat) b(1) = ( 1.000000 0.203232 0.262005 ) b(2) = ( 0.000000 1.020443 0.262005 ) b(3) = ( 0.000000 0.000000 1.053541 ) PseudoPot. # 1 for I read from file: /home/autes/Pseudo/I_MT_PBE_v_3_oleg_edit.UPF MD5 check sum: 1ab4f4b5fa7db8de97d041ab18f0a614 Pseudo is Norm-conserving, Zval = 7.0 Generated using "atomic" code by A. Dal Corso (Quantum ESPRESSO distribution) Using radial grid of 1247 points, 4 beta functions with: l(1) = 1 l(2) = 1 l(3) = 2 l(4) = 2 PseudoPot. # 2 for C read from file: /home/autes/Pseudo/C.rel-pbe-n-rrkjus_psl.1.0.0.UPF MD5 check sum: de79cff2a1a990998107dfc0a7a38bf3 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 1073 points, 6 beta functions with: l(1) = 0 l(2) = 0 l(3) = 1 l(4) = 1 l(5) = 1 l(6) = 1 Q(r) pseudized with 0 coefficients PseudoPot. # 3 for N read from file: /home/autes/Pseudo/N.rel-pbe-n-rrkjus_psl.1.0.0.UPF MD5 check sum: e87e56825df8daeb07642eb4d268bcfd Pseudo is Ultrasoft + core correction, Zval = 5.0 Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9656 Using radial grid of 1085 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 I 7.00 126.90450 I( 1.00) C 4.00 12.01070 C( 1.00) N 5.00 14.00670 N( 1.00) No symmetry found s frac. trans. isym = 1 identity cryst. s( 1) = ( 1 0 0 ) ( 0 1 0 ) ( 0 0 1 ) cart. s( 1) = ( 1.0000000 0.0000000 0.0000000 ) ( 0.0000000 1.0000000 -0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) double point group C_1 (1) there are 2 classes and 1 irreducible representations the character table: E -E G_2 1.00 -1.00 the symmetry operations in each class: E 1 -E -1 Cartesian axes number of k points= 112 Fermi-Dirac smearing, width (Ry)= 0.0010 cart. coord. in units 2pi/alat k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0046296 k( 2) = ( 0.0000000 0.0000000 0.1755902), wk = 0.0092593 k( 3) = ( 0.0000000 0.0000000 0.3511805), wk = 0.0092593 k( 4) = ( 0.0000000 0.0000000 -0.5267707), wk = 0.0046296 k( 5) = ( 0.0000000 0.1700738 0.0436674), wk = 0.0092593 k( 6) = ( 0.0000000 0.1700738 0.2192577), wk = 0.0092593 k( 7) = ( 0.0000000 0.1700738 0.3948479), wk = 0.0092593 k( 8) = ( 0.0000000 0.1700738 -0.4831033), wk = 0.0092593 k( 9) = ( 0.0000000 0.1700738 -0.3075130), wk = 0.0092593 k( 10) = ( 0.0000000 0.1700738 -0.1319228), wk = 0.0092593 k( 11) = ( 0.0000000 0.3401475 0.0873349), wk = 0.0092593 k( 12) = ( 0.0000000 0.3401475 0.2629251), wk = 0.0092593 k( 13) = ( 0.0000000 0.3401475 0.4385154), wk = 0.0092593 k( 14) = ( 0.0000000 0.3401475 -0.4394358), wk = 0.0092593 k( 15) = ( 0.0000000 0.3401475 -0.2638456), wk = 0.0092593 k( 16) = ( 0.0000000 0.3401475 -0.0882554), wk = 0.0092593 k( 17) = ( 0.0000000 -0.5102213 -0.1310023), wk = 0.0046296 k( 18) = ( 0.0000000 -0.5102213 0.0445879), wk = 0.0092593 k( 19) = ( 0.0000000 -0.5102213 0.2201782), wk = 0.0092593 k( 20) = ( 0.0000000 -0.5102213 -0.6577730), wk = 0.0046296 k( 21) = ( 0.1666667 0.0338720 0.0436674), wk = 0.0092593 k( 22) = ( 0.1666667 0.0338720 0.2192577), wk = 0.0092593 k( 23) = ( 0.1666667 0.0338720 0.3948479), wk = 0.0092593 k( 24) = ( 0.1666667 0.0338720 -0.4831033), wk = 0.0092593 k( 25) = ( 0.1666667 0.0338720 -0.3075130), wk = 0.0092593 k( 26) = ( 0.1666667 0.0338720 -0.1319228), wk = 0.0092593 k( 27) = ( 0.1666667 0.2039457 0.0873349), wk = 0.0092593 k( 28) = ( 0.1666667 0.2039457 0.2629251), wk = 0.0092593 k( 29) = ( 0.1666667 0.2039457 0.4385154), wk = 0.0092593 k( 30) = ( 0.1666667 0.2039457 -0.4394358), wk = 0.0092593 k( 31) = ( 0.1666667 0.2039457 -0.2638456), wk = 0.0092593 k( 32) = ( 0.1666667 0.2039457 -0.0882554), wk = 0.0092593 k( 33) = ( 0.1666667 0.3740195 0.1310023), wk = 0.0092593 k( 34) = ( 0.1666667 0.3740195 0.3065926), wk = 0.0092593 k( 35) = ( 0.1666667 0.3740195 0.4821828), wk = 0.0092593 k( 36) = ( 0.1666667 0.3740195 -0.3957684), wk = 0.0092593 k( 37) = ( 0.1666667 0.3740195 -0.2201782), wk = 0.0092593 k( 38) = ( 0.1666667 0.3740195 -0.0445879), wk = 0.0092593 k( 39) = ( 0.1666667 -0.4763494 -0.0873349), wk = 0.0092593 k( 40) = ( 0.1666667 -0.4763494 0.0882554), wk = 0.0092593 k( 41) = ( 0.1666667 -0.4763494 0.2638456), wk = 0.0092593 k( 42) = ( 0.1666667 -0.4763494 -0.6141056), wk = 0.0092593 k( 43) = ( 0.1666667 -0.4763494 -0.4385154), wk = 0.0092593 k( 44) = ( 0.1666667 -0.4763494 -0.2629251), wk = 0.0092593 k( 45) = ( 0.1666667 -0.3062756 -0.0436674), wk = 0.0092593 k( 46) = ( 0.1666667 -0.3062756 0.1319228), wk = 0.0092593 k( 47) = ( 0.1666667 -0.3062756 0.3075130), wk = 0.0092593 k( 48) = ( 0.1666667 -0.3062756 -0.5704382), wk = 0.0092593 k( 49) = ( 0.1666667 -0.3062756 -0.3948479), wk = 0.0092593 k( 50) = ( 0.1666667 -0.3062756 -0.2192577), wk = 0.0092593 k( 51) = ( 0.1666667 -0.1362018 0.0000000), wk = 0.0092593 k( 52) = ( 0.1666667 -0.1362018 0.1755902), wk = 0.0092593 k( 53) = ( 0.1666667 -0.1362018 0.3511805), wk = 0.0092593 k( 54) = ( 0.1666667 -0.1362018 -0.5267707), wk = 0.0092593 k( 55) = ( 0.1666667 -0.1362018 -0.3511805), wk = 0.0092593 k( 56) = ( 0.1666667 -0.1362018 -0.1755902), wk = 0.0092593 k( 57) = ( 0.3333333 0.0677439 0.0873349), wk = 0.0092593 k( 58) = ( 0.3333333 0.0677439 0.2629251), wk = 0.0092593 k( 59) = ( 0.3333333 0.0677439 0.4385154), wk = 0.0092593 k( 60) = ( 0.3333333 0.0677439 -0.4394358), wk = 0.0092593 k( 61) = ( 0.3333333 0.0677439 -0.2638456), wk = 0.0092593 k( 62) = ( 0.3333333 0.0677439 -0.0882554), wk = 0.0092593 k( 63) = ( 0.3333333 0.2378177 0.1310023), wk = 0.0092593 k( 64) = ( 0.3333333 0.2378177 0.3065926), wk = 0.0092593 k( 65) = ( 0.3333333 0.2378177 0.4821828), wk = 0.0092593 k( 66) = ( 0.3333333 0.2378177 -0.3957684), wk = 0.0092593 k( 67) = ( 0.3333333 0.2378177 -0.2201782), wk = 0.0092593 k( 68) = ( 0.3333333 0.2378177 -0.0445879), wk = 0.0092593 k( 69) = ( 0.3333333 0.4078914 0.1746698), wk = 0.0092593 k( 70) = ( 0.3333333 0.4078914 0.3502600), wk = 0.0092593 k( 71) = ( 0.3333333 0.4078914 0.5258502), wk = 0.0092593 k( 72) = ( 0.3333333 0.4078914 -0.3521010), wk = 0.0092593 k( 73) = ( 0.3333333 0.4078914 -0.1765107), wk = 0.0092593 k( 74) = ( 0.3333333 0.4078914 -0.0009205), wk = 0.0092593 k( 75) = ( 0.3333333 -0.4424774 -0.0436674), wk = 0.0092593 k( 76) = ( 0.3333333 -0.4424774 0.1319228), wk = 0.0092593 k( 77) = ( 0.3333333 -0.4424774 0.3075130), wk = 0.0092593 k( 78) = ( 0.3333333 -0.4424774 -0.5704382), wk = 0.0092593 k( 79) = ( 0.3333333 -0.4424774 -0.3948479), wk = 0.0092593 k( 80) = ( 0.3333333 -0.4424774 -0.2192577), wk = 0.0092593 k( 81) = ( 0.3333333 -0.2724036 -0.0000000), wk = 0.0092593 k( 82) = ( 0.3333333 -0.2724036 0.1755902), wk = 0.0092593 k( 83) = ( 0.3333333 -0.2724036 0.3511805), wk = 0.0092593 k( 84) = ( 0.3333333 -0.2724036 -0.5267707), wk = 0.0092593 k( 85) = ( 0.3333333 -0.2724036 -0.3511805), wk = 0.0092593 k( 86) = ( 0.3333333 -0.2724036 -0.1755902), wk = 0.0092593 k( 87) = ( 0.3333333 -0.1023299 0.0436674), wk = 0.0092593 k( 88) = ( 0.3333333 -0.1023299 0.2192577), wk = 0.0092593 k( 89) = ( 0.3333333 -0.1023299 0.3948479), wk = 0.0092593 k( 90) = ( 0.3333333 -0.1023299 -0.4831033), wk = 0.0092593 k( 91) = ( 0.3333333 -0.1023299 -0.3075130), wk = 0.0092593 k( 92) = ( 0.3333333 -0.1023299 -0.1319228), wk = 0.0092593 k( 93) = ( -0.5000000 -0.1016159 -0.1310023), wk = 0.0046296 k( 94) = ( -0.5000000 -0.1016159 0.0445879), wk = 0.0092593 k( 95) = ( -0.5000000 -0.1016159 0.2201782), wk = 0.0092593 k( 96) = ( -0.5000000 -0.1016159 -0.6577730), wk = 0.0046296 k( 97) = ( -0.5000000 0.0684579 -0.0873349), wk = 0.0092593 k( 98) = ( -0.5000000 0.0684579 0.0882554), wk = 0.0092593 k( 99) = ( -0.5000000 0.0684579 0.2638456), wk = 0.0092593 k( 100) = ( -0.5000000 0.0684579 -0.6141056), wk = 0.0092593 k( 101) = ( -0.5000000 0.0684579 -0.4385154), wk = 0.0092593 k( 102) = ( -0.5000000 0.0684579 -0.2629251), wk = 0.0092593 k( 103) = ( -0.5000000 0.2385317 -0.0436674), wk = 0.0092593 k( 104) = ( -0.5000000 0.2385317 0.1319228), wk = 0.0092593 k( 105) = ( -0.5000000 0.2385317 0.3075130), wk = 0.0092593 k( 106) = ( -0.5000000 0.2385317 -0.5704382), wk = 0.0092593 k( 107) = ( -0.5000000 0.2385317 -0.3948479), wk = 0.0092593 k( 108) = ( -0.5000000 0.2385317 -0.2192577), wk = 0.0092593 k( 109) = ( -0.5000000 -0.6118372 -0.2620046), wk = 0.0046296 k( 110) = ( -0.5000000 -0.6118372 -0.0864144), wk = 0.0092593 k( 111) = ( -0.5000000 -0.6118372 0.0891758), wk = 0.0092593 k( 112) = ( -0.5000000 -0.6118372 -0.7887754), wk = 0.0046296 cryst. coord. k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0046296 k( 2) = ( 0.0000000 0.0000000 0.1666667), wk = 0.0092593 k( 3) = ( 0.0000000 0.0000000 0.3333333), wk = 0.0092593 k( 4) = ( 0.0000000 0.0000000 -0.5000000), wk = 0.0046296 k( 5) = ( 0.0000000 0.1666667 -0.0000000), wk = 0.0092593 k( 6) = ( 0.0000000 0.1666667 0.1666667), wk = 0.0092593 k( 7) = ( 0.0000000 0.1666667 0.3333333), wk = 0.0092593 k( 8) = ( 0.0000000 0.1666667 -0.5000000), wk = 0.0092593 k( 9) = ( 0.0000000 0.1666667 -0.3333333), wk = 0.0092593 k( 10) = ( 0.0000000 0.1666667 -0.1666667), wk = 0.0092593 k( 11) = ( 0.0000000 0.3333333 -0.0000000), wk = 0.0092593 k( 12) = ( 0.0000000 0.3333333 0.1666667), wk = 0.0092593 k( 13) = ( 0.0000000 0.3333333 0.3333333), wk = 0.0092593 k( 14) = ( 0.0000000 0.3333333 -0.5000000), wk = 0.0092593 k( 15) = ( 0.0000000 0.3333333 -0.3333333), wk = 0.0092593 k( 16) = ( 0.0000000 0.3333333 -0.1666667), wk = 0.0092593 k( 17) = ( 0.0000000 -0.5000000 0.0000000), wk = 0.0046296 k( 18) = ( 0.0000000 -0.5000000 0.1666667), wk = 0.0092593 k( 19) = ( 0.0000000 -0.5000000 0.3333333), wk = 0.0092593 k( 20) = ( 0.0000000 -0.5000000 -0.5000000), wk = 0.0046296 k( 21) = ( 0.1666667 0.0000000 -0.0000000), wk = 0.0092593 k( 22) = ( 0.1666667 0.0000000 0.1666667), wk = 0.0092593 k( 23) = ( 0.1666667 0.0000000 0.3333333), wk = 0.0092593 k( 24) = ( 0.1666667 0.0000000 -0.5000000), wk = 0.0092593 k( 25) = ( 0.1666667 0.0000000 -0.3333333), wk = 0.0092593 k( 26) = ( 0.1666667 0.0000000 -0.1666667), wk = 0.0092593 k( 27) = ( 0.1666667 0.1666667 -0.0000000), wk = 0.0092593 k( 28) = ( 0.1666667 0.1666667 0.1666667), wk = 0.0092593 k( 29) = ( 0.1666667 0.1666667 0.3333333), wk = 0.0092593 k( 30) = ( 0.1666667 0.1666667 -0.5000000), wk = 0.0092593 k( 31) = ( 0.1666667 0.1666667 -0.3333333), wk = 0.0092593 k( 32) = ( 0.1666667 0.1666667 -0.1666667), wk = 0.0092593 k( 33) = ( 0.1666667 0.3333333 -0.0000000), wk = 0.0092593 k( 34) = ( 0.1666667 0.3333333 0.1666667), wk = 0.0092593 k( 35) = ( 0.1666667 0.3333333 0.3333333), wk = 0.0092593 k( 36) = ( 0.1666667 0.3333333 -0.5000000), wk = 0.0092593 k( 37) = ( 0.1666667 0.3333333 -0.3333333), wk = 0.0092593 k( 38) = ( 0.1666667 0.3333333 -0.1666667), wk = 0.0092593 k( 39) = ( 0.1666667 -0.5000000 0.0000000), wk = 0.0092593 k( 40) = ( 0.1666667 -0.5000000 0.1666667), wk = 0.0092593 k( 41) = ( 0.1666667 -0.5000000 0.3333333), wk = 0.0092593 k( 42) = ( 0.1666667 -0.5000000 -0.5000000), wk = 0.0092593 k( 43) = ( 0.1666667 -0.5000000 -0.3333333), wk = 0.0092593 k( 44) = ( 0.1666667 -0.5000000 -0.1666667), wk = 0.0092593 k( 45) = ( 0.1666667 -0.3333333 0.0000000), wk = 0.0092593 k( 46) = ( 0.1666667 -0.3333333 0.1666667), wk = 0.0092593 k( 47) = ( 0.1666667 -0.3333333 0.3333333), wk = 0.0092593 k( 48) = ( 0.1666667 -0.3333333 -0.5000000), wk = 0.0092593 k( 49) = ( 0.1666667 -0.3333333 -0.3333333), wk = 0.0092593 k( 50) = ( 0.1666667 -0.3333333 -0.1666667), wk = 0.0092593 k( 51) = ( 0.1666667 -0.1666667 0.0000000), wk = 0.0092593 k( 52) = ( 0.1666667 -0.1666667 0.1666667), wk = 0.0092593 k( 53) = ( 0.1666667 -0.1666667 0.3333333), wk = 0.0092593 k( 54) = ( 0.1666667 -0.1666667 -0.5000000), wk = 0.0092593 k( 55) = ( 0.1666667 -0.1666667 -0.3333333), wk = 0.0092593 k( 56) = ( 0.1666667 -0.1666667 -0.1666667), wk = 0.0092593 k( 57) = ( 0.3333333 0.0000000 -0.0000000), wk = 0.0092593 k( 58) = ( 0.3333333 0.0000000 0.1666667), wk = 0.0092593 k( 59) = ( 0.3333333 0.0000000 0.3333333), wk = 0.0092593 k( 60) = ( 0.3333333 0.0000000 -0.5000000), wk = 0.0092593 k( 61) = ( 0.3333333 0.0000000 -0.3333333), wk = 0.0092593 k( 62) = ( 0.3333333 0.0000000 -0.1666667), wk = 0.0092593 k( 63) = ( 0.3333333 0.1666667 -0.0000000), wk = 0.0092593 k( 64) = ( 0.3333333 0.1666667 0.1666667), wk = 0.0092593 k( 65) = ( 0.3333333 0.1666667 0.3333333), wk = 0.0092593 k( 66) = ( 0.3333333 0.1666667 -0.5000000), wk = 0.0092593 k( 67) = ( 0.3333333 0.1666667 -0.3333333), wk = 0.0092593 k( 68) = ( 0.3333333 0.1666667 -0.1666667), wk = 0.0092593 k( 69) = ( 0.3333333 0.3333333 -0.0000000), wk = 0.0092593 k( 70) = ( 0.3333333 0.3333333 0.1666667), wk = 0.0092593 k( 71) = ( 0.3333333 0.3333333 0.3333333), wk = 0.0092593 k( 72) = ( 0.3333333 0.3333333 -0.5000000), wk = 0.0092593 k( 73) = ( 0.3333333 0.3333333 -0.3333333), wk = 0.0092593 k( 74) = ( 0.3333333 0.3333333 -0.1666667), wk = 0.0092593 k( 75) = ( 0.3333333 -0.5000000 0.0000000), wk = 0.0092593 k( 76) = ( 0.3333333 -0.5000000 0.1666667), wk = 0.0092593 k( 77) = ( 0.3333333 -0.5000000 0.3333333), wk = 0.0092593 k( 78) = ( 0.3333333 -0.5000000 -0.5000000), wk = 0.0092593 k( 79) = ( 0.3333333 -0.5000000 -0.3333333), wk = 0.0092593 k( 80) = ( 0.3333333 -0.5000000 -0.1666667), wk = 0.0092593 k( 81) = ( 0.3333333 -0.3333333 0.0000000), wk = 0.0092593 k( 82) = ( 0.3333333 -0.3333333 0.1666667), wk = 0.0092593 k( 83) = ( 0.3333333 -0.3333333 0.3333333), wk = 0.0092593 k( 84) = ( 0.3333333 -0.3333333 -0.5000000), wk = 0.0092593 k( 85) = ( 0.3333333 -0.3333333 -0.3333333), wk = 0.0092593 k( 86) = ( 0.3333333 -0.3333333 -0.1666667), wk = 0.0092593 k( 87) = ( 0.3333333 -0.1666667 0.0000000), wk = 0.0092593 k( 88) = ( 0.3333333 -0.1666667 0.1666667), wk = 0.0092593 k( 89) = ( 0.3333333 -0.1666667 0.3333333), wk = 0.0092593 k( 90) = ( 0.3333333 -0.1666667 -0.5000000), wk = 0.0092593 k( 91) = ( 0.3333333 -0.1666667 -0.3333333), wk = 0.0092593 k( 92) = ( 0.3333333 -0.1666667 -0.1666667), wk = 0.0092593 k( 93) = ( -0.5000000 0.0000000 0.0000000), wk = 0.0046296 k( 94) = ( -0.5000000 0.0000000 0.1666667), wk = 0.0092593 k( 95) = ( -0.5000000 0.0000000 0.3333333), wk = 0.0092593 k( 96) = ( -0.5000000 0.0000000 -0.5000000), wk = 0.0046296 k( 97) = ( -0.5000000 0.1666667 0.0000000), wk = 0.0092593 k( 98) = ( -0.5000000 0.1666667 0.1666667), wk = 0.0092593 k( 99) = ( -0.5000000 0.1666667 0.3333333), wk = 0.0092593 k( 100) = ( -0.5000000 0.1666667 -0.5000000), wk = 0.0092593 k( 101) = ( -0.5000000 0.1666667 -0.3333333), wk = 0.0092593 k( 102) = ( -0.5000000 0.1666667 -0.1666667), wk = 0.0092593 k( 103) = ( -0.5000000 0.3333333 0.0000000), wk = 0.0092593 k( 104) = ( -0.5000000 0.3333333 0.1666667), wk = 0.0092593 k( 105) = ( -0.5000000 0.3333333 0.3333333), wk = 0.0092593 k( 106) = ( -0.5000000 0.3333333 -0.5000000), wk = 0.0092593 k( 107) = ( -0.5000000 0.3333333 -0.3333333), wk = 0.0092593 k( 108) = ( -0.5000000 0.3333333 -0.1666667), wk = 0.0092593 k( 109) = ( -0.5000000 -0.5000000 0.0000000), wk = 0.0046296 k( 110) = ( -0.5000000 -0.5000000 0.1666667), wk = 0.0092593 k( 111) = ( -0.5000000 -0.5000000 0.3333333), wk = 0.0092593 k( 112) = ( -0.5000000 -0.5000000 -0.5000000), wk = 0.0046296 Dense grid: 54789 G-vectors FFT dimensions: ( 50, 50, 50) Smooth grid: 29393 G-vectors FFT dimensions: ( 40, 40, 40) Largest allocated arrays est. size (Mb) dimensions Kohn-Sham Wavefunctions 0.06 Mb ( 162, 24) NL pseudopotentials 0.05 Mb ( 81, 44) Each V/rho on FFT grid 0.08 Mb ( 5000) Each G-vector array 0.01 Mb ( 1141) G-vector shells 0.01 Mb ( 992) Largest temporary arrays est. size (Mb) dimensions Auxiliary wavefunctions 0.24 Mb ( 162, 96) Each subspace H/S matrix 0.14 Mb ( 96, 96) Each matrix 0.03 Mb ( 44, 2, 24) Arrays for rho mixing 0.61 Mb ( 5000, 8) Check: negative/imaginary core charge= -0.000006 0.000000 Initial potential from superposition of free atoms starting charge 15.99987, renormalised to 16.00000 Starting wfc are 24 randomized atomic wfcs total cpu time spent up to now is 38.9 secs per-process dynamical memory: 28.6 Mb Self-consistent Calculation iteration # 1 ecut= 54.00 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 50.9 secs total energy = -55.66992679 Ry Harris-Foulkes estimate = -55.91330473 Ry estimated scf accuracy < 0.56541065 Ry iteration # 2 ecut= 54.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 3.53E-03, avg # of iterations = 1.7 total cpu time spent up to now is 57.0 secs total energy = -55.74857647 Ry Harris-Foulkes estimate = -55.76688402 Ry estimated scf accuracy < 0.05979888 Ry iteration # 3 ecut= 54.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 3.74E-04, avg # of iterations = 1.7 total cpu time spent up to now is 62.9 secs total energy = -55.75024058 Ry Harris-Foulkes estimate = -55.75501019 Ry estimated scf accuracy < 0.01687658 Ry iteration # 4 ecut= 54.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 1.05E-04, avg # of iterations = 1.8 total cpu time spent up to now is 68.7 secs total energy = -55.74975764 Ry Harris-Foulkes estimate = -55.75119713 Ry estimated scf accuracy < 0.00445761 Ry iteration # 5 ecut= 54.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 2.79E-05, avg # of iterations = 2.5 total cpu time spent up to now is 75.4 secs total energy = -55.75005991 Ry Harris-Foulkes estimate = -55.75013074 Ry estimated scf accuracy < 0.00023727 Ry iteration # 6 ecut= 54.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 1.48E-06, avg # of iterations = 3.7 total cpu time spent up to now is 83.4 secs total energy = -55.75008260 Ry Harris-Foulkes estimate = -55.75008701 Ry estimated scf accuracy < 0.00001212 Ry iteration # 7 ecut= 54.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 7.58E-08, avg # of iterations = 1.7 total cpu time spent up to now is 89.2 secs total energy = -55.75008437 Ry Harris-Foulkes estimate = -55.75008460 Ry estimated scf accuracy < 0.00000135 Ry iteration # 8 ecut= 54.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 8.42E-09, avg # of iterations = 2.0 total cpu time spent up to now is 96.1 secs total energy = -55.75008462 Ry Harris-Foulkes estimate = -55.75008475 Ry estimated scf accuracy < 0.00000045 Ry iteration # 9 ecut= 54.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 2.83E-09, avg # of iterations = 1.0 total cpu time spent up to now is 101.8 secs total energy = -55.75008464 Ry Harris-Foulkes estimate = -55.75008465 Ry estimated scf accuracy < 0.00000007 Ry iteration # 10 ecut= 54.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 4.65E-10, avg # of iterations = 2.0 total cpu time spent up to now is 108.6 secs End of self-consistent calculation k = 0.0000 0.0000 0.0000 ( 3657 PWs) bands (ev): -15.9822 -15.9822 -11.9500 -11.9500 -6.2564 -6.2564 -2.1177 -2.1177 -2.0519 -2.0519 -1.7070 -1.7070 -0.2135 -0.2135 0.4633 0.4633 4.5555 4.5555 4.8020 4.8020 4.8132 4.8132 6.3182 6.3182 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.1756 ( 3667 PWs) bands (ev): -15.9681 -15.9680 -11.9815 -11.9809 -6.0598 -6.0549 -2.2180 -2.2055 -2.0927 -2.0884 -2.0433 -2.0407 -0.3674 -0.3298 0.3386 0.3440 4.8448 4.8839 5.0209 5.0247 5.2031 5.2425 6.6350 6.6976 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.3512 ( 3670 PWs) bands (ev): -15.9394 -15.9393 -12.0428 -12.0422 -5.5507 -5.5435 -2.9419 -2.9263 -2.3273 -2.3260 -2.0760 -2.0753 -0.6552 -0.6296 0.2266 0.2318 5.3600 5.3730 5.5621 5.5874 5.9538 5.9701 7.4680 7.5050 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.0000-0.5268 ( 3684 PWs) bands (ev): -15.9248 -15.9248 -12.0726 -12.0726 -5.1574 -5.1574 -3.4580 -3.4580 -2.4101 -2.4101 -2.0773 -2.0773 -0.7833 -0.7833 0.2019 0.2019 5.6224 5.6224 5.8569 5.8569 6.3559 6.3559 8.0044 8.0044 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.1701 0.0437 ( 3667 PWs) bands (ev): -15.9681 -15.9680 -11.9815 -11.9809 -6.0598 -6.0549 -2.2180 -2.2055 -2.0927 -2.0884 -2.0433 -2.0407 -0.3674 -0.3298 0.3386 0.3440 4.8448 4.8839 5.0209 5.0247 5.2031 5.2425 6.6350 6.6976 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.1701 0.2193 ( 3668 PWs) bands (ev): -15.9459 -15.9458 -12.0554 -12.0547 -5.5351 -5.5306 -2.9055 -2.8994 -2.2198 -2.2186 -2.1147 -2.1133 -0.5018 -0.4968 0.1598 0.1614 5.4116 5.4139 5.6011 5.6506 5.8193 5.8197 6.8646 6.9029 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.1701 0.3948 ( 3662 PWs) bands (ev): -15.9251 -15.9251 -12.0717 -12.0710 -5.1475 -5.1450 -3.4526 -3.4508 -2.4673 -2.4561 -2.1504 -2.1378 -0.6003 -0.5878 0.1215 0.1315 5.6807 5.7011 5.8711 5.8947 6.2538 6.2590 7.6775 7.6927 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.1701-0.4831 ( 3674 PWs) bands (ev): -15.9270 -15.9269 -12.0149 -12.0142 -5.5664 -5.5588 -2.9851 -2.9677 -2.5963 -2.5849 -2.1626 -2.1474 -0.5866 -0.5466 0.2238 0.2439 5.3382 5.3826 5.5760 5.5919 6.0743 6.0883 8.2241 8.2392 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.1701-0.3075 ( 3675 PWs) bands (ev): -15.9495 -15.9493 -11.9394 -11.9382 -6.0966 -6.0871 -2.5721 -2.5507 -2.1936 -2.1630 -2.1083 -2.0739 -0.4253 -0.3525 0.3058 0.3376 4.7808 4.8863 5.0810 5.1125 5.4984 5.5071 7.7492 7.7941 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.1701-0.1319 ( 3675 PWs) bands (ev): -15.9698 -15.9696 -11.9224 -11.9212 -6.2849 -6.2770 -2.3377 -2.3222 -2.1230 -2.1170 -1.7489 -1.7238 -0.2910 -0.2148 0.3634 0.3855 4.5156 4.6430 4.8885 4.8995 5.0054 5.0202 7.0291 7.0984 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.3401 0.0873 ( 3670 PWs) bands (ev): -15.9394 -15.9393 -12.0428 -12.0422 -5.5507 -5.5435 -2.9419 -2.9263 -2.3273 -2.3260 -2.0760 -2.0753 -0.6552 -0.6296 0.2266 0.2318 5.3600 5.3730 5.5621 5.5874 5.9538 5.9701 7.4680 7.5050 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.3401 0.2629 ( 3662 PWs) bands (ev): -15.9251 -15.9251 -12.0717 -12.0710 -5.1475 -5.1450 -3.4526 -3.4508 -2.4673 -2.4561 -2.1504 -2.1378 -0.6003 -0.5878 0.1215 0.1315 5.6807 5.7011 5.8711 5.8947 6.2538 6.2590 7.6775 7.6927 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.3401 0.4385 ( 3670 PWs) bands (ev): -15.9211 -15.9211 -11.9994 -11.9987 -5.5627 -5.5627 -2.9860 -2.9777 -2.7854 -2.7843 -2.2085 -2.1964 -0.4003 -0.3776 0.1680 0.1719 5.2868 5.3287 5.6715 5.6928 6.0569 6.0575 8.1652 8.1656 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.3401-0.4394 ( 3672 PWs) bands (ev): -15.9313 -15.9312 -11.8928 -11.8920 -6.1225 -6.1172 -2.9829 -2.9724 -2.2749 -2.2471 -2.1521 -2.1074 -0.2832 -0.2358 0.3019 0.3282 4.6474 4.6996 5.2279 5.2382 5.6787 5.6873 7.8317 7.8456 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.3401-0.2638 ( 3675 PWs) bands (ev): -15.9453 -15.9452 -11.8615 -11.8602 -6.3312 -6.3221 -2.8657 -2.8492 -2.2154 -2.2092 -1.7885 -1.7715 -0.2508 -0.1751 0.3237 0.3692 4.3873 4.4900 4.9975 5.0207 5.3942 5.4091 7.7781 7.8037 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.3401-0.0883 ( 3675 PWs) bands (ev): -15.9495 -15.9493 -11.9394 -11.9382 -6.0966 -6.0871 -2.5721 -2.5507 -2.1936 -2.1630 -2.1083 -2.0739 -0.4253 -0.3525 0.3058 0.3376 4.7808 4.8863 5.0810 5.1125 5.4984 5.5071 7.7492 7.7941 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 = 0.0000-0.5102-0.1310 ( 3684 PWs) bands (ev): -15.9248 -15.9248 -12.0726 -12.0726 -5.1574 -5.1574 -3.4580 -3.4580 -2.4101 -2.4101 -2.0773 -2.0773 -0.7833 -0.7833 0.2019 0.2019 5.6224 5.6224 5.8569 5.8569 6.3559 6.3559 8.0044 8.0044 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 = 0.0000-0.5102 0.0446 ( 3674 PWs) bands (ev): -15.9270 -15.9269 -12.0149 -12.0142 -5.5664 -5.5588 -2.9851 -2.9677 -2.5963 -2.5849 -2.1626 -2.1474 -0.5866 -0.5466 0.2238 0.2439 5.3382 5.3826 5.5760 5.5919 6.0743 6.0883 8.2241 8.2392 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 = 0.0000-0.5102 0.2202 ( 3672 PWs) bands (ev): -15.9313 -15.9312 -11.8928 -11.8920 -6.1225 -6.1172 -2.9829 -2.9724 -2.2749 -2.2471 -2.1521 -2.1074 -0.2832 -0.2358 0.3019 0.3282 4.6474 4.6996 5.2279 5.2382 5.6787 5.6873 7.8317 7.8456 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 = 0.0000-0.5102-0.6578 ( 3670 PWs) bands (ev): -15.9333 -15.9333 -11.8280 -11.8280 -6.3473 -6.3473 -3.1289 -3.1289 -2.2567 -2.2567 -1.7971 -1.7971 -0.1608 -0.1608 0.3847 0.3847 4.3200 4.3200 5.0465 5.0465 5.5337 5.5337 7.5988 7.5988 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.0339 0.0437 ( 3667 PWs) bands (ev): -15.9681 -15.9680 -11.9815 -11.9809 -6.0598 -6.0549 -2.2180 -2.2055 -2.0927 -2.0884 -2.0433 -2.0407 -0.3674 -0.3298 0.3386 0.3440 4.8448 4.8839 5.0209 5.0247 5.2031 5.2425 6.6350 6.6976 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.0339 0.2193 ( 3668 PWs) bands (ev): -15.9459 -15.9458 -12.0554 -12.0547 -5.5351 -5.5306 -2.9055 -2.8994 -2.2198 -2.2186 -2.1147 -2.1133 -0.5018 -0.4968 0.1598 0.1614 5.4116 5.4139 5.6011 5.6506 5.8193 5.8197 6.8646 6.9029 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.0339 0.3948 ( 3662 PWs) bands (ev): -15.9251 -15.9251 -12.0717 -12.0710 -5.1475 -5.1450 -3.4526 -3.4508 -2.4673 -2.4561 -2.1504 -2.1378 -0.6003 -0.5878 0.1215 0.1315 5.6807 5.7011 5.8711 5.8947 6.2538 6.2590 7.6775 7.6927 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.0339-0.4831 ( 3674 PWs) bands (ev): -15.9270 -15.9269 -12.0149 -12.0142 -5.5664 -5.5588 -2.9851 -2.9677 -2.5963 -2.5849 -2.1626 -2.1474 -0.5866 -0.5466 0.2238 0.2439 5.3382 5.3826 5.5760 5.5919 6.0743 6.0883 8.2241 8.2392 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.0339-0.3075 ( 3675 PWs) bands (ev): -15.9495 -15.9493 -11.9394 -11.9382 -6.0966 -6.0871 -2.5721 -2.5507 -2.1936 -2.1630 -2.1083 -2.0739 -0.4253 -0.3525 0.3058 0.3376 4.7808 4.8863 5.0810 5.1125 5.4984 5.5071 7.7492 7.7941 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.0339-0.1319 ( 3675 PWs) bands (ev): -15.9698 -15.9696 -11.9224 -11.9212 -6.2849 -6.2770 -2.3377 -2.3222 -2.1230 -2.1170 -1.7489 -1.7238 -0.2910 -0.2148 0.3634 0.3855 4.5156 4.6430 4.8885 4.8995 5.0054 5.0202 7.0291 7.0984 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.2039 0.0873 ( 3668 PWs) bands (ev): -15.9459 -15.9458 -12.0554 -12.0547 -5.5351 -5.5306 -2.9055 -2.8994 -2.2198 -2.2186 -2.1147 -2.1133 -0.5018 -0.4968 0.1598 0.1614 5.4116 5.4139 5.6011 5.6506 5.8193 5.8197 6.8646 6.9029 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.2039 0.2629 ( 3672 PWs) bands (ev): -15.9289 -15.9289 -12.0890 -12.0890 -5.1314 -5.1314 -3.4340 -3.4340 -2.3452 -2.3452 -2.2669 -2.2666 -0.4291 -0.4291 0.1598 0.1599 5.7629 5.7629 5.9755 5.9776 6.0320 6.0320 7.1579 7.1579 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.2039 0.4385 ( 3671 PWs) bands (ev): -15.9233 -15.9233 -12.0209 -12.0209 -5.5514 -5.5483 -2.9718 -2.9650 -2.6435 -2.6349 -2.3478 -2.3466 -0.3271 -0.3048 0.2790 0.2824 5.4285 5.4633 5.6265 5.6301 5.9058 5.9242 8.1232 8.1538 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.2039-0.4394 ( 3669 PWs) bands (ev): -15.9347 -15.9345 -11.9140 -11.9133 -6.1117 -6.1041 -2.8187 -2.8040 -2.3335 -2.3306 -2.1534 -2.1397 -0.2699 -0.2101 0.3587 0.3698 4.7717 4.8519 5.1561 5.1579 5.5533 5.5753 8.7711 8.8049 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.2039-0.2638 ( 3670 PWs) bands (ev): -15.9514 -15.9512 -11.8776 -11.8761 -6.3198 -6.3099 -2.6762 -2.6578 -2.2422 -2.2419 -1.7818 -1.7602 -0.2837 -0.2104 0.3180 0.3218 4.4404 4.5583 5.0665 5.0719 5.2283 5.2481 8.1399 8.1753 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.2039-0.0883 ( 3664 PWs) bands (ev): -15.9571 -15.9569 -11.9512 -11.9498 -6.0836 -6.0748 -2.3771 -2.3483 -2.1839 -2.1785 -2.0855 -2.0843 -0.4157 -0.3828 0.2507 0.2612 4.7773 4.8911 5.1789 5.1925 5.3754 5.3788 7.3288 7.3848 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.3740 0.1310 ( 3662 PWs) bands (ev): -15.9251 -15.9251 -12.0717 -12.0710 -5.1475 -5.1450 -3.4526 -3.4508 -2.4673 -2.4561 -2.1504 -2.1378 -0.6003 -0.5878 0.1215 0.1315 5.6807 5.7011 5.8711 5.8947 6.2538 6.2590 7.6775 7.6927 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.3740 0.3066 ( 3671 PWs) bands (ev): -15.9233 -15.9233 -12.0209 -12.0209 -5.5514 -5.5483 -2.9718 -2.9650 -2.6435 -2.6349 -2.3478 -2.3466 -0.3271 -0.3048 0.2790 0.2824 5.4285 5.4633 5.6265 5.6301 5.9058 5.9242 8.1232 8.1538 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.3740 0.4822 ( 3662 PWs) bands (ev): -15.9275 -15.9274 -11.9000 -11.9000 -6.1118 -6.1104 -2.8972 -2.8963 -2.4798 -2.4784 -2.1684 -2.1558 -0.1560 -0.1367 0.3913 0.3925 4.7538 4.7760 5.2665 5.2697 5.5287 5.5290 8.6929 8.7299 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.3740-0.3958 ( 3664 PWs) bands (ev): -15.9334 -15.9333 -11.8291 -11.8284 -6.3467 -6.3415 -2.9913 -2.9824 -2.4030 -2.4000 -1.8011 -1.7929 -0.2226 -0.1903 0.3219 0.3341 4.3444 4.3919 5.1414 5.1625 5.4400 5.4475 8.3388 8.3484 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.3740-0.2202 ( 3677 PWs) bands (ev): -15.9354 -15.9352 -11.8860 -11.8845 -6.1250 -6.1159 -2.8031 -2.7831 -2.2999 -2.2806 -2.1426 -2.1158 -0.4624 -0.4256 0.1682 0.1934 4.6349 4.7044 5.3950 5.4161 5.6407 5.6535 8.1711 8.1885 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.3740-0.0446 ( 3666 PWs) bands (ev): -15.9313 -15.9311 -12.0073 -12.0059 -5.5656 -5.5563 -2.9617 -2.9465 -2.4293 -2.4010 -2.2431 -2.2092 -0.6632 -0.6422 0.0829 0.1030 5.3167 5.3654 5.6908 5.7018 6.0720 6.0814 7.9624 7.9847 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 = 0.1667-0.4763-0.0873 ( 3674 PWs) bands (ev): -15.9270 -15.9269 -12.0149 -12.0142 -5.5664 -5.5588 -2.9851 -2.9677 -2.5963 -2.5849 -2.1626 -2.1474 -0.5866 -0.5466 0.2238 0.2439 5.3382 5.3826 5.5760 5.5919 6.0743 6.0883 8.2241 8.2392 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 = 0.1667-0.4763 0.0883 ( 3669 PWs) bands (ev): -15.9347 -15.9345 -11.9140 -11.9133 -6.1117 -6.1041 -2.8187 -2.8040 -2.3335 -2.3306 -2.1534 -2.1397 -0.2699 -0.2101 0.3587 0.3698 4.7717 4.8519 5.1561 5.1579 5.5533 5.5753 8.7711 8.8049 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 = 0.1667-0.4763 0.2638 ( 3664 PWs) bands (ev): -15.9334 -15.9333 -11.8291 -11.8284 -6.3467 -6.3415 -2.9913 -2.9824 -2.4030 -2.4000 -1.8011 -1.7929 -0.2226 -0.1903 0.3219 0.3341 4.3444 4.3919 5.1414 5.1625 5.4400 5.4475 8.3388 8.3484 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 = 0.1667-0.4763-0.6141 ( 3673 PWs) bands (ev): -15.9246 -15.9246 -11.8510 -11.8502 -6.1404 -6.1383 -3.0196 -3.0195 -2.3509 -2.3283 -2.1672 -2.1305 -0.4090 -0.3921 0.1254 0.1258 4.5634 4.5763 5.4418 5.4704 5.7577 5.7577 7.9777 7.9885 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 = 0.1667-0.4763-0.4385 ( 3675 PWs) bands (ev): -15.9171 -15.9170 -11.9555 -11.9542 -5.5856 -5.5799 -3.0057 -2.9888 -2.7632 -2.7536 -2.2589 -2.2406 -0.6476 -0.6196 -0.0489 -0.0302 5.1825 5.2120 5.8466 5.8714 6.1961 6.2063 8.0773 8.0832 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 = 0.1667-0.4763-0.2629 ( 3684 PWs) bands (ev): -15.9182 -15.9181 -12.0347 -12.0335 -5.1651 -5.1598 -3.4819 -3.4778 -2.5053 -2.4674 -2.2643 -2.2156 -0.7607 -0.7506 0.0166 0.0391 5.6226 5.6400 5.8958 5.9222 6.4171 6.4316 8.3677 8.3986 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 = 0.1667-0.3063-0.0437 ( 3675 PWs) bands (ev): -15.9495 -15.9493 -11.9394 -11.9382 -6.0966 -6.0871 -2.5721 -2.5507 -2.1936 -2.1630 -2.1083 -2.0739 -0.4253 -0.3525 0.3058 0.3376 4.7808 4.8863 5.0810 5.1125 5.4984 5.5071 7.7492 7.7941 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 = 0.1667-0.3063 0.1319 ( 3670 PWs) bands (ev): -15.9514 -15.9512 -11.8776 -11.8761 -6.3198 -6.3099 -2.6762 -2.6578 -2.2422 -2.2419 -1.7818 -1.7602 -0.2837 -0.2104 0.3180 0.3218 4.4404 4.5583 5.0665 5.0719 5.2283 5.2481 8.1399 8.1753 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 = 0.1667-0.3063 0.3075 ( 3677 PWs) bands (ev): -15.9354 -15.9352 -11.8860 -11.8845 -6.1250 -6.1159 -2.8031 -2.7831 -2.2999 -2.2806 -2.1426 -2.1158 -0.4624 -0.4256 0.1682 0.1934 4.6349 4.7044 5.3950 5.4161 5.6407 5.6535 8.1711 8.1885 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 = 0.1667-0.3063-0.5704 ( 3675 PWs) bands (ev): -15.9171 -15.9170 -11.9555 -11.9542 -5.5856 -5.5799 -3.0057 -2.9888 -2.7632 -2.7536 -2.2589 -2.2406 -0.6476 -0.6196 -0.0489 -0.0302 5.1825 5.2120 5.8466 5.8714 6.1961 6.2063 8.0773 8.0832 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 = 0.1667-0.3063-0.3948 ( 3678 PWs) bands (ev): -15.9150 -15.9149 -12.0150 -12.0136 -5.1650 -5.1595 -3.4884 -3.4839 -2.5740 -2.5733 -2.2765 -2.2700 -0.7104 -0.6984 -0.1154 -0.1115 5.5708 5.5804 6.0285 6.0459 6.4125 6.4126 8.3531 8.3655 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 = 0.1667-0.3063-0.2193 ( 3666 PWs) bands (ev): -15.9313 -15.9311 -12.0073 -12.0059 -5.5656 -5.5563 -2.9617 -2.9465 -2.4293 -2.4010 -2.2431 -2.2092 -0.6632 -0.6422 0.0829 0.1030 5.3167 5.3654 5.6908 5.7018 6.0720 6.0814 7.9624 7.9847 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 = 0.1667-0.1362 0.0000 ( 3675 PWs) bands (ev): -15.9698 -15.9696 -11.9224 -11.9212 -6.2849 -6.2770 -2.3377 -2.3222 -2.1230 -2.1170 -1.7489 -1.7238 -0.2910 -0.2148 0.3634 0.3855 4.5156 4.6430 4.8885 4.8995 5.0054 5.0202 7.0291 7.0984 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 = 0.1667-0.1362 0.1756 ( 3664 PWs) bands (ev): -15.9571 -15.9569 -11.9512 -11.9498 -6.0836 -6.0748 -2.3771 -2.3483 -2.1839 -2.1785 -2.0855 -2.0843 -0.4157 -0.3828 0.2507 0.2612 4.7773 4.8911 5.1789 5.1925 5.3754 5.3788 7.3288 7.3848 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 = 0.1667-0.1362 0.3512 ( 3666 PWs) bands (ev): -15.9313 -15.9311 -12.0073 -12.0059 -5.5656 -5.5563 -2.9617 -2.9465 -2.4293 -2.4010 -2.2431 -2.2092 -0.6632 -0.6422 0.0829 0.1030 5.3167 5.3654 5.6908 5.7018 6.0720 6.0814 7.9624 7.9847 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 = 0.1667-0.1362-0.5268 ( 3684 PWs) bands (ev): -15.9182 -15.9181 -12.0347 -12.0335 -5.1651 -5.1598 -3.4819 -3.4778 -2.5053 -2.4674 -2.2643 -2.2156 -0.7606 -0.7506 0.0166 0.0391 5.6226 5.6400 5.8958 5.9222 6.4171 6.4316 8.3677 8.3986 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 = 0.1667-0.1362-0.3512 ( 3666 PWs) bands (ev): -15.9313 -15.9311 -12.0073 -12.0059 -5.5656 -5.5563 -2.9617 -2.9465 -2.4293 -2.4010 -2.2431 -2.2092 -0.6632 -0.6422 0.0829 0.1030 5.3167 5.3654 5.6908 5.7018 6.0720 6.0814 7.9624 7.9847 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 = 0.1667-0.1362-0.1756 ( 3664 PWs) bands (ev): -15.9571 -15.9569 -11.9512 -11.9498 -6.0836 -6.0748 -2.3771 -2.3483 -2.1839 -2.1785 -2.0855 -2.0843 -0.4157 -0.3828 0.2507 0.2612 4.7773 4.8911 5.1789 5.1925 5.3754 5.3788 7.3288 7.3848 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.0677 0.0873 ( 3670 PWs) bands (ev): -15.9394 -15.9393 -12.0428 -12.0422 -5.5507 -5.5435 -2.9419 -2.9263 -2.3273 -2.3260 -2.0760 -2.0753 -0.6552 -0.6296 0.2266 0.2318 5.3600 5.3730 5.5621 5.5874 5.9538 5.9701 7.4680 7.5050 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.0677 0.2629 ( 3662 PWs) bands (ev): -15.9251 -15.9251 -12.0717 -12.0710 -5.1475 -5.1450 -3.4526 -3.4508 -2.4673 -2.4561 -2.1504 -2.1378 -0.6003 -0.5878 0.1215 0.1315 5.6807 5.7011 5.8711 5.8947 6.2538 6.2590 7.6775 7.6927 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.0677 0.4385 ( 3670 PWs) bands (ev): -15.9211 -15.9211 -11.9994 -11.9987 -5.5627 -5.5627 -2.9860 -2.9777 -2.7854 -2.7843 -2.2085 -2.1964 -0.4003 -0.3776 0.1680 0.1719 5.2868 5.3287 5.6715 5.6928 6.0569 6.0575 8.1652 8.1656 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.0677-0.4394 ( 3672 PWs) bands (ev): -15.9313 -15.9312 -11.8928 -11.8920 -6.1225 -6.1172 -2.9829 -2.9724 -2.2749 -2.2471 -2.1521 -2.1074 -0.2832 -0.2358 0.3019 0.3282 4.6474 4.6996 5.2279 5.2382 5.6787 5.6873 7.8317 7.8456 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.0677-0.2638 ( 3675 PWs) bands (ev): -15.9453 -15.9452 -11.8615 -11.8602 -6.3312 -6.3221 -2.8657 -2.8492 -2.2154 -2.2092 -1.7885 -1.7715 -0.2508 -0.1751 0.3237 0.3692 4.3873 4.4900 4.9975 5.0207 5.3942 5.4091 7.7781 7.8037 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.0677-0.0883 ( 3675 PWs) bands (ev): -15.9495 -15.9493 -11.9394 -11.9382 -6.0966 -6.0871 -2.5721 -2.5507 -2.1936 -2.1630 -2.1083 -2.0739 -0.4253 -0.3525 0.3058 0.3376 4.7808 4.8863 5.0810 5.1125 5.4984 5.5071 7.7492 7.7941 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.2378 0.1310 ( 3662 PWs) bands (ev): -15.9251 -15.9251 -12.0717 -12.0710 -5.1475 -5.1450 -3.4526 -3.4508 -2.4673 -2.4561 -2.1504 -2.1378 -0.6003 -0.5878 0.1215 0.1315 5.6807 5.7011 5.8711 5.8947 6.2538 6.2590 7.6775 7.6927 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.2378 0.3066 ( 3671 PWs) bands (ev): -15.9233 -15.9233 -12.0209 -12.0209 -5.5514 -5.5483 -2.9718 -2.9650 -2.6435 -2.6349 -2.3478 -2.3466 -0.3271 -0.3048 0.2790 0.2824 5.4285 5.4633 5.6265 5.6301 5.9058 5.9242 8.1232 8.1538 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.2378 0.4822 ( 3662 PWs) bands (ev): -15.9275 -15.9274 -11.9000 -11.9000 -6.1118 -6.1104 -2.8972 -2.8963 -2.4798 -2.4784 -2.1684 -2.1558 -0.1560 -0.1367 0.3913 0.3925 4.7538 4.7760 5.2665 5.2697 5.5287 5.5290 8.6929 8.7300 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.2378-0.3958 ( 3664 PWs) bands (ev): -15.9334 -15.9333 -11.8291 -11.8284 -6.3467 -6.3415 -2.9913 -2.9824 -2.4030 -2.4000 -1.8011 -1.7929 -0.2226 -0.1903 0.3219 0.3341 4.3444 4.3919 5.1414 5.1625 5.4400 5.4475 8.3388 8.3484 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.2378-0.2202 ( 3677 PWs) bands (ev): -15.9354 -15.9352 -11.8860 -11.8845 -6.1250 -6.1159 -2.8031 -2.7831 -2.2999 -2.2806 -2.1426 -2.1158 -0.4624 -0.4256 0.1682 0.1934 4.6349 4.7044 5.3950 5.4161 5.6407 5.6535 8.1711 8.1885 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.2378-0.0446 ( 3666 PWs) bands (ev): -15.9313 -15.9311 -12.0073 -12.0059 -5.5656 -5.5563 -2.9617 -2.9465 -2.4293 -2.4010 -2.2431 -2.2092 -0.6632 -0.6422 0.0829 0.1030 5.3167 5.3654 5.6908 5.7018 6.0720 6.0814 7.9624 7.9847 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.4079 0.1747 ( 3670 PWs) bands (ev): -15.9211 -15.9211 -11.9994 -11.9987 -5.5627 -5.5627 -2.9860 -2.9777 -2.7854 -2.7843 -2.2085 -2.1964 -0.4003 -0.3776 0.1680 0.1719 5.2868 5.3287 5.6715 5.6928 6.0569 6.0575 8.1652 8.1656 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.4079 0.3503 ( 3662 PWs) bands (ev): -15.9275 -15.9274 -11.9000 -11.9000 -6.1118 -6.1104 -2.8972 -2.8963 -2.4798 -2.4784 -2.1684 -2.1558 -0.1560 -0.1367 0.3913 0.3925 4.7538 4.7760 5.2665 5.2697 5.5287 5.5290 8.6929 8.7299 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.4079 0.5259 ( 3687 PWs) bands (ev): -15.9275 -15.9275 -11.8126 -11.8126 -6.3498 -6.3498 -2.8537 -2.8537 -2.7045 -2.7040 -1.8036 -1.8036 -0.2166 -0.2166 0.2928 0.2928 4.3558 4.3558 5.3248 5.3248 5.3523 5.3546 9.4801 9.4803 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.4079-0.3521 ( 3673 PWs) bands (ev): -15.9214 -15.9214 -11.8304 -11.8296 -6.1489 -6.1448 -2.8716 -2.8622 -2.5434 -2.5418 -2.1606 -2.1549 -0.5259 -0.5219 0.0002 0.0015 4.5473 4.5637 5.6421 5.6458 5.7024 5.7044 9.0429 9.0439 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.4079-0.1765 ( 3684 PWs) bands (ev): -15.9152 -15.9151 -11.9332 -11.9318 -5.5931 -5.5851 -2.9976 -2.9819 -2.6266 -2.6063 -2.4038 -2.4016 -0.7954 -0.7924 -0.1713 -0.1708 5.1439 5.1654 6.0252 6.0278 6.2052 6.2075 8.7198 8.7295 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.4079-0.0009 ( 3678 PWs) bands (ev): -15.9150 -15.9149 -12.0150 -12.0136 -5.1650 -5.1595 -3.4884 -3.4839 -2.5740 -2.5733 -2.2765 -2.2700 -0.7104 -0.6984 -0.1154 -0.1115 5.5708 5.5804 6.0285 6.0459 6.4125 6.4126 8.3532 8.3655 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 = 0.3333-0.4425-0.0437 ( 3672 PWs) bands (ev): -15.9313 -15.9312 -11.8928 -11.8920 -6.1225 -6.1172 -2.9829 -2.9724 -2.2749 -2.2471 -2.1521 -2.1074 -0.2832 -0.2358 0.3019 0.3282 4.6474 4.6996 5.2279 5.2382 5.6787 5.6873 7.8317 7.8456 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 = 0.3333-0.4425 0.1319 ( 3664 PWs) bands (ev): -15.9334 -15.9333 -11.8291 -11.8284 -6.3467 -6.3415 -2.9913 -2.9824 -2.4030 -2.4000 -1.8011 -1.7929 -0.2226 -0.1903 0.3219 0.3341 4.3444 4.3919 5.1414 5.1625 5.4400 5.4475 8.3387 8.3483 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 = 0.3333-0.4425 0.3075 ( 3673 PWs) bands (ev): -15.9214 -15.9214 -11.8304 -11.8296 -6.1488 -6.1448 -2.8716 -2.8622 -2.5434 -2.5418 -2.1606 -2.1549 -0.5259 -0.5219 0.0002 0.0015 4.5473 4.5637 5.6421 5.6458 5.7024 5.7044 9.0429 9.0439 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 = 0.3333-0.4425-0.5704 ( 3678 PWs) bands (ev): -15.9072 -15.9072 -11.8947 -11.8939 -5.6046 -5.6023 -3.0012 -3.0009 -2.7272 -2.7249 -2.4605 -2.4512 -0.8580 -0.8439 -0.3579 -0.3574 5.0629 5.0668 6.1532 6.1646 6.2597 6.2600 8.6277 8.6356 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 = 0.3333-0.4425-0.3948 ( 3694 PWs) bands (ev): -15.9050 -15.9050 -11.9561 -11.9548 -5.1796 -5.1750 -3.5149 -3.5101 -2.5873 -2.5553 -2.4683 -2.4311 -0.9145 -0.9008 -0.3801 -0.3737 5.4020 5.4030 6.3057 6.3159 6.5147 6.5245 8.4691 8.4806 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 = 0.3333-0.4425-0.2193 ( 3675 PWs) bands (ev): -15.9171 -15.9170 -11.9555 -11.9542 -5.5856 -5.5799 -3.0057 -2.9888 -2.7632 -2.7536 -2.2589 -2.2406 -0.6476 -0.6196 -0.0489 -0.0302 5.1825 5.2120 5.8466 5.8714 6.1961 6.2063 8.0773 8.0832 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 = 0.3333-0.2724-0.0000 ( 3675 PWs) bands (ev): -15.9453 -15.9452 -11.8615 -11.8602 -6.3312 -6.3221 -2.8657 -2.8492 -2.2154 -2.2092 -1.7885 -1.7715 -0.2508 -0.1751 0.3237 0.3692 4.3873 4.4900 4.9975 5.0207 5.3942 5.4091 7.7781 7.8037 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 = 0.3333-0.2724 0.1756 ( 3677 PWs) bands (ev): -15.9354 -15.9352 -11.8860 -11.8845 -6.1250 -6.1159 -2.8031 -2.7831 -2.2999 -2.2806 -2.1426 -2.1158 -0.4624 -0.4256 0.1682 0.1934 4.6349 4.7044 5.3950 5.4161 5.6407 5.6535 8.1711 8.1885 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 = 0.3333-0.2724 0.3512 ( 3684 PWs) bands (ev): -15.9152 -15.9151 -11.9332 -11.9318 -5.5931 -5.5851 -2.9976 -2.9819 -2.6266 -2.6063 -2.4038 -2.4016 -0.7954 -0.7924 -0.1713 -0.1708 5.1439 5.1654 6.0252 6.0278 6.2052 6.2075 8.7198 8.7295 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 = 0.3333-0.2724-0.5268 ( 3694 PWs) bands (ev): -15.9050 -15.9050 -11.9561 -11.9548 -5.1796 -5.1750 -3.5149 -3.5101 -2.5873 -2.5553 -2.4683 -2.4311 -0.9145 -0.9008 -0.3801 -0.3737 5.4020 5.4030 6.3057 6.3159 6.5147 6.5245 8.4691 8.4806 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 = 0.3333-0.2724-0.3512 ( 3684 PWs) bands (ev): -15.9152 -15.9151 -11.9332 -11.9318 -5.5931 -5.5851 -2.9976 -2.9819 -2.6266 -2.6063 -2.4038 -2.4016 -0.7954 -0.7924 -0.1713 -0.1708 5.1439 5.1654 6.0252 6.0278 6.2052 6.2075 8.7199 8.7295 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 = 0.3333-0.2724-0.1756 ( 3677 PWs) bands (ev): -15.9354 -15.9352 -11.8860 -11.8845 -6.1250 -6.1159 -2.8031 -2.7831 -2.2999 -2.2806 -2.1426 -2.1158 -0.4624 -0.4256 0.1682 0.1934 4.6349 4.7044 5.3950 5.4161 5.6407 5.6535 8.1711 8.1885 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 = 0.3333-0.1023 0.0437 ( 3675 PWs) bands (ev): -15.9495 -15.9493 -11.9394 -11.9382 -6.0966 -6.0871 -2.5721 -2.5507 -2.1936 -2.1630 -2.1083 -2.0739 -0.4253 -0.3525 0.3058 0.3376 4.7808 4.8863 5.0810 5.1125 5.4984 5.5071 7.7492 7.7941 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 = 0.3333-0.1023 0.2193 ( 3666 PWs) bands (ev): -15.9313 -15.9311 -12.0073 -12.0059 -5.5656 -5.5563 -2.9617 -2.9465 -2.4293 -2.4010 -2.2431 -2.2092 -0.6632 -0.6422 0.0829 0.1030 5.3167 5.3654 5.6908 5.7018 6.0720 6.0814 7.9624 7.9847 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 = 0.3333-0.1023 0.3948 ( 3678 PWs) bands (ev): -15.9150 -15.9149 -12.0150 -12.0136 -5.1650 -5.1595 -3.4884 -3.4839 -2.5740 -2.5733 -2.2765 -2.2700 -0.7104 -0.6984 -0.1154 -0.1115 5.5708 5.5804 6.0285 6.0459 6.4125 6.4126 8.3532 8.3655 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 = 0.3333-0.1023-0.4831 ( 3675 PWs) bands (ev): -15.9171 -15.9170 -11.9555 -11.9542 -5.5856 -5.5799 -3.0057 -2.9888 -2.7632 -2.7536 -2.2589 -2.2406 -0.6476 -0.6196 -0.0489 -0.0302 5.1825 5.2120 5.8466 5.8714 6.1961 6.2063 8.0773 8.0832 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 = 0.3333-0.1023-0.3075 ( 3677 PWs) bands (ev): -15.9354 -15.9352 -11.8860 -11.8845 -6.1250 -6.1159 -2.8031 -2.7831 -2.2999 -2.2806 -2.1426 -2.1158 -0.4624 -0.4256 0.1682 0.1934 4.6349 4.7044 5.3950 5.4161 5.6407 5.6535 8.1711 8.1885 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 = 0.3333-0.1023-0.1319 ( 3670 PWs) bands (ev): -15.9514 -15.9512 -11.8776 -11.8761 -6.3198 -6.3099 -2.6762 -2.6578 -2.2422 -2.2419 -1.7818 -1.7602 -0.2837 -0.2104 0.3180 0.3218 4.4404 4.5583 5.0665 5.0719 5.2283 5.2481 8.1399 8.1753 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 =-0.5000-0.1016-0.1310 ( 3684 PWs) bands (ev): -15.9248 -15.9248 -12.0726 -12.0726 -5.1574 -5.1574 -3.4580 -3.4580 -2.4101 -2.4101 -2.0773 -2.0773 -0.7833 -0.7833 0.2019 0.2019 5.6224 5.6224 5.8569 5.8569 6.3559 6.3559 8.0044 8.0044 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 =-0.5000-0.1016 0.0446 ( 3674 PWs) bands (ev): -15.9270 -15.9269 -12.0149 -12.0142 -5.5664 -5.5588 -2.9851 -2.9677 -2.5963 -2.5849 -2.1626 -2.1474 -0.5866 -0.5466 0.2238 0.2439 5.3382 5.3826 5.5760 5.5919 6.0743 6.0883 8.2241 8.2392 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 =-0.5000-0.1016 0.2202 ( 3672 PWs) bands (ev): -15.9313 -15.9312 -11.8928 -11.8920 -6.1225 -6.1172 -2.9829 -2.9724 -2.2749 -2.2471 -2.1521 -2.1074 -0.2832 -0.2358 0.3019 0.3282 4.6474 4.6996 5.2279 5.2382 5.6787 5.6873 7.8317 7.8456 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 =-0.5000-0.1016-0.6578 ( 3670 PWs) bands (ev): -15.9333 -15.9333 -11.8280 -11.8280 -6.3473 -6.3473 -3.1289 -3.1289 -2.2567 -2.2567 -1.7971 -1.7971 -0.1608 -0.1608 0.3847 0.3847 4.3200 4.3200 5.0465 5.0465 5.5337 5.5337 7.5988 7.5988 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.0685-0.0873 ( 3674 PWs) bands (ev): -15.9270 -15.9269 -12.0149 -12.0142 -5.5664 -5.5588 -2.9851 -2.9677 -2.5963 -2.5849 -2.1626 -2.1474 -0.5866 -0.5466 0.2238 0.2439 5.3382 5.3826 5.5760 5.5919 6.0743 6.0883 8.2241 8.2392 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.0685 0.0883 ( 3669 PWs) bands (ev): -15.9347 -15.9345 -11.9140 -11.9133 -6.1117 -6.1041 -2.8187 -2.8040 -2.3335 -2.3306 -2.1534 -2.1397 -0.2699 -0.2101 0.3587 0.3698 4.7717 4.8519 5.1561 5.1579 5.5533 5.5753 8.7711 8.8049 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.0685 0.2638 ( 3664 PWs) bands (ev): -15.9334 -15.9333 -11.8291 -11.8284 -6.3467 -6.3415 -2.9913 -2.9824 -2.4030 -2.4000 -1.8011 -1.7929 -0.2226 -0.1903 0.3219 0.3341 4.3444 4.3919 5.1414 5.1625 5.4400 5.4475 8.3388 8.3484 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.0685-0.6141 ( 3673 PWs) bands (ev): -15.9246 -15.9246 -11.8510 -11.8502 -6.1404 -6.1383 -3.0196 -3.0195 -2.3509 -2.3283 -2.1672 -2.1305 -0.4090 -0.3921 0.1254 0.1258 4.5634 4.5763 5.4418 5.4704 5.7577 5.7577 7.9777 7.9885 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.0685-0.4385 ( 3675 PWs) bands (ev): -15.9171 -15.9170 -11.9555 -11.9542 -5.5856 -5.5799 -3.0057 -2.9888 -2.7632 -2.7536 -2.2589 -2.2406 -0.6476 -0.6196 -0.0489 -0.0302 5.1825 5.2120 5.8466 5.8714 6.1961 6.2063 8.0773 8.0832 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.0685-0.2629 ( 3684 PWs) bands (ev): -15.9182 -15.9181 -12.0347 -12.0335 -5.1651 -5.1598 -3.4819 -3.4778 -2.5053 -2.4674 -2.2643 -2.2156 -0.7606 -0.7506 0.0166 0.0391 5.6226 5.6400 5.8958 5.9222 6.4171 6.4316 8.3677 8.3986 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.2385-0.0437 ( 3672 PWs) bands (ev): -15.9313 -15.9312 -11.8928 -11.8920 -6.1225 -6.1172 -2.9829 -2.9724 -2.2749 -2.2471 -2.1521 -2.1074 -0.2832 -0.2358 0.3019 0.3282 4.6474 4.6996 5.2279 5.2382 5.6787 5.6873 7.8317 7.8456 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.2385 0.1319 ( 3664 PWs) bands (ev): -15.9334 -15.9333 -11.8291 -11.8284 -6.3467 -6.3415 -2.9913 -2.9824 -2.4030 -2.4000 -1.8011 -1.7929 -0.2226 -0.1903 0.3219 0.3341 4.3444 4.3919 5.1414 5.1625 5.4400 5.4475 8.3388 8.3484 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.2385 0.3075 ( 3673 PWs) bands (ev): -15.9214 -15.9214 -11.8304 -11.8296 -6.1489 -6.1448 -2.8716 -2.8622 -2.5434 -2.5418 -2.1606 -2.1549 -0.5259 -0.5219 0.0002 0.0015 4.5473 4.5637 5.6421 5.6458 5.7024 5.7044 9.0429 9.0439 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.2385-0.5704 ( 3678 PWs) bands (ev): -15.9072 -15.9072 -11.8947 -11.8939 -5.6046 -5.6023 -3.0012 -3.0009 -2.7272 -2.7249 -2.4605 -2.4512 -0.8580 -0.8439 -0.3579 -0.3574 5.0629 5.0668 6.1532 6.1646 6.2597 6.2600 8.6277 8.6356 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.2385-0.3948 ( 3694 PWs) bands (ev): -15.9050 -15.9050 -11.9561 -11.9548 -5.1796 -5.1750 -3.5149 -3.5101 -2.5873 -2.5553 -2.4683 -2.4311 -0.9145 -0.9008 -0.3801 -0.3737 5.4020 5.4030 6.3057 6.3159 6.5147 6.5245 8.4691 8.4806 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.2385-0.2193 ( 3675 PWs) bands (ev): -15.9171 -15.9170 -11.9555 -11.9542 -5.5856 -5.5799 -3.0057 -2.9888 -2.7632 -2.7536 -2.2589 -2.2406 -0.6476 -0.6196 -0.0489 -0.0302 5.1825 5.2120 5.8466 5.8714 6.1961 6.2063 8.0773 8.0832 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 =-0.5000-0.6118-0.2620 ( 3670 PWs) bands (ev): -15.9333 -15.9333 -11.8280 -11.8280 -6.3473 -6.3473 -3.1289 -3.1289 -2.2567 -2.2567 -1.7971 -1.7971 -0.1608 -0.1608 0.3847 0.3847 4.3200 4.3200 5.0465 5.0465 5.5337 5.5337 7.5988 7.5988 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 =-0.5000-0.6118-0.0864 ( 3673 PWs) bands (ev): -15.9246 -15.9246 -11.8510 -11.8502 -6.1404 -6.1383 -3.0196 -3.0195 -2.3509 -2.3283 -2.1672 -2.1305 -0.4090 -0.3921 0.1254 0.1258 4.5634 4.5763 5.4418 5.4704 5.7577 5.7577 7.9777 7.9885 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 =-0.5000-0.6118 0.0892 ( 3678 PWs) bands (ev): -15.9072 -15.9072 -11.8947 -11.8939 -5.6046 -5.6023 -3.0012 -3.0009 -2.7272 -2.7249 -2.4605 -2.4512 -0.8580 -0.8439 -0.3579 -0.3574 5.0629 5.0668 6.1532 6.1646 6.2597 6.2600 8.6277 8.6356 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 =-0.5000-0.6118-0.7888 ( 3674 PWs) bands (ev): -15.8985 -15.8985 -11.9154 -11.9154 -5.1875 -5.1875 -3.5248 -3.5248 -2.5849 -2.5849 -2.4933 -2.4933 -1.0842 -1.0842 -0.5986 -0.5986 5.2958 5.2958 6.5023 6.5023 6.5848 6.5848 8.7607 8.7613 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 3.1283 ev ! total energy = -55.75008467 Ry Harris-Foulkes estimate = -55.75008466 Ry estimated scf accuracy < 4.1E-09 Ry The total energy is the sum of the following terms: one-electron contribution = -22.12009114 Ry hartree contribution = 16.38828453 Ry xc contribution = -14.53105245 Ry ewald contribution = -35.48722561 Ry smearing contrib. (-TS) = 0.00000000 Ry convergence has been achieved in 10 iterations Writing output data file CIN.save init_run : 6.48s CPU 16.95s WALL ( 1 calls) electrons : 67.18s CPU 69.73s WALL ( 1 calls) Called by init_run: wfcinit : 2.25s CPU 5.26s WALL ( 1 calls) potinit : 0.39s CPU 2.14s WALL ( 1 calls) Called by electrons: c_bands : 57.11s CPU 58.08s WALL ( 10 calls) sum_band : 9.28s CPU 9.55s WALL ( 10 calls) v_of_rho : 0.21s CPU 1.08s WALL ( 11 calls) v_h : 0.02s CPU 0.08s WALL ( 11 calls) v_xc : 0.19s CPU 0.69s WALL ( 11 calls) newd : 0.43s CPU 0.70s WALL ( 11 calls) mix_rho : 0.26s CPU 1.07s WALL ( 10 calls) Called by c_bands: init_us_2 : 0.11s CPU 0.31s WALL ( 2352 calls) cegterg : 54.68s CPU 55.26s WALL ( 1120 calls) Called by sum_band: sum_band:bec : 0.04s CPU 0.21s WALL ( 1120 calls) addusdens : 0.12s CPU 0.13s WALL ( 10 calls) Called by *egterg: h_psi : 38.25s CPU 39.74s WALL ( 3798 calls) s_psi : 0.75s CPU 1.01s WALL ( 3798 calls) g_psi : 0.07s CPU 0.09s WALL ( 2566 calls) cdiaghg : 6.75s CPU 9.20s WALL ( 3686 calls) cegterg:over : 3.59s CPU 3.01s WALL ( 2566 calls) cegterg:upda : 0.49s CPU 0.58s WALL ( 2566 calls) cegterg:last : 0.32s CPU 0.32s WALL ( 1120 calls) Called by h_psi: h_psi:vloc : 34.29s CPU 35.50s WALL ( 3798 calls) h_psi:vnl : 3.90s CPU 4.12s WALL ( 3798 calls) add_vuspsi : 0.48s CPU 1.05s WALL ( 3798 calls) General routines calbec : 4.62s CPU 3.83s WALL ( 4918 calls) fft : 0.66s CPU 1.62s WALL ( 325 calls) ffts : 0.09s CPU 0.54s WALL ( 84 calls) fftw : 39.24s CPU 40.23s WALL ( 313912 calls) interpolate : 0.17s CPU 0.63s WALL ( 84 calls) Parallel routines fft_scatter : 27.55s CPU 29.06s WALL ( 314321 calls) PWSCF : 1m22.36s CPU 2m10.38s WALL This run was terminated on: 22:26: 4 7Oct2015 =------------------------------------------------------------------------------= JOB DONE. =------------------------------------------------------------------------------=