Program PWSCF v.5.1.1 starts on 18Jul2015 at 14:48:57 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 Ni.rel-pbe-n-rrkjus_psl.1.0.0.UPF: wavefunction(s) 3D 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 15 11 3 487 287 52 Max 16 12 5 496 302 60 Sum 757 547 187 23603 14205 2621 bravais-lattice index = 14 lattice parameter (alat) = 6.8388 a.u. unit-cell volume = 385.3037 (a.u.)^3 number of atoms/cell = 4 number of atomic types = 2 number of electrons = 30.00 number of Kohn-Sham states= 38 kinetic-energy cutoff = 42.0000 Ry charge density cutoff = 236.0000 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)= 6.838812 celldm(2)= 1.000000 celldm(3)= 1.391014 celldm(4)= 0.000000 celldm(5)= 0.000000 celldm(6)= -0.500003 crystal axes: (cart. coord. in units of alat) a(1) = ( 1.000000 0.000000 0.000000 ) a(2) = ( -0.500003 0.866024 0.000000 ) a(3) = ( 0.000000 0.000000 1.391014 ) reciprocal axes: (cart. coord. in units 2 pi/alat) b(1) = ( 1.000000 0.577355 -0.000000 ) b(2) = ( 0.000000 1.154703 -0.000000 ) b(3) = ( 0.000000 0.000000 0.718900 ) PseudoPot. # 1 for As read from file: /home/autes/Pseudo/As.rel-pbe-n-rrkjus_psl.1.0.0.UPF MD5 check sum: 91883ac77fc8b4c49e33555c42516b17 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 1209 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. # 2 for Ni read from file: /home/autes/Pseudo/Ni.rel-pbe-n-rrkjus_psl.1.0.0.UPF MD5 check sum: 9d95a5a85785a32f0d1fefdc4874c578 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 1195 points, 10 beta functions with: l(1) = 0 l(2) = 0 l(3) = 1 l(4) = 1 l(5) = 1 l(6) = 1 l(7) = 2 l(8) = 2 l(9) = 2 l(10) = 2 Q(r) pseudized with 0 coefficients atomic species valence mass pseudopotential As 5.00 74.92160 As( 1.00) Ni 10.00 58.69340 Ni( 1.00) 2 Sym. Ops. (no inversion) found ( 1 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 ) ( 0.6955068 ) double point group C_2 (2) there are 4 classes and 2 irreducible representations the character table: E -E C2 -C2 G_3 1.00 -1.00 0.00 0.00 G_4 1.00 -1.00 0.00 0.00 imaginary part E -E C2 -C2 G_3 0.00 0.00 1.00 -1.00 G_4 0.00 0.00 -1.00 1.00 the symmetry operations in each class: E 1 C2 2 -E -1 -C2 -2 Cartesian axes number of k points= 102 Fermi-Dirac smearing, width (Ry)= 0.0010 cart. coord. in units 2pi/alat k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0031250 k( 2) = ( 0.0000000 0.0000000 0.1437800), wk = 0.0062500 k( 3) = ( 0.0000000 0.0000000 0.2875601), wk = 0.0062500 k( 4) = ( 0.0000000 0.1443378 -0.0000000), wk = 0.0062500 k( 5) = ( 0.0000000 0.1443378 0.1437800), wk = 0.0125000 k( 6) = ( 0.0000000 0.1443378 0.2875601), wk = 0.0125000 k( 7) = ( 0.0000000 0.2886757 -0.0000000), wk = 0.0062500 k( 8) = ( 0.0000000 0.2886757 0.1437800), wk = 0.0125000 k( 9) = ( 0.0000000 0.2886757 0.2875601), wk = 0.0125000 k( 10) = ( 0.0000000 0.4330135 -0.0000000), wk = 0.0062500 k( 11) = ( 0.0000000 0.4330135 0.1437800), wk = 0.0125000 k( 12) = ( 0.0000000 0.4330135 0.2875601), wk = 0.0125000 k( 13) = ( 0.0000000 -0.5773514 0.0000000), wk = 0.0031250 k( 14) = ( 0.0000000 -0.5773514 0.1437800), wk = 0.0062500 k( 15) = ( 0.0000000 -0.5773514 0.2875601), wk = 0.0062500 k( 16) = ( 0.1250000 0.0721693 -0.0000000), wk = 0.0062500 k( 17) = ( 0.1250000 0.0721693 0.1437800), wk = 0.0125000 k( 18) = ( 0.1250000 0.0721693 0.2875601), wk = 0.0125000 k( 19) = ( 0.1250000 0.2165072 -0.0000000), wk = 0.0062500 k( 20) = ( 0.1250000 0.2165072 0.1437800), wk = 0.0125000 k( 21) = ( 0.1250000 0.2165072 0.2875601), wk = 0.0125000 k( 22) = ( 0.1250000 0.3608450 -0.0000000), wk = 0.0062500 k( 23) = ( 0.1250000 0.3608450 0.1437800), wk = 0.0125000 k( 24) = ( 0.1250000 0.3608450 0.2875601), wk = 0.0125000 k( 25) = ( 0.1250000 0.5051828 -0.0000000), wk = 0.0062500 k( 26) = ( 0.1250000 0.5051828 0.1437800), wk = 0.0125000 k( 27) = ( 0.1250000 0.5051828 0.2875601), wk = 0.0125000 k( 28) = ( 0.1250000 -0.5051820 0.0000000), wk = 0.0062500 k( 29) = ( 0.1250000 -0.5051820 0.1437800), wk = 0.0125000 k( 30) = ( 0.1250000 -0.5051820 0.2875601), wk = 0.0125000 k( 31) = ( 0.1250000 -0.3608442 0.0000000), wk = 0.0062500 k( 32) = ( 0.1250000 -0.3608442 0.1437800), wk = 0.0125000 k( 33) = ( 0.1250000 -0.3608442 0.2875601), wk = 0.0125000 k( 34) = ( 0.1250000 -0.2165064 0.0000000), wk = 0.0062500 k( 35) = ( 0.1250000 -0.2165064 0.1437800), wk = 0.0125000 k( 36) = ( 0.1250000 -0.2165064 0.2875601), wk = 0.0125000 k( 37) = ( 0.1250000 -0.0721685 -0.0000000), wk = 0.0062500 k( 38) = ( 0.1250000 -0.0721685 0.1437800), wk = 0.0125000 k( 39) = ( 0.1250000 -0.0721685 0.2875601), wk = 0.0125000 k( 40) = ( 0.2500000 0.1443387 -0.0000000), wk = 0.0062500 k( 41) = ( 0.2500000 0.1443387 0.1437800), wk = 0.0125000 k( 42) = ( 0.2500000 0.1443387 0.2875601), wk = 0.0125000 k( 43) = ( 0.2500000 0.2886765 -0.0000000), wk = 0.0062500 k( 44) = ( 0.2500000 0.2886765 0.1437800), wk = 0.0125000 k( 45) = ( 0.2500000 0.2886765 0.2875601), wk = 0.0125000 k( 46) = ( 0.2500000 0.4330143 -0.0000000), wk = 0.0062500 k( 47) = ( 0.2500000 0.4330143 0.1437800), wk = 0.0125000 k( 48) = ( 0.2500000 0.4330143 0.2875601), wk = 0.0125000 k( 49) = ( 0.2500000 0.5773522 -0.0000000), wk = 0.0062500 k( 50) = ( 0.2500000 0.5773522 0.1437800), wk = 0.0125000 k( 51) = ( 0.2500000 0.5773522 0.2875601), wk = 0.0125000 k( 52) = ( 0.2500000 -0.4330127 0.0000000), wk = 0.0062500 k( 53) = ( 0.2500000 -0.4330127 0.1437800), wk = 0.0125000 k( 54) = ( 0.2500000 -0.4330127 0.2875601), wk = 0.0125000 k( 55) = ( 0.2500000 -0.2886749 0.0000000), wk = 0.0062500 k( 56) = ( 0.2500000 -0.2886749 0.1437800), wk = 0.0125000 k( 57) = ( 0.2500000 -0.2886749 0.2875601), wk = 0.0125000 k( 58) = ( 0.2500000 -0.1443370 -0.0000000), wk = 0.0062500 k( 59) = ( 0.2500000 -0.1443370 0.1437800), wk = 0.0125000 k( 60) = ( 0.2500000 -0.1443370 0.2875601), wk = 0.0125000 k( 61) = ( 0.2500000 0.0000008 -0.0000000), wk = 0.0062500 k( 62) = ( 0.2500000 0.0000008 0.1437800), wk = 0.0125000 k( 63) = ( 0.2500000 0.0000008 0.2875601), wk = 0.0125000 k( 64) = ( 0.3750000 0.2165080 -0.0000000), wk = 0.0062500 k( 65) = ( 0.3750000 0.2165080 0.1437800), wk = 0.0125000 k( 66) = ( 0.3750000 0.2165080 0.2875601), wk = 0.0125000 k( 67) = ( 0.3750000 0.3608458 -0.0000000), wk = 0.0062500 k( 68) = ( 0.3750000 0.3608458 0.1437800), wk = 0.0125000 k( 69) = ( 0.3750000 0.3608458 0.2875601), wk = 0.0125000 k( 70) = ( 0.3750000 0.5051837 -0.0000000), wk = 0.0062500 k( 71) = ( 0.3750000 0.5051837 0.1437800), wk = 0.0125000 k( 72) = ( 0.3750000 0.5051837 0.2875601), wk = 0.0125000 k( 73) = ( 0.3750000 0.6495215 -0.0000000), wk = 0.0062500 k( 74) = ( 0.3750000 0.6495215 0.1437800), wk = 0.0125000 k( 75) = ( 0.3750000 0.6495215 0.2875601), wk = 0.0125000 k( 76) = ( 0.3750000 -0.3608434 0.0000000), wk = 0.0062500 k( 77) = ( 0.3750000 -0.3608434 0.1437800), wk = 0.0125000 k( 78) = ( 0.3750000 -0.3608434 0.2875601), wk = 0.0125000 k( 79) = ( 0.3750000 -0.2165055 -0.0000000), wk = 0.0062500 k( 80) = ( 0.3750000 -0.2165055 0.1437800), wk = 0.0125000 k( 81) = ( 0.3750000 -0.2165055 0.2875601), wk = 0.0125000 k( 82) = ( 0.3750000 -0.0721677 -0.0000000), wk = 0.0062500 k( 83) = ( 0.3750000 -0.0721677 0.1437800), wk = 0.0125000 k( 84) = ( 0.3750000 -0.0721677 0.2875601), wk = 0.0125000 k( 85) = ( 0.3750000 0.0721701 -0.0000000), wk = 0.0062500 k( 86) = ( 0.3750000 0.0721701 0.1437800), wk = 0.0125000 k( 87) = ( 0.3750000 0.0721701 0.2875601), wk = 0.0125000 k( 88) = ( -0.5000000 -0.2886773 0.0000000), wk = 0.0031250 k( 89) = ( -0.5000000 -0.2886773 0.1437800), wk = 0.0062500 k( 90) = ( -0.5000000 -0.2886773 0.2875601), wk = 0.0062500 k( 91) = ( -0.5000000 -0.1443395 0.0000000), wk = 0.0062500 k( 92) = ( -0.5000000 -0.1443395 0.1437800), wk = 0.0125000 k( 93) = ( -0.5000000 -0.1443395 0.2875601), wk = 0.0125000 k( 94) = ( -0.5000000 -0.0000016 0.0000000), wk = 0.0062500 k( 95) = ( -0.5000000 -0.0000016 0.1437800), wk = 0.0125000 k( 96) = ( -0.5000000 -0.0000016 0.2875601), wk = 0.0125000 k( 97) = ( -0.5000000 0.1443362 0.0000000), wk = 0.0062500 k( 98) = ( -0.5000000 0.1443362 0.1437800), wk = 0.0125000 k( 99) = ( -0.5000000 0.1443362 0.2875601), wk = 0.0125000 k( 100) = ( -0.5000000 -0.8660287 0.0000000), wk = 0.0031250 k( 101) = ( -0.5000000 -0.8660287 0.1437800), wk = 0.0062500 k( 102) = ( -0.5000000 -0.8660287 0.2875601), wk = 0.0062500 cryst. coord. k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0031250 k( 2) = ( 0.0000000 0.0000000 0.2000000), wk = 0.0062500 k( 3) = ( 0.0000000 0.0000000 0.4000000), wk = 0.0062500 k( 4) = ( 0.0000000 0.1250000 0.0000000), wk = 0.0062500 k( 5) = ( 0.0000000 0.1250000 0.2000000), wk = 0.0125000 k( 6) = ( 0.0000000 0.1250000 0.4000000), wk = 0.0125000 k( 7) = ( 0.0000000 0.2500000 0.0000000), wk = 0.0062500 k( 8) = ( 0.0000000 0.2500000 0.2000000), wk = 0.0125000 k( 9) = ( 0.0000000 0.2500000 0.4000000), wk = 0.0125000 k( 10) = ( 0.0000000 0.3750000 -0.0000000), wk = 0.0062500 k( 11) = ( 0.0000000 0.3750000 0.2000000), wk = 0.0125000 k( 12) = ( 0.0000000 0.3750000 0.4000000), wk = 0.0125000 k( 13) = ( 0.0000000 -0.5000000 0.0000000), wk = 0.0031250 k( 14) = ( 0.0000000 -0.5000000 0.2000000), wk = 0.0062500 k( 15) = ( 0.0000000 -0.5000000 0.4000000), wk = 0.0062500 k( 16) = ( 0.1250000 0.0000000 -0.0000000), wk = 0.0062500 k( 17) = ( 0.1250000 0.0000000 0.2000000), wk = 0.0125000 k( 18) = ( 0.1250000 0.0000000 0.4000000), wk = 0.0125000 k( 19) = ( 0.1250000 0.1250000 0.0000000), wk = 0.0062500 k( 20) = ( 0.1250000 0.1250000 0.2000000), wk = 0.0125000 k( 21) = ( 0.1250000 0.1250000 0.4000000), wk = 0.0125000 k( 22) = ( 0.1250000 0.2500000 -0.0000000), wk = 0.0062500 k( 23) = ( 0.1250000 0.2500000 0.2000000), wk = 0.0125000 k( 24) = ( 0.1250000 0.2500000 0.4000000), wk = 0.0125000 k( 25) = ( 0.1250000 0.3750000 0.0000000), wk = 0.0062500 k( 26) = ( 0.1250000 0.3750000 0.2000000), wk = 0.0125000 k( 27) = ( 0.1250000 0.3750000 0.4000000), wk = 0.0125000 k( 28) = ( 0.1250000 -0.5000000 0.0000000), wk = 0.0062500 k( 29) = ( 0.1250000 -0.5000000 0.2000000), wk = 0.0125000 k( 30) = ( 0.1250000 -0.5000000 0.4000000), wk = 0.0125000 k( 31) = ( 0.1250000 -0.3750000 0.0000000), wk = 0.0062500 k( 32) = ( 0.1250000 -0.3750000 0.2000000), wk = 0.0125000 k( 33) = ( 0.1250000 -0.3750000 0.4000000), wk = 0.0125000 k( 34) = ( 0.1250000 -0.2500000 0.0000000), wk = 0.0062500 k( 35) = ( 0.1250000 -0.2500000 0.2000000), wk = 0.0125000 k( 36) = ( 0.1250000 -0.2500000 0.4000000), wk = 0.0125000 k( 37) = ( 0.1250000 -0.1250000 0.0000000), wk = 0.0062500 k( 38) = ( 0.1250000 -0.1250000 0.2000000), wk = 0.0125000 k( 39) = ( 0.1250000 -0.1250000 0.4000000), wk = 0.0125000 k( 40) = ( 0.2500000 0.0000000 -0.0000000), wk = 0.0062500 k( 41) = ( 0.2500000 0.0000000 0.2000000), wk = 0.0125000 k( 42) = ( 0.2500000 0.0000000 0.4000000), wk = 0.0125000 k( 43) = ( 0.2500000 0.1250000 0.0000000), wk = 0.0062500 k( 44) = ( 0.2500000 0.1250000 0.2000000), wk = 0.0125000 k( 45) = ( 0.2500000 0.1250000 0.4000000), wk = 0.0125000 k( 46) = ( 0.2500000 0.2500000 0.0000000), wk = 0.0062500 k( 47) = ( 0.2500000 0.2500000 0.2000000), wk = 0.0125000 k( 48) = ( 0.2500000 0.2500000 0.4000000), wk = 0.0125000 k( 49) = ( 0.2500000 0.3750000 -0.0000000), wk = 0.0062500 k( 50) = ( 0.2500000 0.3750000 0.2000000), wk = 0.0125000 k( 51) = ( 0.2500000 0.3750000 0.4000000), wk = 0.0125000 k( 52) = ( 0.2500000 -0.5000000 0.0000000), wk = 0.0062500 k( 53) = ( 0.2500000 -0.5000000 0.2000000), wk = 0.0125000 k( 54) = ( 0.2500000 -0.5000000 0.4000000), wk = 0.0125000 k( 55) = ( 0.2500000 -0.3750000 0.0000000), wk = 0.0062500 k( 56) = ( 0.2500000 -0.3750000 0.2000000), wk = 0.0125000 k( 57) = ( 0.2500000 -0.3750000 0.4000000), wk = 0.0125000 k( 58) = ( 0.2500000 -0.2500000 0.0000000), wk = 0.0062500 k( 59) = ( 0.2500000 -0.2500000 0.2000000), wk = 0.0125000 k( 60) = ( 0.2500000 -0.2500000 0.4000000), wk = 0.0125000 k( 61) = ( 0.2500000 -0.1250000 0.0000000), wk = 0.0062500 k( 62) = ( 0.2500000 -0.1250000 0.2000000), wk = 0.0125000 k( 63) = ( 0.2500000 -0.1250000 0.4000000), wk = 0.0125000 k( 64) = ( 0.3750000 0.0000000 0.0000000), wk = 0.0062500 k( 65) = ( 0.3750000 0.0000000 0.2000000), wk = 0.0125000 k( 66) = ( 0.3750000 0.0000000 0.4000000), wk = 0.0125000 k( 67) = ( 0.3750000 0.1250000 0.0000000), wk = 0.0062500 k( 68) = ( 0.3750000 0.1250000 0.2000000), wk = 0.0125000 k( 69) = ( 0.3750000 0.1250000 0.4000000), wk = 0.0125000 k( 70) = ( 0.3750000 0.2500000 0.0000000), wk = 0.0062500 k( 71) = ( 0.3750000 0.2500000 0.2000000), wk = 0.0125000 k( 72) = ( 0.3750000 0.2500000 0.4000000), wk = 0.0125000 k( 73) = ( 0.3750000 0.3750000 -0.0000000), wk = 0.0062500 k( 74) = ( 0.3750000 0.3750000 0.2000000), wk = 0.0125000 k( 75) = ( 0.3750000 0.3750000 0.4000000), wk = 0.0125000 k( 76) = ( 0.3750000 -0.5000000 0.0000000), wk = 0.0062500 k( 77) = ( 0.3750000 -0.5000000 0.2000000), wk = 0.0125000 k( 78) = ( 0.3750000 -0.5000000 0.4000000), wk = 0.0125000 k( 79) = ( 0.3750000 -0.3750000 0.0000000), wk = 0.0062500 k( 80) = ( 0.3750000 -0.3750000 0.2000000), wk = 0.0125000 k( 81) = ( 0.3750000 -0.3750000 0.4000000), wk = 0.0125000 k( 82) = ( 0.3750000 -0.2500000 0.0000000), wk = 0.0062500 k( 83) = ( 0.3750000 -0.2500000 0.2000000), wk = 0.0125000 k( 84) = ( 0.3750000 -0.2500000 0.4000000), wk = 0.0125000 k( 85) = ( 0.3750000 -0.1250000 0.0000000), wk = 0.0062500 k( 86) = ( 0.3750000 -0.1250000 0.2000000), wk = 0.0125000 k( 87) = ( 0.3750000 -0.1250000 0.4000000), wk = 0.0125000 k( 88) = ( -0.5000000 0.0000000 0.0000000), wk = 0.0031250 k( 89) = ( -0.5000000 0.0000000 0.2000000), wk = 0.0062500 k( 90) = ( -0.5000000 0.0000000 0.4000000), wk = 0.0062500 k( 91) = ( -0.5000000 0.1250000 0.0000000), wk = 0.0062500 k( 92) = ( -0.5000000 0.1250000 0.2000000), wk = 0.0125000 k( 93) = ( -0.5000000 0.1250000 0.4000000), wk = 0.0125000 k( 94) = ( -0.5000000 0.2500000 0.0000000), wk = 0.0062500 k( 95) = ( -0.5000000 0.2500000 0.2000000), wk = 0.0125000 k( 96) = ( -0.5000000 0.2500000 0.4000000), wk = 0.0125000 k( 97) = ( -0.5000000 0.3750000 -0.0000000), wk = 0.0062500 k( 98) = ( -0.5000000 0.3750000 0.2000000), wk = 0.0125000 k( 99) = ( -0.5000000 0.3750000 0.4000000), wk = 0.0125000 k( 100) = ( -0.5000000 -0.5000000 0.0000000), wk = 0.0031250 k( 101) = ( -0.5000000 -0.5000000 0.2000000), wk = 0.0062500 k( 102) = ( -0.5000000 -0.5000000 0.4000000), wk = 0.0062500 Dense grid: 23603 G-vectors FFT dimensions: ( 36, 36, 48) Smooth grid: 14205 G-vectors FFT dimensions: ( 30, 30, 40) Largest allocated arrays est. size (Mb) dimensions Kohn-Sham Wavefunctions 0.05 Mb ( 86, 38) NL pseudopotentials 0.06 Mb ( 43, 96) Each V/rho on FFT grid 0.02 Mb ( 1296) Each G-vector array 0.00 Mb ( 496) G-vector shells 0.00 Mb ( 256) Largest temporary arrays est. size (Mb) dimensions Auxiliary wavefunctions 0.20 Mb ( 86, 152) Each subspace H/S matrix 0.35 Mb ( 152, 152) Each matrix 0.11 Mb ( 96, 2, 38) Arrays for rho mixing 0.16 Mb ( 1296, 8) Initial potential from superposition of free atoms starting charge 29.99904, renormalised to 30.00000 Starting wfc are 52 randomized atomic wfcs total cpu time spent up to now is 42.4 secs per-process dynamical memory: 31.2 Mb Self-consistent Calculation iteration # 1 ecut= 42.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 1.00E-02, avg # of iterations = 3.1 total cpu time spent up to now is 55.0 secs total energy = -241.74434153 Ry Harris-Foulkes estimate = -242.25030845 Ry estimated scf accuracy < 1.05806380 Ry iteration # 2 ecut= 42.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 3.53E-03, avg # of iterations = 2.4 total cpu time spent up to now is 65.5 secs total energy = -241.91028768 Ry Harris-Foulkes estimate = -242.32713967 Ry estimated scf accuracy < 1.85328547 Ry iteration # 3 ecut= 42.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 3.53E-03, avg # of iterations = 2.0 total cpu time spent up to now is 74.4 secs total energy = -242.10620144 Ry Harris-Foulkes estimate = -242.11350036 Ry estimated scf accuracy < 0.01649604 Ry iteration # 4 ecut= 42.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 5.50E-05, avg # of iterations = 4.4 total cpu time spent up to now is 88.8 secs total energy = -242.11370785 Ry Harris-Foulkes estimate = -242.11433642 Ry estimated scf accuracy < 0.00257278 Ry iteration # 5 ecut= 42.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 8.58E-06, avg # of iterations = 1.7 total cpu time spent up to now is 96.8 secs total energy = -242.11391478 Ry Harris-Foulkes estimate = -242.11401568 Ry estimated scf accuracy < 0.00054754 Ry iteration # 6 ecut= 42.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 1.83E-06, avg # of iterations = 2.7 total cpu time spent up to now is 105.9 secs total energy = -242.11396428 Ry Harris-Foulkes estimate = -242.11399040 Ry estimated scf accuracy < 0.00013675 Ry iteration # 7 ecut= 42.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 4.56E-07, avg # of iterations = 2.8 total cpu time spent up to now is 115.1 secs total energy = -242.11398371 Ry Harris-Foulkes estimate = -242.11398398 Ry estimated scf accuracy < 0.00000388 Ry iteration # 8 ecut= 42.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 1.29E-08, avg # of iterations = 3.5 total cpu time spent up to now is 128.1 secs total energy = -242.11398393 Ry Harris-Foulkes estimate = -242.11398678 Ry estimated scf accuracy < 0.00001758 Ry iteration # 9 ecut= 42.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 1.29E-08, avg # of iterations = 2.0 total cpu time spent up to now is 137.0 secs total energy = -242.11398483 Ry Harris-Foulkes estimate = -242.11398508 Ry estimated scf accuracy < 0.00000081 Ry iteration # 10 ecut= 42.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 2.70E-09, avg # of iterations = 2.9 total cpu time spent up to now is 146.6 secs total energy = -242.11398493 Ry Harris-Foulkes estimate = -242.11398494 Ry estimated scf accuracy < 0.00000004 Ry iteration # 11 ecut= 42.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 1.39E-10, avg # of iterations = 3.2 total cpu time spent up to now is 159.9 secs total energy = -242.11398494 Ry Harris-Foulkes estimate = -242.11398497 Ry estimated scf accuracy < 0.00000012 Ry iteration # 12 ecut= 42.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 1.39E-10, avg # of iterations = 2.0 total cpu time spent up to now is 168.9 secs End of self-consistent calculation k = 0.0000 0.0000 0.0000 ( 1729 PWs) bands (ev): -2.8915 -2.8915 0.9039 0.9039 4.5434 4.5434 7.0541 7.0541 7.0922 7.0922 7.9783 7.9783 8.6663 8.6663 8.6765 8.6765 9.0218 9.0218 9.1646 9.1646 9.9458 9.9458 10.0298 10.0298 11.3814 11.3814 11.7111 11.7111 11.9902 11.9902 14.1639 14.1639 14.2390 14.2390 14.3148 14.3148 15.0406 15.0406 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.7476 0.7476 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 0.1438 ( 1772 PWs) bands (ev): -2.6783 -2.6783 0.1570 0.1570 5.5315 5.5315 7.1930 7.1930 7.2269 7.2269 8.0888 8.0888 8.6914 8.6914 8.7664 8.7664 8.8388 8.8388 8.8567 8.8567 9.7083 9.7083 9.7673 9.7673 11.1202 11.1202 12.2034 12.2034 12.4643 12.4643 13.2006 13.2006 14.1012 14.1012 14.1989 14.1989 15.4836 15.4836 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.2876 ( 1778 PWs) bands (ev): -2.0503 -2.0503 -1.0541 -1.0541 7.2683 7.2683 7.5956 7.5956 7.6128 7.6128 8.1785 8.1785 8.1806 8.1806 8.2045 8.2045 9.0144 9.0144 9.0268 9.0268 9.3552 9.3552 9.3726 9.3726 10.7483 10.7483 11.4196 11.4196 13.1156 13.1156 13.3012 13.3012 13.7825 13.7825 13.9231 13.9231 16.5995 16.5995 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.1516 0.1516 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.1443-0.0000 ( 1752 PWs) bands (ev): -2.6834 -2.6834 0.9247 0.9252 4.7792 4.7801 7.0046 7.0058 7.1202 7.1207 7.8721 7.8742 8.4515 8.4566 8.5788 8.5846 8.8975 8.9068 9.1694 9.1726 9.9243 9.9333 10.0100 10.0172 10.7547 10.7820 11.2992 11.3253 11.4359 11.4581 13.2252 13.2284 14.2218 14.2635 14.4293 14.4692 16.3902 16.3932 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9992 0.9946 0.0511 0.0105 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.1443 0.1438 ( 1755 PWs) bands (ev): -2.4743 -2.4743 0.2513 0.2517 5.5726 5.5732 7.2159 7.2217 7.2569 7.2630 7.9846 7.9881 8.3340 8.3361 8.5638 8.5707 8.7800 8.7842 9.0038 9.0094 9.6729 9.6762 9.7374 9.7422 11.0606 11.0644 11.3218 11.3356 11.9120 11.9152 12.9320 12.9351 13.7203 13.7325 14.2119 14.2251 16.6541 16.6576 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9958 0.9885 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.1443 0.2876 ( 1766 PWs) bands (ev): -1.8606 -1.8605 -0.8953 -0.8951 6.7866 6.7873 7.6127 7.6137 7.6481 7.6497 7.9050 7.9085 8.1468 8.1491 8.2415 8.2459 8.9656 8.9687 9.0675 9.0703 9.3164 9.3223 9.3708 9.3763 10.8638 10.8662 11.5457 11.5538 12.3279 12.3333 12.7793 12.7919 13.0718 13.0836 13.6225 13.6273 17.1343 17.1369 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.2887-0.0000 ( 1770 PWs) bands (ev): -2.0812 -2.0812 0.9218 0.9226 5.4631 5.4645 6.4731 6.4741 7.2164 7.2176 7.3629 7.3648 8.1703 8.1726 8.4223 8.4280 8.5319 8.5410 9.3026 9.3093 9.7378 9.7580 9.9088 9.9377 9.9943 10.0042 10.5633 10.5763 11.0937 11.1011 12.1340 12.1379 13.8414 13.8448 14.7353 14.7385 16.3420 16.3424 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.2887 0.1438 ( 1757 PWs) bands (ev): -1.8868 -1.8867 0.4574 0.4580 5.5531 5.5535 6.8441 6.8461 7.3216 7.3250 7.5169 7.5238 8.0989 8.1004 8.3593 8.3650 8.6147 8.6189 9.1962 9.2022 9.5550 9.5592 9.6873 9.6935 10.2316 10.2398 11.0414 11.0549 11.1249 11.1409 11.7210 11.7260 13.8723 13.8745 14.1798 14.1828 16.5972 16.5997 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.2887 0.2876 ( 1773 PWs) bands (ev): -1.3237 -1.3236 -0.4697 -0.4693 5.9473 5.9480 6.5357 6.5367 7.6285 7.6300 8.0400 8.0424 8.1533 8.1567 8.2784 8.2816 8.8610 8.8651 9.1700 9.1756 9.2608 9.2735 9.4054 9.4112 10.5643 10.5669 11.0239 11.0280 11.6321 11.6370 12.0344 12.0379 12.9486 12.9556 13.1092 13.1158 16.4280 16.4301 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.4330-0.0000 ( 1780 PWs) bands (ev): -1.1760 -1.1760 0.6884 0.6890 5.2022 5.2032 6.4879 6.4956 7.2815 7.2867 7.3131 7.3162 8.0373 8.0426 8.1426 8.1530 8.4308 8.4365 9.4209 9.4257 9.4604 9.4657 9.7546 9.7657 9.8734 9.8811 9.9914 10.0012 10.4760 10.4807 11.2865 11.2886 13.0224 13.0246 14.9471 14.9491 15.9935 15.9943 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9997 0.9996 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.4330 0.1438 ( 1760 PWs) bands (ev): -1.0169 -1.0168 0.5087 0.5092 4.9597 4.9601 6.1403 6.1422 7.3756 7.3763 7.7513 7.7559 8.0409 8.0448 8.2873 8.2985 8.4651 8.4751 9.3246 9.3298 9.4332 9.4389 9.6228 9.6269 9.8749 9.8799 10.3175 10.3246 10.5058 10.5131 11.3801 11.3816 13.5501 13.5552 14.0127 14.0184 15.9809 15.9822 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.7653 0.7451 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.4330 0.2876 ( 1773 PWs) bands (ev): -0.5763 -0.5762 0.0145 0.0148 4.9500 4.9504 5.4521 5.4527 7.6129 7.6159 7.9512 7.9562 8.0388 8.0441 8.3441 8.3508 8.8760 8.8789 9.2427 9.2459 9.3869 9.3974 9.4930 9.4995 9.9068 9.9090 10.0891 10.0924 11.4157 11.4181 12.1345 12.1374 12.6071 12.6106 13.4005 13.4025 15.9375 15.9386 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.1927 0.1667 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000-0.5774 0.0000 ( 1792 PWs) bands (ev): -0.3992 -0.3992 0.2056 0.2056 4.6403 4.6403 7.3038 7.3038 7.3338 7.3338 7.4237 7.4237 7.7617 7.7617 7.9415 7.9415 8.5682 8.5682 9.2681 9.2681 9.3950 9.3950 9.5314 9.5314 9.8129 9.8129 9.9600 9.9600 9.9897 9.9897 10.9905 10.9905 12.7143 12.7143 15.0207 15.0207 15.9223 15.9223 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000-0.5774 0.1438 ( 1772 PWs) bands (ev): -0.3015 -0.3014 0.2135 0.2136 4.4838 4.4840 6.0783 6.0790 7.3797 7.3807 7.6709 7.6724 8.2059 8.2326 8.2980 8.3222 8.4609 8.4645 9.3126 9.3174 9.4347 9.4384 9.5927 9.5942 9.7585 9.7614 9.8982 9.9006 10.2946 10.2978 11.3963 11.3964 13.2338 13.2350 13.9274 13.9288 15.7466 15.7477 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.4990 0.4960 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000-0.5774 0.2876 ( 1770 PWs) bands (ev): -0.0647 -0.0645 0.1501 0.1503 4.4364 4.4364 4.9782 4.9785 7.5945 7.5987 7.9203 7.9276 7.9440 7.9494 8.2914 8.3001 8.9914 8.9936 9.3780 9.3813 9.4794 9.4803 9.5437 9.5502 9.5925 9.5965 9.7436 9.7484 11.1689 11.1699 12.3820 12.4112 12.4459 12.4766 13.5479 13.5489 15.7787 15.7796 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1250 0.0722-0.0000 ( 1752 PWs) bands (ev): -2.6834 -2.6834 0.9247 0.9252 4.7792 4.7801 7.0046 7.0058 7.1202 7.1207 7.8721 7.8742 8.4515 8.4566 8.5788 8.5846 8.8975 8.9068 9.1694 9.1726 9.9243 9.9333 10.0100 10.0172 10.7547 10.7820 11.2992 11.3253 11.4359 11.4581 13.2252 13.2284 14.2218 14.2635 14.4293 14.4692 16.3902 16.3932 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9992 0.9946 0.0511 0.0105 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1250 0.0722 0.1438 ( 1755 PWs) bands (ev): -2.4743 -2.4743 0.2513 0.2517 5.5726 5.5732 7.2159 7.2217 7.2569 7.2630 7.9846 7.9881 8.3340 8.3361 8.5638 8.5707 8.7800 8.7842 9.0038 9.0094 9.6729 9.6762 9.7374 9.7422 11.0606 11.0644 11.3218 11.3356 11.9120 11.9152 12.9320 12.9351 13.7203 13.7325 14.2119 14.2251 16.6541 16.6576 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9958 0.9885 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1250 0.0722 0.2876 ( 1766 PWs) bands (ev): -1.8606 -1.8605 -0.8953 -0.8951 6.7866 6.7873 7.6127 7.6137 7.6481 7.6497 7.9050 7.9085 8.1468 8.1491 8.2415 8.2459 8.9656 8.9687 9.0675 9.0703 9.3164 9.3223 9.3708 9.3763 10.8638 10.8662 11.5457 11.5538 12.3279 12.3333 12.7793 12.7919 13.0718 13.0836 13.6225 13.6273 17.1343 17.1369 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1250 0.2165-0.0000 ( 1765 PWs) bands (ev): -2.2779 -2.2778 0.9376 0.9384 5.2402 5.2414 6.8849 6.8857 7.1306 7.1313 7.4130 7.4153 8.1663 8.1685 8.4384 8.4387 8.6321 8.6420 9.2677 9.2723 9.8014 9.8768 9.9224 9.9721 9.9990 10.0337 10.7153 10.7229 11.2000 11.2019 13.2477 13.2483 13.6168 13.6229 14.0582 14.0653 17.5916 17.6085 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1250 0.2165 0.1438 ( 1759 PWs) bands (ev): -2.0781 -2.0781 0.4043 0.4049 5.6098 5.6101 7.2365 7.2366 7.3336 7.3343 7.3844 7.3861 8.1605 8.1631 8.1977 8.2008 8.7922 8.7951 9.1298 9.1331 9.5906 9.5981 9.7030 9.7062 10.4280 10.4435 10.9024 10.9029 11.3479 11.3502 12.7183 12.7184 12.9498 12.9513 14.4737 14.4742 17.3767 17.3810 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9721 0.9671 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1250 0.2165 0.2876 ( 1776 PWs) bands (ev): -1.4965 -1.4963 -0.6015 -0.6012 6.2430 6.2437 6.9096 6.9104 7.5782 7.5792 7.9508 7.9525 8.1690 8.1700 8.2383 8.2391 8.9897 8.9903 9.0725 9.0735 9.2954 9.2962 9.3826 9.3856 10.9420 10.9450 11.1168 11.1244 11.7402 11.7446 11.8317 11.8320 12.5859 12.5903 13.6635 13.6667 17.5957 17.5972 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1250 0.3608-0.0000 ( 1774 PWs) bands (ev): -1.5195 -1.5194 0.8486 0.8494 5.8964 5.9019 6.1052 6.1140 6.8959 6.8972 7.1135 7.1153 8.0018 8.0035 8.2637 8.2678 8.4702 8.4725 9.4384 9.4463 9.4535 9.4624 9.8813 9.8951 9.9661 9.9686 10.1011 10.1111 10.8452 10.8504 12.1626 12.1668 13.2504 13.2554 13.6744 13.6787 16.6082 16.6176 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1250 0.3608 0.1438 ( 1776 PWs) bands (ev): -1.3438 -1.3438 0.5560 0.5566 5.4756 5.4759 6.2320 6.2331 7.1264 7.1272 7.5294 7.5321 7.9774 7.9783 8.1859 8.1883 8.7011 8.7036 9.3066 9.3110 9.4523 9.4588 9.6584 9.6606 9.9383 9.9459 10.4777 10.4793 10.8029 10.8071 11.8020 11.8057 12.7476 12.7490 14.2628 14.2645 16.9155 16.9170 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1250 0.3608 0.2876 ( 1771 PWs) bands (ev): -0.8454 -0.8453 -0.1306 -0.1303 5.4885 5.4889 5.8940 5.8943 7.3792 7.3812 7.6885 7.6908 8.1636 8.1669 8.3438 8.3472 8.9589 8.9606 9.1486 9.1515 9.3717 9.3778 9.4654 9.4691 10.1554 10.1569 10.5256 10.5277 10.8777 10.8810 11.5573 11.5584 12.6758 12.6789 14.1283 14.1313 16.9689 16.9705 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1250 0.5052-0.0000 ( 1773 PWs) bands (ev): -0.5855 -0.5854 0.4583 0.4587 4.8081 4.8082 6.8308 6.8341 7.0765 7.1289 7.1478 7.1994 7.8880 7.9110 7.9859 8.0006 8.6059 8.6098 9.3173 9.3219 9.5782 9.6008 9.6460 9.6741 9.8634 9.8690 9.9809 9.9833 10.1477 10.1527 11.3869 11.3907 12.5390 12.5429 13.6977 13.7031 16.0227 16.0302 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.6649 0.6000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1250 0.5052 0.1438 ( 1773 PWs) bands (ev): -0.4646 -0.4645 0.4059 0.4063 4.7133 4.7135 6.0713 6.0724 7.0191 7.0223 7.4574 7.4603 8.0026 8.0077 8.2811 8.2840 8.7098 8.7133 9.3276 9.3327 9.4406 9.4439 9.6798 9.6835 9.8157 9.8212 10.0240 10.0291 10.1935 10.1986 11.7898 11.7939 12.4278 12.4327 13.6544 13.6582 16.8650 16.8690 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1250 0.5052 0.2876 ( 1775 PWs) bands (ev): -0.1524 -0.1523 0.1972 0.1974 4.7237 4.7239 5.2091 5.2093 7.1938 7.1958 7.4393 7.4421 8.1332 8.1396 8.2742 8.2814 9.0100 9.0139 9.2795 9.2855 9.4685 9.4745 9.5917 9.6000 9.7033 9.7089 9.8233 9.8255 10.6730 10.6751 11.4009 11.4015 13.1418 13.1450 14.4106 14.4135 16.5207 16.5247 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.4150 0.4048 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1250-0.5052 0.0000 ( 1773 PWs) bands (ev): -0.5856 -0.5856 0.4585 0.4589 4.8077 4.8081 6.8305 6.8333 7.0981 7.1105 7.1644 7.1733 7.8978 7.9084 7.9851 8.0018 8.6053 8.6084 9.3187 9.3242 9.5756 9.6096 9.6455 9.6676 9.8640 9.8672 9.9786 9.9857 10.1488 10.1528 11.3862 11.3908 12.5397 12.5427 13.6978 13.7035 16.0210 16.0287 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.6759 0.5972 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1250-0.5052 0.1438 ( 1773 PWs) bands (ev): -0.4647 -0.4646 0.4061 0.4065 4.7130 4.7134 6.0713 6.0719 7.0205 7.0227 7.4552 7.4581 8.0034 8.0086 8.2810 8.2836 8.7097 8.7133 9.3256 9.3364 9.4370 9.4489 9.6814 9.6837 9.8129 9.8217 10.0228 10.0288 10.1938 10.1995 11.7889 11.7942 12.4306 12.4319 13.6540 13.6576 16.8669 16.8754 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1250-0.5052 0.2876 ( 1775 PWs) bands (ev): -0.1525 -0.1523 0.1971 0.1975 4.7236 4.7239 5.2090 5.2095 7.1949 7.1952 7.4395 7.4412 8.1343 8.1372 8.2743 8.2791 9.0105 9.0149 9.2778 9.2886 9.4706 9.4743 9.5931 9.5985 9.7028 9.7081 9.8229 9.8252 10.6731 10.6759 11.4003 11.4025 13.1423 13.1450 14.4100 14.4136 16.5219 16.5260 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.4255 0.3871 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1250-0.3608 0.0000 ( 1774 PWs) bands (ev): -1.5196 -1.5195 0.8489 0.8496 5.8945 5.9021 6.1035 6.1142 6.8945 6.8971 7.1134 7.1148 8.0007 8.0032 8.2651 8.2710 8.4677 8.4716 9.4374 9.4549 9.4555 9.4610 9.8805 9.8902 9.9523 9.9791 10.0925 10.1254 10.8470 10.8514 12.1613 12.1662 13.2534 13.2546 13.6747 13.6791 16.6043 16.6140 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1250-0.3608 0.1438 ( 1776 PWs) bands (ev): -1.3439 -1.3438 0.5561 0.5567 5.4754 5.4758 6.2315 6.2322 7.1256 7.1283 7.5247 7.5310 7.9765 7.9810 8.1857 8.1882 8.7014 8.7034 9.3060 9.3137 9.4554 9.4595 9.6564 9.6627 9.9395 9.9434 10.4758 10.4822 10.8043 10.8060 11.8005 11.8066 12.7493 12.7508 14.2616 14.2646 16.9146 16.9213 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1250-0.3608 0.2876 ( 1771 PWs) bands (ev): -0.8455 -0.8453 -0.1306 -0.1303 5.4884 5.4892 5.8934 5.8948 7.3791 7.3810 7.6872 7.6903 8.1622 8.1640 8.3424 8.3452 8.9590 8.9637 9.1489 9.1548 9.3725 9.3781 9.4653 9.4697 10.1540 10.1576 10.5230 10.5286 10.8786 10.8832 11.5572 11.5598 12.6772 12.6788 14.1282 14.1309 16.9700 16.9720 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1250-0.2165 0.0000 ( 1765 PWs) bands (ev): -2.2780 -2.2779 0.9378 0.9384 5.2394 5.2411 6.8846 6.8870 7.1298 7.1306 7.4114 7.4129 8.1641 8.1709 8.4340 8.4394 8.6322 8.6442 9.2682 9.2747 9.8294 9.8481 9.9376 9.9730 9.9973 10.0176 10.7189 10.7274 11.1989 11.2034 13.2447 13.2509 13.6127 13.6229 14.0599 14.0701 17.5898 17.6072 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1250-0.2165 0.1438 ( 1759 PWs) bands (ev): -2.0782 -2.0781 0.4045 0.4048 5.6095 5.6106 7.2316 7.2387 7.3290 7.3388 7.3830 7.3848 8.1572 8.1672 8.1949 8.2013 8.7921 8.7958 9.1297 9.1362 9.5931 9.5991 9.7003 9.7074 10.4329 10.4378 10.9017 10.9051 11.3477 11.3513 12.7125 12.7231 12.9482 12.9573 14.4726 14.4752 17.3699 17.3778 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9724 0.9645 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1250-0.2165 0.2876 ( 1776 PWs) bands (ev): -1.4965 -1.4964 -0.6015 -0.6013 6.2438 6.2442 6.9097 6.9111 7.5767 7.5785 7.9474 7.9500 8.1671 8.1708 8.2344 8.2394 8.9891 8.9949 9.0724 9.0765 9.2953 9.2988 9.3818 9.3855 10.9368 10.9483 11.1162 11.1268 11.7291 11.7517 11.8258 11.8464 12.5876 12.5901 13.6636 13.6648 17.5969 17.6000 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1250-0.0722-0.0000 ( 1752 PWs) bands (ev): -2.6835 -2.6834 0.9249 0.9251 4.7790 4.7801 7.0054 7.0076 7.1188 7.1190 7.8724 7.8725 8.4495 8.4585 8.5772 8.5844 8.8961 8.9093 9.1698 9.1734 9.9285 9.9310 10.0092 10.0171 10.7642 10.7654 11.3290 11.3298 11.4341 11.4352 13.2186 13.2305 14.2416 14.2528 14.4463 14.4475 16.3898 16.3934 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9929 0.9925 0.0580 0.0538 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1250-0.0722 0.1438 ( 1755 PWs) bands (ev): -2.4744 -2.4743 0.2515 0.2516 5.5724 5.5735 7.2178 7.2199 7.2591 7.2596 7.9860 7.9867 8.3313 8.3358 8.5620 8.5704 8.7801 8.7881 9.0033 9.0106 9.6741 9.6764 9.7385 9.7400 11.0610 11.0622 11.3270 11.3331 11.9128 11.9162 12.9268 12.9364 13.7247 13.7355 14.2164 14.2168 16.6542 16.6569 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9939 0.9904 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1250-0.0722 0.2876 ( 1766 PWs) bands (ev): -1.8606 -1.8605 -0.8953 -0.8952 6.7873 6.7880 7.6126 7.6127 7.6484 7.6496 7.9061 7.9074 8.1469 8.1493 8.2394 8.2412 8.9696 8.9704 9.0662 9.0699 9.3205 9.3207 9.3717 9.3739 10.8632 10.8667 11.5456 11.5547 12.3282 12.3326 12.7856 12.7892 13.0763 13.0785 13.6238 13.6246 17.1361 17.1368 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 = 0.2500 0.1443-0.0000 ( 1770 PWs) bands (ev): -2.0812 -2.0812 0.9218 0.9226 5.4631 5.4645 6.4731 6.4741 7.2164 7.2176 7.3629 7.3648 8.1703 8.1726 8.4223 8.4280 8.5319 8.5410 9.3026 9.3093 9.7378 9.7580 9.9088 9.9377 9.9943 10.0042 10.5633 10.5763 11.0937 11.1011 12.1340 12.1379 13.8414 13.8448 14.7353 14.7385 16.3420 16.3424 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500 0.1443 0.1438 ( 1757 PWs) bands (ev): -1.8868 -1.8867 0.4574 0.4580 5.5531 5.5535 6.8441 6.8461 7.3216 7.3250 7.5169 7.5238 8.0989 8.1004 8.3593 8.3650 8.6147 8.6189 9.1962 9.2022 9.5550 9.5592 9.6873 9.6935 10.2316 10.2398 11.0414 11.0549 11.1249 11.1409 11.7210 11.7260 13.8723 13.8745 14.1798 14.1828 16.5972 16.5997 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500 0.1443 0.2876 ( 1773 PWs) bands (ev): -1.3237 -1.3236 -0.4697 -0.4693 5.9473 5.9480 6.5357 6.5367 7.6285 7.6300 8.0400 8.0424 8.1533 8.1567 8.2784 8.2816 8.8610 8.8651 9.1700 9.1756 9.2608 9.2735 9.4054 9.4112 10.5643 10.5669 11.0239 11.0280 11.6321 11.6370 12.0344 12.0379 12.9486 12.9556 13.1092 13.1158 16.4280 16.4301 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 = 0.2500 0.2887-0.0000 ( 1774 PWs) bands (ev): -1.5195 -1.5194 0.8486 0.8494 5.8964 5.9019 6.1052 6.1140 6.8959 6.8972 7.1135 7.1153 8.0018 8.0035 8.2637 8.2678 8.4702 8.4725 9.4384 9.4463 9.4535 9.4624 9.8813 9.8951 9.9661 9.9686 10.1011 10.1111 10.8452 10.8504 12.1626 12.1668 13.2504 13.2554 13.6744 13.6787 16.6082 16.6176 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500 0.2887 0.1438 ( 1776 PWs) bands (ev): -1.3438 -1.3438 0.5560 0.5566 5.4756 5.4759 6.2320 6.2331 7.1264 7.1272 7.5294 7.5321 7.9774 7.9783 8.1859 8.1883 8.7011 8.7036 9.3066 9.3110 9.4523 9.4588 9.6584 9.6606 9.9383 9.9459 10.4777 10.4793 10.8029 10.8071 11.8020 11.8057 12.7476 12.7490 14.2628 14.2645 16.9155 16.9170 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500 0.2887 0.2876 ( 1771 PWs) bands (ev): -0.8454 -0.8453 -0.1306 -0.1303 5.4885 5.4889 5.8940 5.8943 7.3792 7.3812 7.6885 7.6908 8.1636 8.1669 8.3438 8.3472 8.9589 8.9606 9.1486 9.1515 9.3717 9.3778 9.4654 9.4691 10.1554 10.1569 10.5256 10.5277 10.8777 10.8810 11.5573 11.5584 12.6758 12.6789 14.1283 14.1313 16.9689 16.9705 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500 0.4330-0.0000 ( 1781 PWs) bands (ev): -0.7078 -0.7076 0.6491 0.6496 5.0947 5.0949 6.3148 6.3200 6.7408 6.7414 7.0096 7.0189 7.9758 7.9797 8.2772 8.2842 8.6074 8.6101 9.3237 9.3274 9.6581 9.6795 9.7366 9.7610 9.8877 9.8888 9.9735 9.9754 10.5436 10.5517 12.2310 12.2371 12.2837 12.2891 12.3051 12.3136 15.3259 15.3285 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500 0.4330 0.1438 ( 1780 PWs) bands (ev): -0.5740 -0.5739 0.5432 0.5437 5.2150 5.2151 5.7100 5.7109 6.5849 6.5858 7.4298 7.4327 7.9997 8.0032 8.2987 8.3010 8.7570 8.7581 9.3340 9.3384 9.4562 9.4583 9.7220 9.7251 9.8428 9.8433 10.1484 10.1509 10.3894 10.3919 11.3045 11.3046 12.3209 12.3232 13.7594 13.7597 16.4954 16.4977 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9988 0.9988 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500 0.4330 0.2876 ( 1775 PWs) bands (ev): -0.2170 -0.2170 0.2216 0.2218 5.3098 5.3101 5.3259 5.3260 6.5937 6.5941 7.1532 7.1534 8.1257 8.1275 8.2752 8.2761 9.0282 9.0318 9.2140 9.2178 9.4672 9.4720 9.6117 9.6155 9.8030 9.8031 10.0095 10.0108 10.3995 10.4012 10.7602 10.7605 13.5066 13.5077 14.7813 14.7817 18.1360 18.1394 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500 0.5774-0.0000 ( 1791 PWs) bands (ev): -0.0521 -0.0518 0.3130 0.3130 4.5460 4.5462 6.3491 6.3532 6.4585 6.4596 7.6810 7.6887 7.7276 7.7299 8.5336 8.5392 8.6771 8.6774 9.3334 9.3396 9.5367 9.5405 9.8298 9.8316 9.8931 9.8965 9.9585 9.9633 10.3538 10.3548 11.5805 11.5860 11.6887 11.6970 12.3098 12.3128 14.9710 14.9724 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500 0.5774 0.1438 ( 1783 PWs) bands (ev): 0.0192 0.0194 0.3247 0.3248 4.7128 4.7130 6.0436 6.0456 6.0987 6.0997 7.6306 7.6339 7.9389 7.9418 8.1968 8.1998 8.7868 8.7887 9.3281 9.3350 9.4729 9.4809 9.7837 9.7882 9.8643 9.8708 9.9956 10.0031 10.1801 10.1824 11.0434 11.0457 12.4906 12.4936 13.2395 13.2421 16.1385 16.1401 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500 0.5774 0.2876 ( 1773 PWs) bands (ev): 0.1797 0.1799 0.3036 0.3039 5.0447 5.0452 5.4381 5.4383 6.0719 6.0721 6.8297 6.8303 8.1209 8.1240 8.1624 8.1653 9.0675 9.0760 9.2917 9.3055 9.3647 9.3879 9.5330 9.5452 9.8576 9.8601 9.9579 9.9606 10.2277 10.2293 10.5423 10.5434 14.1220 14.1242 14.7295 14.7305 17.9548 17.9590 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500-0.4330 0.0000 ( 1781 PWs) bands (ev): -0.7080 -0.7079 0.6495 0.6500 5.0934 5.0940 6.3145 6.3206 6.7382 6.7416 7.0061 7.0183 7.9770 7.9800 8.2792 8.2858 8.6052 8.6087 9.3256 9.3291 9.6552 9.6803 9.7429 9.7565 9.8861 9.8892 9.9685 9.9834 10.5466 10.5524 12.2227 12.2359 12.2798 12.2873 12.3112 12.3251 15.3255 15.3280 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500-0.4330 0.1438 ( 1780 PWs) bands (ev): -0.5742 -0.5741 0.5435 0.5440 5.2138 5.2146 5.7100 5.7110 6.5843 6.5855 7.4268 7.4318 8.0004 8.0023 8.2987 8.3012 8.7546 8.7588 9.3341 9.3410 9.4539 9.4626 9.7212 9.7270 9.8398 9.8476 10.1466 10.1524 10.3907 10.3923 11.3039 11.3059 12.3219 12.3229 13.7606 13.7624 16.4940 16.4972 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9989 0.9987 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500-0.4330 0.2876 ( 1775 PWs) bands (ev): -0.2173 -0.2171 0.2215 0.2219 5.3088 5.3114 5.3251 5.3270 6.5927 6.5940 7.1517 7.1533 8.1242 8.1257 8.2715 8.2744 9.0271 9.0346 9.2148 9.2220 9.4671 9.4740 9.6106 9.6152 9.8021 9.8068 10.0080 10.0096 10.4006 10.4027 10.7604 10.7615 13.5075 13.5086 14.7834 14.7845 18.1316 18.1406 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500-0.2887 0.0000 ( 1774 PWs) bands (ev): -1.5197 -1.5195 0.8491 0.8495 5.8955 5.9014 6.1038 6.1116 6.8941 6.8962 7.1122 7.1139 8.0028 8.0051 8.2664 8.2689 8.4658 8.4722 9.4343 9.4509 9.4580 9.4646 9.8835 9.8904 9.9449 9.9820 10.0915 10.1315 10.8466 10.8510 12.1621 12.1669 13.2542 13.2594 13.6725 13.6820 16.6040 16.6148 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500-0.2887 0.1438 ( 1776 PWs) bands (ev): -1.3440 -1.3439 0.5563 0.5566 5.4756 5.4761 6.2310 6.2317 7.1240 7.1260 7.5256 7.5283 7.9773 7.9836 8.1840 8.1875 8.6988 8.7061 9.3069 9.3130 9.4560 9.4603 9.6579 9.6617 9.9401 9.9420 10.4766 10.4838 10.8043 10.8060 11.8029 11.8068 12.7486 12.7505 14.2658 14.2671 16.9133 16.9179 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500-0.2887 0.2876 ( 1771 PWs) bands (ev): -0.8456 -0.8454 -0.1306 -0.1304 5.4891 5.4895 5.8941 5.8947 7.3776 7.3800 7.6859 7.6894 8.1599 8.1640 8.3400 8.3430 8.9577 8.9678 9.1499 9.1573 9.3736 9.3782 9.4660 9.4677 10.1549 10.1577 10.5242 10.5291 10.8786 10.8835 11.5583 11.5600 12.6779 12.6791 14.1313 14.1317 16.9699 16.9710 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500-0.1443-0.0000 ( 1770 PWs) bands (ev): -2.0813 -2.0812 0.9222 0.9224 5.4621 5.4639 6.4733 6.4745 7.2148 7.2152 7.3608 7.3631 8.1701 8.1746 8.4202 8.4279 8.5340 8.5423 9.3019 9.3095 9.7408 9.7649 9.9144 9.9301 9.9895 9.9981 10.5687 10.5831 11.0942 11.0975 12.1320 12.1391 13.8455 13.8496 14.7370 14.7378 16.3412 16.3427 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500-0.1443 0.1438 ( 1757 PWs) bands (ev): -1.8869 -1.8868 0.4576 0.4578 5.5531 5.5540 6.8440 6.8440 7.3220 7.3222 7.5167 7.5208 8.0977 8.0996 8.3575 8.3634 8.6189 8.6211 9.1957 9.2030 9.5575 9.5611 9.6890 9.6912 10.2339 10.2351 11.0490 11.0496 11.1316 11.1371 11.7209 11.7260 13.8751 13.8772 14.1818 14.1826 16.5961 16.5977 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500-0.1443 0.2876 ( 1773 PWs) bands (ev): -1.3238 -1.3237 -0.4696 -0.4695 5.9484 5.9484 6.5364 6.5369 7.6281 7.6286 8.0388 8.0424 8.1472 8.1514 8.2766 8.2769 8.8657 8.8704 9.1727 9.1745 9.2664 9.2730 9.4064 9.4082 10.5643 10.5675 11.0264 11.0268 11.6346 11.6349 12.0364 12.0389 12.9523 12.9537 13.1128 13.1141 16.4290 16.4299 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 = 0.2500 0.0000-0.0000 ( 1765 PWs) bands (ev): -2.2780 -2.2779 0.9378 0.9384 5.2394 5.2411 6.8846 6.8870 7.1298 7.1306 7.4114 7.4129 8.1641 8.1709 8.4340 8.4394 8.6322 8.6442 9.2682 9.2747 9.8294 9.8481 9.9376 9.9730 9.9973 10.0176 10.7189 10.7274 11.1989 11.2034 13.2447 13.2509 13.6127 13.6229 14.0599 14.0701 17.5898 17.6070 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500 0.0000 0.1438 ( 1759 PWs) bands (ev): -2.0782 -2.0781 0.4045 0.4048 5.6095 5.6106 7.2316 7.2387 7.3290 7.3388 7.3830 7.3848 8.1572 8.1672 8.1949 8.2013 8.7921 8.7958 9.1297 9.1362 9.5931 9.5991 9.7003 9.7074 10.4329 10.4378 10.9017 10.9051 11.3477 11.3513 12.7125 12.7231 12.9482 12.9573 14.4726 14.4752 17.3699 17.3778 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9724 0.9645 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500 0.0000 0.2876 ( 1776 PWs) bands (ev): -1.4965 -1.4964 -0.6015 -0.6013 6.2438 6.2442 6.9097 6.9111 7.5767 7.5785 7.9474 7.9500 8.1671 8.1708 8.2344 8.2394 8.9891 8.9949 9.0724 9.0765 9.2953 9.2988 9.3818 9.3855 10.9368 10.9483 11.1162 11.1268 11.7291 11.7517 11.8258 11.8464 12.5876 12.5901 13.6636 13.6648 17.5973 17.6004 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 = 0.3750 0.2165-0.0000 ( 1780 PWs) bands (ev): -1.1760 -1.1760 0.6884 0.6890 5.2022 5.2032 6.4879 6.4956 7.2815 7.2867 7.3131 7.3162 8.0373 8.0426 8.1426 8.1530 8.4308 8.4365 9.4209 9.4257 9.4604 9.4657 9.7546 9.7657 9.8734 9.8811 9.9914 10.0012 10.4760 10.4807 11.2865 11.2886 13.0224 13.0246 14.9471 14.9491 15.9935 15.9943 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9997 0.9996 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3750 0.2165 0.1438 ( 1760 PWs) bands (ev): -1.0169 -1.0168 0.5087 0.5092 4.9597 4.9601 6.1403 6.1422 7.3756 7.3763 7.7513 7.7559 8.0409 8.0448 8.2873 8.2985 8.4651 8.4751 9.3246 9.3298 9.4332 9.4389 9.6228 9.6269 9.8749 9.8799 10.3175 10.3246 10.5058 10.5131 11.3801 11.3816 13.5501 13.5552 14.0127 14.0184 15.9809 15.9822 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.7653 0.7451 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3750 0.2165 0.2876 ( 1773 PWs) bands (ev): -0.5763 -0.5762 0.0145 0.0148 4.9500 4.9504 5.4521 5.4527 7.6129 7.6159 7.9512 7.9562 8.0388 8.0441 8.3441 8.3508 8.8760 8.8789 9.2427 9.2459 9.3869 9.3974 9.4930 9.4995 9.9068 9.9090 10.0891 10.0924 11.4157 11.4181 12.1345 12.1374 12.6071 12.6106 13.4005 13.4025 15.9375 15.9386 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.1927 0.1667 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3750 0.3608-0.0000 ( 1773 PWs) bands (ev): -0.5855 -0.5854 0.4583 0.4587 4.8081 4.8082 6.8308 6.8341 7.0765 7.1289 7.1478 7.1994 7.8880 7.9110 7.9859 8.0006 8.6059 8.6098 9.3173 9.3219 9.5782 9.6008 9.6460 9.6741 9.8634 9.8690 9.9809 9.9833 10.1477 10.1527 11.3869 11.3907 12.5390 12.5429 13.6977 13.7031 16.0227 16.0302 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.6649 0.6000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3750 0.3608 0.1438 ( 1773 PWs) bands (ev): -0.4646 -0.4645 0.4059 0.4063 4.7133 4.7135 6.0713 6.0724 7.0191 7.0223 7.4574 7.4603 8.0026 8.0077 8.2811 8.2840 8.7098 8.7133 9.3276 9.3327 9.4406 9.4439 9.6798 9.6835 9.8157 9.8212 10.0240 10.0291 10.1935 10.1986 11.7898 11.7939 12.4278 12.4327 13.6544 13.6582 16.8650 16.8690 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 = 0.3750 0.3608 0.2876 ( 1775 PWs) bands (ev): -0.1524 -0.1523 0.1972 0.1974 4.7237 4.7239 5.2091 5.2093 7.1938 7.1958 7.4393 7.4421 8.1332 8.1396 8.2742 8.2814 9.0100 9.0139 9.2795 9.2855 9.4685 9.4745 9.5917 9.6000 9.7033 9.7089 9.8233 9.8255 10.6730 10.6751 11.4009 11.4015 13.1418 13.1450 14.4106 14.4135 16.5207 16.5247 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.4150 0.4048 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3750 0.5052-0.0000 ( 1791 PWs) bands (ev): -0.0521 -0.0518 0.3130 0.3130 4.5460 4.5462 6.3491 6.3532 6.4585 6.4596 7.6810 7.6887 7.7276 7.7299 8.5336 8.5392 8.6771 8.6774 9.3334 9.3396 9.5367 9.5405 9.8298 9.8316 9.8931 9.8965 9.9585 9.9633 10.3538 10.3548 11.5805 11.5860 11.6887 11.6970 12.3098 12.3128 14.9710 14.9724 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 = 0.3750 0.5052 0.1438 ( 1783 PWs) bands (ev): 0.0192 0.0194 0.3247 0.3248 4.7128 4.7130 6.0436 6.0456 6.0987 6.0997 7.6306 7.6339 7.9389 7.9418 8.1968 8.1998 8.7868 8.7887 9.3281 9.3350 9.4729 9.4809 9.7837 9.7882 9.8643 9.8708 9.9956 10.0031 10.1801 10.1824 11.0434 11.0457 12.4906 12.4936 13.2395 13.2421 16.1385 16.1401 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 = 0.3750 0.5052 0.2876 ( 1773 PWs) bands (ev): 0.1797 0.1799 0.3036 0.3039 5.0447 5.0452 5.4381 5.4383 6.0719 6.0721 6.8297 6.8303 8.1209 8.1240 8.1624 8.1653 9.0675 9.0760 9.2917 9.3055 9.3647 9.3879 9.5330 9.5452 9.8576 9.8601 9.9579 9.9606 10.2277 10.2293 10.5423 10.5434 14.1220 14.1242 14.7295 14.7305 17.9548 17.9590 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 = 0.3750 0.6495-0.0000 ( 1791 PWs) bands (ev): -0.0527 -0.0526 0.3136 0.3140 4.5456 4.5456 6.3486 6.3537 6.4580 6.4585 7.6802 7.6872 7.7276 7.7298 8.5322 8.5403 8.6735 8.6795 9.3340 9.3403 9.5380 9.5391 9.8320 9.8339 9.8926 9.8947 9.9578 9.9656 10.3542 10.3559 11.5854 11.5866 11.6900 11.6933 12.3096 12.3141 14.9699 14.9716 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 = 0.3750 0.6495 0.1438 ( 1783 PWs) bands (ev): 0.0187 0.0187 0.3252 0.3256 4.7125 4.7126 6.0432 6.0456 6.0987 6.0993 7.6308 7.6313 7.9360 7.9434 8.1962 8.2002 8.7837 8.7909 9.3293 9.3350 9.4761 9.4793 9.7833 9.7882 9.8652 9.8727 9.9926 10.0043 10.1803 10.1844 11.0445 11.0456 12.4908 12.4928 13.2417 13.2447 16.1372 16.1384 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 = 0.3750 0.6495 0.2876 ( 1773 PWs) bands (ev): 0.1794 0.1796 0.3038 0.3041 5.0451 5.0454 5.4385 5.4388 6.0708 6.0717 6.8290 6.8295 8.1205 8.1222 8.1616 8.1635 9.0657 9.0788 9.2986 9.3004 9.3686 9.3856 9.5339 9.5436 9.8595 9.8598 9.9569 9.9602 10.2286 10.2302 10.5432 10.5434 14.1231 14.1238 14.7331 14.7333 17.9473 17.9537 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 = 0.3750-0.3608 0.0000 ( 1773 PWs) bands (ev): -0.5860 -0.5858 0.4590 0.4593 4.8071 4.8078 6.8295 6.8320 7.0703 7.1276 7.1434 7.1995 7.8955 7.9128 7.9909 7.9949 8.5998 8.6106 9.3191 9.3232 9.5685 9.6012 9.6543 9.6792 9.8654 9.8669 9.9789 9.9889 10.1498 10.1529 11.3878 11.3908 12.5438 12.5460 13.6982 13.7051 16.0201 16.0287 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.6501 0.5987 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3750-0.3608 0.1438 ( 1773 PWs) bands (ev): -0.4651 -0.4649 0.4064 0.4067 4.7128 4.7133 6.0714 6.0720 7.0160 7.0210 7.4540 7.4574 7.9982 8.0133 8.2802 8.2822 8.7050 8.7172 9.3292 9.3338 9.4397 9.4477 9.6803 9.6847 9.8161 9.8221 10.0239 10.0286 10.1955 10.2014 11.7914 11.7945 12.4306 12.4331 13.6579 13.6618 16.8659 16.8721 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 = 0.3750-0.3608 0.2876 ( 1775 PWs) bands (ev): -0.1527 -0.1525 0.1972 0.1974 4.7240 4.7242 5.2097 5.2098 7.1919 7.1946 7.4378 7.4401 8.1310 8.1357 8.2722 8.2749 9.0104 9.0193 9.2842 9.2861 9.4690 9.4756 9.5935 9.5979 9.7027 9.7106 9.8234 9.8259 10.6750 10.6769 11.4024 11.4032 13.1438 13.1454 14.4155 14.4174 16.5203 16.5233 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.3879 0.3750 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3750-0.2165-0.0000 ( 1780 PWs) bands (ev): -1.1763 -1.1762 0.6890 0.6890 5.2012 5.2031 6.4855 6.4935 7.2787 7.2850 7.3108 7.3152 8.0283 8.0386 8.1552 8.1630 8.4265 8.4328 9.4189 9.4279 9.4590 9.4655 9.7599 9.7704 9.8725 9.8755 9.9892 10.0123 10.4768 10.4804 11.2869 11.2887 13.0273 13.0291 14.9498 14.9508 15.9949 15.9966 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9997 0.9996 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3750-0.2165 0.1438 ( 1760 PWs) bands (ev): -1.0172 -1.0170 0.5091 0.5092 4.9594 4.9603 6.1399 6.1420 7.3743 7.3744 7.7395 7.7491 8.0424 8.0503 8.2892 8.2930 8.4735 8.4738 9.3262 9.3294 9.4357 9.4400 9.6251 9.6251 9.8761 9.8781 10.3220 10.3220 10.5092 10.5151 11.3799 11.3823 13.5574 13.5579 14.0170 14.0180 15.9787 15.9791 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.7681 0.7354 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3750-0.2165 0.2876 ( 1773 PWs) bands (ev): -0.5765 -0.5764 0.0145 0.0146 4.9505 4.9508 5.4528 5.4530 7.6132 7.6135 7.9518 7.9537 8.0337 8.0357 8.3420 8.3430 8.8798 8.8859 9.2474 9.2488 9.3892 9.3957 9.4951 9.4959 9.9083 9.9090 10.0898 10.0932 11.4186 11.4204 12.1366 12.1374 12.6103 12.6110 13.4034 13.4035 15.9383 15.9390 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.1613 0.1445 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3750-0.0722-0.0000 ( 1774 PWs) bands (ev): -1.5197 -1.5195 0.8491 0.8495 5.8955 5.9014 6.1038 6.1116 6.8941 6.8962 7.1122 7.1139 8.0028 8.0051 8.2664 8.2689 8.4658 8.4722 9.4343 9.4509 9.4580 9.4646 9.8835 9.8904 9.9449 9.9820 10.0915 10.1315 10.8466 10.8510 12.1621 12.1669 13.2542 13.2594 13.6725 13.6820 16.6040 16.6148 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 = 0.3750-0.0722 0.1438 ( 1776 PWs) bands (ev): -1.3440 -1.3439 0.5563 0.5566 5.4756 5.4761 6.2310 6.2317 7.1240 7.1260 7.5256 7.5283 7.9773 7.9836 8.1840 8.1875 8.6988 8.7061 9.3069 9.3130 9.4560 9.4603 9.6579 9.6617 9.9401 9.9420 10.4766 10.4838 10.8043 10.8060 11.8029 11.8068 12.7486 12.7505 14.2658 14.2671 16.9133 16.9179 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 = 0.3750-0.0722 0.2876 ( 1771 PWs) bands (ev): -0.8456 -0.8454 -0.1306 -0.1304 5.4891 5.4895 5.8941 5.8947 7.3776 7.3800 7.6859 7.6894 8.1599 8.1640 8.3400 8.3430 8.9577 8.9678 9.1499 9.1573 9.3736 9.3782 9.4660 9.4677 10.1549 10.1577 10.5242 10.5291 10.8786 10.8835 11.5583 11.5600 12.6779 12.6791 14.1313 14.1317 16.9699 16.9710 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 = 0.3750 0.0722-0.0000 ( 1774 PWs) bands (ev): -1.5196 -1.5195 0.8489 0.8496 5.8945 5.9021 6.1035 6.1142 6.8945 6.8971 7.1134 7.1148 8.0007 8.0032 8.2651 8.2710 8.4677 8.4716 9.4374 9.4549 9.4555 9.4610 9.8805 9.8902 9.9523 9.9791 10.0925 10.1254 10.8470 10.8514 12.1613 12.1662 13.2534 13.2546 13.6747 13.6791 16.6043 16.6140 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 = 0.3750 0.0722 0.1438 ( 1776 PWs) bands (ev): -1.3439 -1.3438 0.5561 0.5567 5.4754 5.4758 6.2315 6.2322 7.1256 7.1283 7.5247 7.5310 7.9765 7.9810 8.1857 8.1882 8.7014 8.7034 9.3060 9.3137 9.4554 9.4595 9.6564 9.6627 9.9395 9.9434 10.4758 10.4822 10.8043 10.8060 11.8005 11.8066 12.7493 12.7508 14.2616 14.2646 16.9146 16.9213 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 = 0.3750 0.0722 0.2876 ( 1771 PWs) bands (ev): -0.8455 -0.8453 -0.1306 -0.1303 5.4884 5.4892 5.8934 5.8948 7.3791 7.3810 7.6872 7.6903 8.1622 8.1640 8.3424 8.3452 8.9590 8.9637 9.1489 9.1548 9.3725 9.3781 9.4653 9.4697 10.1540 10.1576 10.5230 10.5286 10.8786 10.8832 11.5572 11.5598 12.6772 12.6788 14.1282 14.1309 16.9700 16.9719 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 =-0.5000-0.2887 0.0000 ( 1792 PWs) bands (ev): -0.3992 -0.3992 0.2056 0.2056 4.6403 4.6403 7.3038 7.3038 7.3338 7.3338 7.4237 7.4237 7.7617 7.7617 7.9415 7.9415 8.5682 8.5682 9.2681 9.2681 9.3950 9.3950 9.5314 9.5314 9.8129 9.8129 9.9600 9.9600 9.9897 9.9897 10.9905 10.9905 12.7143 12.7143 15.0207 15.0207 15.9223 15.9223 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.5000-0.2887 0.1438 ( 1772 PWs) bands (ev): -0.3015 -0.3014 0.2135 0.2136 4.4838 4.4840 6.0783 6.0790 7.3797 7.3807 7.6709 7.6724 8.2059 8.2326 8.2980 8.3222 8.4609 8.4645 9.3126 9.3174 9.4347 9.4384 9.5927 9.5942 9.7585 9.7614 9.8982 9.9006 10.2946 10.2978 11.3963 11.3964 13.2338 13.2350 13.9274 13.9288 15.7466 15.7477 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.4990 0.4960 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.5000-0.2887 0.2876 ( 1770 PWs) bands (ev): -0.0647 -0.0645 0.1501 0.1503 4.4364 4.4364 4.9782 4.9785 7.5945 7.5987 7.9203 7.9276 7.9440 7.9494 8.2914 8.3001 8.9914 8.9936 9.3780 9.3813 9.4794 9.4803 9.5437 9.5502 9.5925 9.5965 9.7436 9.7484 11.1689 11.1699 12.3820 12.4112 12.4459 12.4766 13.5479 13.5489 15.7787 15.7796 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 =-0.5000-0.1443 0.0000 ( 1773 PWs) bands (ev): -0.5856 -0.5856 0.4585 0.4589 4.8077 4.8081 6.8305 6.8333 7.0981 7.1105 7.1644 7.1733 7.8978 7.9084 7.9851 8.0018 8.6053 8.6084 9.3187 9.3242 9.5756 9.6096 9.6455 9.6676 9.8640 9.8672 9.9786 9.9857 10.1488 10.1528 11.3862 11.3908 12.5397 12.5427 13.6978 13.7035 16.0210 16.0287 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.6759 0.5972 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.5000-0.1443 0.1438 ( 1773 PWs) bands (ev): -0.4647 -0.4646 0.4061 0.4065 4.7130 4.7134 6.0713 6.0719 7.0205 7.0227 7.4552 7.4581 8.0034 8.0086 8.2810 8.2836 8.7097 8.7133 9.3256 9.3364 9.4370 9.4489 9.6814 9.6837 9.8129 9.8217 10.0228 10.0288 10.1938 10.1995 11.7889 11.7942 12.4306 12.4319 13.6540 13.6576 16.8669 16.8754 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 =-0.5000-0.1443 0.2876 ( 1775 PWs) bands (ev): -0.1525 -0.1523 0.1971 0.1975 4.7236 4.7239 5.2090 5.2095 7.1949 7.1952 7.4395 7.4412 8.1343 8.1372 8.2743 8.2791 9.0105 9.0149 9.2778 9.2886 9.4706 9.4743 9.5931 9.5985 9.7028 9.7081 9.8229 9.8252 10.6731 10.6759 11.4003 11.4025 13.1423 13.1450 14.4100 14.4136 16.5219 16.5260 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.4255 0.3871 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.5000-0.0000 0.0000 ( 1781 PWs) bands (ev): -0.7080 -0.7079 0.6495 0.6500 5.0934 5.0940 6.3145 6.3206 6.7382 6.7416 7.0061 7.0183 7.9770 7.9800 8.2792 8.2858 8.6052 8.6087 9.3256 9.3291 9.6552 9.6803 9.7429 9.7565 9.8861 9.8892 9.9685 9.9834 10.5466 10.5524 12.2227 12.2359 12.2798 12.2873 12.3112 12.3251 15.3255 15.3280 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 =-0.5000-0.0000 0.1438 ( 1780 PWs) bands (ev): -0.5742 -0.5741 0.5435 0.5440 5.2138 5.2146 5.7100 5.7110 6.5843 6.5855 7.4268 7.4318 8.0004 8.0023 8.2987 8.3012 8.7546 8.7588 9.3341 9.3410 9.4539 9.4626 9.7212 9.7270 9.8398 9.8476 10.1466 10.1524 10.3907 10.3923 11.3039 11.3059 12.3219 12.3229 13.7606 13.7624 16.4940 16.4972 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9989 0.9987 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.5000-0.0000 0.2876 ( 1775 PWs) bands (ev): -0.2173 -0.2171 0.2215 0.2219 5.3088 5.3114 5.3251 5.3270 6.5927 6.5940 7.1517 7.1533 8.1242 8.1257 8.2715 8.2744 9.0271 9.0346 9.2148 9.2220 9.4671 9.4740 9.6106 9.6152 9.8021 9.8068 10.0080 10.0096 10.4006 10.4027 10.7604 10.7615 13.5075 13.5086 14.7834 14.7845 18.1316 18.1405 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.5000 0.1443 0.0000 ( 1773 PWs) bands (ev): -0.5860 -0.5858 0.4590 0.4593 4.8071 4.8078 6.8295 6.8320 7.0703 7.1276 7.1434 7.1995 7.8955 7.9128 7.9909 7.9949 8.5998 8.6106 9.3191 9.3232 9.5685 9.6012 9.6543 9.6792 9.8654 9.8669 9.9789 9.9889 10.1498 10.1529 11.3878 11.3908 12.5438 12.5460 13.6982 13.7051 16.0201 16.0287 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.6501 0.5987 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.5000 0.1443 0.1438 ( 1773 PWs) bands (ev): -0.4651 -0.4649 0.4064 0.4067 4.7128 4.7133 6.0714 6.0720 7.0160 7.0210 7.4540 7.4574 7.9982 8.0133 8.2802 8.2822 8.7050 8.7172 9.3292 9.3338 9.4397 9.4477 9.6803 9.6847 9.8161 9.8221 10.0239 10.0286 10.1955 10.2014 11.7914 11.7945 12.4306 12.4331 13.6579 13.6618 16.8659 16.8721 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.1443 0.2876 ( 1775 PWs) bands (ev): -0.1527 -0.1525 0.1972 0.1974 4.7240 4.7242 5.2097 5.2098 7.1919 7.1946 7.4378 7.4401 8.1310 8.1357 8.2722 8.2749 9.0104 9.0193 9.2842 9.2861 9.4690 9.4756 9.5935 9.5979 9.7027 9.7106 9.8234 9.8259 10.6750 10.6769 11.4024 11.4032 13.1438 13.1454 14.4155 14.4174 16.5203 16.5233 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.3879 0.3750 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.5000-0.8660 0.0000 ( 1792 PWs) bands (ev): -0.4000 -0.4000 0.2065 0.2065 4.6398 4.6398 7.3023 7.3023 7.3201 7.3201 7.4368 7.4368 7.7334 7.7334 7.9691 7.9691 8.5618 8.5618 9.2689 9.2689 9.3954 9.3954 9.5367 9.5367 9.8149 9.8149 9.9596 9.9596 9.9916 9.9916 10.9907 10.9907 12.7187 12.7187 15.0238 15.0238 15.9254 15.9254 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.5000-0.8660 0.1438 ( 1772 PWs) bands (ev): -0.3022 -0.3022 0.2142 0.2142 4.4837 4.4837 6.0788 6.0788 7.3783 7.3783 7.6632 7.6632 8.2188 8.2188 8.3076 8.3076 8.4686 8.4686 9.3155 9.3155 9.4367 9.4367 9.5938 9.5938 9.7625 9.7625 9.9000 9.9000 10.2993 10.2993 11.3967 11.3967 13.2398 13.2398 13.9308 13.9308 15.7442 15.7442 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.4912 0.4912 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.5000-0.8660 0.2876 ( 1770 PWs) bands (ev): -0.0650 -0.0650 0.1503 0.1503 4.4367 4.4367 4.9789 4.9789 7.5957 7.5957 7.9229 7.9229 7.9405 7.9405 8.2906 8.2906 8.9978 8.9978 9.3812 9.3812 9.4799 9.4799 9.5469 9.5469 9.5955 9.5955 9.7470 9.7470 11.1728 11.1728 12.4074 12.4074 12.4537 12.4537 13.5511 13.5511 15.7805 15.7805 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 11.3962 ev ! total energy = -242.11398494 Ry Harris-Foulkes estimate = -242.11398495 Ry estimated scf accuracy < 9.6E-09 Ry The total energy is the sum of the following terms: one-electron contribution = -49.22170614 Ry hartree contribution = 59.65095125 Ry xc contribution = -106.73900271 Ry ewald contribution = -145.80394487 Ry smearing contrib. (-TS) = -0.00028247 Ry convergence has been achieved in 12 iterations Writing output data file NiAs.save init_run : 5.63s CPU 18.85s WALL ( 1 calls) electrons : 123.43s CPU 126.56s WALL ( 1 calls) Called by init_run: wfcinit : 3.63s CPU 4.54s WALL ( 1 calls) potinit : 0.31s CPU 1.81s WALL ( 1 calls) Called by electrons: c_bands : 107.54s CPU 108.85s WALL ( 12 calls) sum_band : 14.26s CPU 14.77s WALL ( 12 calls) v_of_rho : 0.21s CPU 1.06s WALL ( 13 calls) v_h : 0.00s CPU 0.01s WALL ( 13 calls) v_xc : 0.20s CPU 0.72s WALL ( 13 calls) newd : 1.40s CPU 1.54s WALL ( 13 calls) mix_rho : 0.31s CPU 1.08s WALL ( 12 calls) Called by c_bands: init_us_2 : 0.08s CPU 0.25s WALL ( 2550 calls) cegterg : 103.47s CPU 104.26s WALL ( 1224 calls) Called by sum_band: sum_band:bec : 1.57s CPU 2.12s WALL ( 1224 calls) addusdens : 0.24s CPU 0.23s WALL ( 12 calls) Called by *egterg: h_psi : 54.58s CPU 57.17s WALL ( 4662 calls) s_psi : 6.05s CPU 6.20s WALL ( 4662 calls) g_psi : 0.04s CPU 0.13s WALL ( 3336 calls) cdiaghg : 27.13s CPU 26.80s WALL ( 4560 calls) cegterg:over : 7.82s CPU 6.81s WALL ( 3336 calls) cegterg:upda : 0.23s CPU 0.96s WALL ( 3336 calls) cegterg:last : 0.14s CPU 0.47s WALL ( 1224 calls) Called by h_psi: h_psi:vloc : 42.78s CPU 44.62s WALL ( 4662 calls) h_psi:vnl : 11.75s CPU 12.42s WALL ( 4662 calls) add_vuspsi : 2.96s CPU 4.52s WALL ( 4662 calls) General routines calbec : 12.08s CPU 10.65s WALL ( 5886 calls) fft : 0.44s CPU 1.67s WALL ( 387 calls) ffts : 0.02s CPU 0.15s WALL ( 100 calls) fftw : 49.50s CPU 51.15s WALL ( 567908 calls) interpolate : 0.14s CPU 0.30s WALL ( 100 calls) Parallel routines fft_scatter : 34.43s CPU 36.45s WALL ( 568395 calls) PWSCF : 2m18.44s CPU 3m 4.84s WALL This run was terminated on: 14:52: 1 18Jul2015 =------------------------------------------------------------------------------= JOB DONE. =------------------------------------------------------------------------------=