Program PWSCF v.5.3.0 (svn rev. 11974) starts on 5Jan2017 at 16:23:36 This program is part of the open-source Quantum ESPRESSO suite for quantum simulation of materials; please cite "P. Giannozzi et al., J. Phys.:Condens. Matter 21 395502 (2009); URL http://www.quantum-espresso.org", in publications or presentations arising from this work. More details at http://www.quantum-espresso.org/quote Parallel version (MPI), running on 36 processors R & G space division: proc/nbgrp/npool/nimage = 36 Waiting for input... Reading input from standard input Current dimensions of program PWSCF are: Max number of different atomic species (ntypx) = 10 Max number of k-points (npk) = 40000 Max angular momentum in pseudopotentials (lmaxx) = 3 Subspace diagonalization in iterative solution of the eigenvalue problem: one sub-group per k-point group (pool) will be used scalapack distributed-memory algorithm (size of sub-group: 4* 4 procs) Parallelization info -------------------- sticks: dense smooth PW G-vecs: dense smooth PW Min 50 25 8 1070 374 73 Max 51 26 9 1073 390 76 Sum 1835 921 295 38581 13715 2647 bravais-lattice index = 14 lattice parameter (alat) = 8.4317 a.u. unit-cell volume = 386.4474 (a.u.)^3 number of atoms/cell = 3 number of atomic types = 2 number of electrons = 18.00 number of Kohn-Sham states= 26 kinetic-energy cutoff = 41.0000 Ry charge density cutoff = 327.0000 Ry convergence threshold = 1.0E-08 mixing beta = 0.7000 number of iterations used = 8 plain mixing Exchange-correlation = PBE ( 1 4 3 4 0 0) Non magnetic calculation with spin-orbit celldm(1)= 8.431741 celldm(2)= 1.000000 celldm(3)= 1.000000 celldm(4)= -0.574867 celldm(5)= -0.574867 celldm(6)= 0.149733 crystal axes: (cart. coord. in units of alat) a(1) = ( 1.000000 0.000000 0.000000 ) a(2) = ( 0.149733 0.988726 0.000000 ) a(3) = ( -0.574867 -0.494363 0.652022 ) reciprocal axes: (cart. coord. in units 2 pi/alat) b(1) = ( 1.000000 -0.151441 0.766845 ) b(2) = ( 0.000000 1.011402 0.766845 ) b(3) = ( 0.000000 0.000000 1.533690 ) PseudoPot. # 1 for C read from file: /users/gautes/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. # 2 for Sr read from file: /users/gautes/Pseudo/Sr.rel-pbe-spn-rrkjus_psl.1.0.0.UPF MD5 check sum: 971034ad0a3914f6282d12395b0824f8 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 1221 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 C 4.00 12.01070 C( 1.00) Sr 10.00 87.62000 Sr( 1.00) 4 Sym. Ops., with inversion, found s frac. trans. isym = 1 identity cryst. s( 1) = ( 1 0 0 ) ( 0 1 0 ) ( 0 0 1 ) cart. s( 1) = ( 1.0000000 -0.0000000 0.0000000 ) ( 0.0000000 1.0000000 -0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) isym = 2 180 deg rotation - cart. axis [0,0,1] cryst. s( 2) = ( -1 0 0 ) ( 0 -1 0 ) ( 1 1 1 ) cart. s( 2) = ( -1.0000000 0.0000000 0.0000000 ) ( 0.0000000 -1.0000000 -0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) isym = 3 inversion cryst. s( 3) = ( -1 0 0 ) ( 0 -1 0 ) ( 0 0 -1 ) cart. s( 3) = ( -1.0000000 0.0000000 0.0000000 ) ( 0.0000000 -1.0000000 0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) isym = 4 inv. 180 deg rotation - cart. axis [0,0,1] cryst. s( 4) = ( 1 0 0 ) ( 0 1 0 ) ( -1 -1 -1 ) cart. s( 4) = ( 1.0000000 -0.0000000 0.0000000 ) ( 0.0000000 1.0000000 0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) double point group C_2h (2/m) there are 8 classes and 4 irreducible representations the character table: E -E C2 -C2 i -i s_h -s_h G_3+ 1.00 -1.00 0.00 0.00 1.00 -1.00 0.00 0.00 G_4+ 1.00 -1.00 0.00 0.00 1.00 -1.00 0.00 0.00 G_3- 1.00 -1.00 0.00 0.00 -1.00 1.00 0.00 0.00 G_4- 1.00 -1.00 0.00 0.00 -1.00 1.00 0.00 0.00 imaginary part E -E C2 -C2 i -i s_h -s_h G_3+ 0.00 0.00 1.00 -1.00 0.00 0.00 1.00 -1.00 G_4+ 0.00 0.00 -1.00 1.00 0.00 0.00 -1.00 1.00 G_3- 0.00 0.00 1.00 -1.00 0.00 0.00 -1.00 1.00 G_4- 0.00 0.00 -1.00 1.00 0.00 0.00 1.00 -1.00 the symmetry operations in each class and the name of the first element: E 1 identity -E -1 identity E C2 2 180 deg rotation - cart. axis [0,0,1] -C2 -2 180 deg rotation - cart. axis [0,0,1] E i 3 inversion -i -3 inversion E s_h 4 inv. 180 deg rotation - cart. axis [0,0,1] -s_h -4 inv. 180 deg rotation - cart. axis [0,0,1] E Cartesian axes number of k points= 188 Fermi-Dirac smearing, width (Ry)= 0.0010 cart. coord. in units 2pi/alat k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0025510 k( 2) = ( 0.0000000 0.0000000 0.1917112), wk = 0.0051020 k( 3) = ( 0.0000000 0.0000000 0.3834224), wk = 0.0051020 k( 4) = ( 0.0000000 0.0000000 0.5751336), wk = 0.0051020 k( 5) = ( 0.0000000 0.0000000 -0.7668448), wk = 0.0025510 k( 6) = ( 0.0000000 0.1444860 0.1095493), wk = 0.0051020 k( 7) = ( 0.0000000 0.1444860 0.3012604), wk = 0.0051020 k( 8) = ( 0.0000000 0.1444860 0.4929716), wk = 0.0051020 k( 9) = ( 0.0000000 0.1444860 0.6846828), wk = 0.0051020 k( 10) = ( 0.0000000 0.1444860 -0.6572955), wk = 0.0051020 k( 11) = ( 0.0000000 0.1444860 -0.4655843), wk = 0.0051020 k( 12) = ( 0.0000000 0.1444860 -0.2738731), wk = 0.0051020 k( 13) = ( 0.0000000 0.1444860 -0.0821619), wk = 0.0051020 k( 14) = ( 0.0000000 0.2889720 0.2190985), wk = 0.0051020 k( 15) = ( 0.0000000 0.2889720 0.4108097), wk = 0.0051020 k( 16) = ( 0.0000000 0.2889720 0.6025209), wk = 0.0051020 k( 17) = ( 0.0000000 0.2889720 0.7942321), wk = 0.0051020 k( 18) = ( 0.0000000 0.2889720 -0.5477463), wk = 0.0051020 k( 19) = ( 0.0000000 0.2889720 -0.3560351), wk = 0.0051020 k( 20) = ( 0.0000000 0.2889720 -0.1643239), wk = 0.0051020 k( 21) = ( 0.0000000 0.2889720 0.0273873), wk = 0.0051020 k( 22) = ( 0.0000000 0.4334581 0.3286478), wk = 0.0051020 k( 23) = ( 0.0000000 0.4334581 0.5203589), wk = 0.0051020 k( 24) = ( 0.0000000 0.4334581 0.7120701), wk = 0.0051020 k( 25) = ( 0.0000000 0.4334581 0.9037813), wk = 0.0051020 k( 26) = ( 0.0000000 0.4334581 -0.4381970), wk = 0.0051020 k( 27) = ( 0.0000000 0.4334581 -0.2464858), wk = 0.0051020 k( 28) = ( 0.0000000 0.4334581 -0.0547746), wk = 0.0051020 k( 29) = ( 0.0000000 0.4334581 0.1369366), wk = 0.0051020 k( 30) = ( 0.1428571 -0.0216344 0.1095493), wk = 0.0051020 k( 31) = ( 0.1428571 -0.0216344 0.3012604), wk = 0.0051020 k( 32) = ( 0.1428571 -0.0216344 0.4929716), wk = 0.0051020 k( 33) = ( 0.1428571 -0.0216344 0.6846828), wk = 0.0051020 k( 34) = ( 0.1428571 -0.0216344 -0.6572955), wk = 0.0051020 k( 35) = ( 0.1428571 -0.0216344 -0.4655843), wk = 0.0051020 k( 36) = ( 0.1428571 -0.0216344 -0.2738731), wk = 0.0051020 k( 37) = ( 0.1428571 -0.0216344 -0.0821619), wk = 0.0051020 k( 38) = ( 0.1428571 0.1228516 0.2190985), wk = 0.0051020 k( 39) = ( 0.1428571 0.1228516 0.4108097), wk = 0.0051020 k( 40) = ( 0.1428571 0.1228516 0.6025209), wk = 0.0051020 k( 41) = ( 0.1428571 0.1228516 0.7942321), wk = 0.0051020 k( 42) = ( 0.1428571 0.1228516 -0.5477463), wk = 0.0051020 k( 43) = ( 0.1428571 0.1228516 -0.3560351), wk = 0.0051020 k( 44) = ( 0.1428571 0.1228516 -0.1643239), wk = 0.0051020 k( 45) = ( 0.1428571 0.1228516 0.0273873), wk = 0.0051020 k( 46) = ( 0.1428571 0.2673376 0.3286478), wk = 0.0051020 k( 47) = ( 0.1428571 0.2673376 0.5203589), wk = 0.0051020 k( 48) = ( 0.1428571 0.2673376 0.7120701), wk = 0.0051020 k( 49) = ( 0.1428571 0.2673376 0.9037813), wk = 0.0051020 k( 50) = ( 0.1428571 0.2673376 -0.4381970), wk = 0.0051020 k( 51) = ( 0.1428571 0.2673376 -0.2464858), wk = 0.0051020 k( 52) = ( 0.1428571 0.2673376 -0.0547746), wk = 0.0051020 k( 53) = ( 0.1428571 0.2673376 0.1369366), wk = 0.0051020 k( 54) = ( 0.1428571 0.4118237 0.4381970), wk = 0.0051020 k( 55) = ( 0.1428571 0.4118237 0.6299082), wk = 0.0051020 k( 56) = ( 0.1428571 0.4118237 0.8216194), wk = 0.0051020 k( 57) = ( 0.1428571 0.4118237 1.0133306), wk = 0.0051020 k( 58) = ( 0.1428571 0.4118237 -0.3286478), wk = 0.0051020 k( 59) = ( 0.1428571 0.4118237 -0.1369366), wk = 0.0051020 k( 60) = ( 0.1428571 0.4118237 0.0547746), wk = 0.0051020 k( 61) = ( 0.1428571 0.4118237 0.2464858), wk = 0.0051020 k( 62) = ( 0.1428571 -0.4550925 -0.2190985), wk = 0.0051020 k( 63) = ( 0.1428571 -0.4550925 -0.0273873), wk = 0.0051020 k( 64) = ( 0.1428571 -0.4550925 0.1643239), wk = 0.0051020 k( 65) = ( 0.1428571 -0.4550925 0.3560351), wk = 0.0051020 k( 66) = ( 0.1428571 -0.4550925 -0.9859433), wk = 0.0051020 k( 67) = ( 0.1428571 -0.4550925 -0.7942321), wk = 0.0051020 k( 68) = ( 0.1428571 -0.4550925 -0.6025209), wk = 0.0051020 k( 69) = ( 0.1428571 -0.4550925 -0.4108097), wk = 0.0051020 k( 70) = ( 0.1428571 -0.3106064 -0.1095493), wk = 0.0051020 k( 71) = ( 0.1428571 -0.3106064 0.0821619), wk = 0.0051020 k( 72) = ( 0.1428571 -0.3106064 0.2738731), wk = 0.0051020 k( 73) = ( 0.1428571 -0.3106064 0.4655843), wk = 0.0051020 k( 74) = ( 0.1428571 -0.3106064 -0.8763940), wk = 0.0051020 k( 75) = ( 0.1428571 -0.3106064 -0.6846828), wk = 0.0051020 k( 76) = ( 0.1428571 -0.3106064 -0.4929716), wk = 0.0051020 k( 77) = ( 0.1428571 -0.3106064 -0.3012604), wk = 0.0051020 k( 78) = ( 0.1428571 -0.1661204 -0.0000000), wk = 0.0051020 k( 79) = ( 0.1428571 -0.1661204 0.1917112), wk = 0.0102041 k( 80) = ( 0.1428571 -0.1661204 0.3834224), wk = 0.0102041 k( 81) = ( 0.1428571 -0.1661204 0.5751336), wk = 0.0102041 k( 82) = ( 0.1428571 -0.1661204 -0.7668448), wk = 0.0051020 k( 83) = ( 0.2857143 -0.0432688 0.2190985), wk = 0.0051020 k( 84) = ( 0.2857143 -0.0432688 0.4108097), wk = 0.0051020 k( 85) = ( 0.2857143 -0.0432688 0.6025209), wk = 0.0051020 k( 86) = ( 0.2857143 -0.0432688 0.7942321), wk = 0.0051020 k( 87) = ( 0.2857143 -0.0432688 -0.5477463), wk = 0.0051020 k( 88) = ( 0.2857143 -0.0432688 -0.3560351), wk = 0.0051020 k( 89) = ( 0.2857143 -0.0432688 -0.1643239), wk = 0.0051020 k( 90) = ( 0.2857143 -0.0432688 0.0273873), wk = 0.0051020 k( 91) = ( 0.2857143 0.1012172 0.3286478), wk = 0.0051020 k( 92) = ( 0.2857143 0.1012172 0.5203589), wk = 0.0051020 k( 93) = ( 0.2857143 0.1012172 0.7120701), wk = 0.0051020 k( 94) = ( 0.2857143 0.1012172 0.9037813), wk = 0.0051020 k( 95) = ( 0.2857143 0.1012172 -0.4381970), wk = 0.0051020 k( 96) = ( 0.2857143 0.1012172 -0.2464858), wk = 0.0051020 k( 97) = ( 0.2857143 0.1012172 -0.0547746), wk = 0.0051020 k( 98) = ( 0.2857143 0.1012172 0.1369366), wk = 0.0051020 k( 99) = ( 0.2857143 0.2457033 0.4381970), wk = 0.0051020 k( 100) = ( 0.2857143 0.2457033 0.6299082), wk = 0.0051020 k( 101) = ( 0.2857143 0.2457033 0.8216194), wk = 0.0051020 k( 102) = ( 0.2857143 0.2457033 1.0133306), wk = 0.0051020 k( 103) = ( 0.2857143 0.2457033 -0.3286478), wk = 0.0051020 k( 104) = ( 0.2857143 0.2457033 -0.1369366), wk = 0.0051020 k( 105) = ( 0.2857143 0.2457033 0.0547746), wk = 0.0051020 k( 106) = ( 0.2857143 0.2457033 0.2464858), wk = 0.0051020 k( 107) = ( 0.2857143 0.3901893 0.5477463), wk = 0.0051020 k( 108) = ( 0.2857143 0.3901893 0.7394575), wk = 0.0051020 k( 109) = ( 0.2857143 0.3901893 0.9311686), wk = 0.0051020 k( 110) = ( 0.2857143 0.3901893 1.1228798), wk = 0.0051020 k( 111) = ( 0.2857143 0.3901893 -0.2190985), wk = 0.0051020 k( 112) = ( 0.2857143 0.3901893 -0.0273873), wk = 0.0051020 k( 113) = ( 0.2857143 0.3901893 0.1643239), wk = 0.0051020 k( 114) = ( 0.2857143 0.3901893 0.3560351), wk = 0.0051020 k( 115) = ( 0.2857143 -0.4767268 -0.1095493), wk = 0.0051020 k( 116) = ( 0.2857143 -0.4767268 0.0821619), wk = 0.0051020 k( 117) = ( 0.2857143 -0.4767268 0.2738731), wk = 0.0051020 k( 118) = ( 0.2857143 -0.4767268 0.4655843), wk = 0.0051020 k( 119) = ( 0.2857143 -0.4767268 -0.8763940), wk = 0.0051020 k( 120) = ( 0.2857143 -0.4767268 -0.6846828), wk = 0.0051020 k( 121) = ( 0.2857143 -0.4767268 -0.4929716), wk = 0.0051020 k( 122) = ( 0.2857143 -0.4767268 -0.3012604), wk = 0.0051020 k( 123) = ( 0.2857143 -0.3322408 0.0000000), wk = 0.0051020 k( 124) = ( 0.2857143 -0.3322408 0.1917112), wk = 0.0102041 k( 125) = ( 0.2857143 -0.3322408 0.3834224), wk = 0.0102041 k( 126) = ( 0.2857143 -0.3322408 0.5751336), wk = 0.0102041 k( 127) = ( 0.2857143 -0.3322408 -0.7668448), wk = 0.0051020 k( 128) = ( 0.2857143 -0.1877548 0.1095493), wk = 0.0051020 k( 129) = ( 0.2857143 -0.1877548 0.3012604), wk = 0.0051020 k( 130) = ( 0.2857143 -0.1877548 0.4929716), wk = 0.0051020 k( 131) = ( 0.2857143 -0.1877548 0.6846828), wk = 0.0051020 k( 132) = ( 0.2857143 -0.1877548 -0.6572955), wk = 0.0051020 k( 133) = ( 0.2857143 -0.1877548 -0.4655843), wk = 0.0051020 k( 134) = ( 0.2857143 -0.1877548 -0.2738731), wk = 0.0051020 k( 135) = ( 0.2857143 -0.1877548 -0.0821619), wk = 0.0051020 k( 136) = ( 0.4285714 -0.0649032 0.3286478), wk = 0.0051020 k( 137) = ( 0.4285714 -0.0649032 0.5203589), wk = 0.0051020 k( 138) = ( 0.4285714 -0.0649032 0.7120701), wk = 0.0051020 k( 139) = ( 0.4285714 -0.0649032 0.9037813), wk = 0.0051020 k( 140) = ( 0.4285714 -0.0649032 -0.4381970), wk = 0.0051020 k( 141) = ( 0.4285714 -0.0649032 -0.2464858), wk = 0.0051020 k( 142) = ( 0.4285714 -0.0649032 -0.0547746), wk = 0.0051020 k( 143) = ( 0.4285714 -0.0649032 0.1369366), wk = 0.0051020 k( 144) = ( 0.4285714 0.0795828 0.4381970), wk = 0.0051020 k( 145) = ( 0.4285714 0.0795828 0.6299082), wk = 0.0051020 k( 146) = ( 0.4285714 0.0795828 0.8216194), wk = 0.0051020 k( 147) = ( 0.4285714 0.0795828 1.0133306), wk = 0.0051020 k( 148) = ( 0.4285714 0.0795828 -0.3286478), wk = 0.0051020 k( 149) = ( 0.4285714 0.0795828 -0.1369366), wk = 0.0051020 k( 150) = ( 0.4285714 0.0795828 0.0547746), wk = 0.0051020 k( 151) = ( 0.4285714 0.0795828 0.2464858), wk = 0.0051020 k( 152) = ( 0.4285714 0.2240689 0.5477463), wk = 0.0051020 k( 153) = ( 0.4285714 0.2240689 0.7394575), wk = 0.0051020 k( 154) = ( 0.4285714 0.2240689 0.9311686), wk = 0.0051020 k( 155) = ( 0.4285714 0.2240689 1.1228798), wk = 0.0051020 k( 156) = ( 0.4285714 0.2240689 -0.2190985), wk = 0.0051020 k( 157) = ( 0.4285714 0.2240689 -0.0273873), wk = 0.0051020 k( 158) = ( 0.4285714 0.2240689 0.1643239), wk = 0.0051020 k( 159) = ( 0.4285714 0.2240689 0.3560351), wk = 0.0051020 k( 160) = ( 0.4285714 0.3685549 0.6572955), wk = 0.0051020 k( 161) = ( 0.4285714 0.3685549 0.8490067), wk = 0.0051020 k( 162) = ( 0.4285714 0.3685549 1.0407179), wk = 0.0051020 k( 163) = ( 0.4285714 0.3685549 1.2324291), wk = 0.0051020 k( 164) = ( 0.4285714 0.3685549 -0.1095493), wk = 0.0051020 k( 165) = ( 0.4285714 0.3685549 0.0821619), wk = 0.0051020 k( 166) = ( 0.4285714 0.3685549 0.2738731), wk = 0.0051020 k( 167) = ( 0.4285714 0.3685549 0.4655843), wk = 0.0051020 k( 168) = ( 0.4285714 -0.4983612 -0.0000000), wk = 0.0051020 k( 169) = ( 0.4285714 -0.4983612 0.1917112), wk = 0.0102041 k( 170) = ( 0.4285714 -0.4983612 0.3834224), wk = 0.0102041 k( 171) = ( 0.4285714 -0.4983612 0.5751336), wk = 0.0102041 k( 172) = ( 0.4285714 -0.4983612 -0.7668448), wk = 0.0051020 k( 173) = ( 0.4285714 -0.3538752 0.1095493), wk = 0.0051020 k( 174) = ( 0.4285714 -0.3538752 0.3012604), wk = 0.0051020 k( 175) = ( 0.4285714 -0.3538752 0.4929716), wk = 0.0051020 k( 176) = ( 0.4285714 -0.3538752 0.6846828), wk = 0.0051020 k( 177) = ( 0.4285714 -0.3538752 -0.6572955), wk = 0.0051020 k( 178) = ( 0.4285714 -0.3538752 -0.4655843), wk = 0.0051020 k( 179) = ( 0.4285714 -0.3538752 -0.2738731), wk = 0.0051020 k( 180) = ( 0.4285714 -0.3538752 -0.0821619), wk = 0.0051020 k( 181) = ( 0.4285714 -0.2093892 0.2190985), wk = 0.0051020 k( 182) = ( 0.4285714 -0.2093892 0.4108097), wk = 0.0051020 k( 183) = ( 0.4285714 -0.2093892 0.6025209), wk = 0.0051020 k( 184) = ( 0.4285714 -0.2093892 0.7942321), wk = 0.0051020 k( 185) = ( 0.4285714 -0.2093892 -0.5477463), wk = 0.0051020 k( 186) = ( 0.4285714 -0.2093892 -0.3560351), wk = 0.0051020 k( 187) = ( 0.4285714 -0.2093892 -0.1643239), wk = 0.0051020 k( 188) = ( 0.4285714 -0.2093892 0.0273873), wk = 0.0051020 cryst. coord. k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0025510 k( 2) = ( 0.0000000 0.0000000 0.1250000), wk = 0.0051020 k( 3) = ( 0.0000000 0.0000000 0.2500000), wk = 0.0051020 k( 4) = ( 0.0000000 0.0000000 0.3750000), wk = 0.0051020 k( 5) = ( 0.0000000 0.0000000 -0.5000000), wk = 0.0025510 k( 6) = ( 0.0000000 0.1428571 0.0000000), wk = 0.0051020 k( 7) = ( 0.0000000 0.1428571 0.1250000), wk = 0.0051020 k( 8) = ( 0.0000000 0.1428571 0.2500000), wk = 0.0051020 k( 9) = ( 0.0000000 0.1428571 0.3750000), wk = 0.0051020 k( 10) = ( 0.0000000 0.1428571 -0.5000000), wk = 0.0051020 k( 11) = ( 0.0000000 0.1428571 -0.3750000), wk = 0.0051020 k( 12) = ( 0.0000000 0.1428571 -0.2500000), wk = 0.0051020 k( 13) = ( 0.0000000 0.1428571 -0.1250000), wk = 0.0051020 k( 14) = ( 0.0000000 0.2857143 0.0000000), wk = 0.0051020 k( 15) = ( 0.0000000 0.2857143 0.1250000), wk = 0.0051020 k( 16) = ( 0.0000000 0.2857143 0.2500000), wk = 0.0051020 k( 17) = ( 0.0000000 0.2857143 0.3750000), wk = 0.0051020 k( 18) = ( 0.0000000 0.2857143 -0.5000000), wk = 0.0051020 k( 19) = ( 0.0000000 0.2857143 -0.3750000), wk = 0.0051020 k( 20) = ( 0.0000000 0.2857143 -0.2500000), wk = 0.0051020 k( 21) = ( 0.0000000 0.2857143 -0.1250000), wk = 0.0051020 k( 22) = ( 0.0000000 0.4285714 -0.0000000), wk = 0.0051020 k( 23) = ( 0.0000000 0.4285714 0.1250000), wk = 0.0051020 k( 24) = ( 0.0000000 0.4285714 0.2500000), wk = 0.0051020 k( 25) = ( 0.0000000 0.4285714 0.3750000), wk = 0.0051020 k( 26) = ( 0.0000000 0.4285714 -0.5000000), wk = 0.0051020 k( 27) = ( 0.0000000 0.4285714 -0.3750000), wk = 0.0051020 k( 28) = ( 0.0000000 0.4285714 -0.2500000), wk = 0.0051020 k( 29) = ( 0.0000000 0.4285714 -0.1250000), wk = 0.0051020 k( 30) = ( 0.1428571 -0.0000000 -0.0000000), wk = 0.0051020 k( 31) = ( 0.1428571 -0.0000000 0.1250000), wk = 0.0051020 k( 32) = ( 0.1428571 -0.0000000 0.2500000), wk = 0.0051020 k( 33) = ( 0.1428571 -0.0000000 0.3750000), wk = 0.0051020 k( 34) = ( 0.1428571 -0.0000000 -0.5000000), wk = 0.0051020 k( 35) = ( 0.1428571 -0.0000000 -0.3750000), wk = 0.0051020 k( 36) = ( 0.1428571 -0.0000000 -0.2500000), wk = 0.0051020 k( 37) = ( 0.1428571 -0.0000000 -0.1250000), wk = 0.0051020 k( 38) = ( 0.1428571 0.1428571 -0.0000000), wk = 0.0051020 k( 39) = ( 0.1428571 0.1428571 0.1250000), wk = 0.0051020 k( 40) = ( 0.1428571 0.1428571 0.2500000), wk = 0.0051020 k( 41) = ( 0.1428571 0.1428571 0.3750000), wk = 0.0051020 k( 42) = ( 0.1428571 0.1428571 -0.5000000), wk = 0.0051020 k( 43) = ( 0.1428571 0.1428571 -0.3750000), wk = 0.0051020 k( 44) = ( 0.1428571 0.1428571 -0.2500000), wk = 0.0051020 k( 45) = ( 0.1428571 0.1428571 -0.1250000), wk = 0.0051020 k( 46) = ( 0.1428571 0.2857143 0.0000000), wk = 0.0051020 k( 47) = ( 0.1428571 0.2857143 0.1250000), wk = 0.0051020 k( 48) = ( 0.1428571 0.2857143 0.2500000), wk = 0.0051020 k( 49) = ( 0.1428571 0.2857143 0.3750000), wk = 0.0051020 k( 50) = ( 0.1428571 0.2857143 -0.5000000), wk = 0.0051020 k( 51) = ( 0.1428571 0.2857143 -0.3750000), wk = 0.0051020 k( 52) = ( 0.1428571 0.2857143 -0.2500000), wk = 0.0051020 k( 53) = ( 0.1428571 0.2857143 -0.1250000), wk = 0.0051020 k( 54) = ( 0.1428571 0.4285714 -0.0000000), wk = 0.0051020 k( 55) = ( 0.1428571 0.4285714 0.1250000), wk = 0.0051020 k( 56) = ( 0.1428571 0.4285714 0.2500000), wk = 0.0051020 k( 57) = ( 0.1428571 0.4285714 0.3750000), wk = 0.0051020 k( 58) = ( 0.1428571 0.4285714 -0.5000000), wk = 0.0051020 k( 59) = ( 0.1428571 0.4285714 -0.3750000), wk = 0.0051020 k( 60) = ( 0.1428571 0.4285714 -0.2500000), wk = 0.0051020 k( 61) = ( 0.1428571 0.4285714 -0.1250000), wk = 0.0051020 k( 62) = ( 0.1428571 -0.4285714 -0.0000000), wk = 0.0051020 k( 63) = ( 0.1428571 -0.4285714 0.1250000), wk = 0.0051020 k( 64) = ( 0.1428571 -0.4285714 0.2500000), wk = 0.0051020 k( 65) = ( 0.1428571 -0.4285714 0.3750000), wk = 0.0051020 k( 66) = ( 0.1428571 -0.4285714 -0.5000000), wk = 0.0051020 k( 67) = ( 0.1428571 -0.4285714 -0.3750000), wk = 0.0051020 k( 68) = ( 0.1428571 -0.4285714 -0.2500000), wk = 0.0051020 k( 69) = ( 0.1428571 -0.4285714 -0.1250000), wk = 0.0051020 k( 70) = ( 0.1428571 -0.2857143 -0.0000000), wk = 0.0051020 k( 71) = ( 0.1428571 -0.2857143 0.1250000), wk = 0.0051020 k( 72) = ( 0.1428571 -0.2857143 0.2500000), wk = 0.0051020 k( 73) = ( 0.1428571 -0.2857143 0.3750000), wk = 0.0051020 k( 74) = ( 0.1428571 -0.2857143 -0.5000000), wk = 0.0051020 k( 75) = ( 0.1428571 -0.2857143 -0.3750000), wk = 0.0051020 k( 76) = ( 0.1428571 -0.2857143 -0.2500000), wk = 0.0051020 k( 77) = ( 0.1428571 -0.2857143 -0.1250000), wk = 0.0051020 k( 78) = ( 0.1428571 -0.1428571 -0.0000000), wk = 0.0051020 k( 79) = ( 0.1428571 -0.1428571 0.1250000), wk = 0.0102041 k( 80) = ( 0.1428571 -0.1428571 0.2500000), wk = 0.0102041 k( 81) = ( 0.1428571 -0.1428571 0.3750000), wk = 0.0102041 k( 82) = ( 0.1428571 -0.1428571 -0.5000000), wk = 0.0051020 k( 83) = ( 0.2857143 -0.0000000 -0.0000000), wk = 0.0051020 k( 84) = ( 0.2857143 -0.0000000 0.1250000), wk = 0.0051020 k( 85) = ( 0.2857143 -0.0000000 0.2500000), wk = 0.0051020 k( 86) = ( 0.2857143 -0.0000000 0.3750000), wk = 0.0051020 k( 87) = ( 0.2857143 -0.0000000 -0.5000000), wk = 0.0051020 k( 88) = ( 0.2857143 -0.0000000 -0.3750000), wk = 0.0051020 k( 89) = ( 0.2857143 -0.0000000 -0.2500000), wk = 0.0051020 k( 90) = ( 0.2857143 -0.0000000 -0.1250000), wk = 0.0051020 k( 91) = ( 0.2857143 0.1428571 -0.0000000), wk = 0.0051020 k( 92) = ( 0.2857143 0.1428571 0.1250000), wk = 0.0051020 k( 93) = ( 0.2857143 0.1428571 0.2500000), wk = 0.0051020 k( 94) = ( 0.2857143 0.1428571 0.3750000), wk = 0.0051020 k( 95) = ( 0.2857143 0.1428571 -0.5000000), wk = 0.0051020 k( 96) = ( 0.2857143 0.1428571 -0.3750000), wk = 0.0051020 k( 97) = ( 0.2857143 0.1428571 -0.2500000), wk = 0.0051020 k( 98) = ( 0.2857143 0.1428571 -0.1250000), wk = 0.0051020 k( 99) = ( 0.2857143 0.2857143 -0.0000000), wk = 0.0051020 k( 100) = ( 0.2857143 0.2857143 0.1250000), wk = 0.0051020 k( 101) = ( 0.2857143 0.2857143 0.2500000), wk = 0.0051020 k( 102) = ( 0.2857143 0.2857143 0.3750000), wk = 0.0051020 k( 103) = ( 0.2857143 0.2857143 -0.5000000), wk = 0.0051020 k( 104) = ( 0.2857143 0.2857143 -0.3750000), wk = 0.0051020 k( 105) = ( 0.2857143 0.2857143 -0.2500000), wk = 0.0051020 k( 106) = ( 0.2857143 0.2857143 -0.1250000), wk = 0.0051020 k( 107) = ( 0.2857143 0.4285714 0.0000000), wk = 0.0051020 k( 108) = ( 0.2857143 0.4285714 0.1250000), wk = 0.0051020 k( 109) = ( 0.2857143 0.4285714 0.2500000), wk = 0.0051020 k( 110) = ( 0.2857143 0.4285714 0.3750000), wk = 0.0051020 k( 111) = ( 0.2857143 0.4285714 -0.5000000), wk = 0.0051020 k( 112) = ( 0.2857143 0.4285714 -0.3750000), wk = 0.0051020 k( 113) = ( 0.2857143 0.4285714 -0.2500000), wk = 0.0051020 k( 114) = ( 0.2857143 0.4285714 -0.1250000), wk = 0.0051020 k( 115) = ( 0.2857143 -0.4285714 -0.0000000), wk = 0.0051020 k( 116) = ( 0.2857143 -0.4285714 0.1250000), wk = 0.0051020 k( 117) = ( 0.2857143 -0.4285714 0.2500000), wk = 0.0051020 k( 118) = ( 0.2857143 -0.4285714 0.3750000), wk = 0.0051020 k( 119) = ( 0.2857143 -0.4285714 -0.5000000), wk = 0.0051020 k( 120) = ( 0.2857143 -0.4285714 -0.3750000), wk = 0.0051020 k( 121) = ( 0.2857143 -0.4285714 -0.2500000), wk = 0.0051020 k( 122) = ( 0.2857143 -0.4285714 -0.1250000), wk = 0.0051020 k( 123) = ( 0.2857143 -0.2857143 -0.0000000), wk = 0.0051020 k( 124) = ( 0.2857143 -0.2857143 0.1250000), wk = 0.0102041 k( 125) = ( 0.2857143 -0.2857143 0.2500000), wk = 0.0102041 k( 126) = ( 0.2857143 -0.2857143 0.3750000), wk = 0.0102041 k( 127) = ( 0.2857143 -0.2857143 -0.5000000), wk = 0.0051020 k( 128) = ( 0.2857143 -0.1428571 -0.0000000), wk = 0.0051020 k( 129) = ( 0.2857143 -0.1428571 0.1250000), wk = 0.0051020 k( 130) = ( 0.2857143 -0.1428571 0.2500000), wk = 0.0051020 k( 131) = ( 0.2857143 -0.1428571 0.3750000), wk = 0.0051020 k( 132) = ( 0.2857143 -0.1428571 -0.5000000), wk = 0.0051020 k( 133) = ( 0.2857143 -0.1428571 -0.3750000), wk = 0.0051020 k( 134) = ( 0.2857143 -0.1428571 -0.2500000), wk = 0.0051020 k( 135) = ( 0.2857143 -0.1428571 -0.1250000), wk = 0.0051020 k( 136) = ( 0.4285714 0.0000000 -0.0000000), wk = 0.0051020 k( 137) = ( 0.4285714 0.0000000 0.1250000), wk = 0.0051020 k( 138) = ( 0.4285714 0.0000000 0.2500000), wk = 0.0051020 k( 139) = ( 0.4285714 0.0000000 0.3750000), wk = 0.0051020 k( 140) = ( 0.4285714 0.0000000 -0.5000000), wk = 0.0051020 k( 141) = ( 0.4285714 0.0000000 -0.3750000), wk = 0.0051020 k( 142) = ( 0.4285714 0.0000000 -0.2500000), wk = 0.0051020 k( 143) = ( 0.4285714 0.0000000 -0.1250000), wk = 0.0051020 k( 144) = ( 0.4285714 0.1428571 -0.0000000), wk = 0.0051020 k( 145) = ( 0.4285714 0.1428571 0.1250000), wk = 0.0051020 k( 146) = ( 0.4285714 0.1428571 0.2500000), wk = 0.0051020 k( 147) = ( 0.4285714 0.1428571 0.3750000), wk = 0.0051020 k( 148) = ( 0.4285714 0.1428571 -0.5000000), wk = 0.0051020 k( 149) = ( 0.4285714 0.1428571 -0.3750000), wk = 0.0051020 k( 150) = ( 0.4285714 0.1428571 -0.2500000), wk = 0.0051020 k( 151) = ( 0.4285714 0.1428571 -0.1250000), wk = 0.0051020 k( 152) = ( 0.4285714 0.2857143 0.0000000), wk = 0.0051020 k( 153) = ( 0.4285714 0.2857143 0.1250000), wk = 0.0051020 k( 154) = ( 0.4285714 0.2857143 0.2500000), wk = 0.0051020 k( 155) = ( 0.4285714 0.2857143 0.3750000), wk = 0.0051020 k( 156) = ( 0.4285714 0.2857143 -0.5000000), wk = 0.0051020 k( 157) = ( 0.4285714 0.2857143 -0.3750000), wk = 0.0051020 k( 158) = ( 0.4285714 0.2857143 -0.2500000), wk = 0.0051020 k( 159) = ( 0.4285714 0.2857143 -0.1250000), wk = 0.0051020 k( 160) = ( 0.4285714 0.4285714 -0.0000000), wk = 0.0051020 k( 161) = ( 0.4285714 0.4285714 0.1250000), wk = 0.0051020 k( 162) = ( 0.4285714 0.4285714 0.2500000), wk = 0.0051020 k( 163) = ( 0.4285714 0.4285714 0.3750000), wk = 0.0051020 k( 164) = ( 0.4285714 0.4285714 -0.5000000), wk = 0.0051020 k( 165) = ( 0.4285714 0.4285714 -0.3750000), wk = 0.0051020 k( 166) = ( 0.4285714 0.4285714 -0.2500000), wk = 0.0051020 k( 167) = ( 0.4285714 0.4285714 -0.1250000), wk = 0.0051020 k( 168) = ( 0.4285714 -0.4285714 -0.0000000), wk = 0.0051020 k( 169) = ( 0.4285714 -0.4285714 0.1250000), wk = 0.0102041 k( 170) = ( 0.4285714 -0.4285714 0.2500000), wk = 0.0102041 k( 171) = ( 0.4285714 -0.4285714 0.3750000), wk = 0.0102041 k( 172) = ( 0.4285714 -0.4285714 -0.5000000), wk = 0.0051020 k( 173) = ( 0.4285714 -0.2857143 0.0000000), wk = 0.0051020 k( 174) = ( 0.4285714 -0.2857143 0.1250000), wk = 0.0051020 k( 175) = ( 0.4285714 -0.2857143 0.2500000), wk = 0.0051020 k( 176) = ( 0.4285714 -0.2857143 0.3750000), wk = 0.0051020 k( 177) = ( 0.4285714 -0.2857143 -0.5000000), wk = 0.0051020 k( 178) = ( 0.4285714 -0.2857143 -0.3750000), wk = 0.0051020 k( 179) = ( 0.4285714 -0.2857143 -0.2500000), wk = 0.0051020 k( 180) = ( 0.4285714 -0.2857143 -0.1250000), wk = 0.0051020 k( 181) = ( 0.4285714 -0.1428571 -0.0000000), wk = 0.0051020 k( 182) = ( 0.4285714 -0.1428571 0.1250000), wk = 0.0051020 k( 183) = ( 0.4285714 -0.1428571 0.2500000), wk = 0.0051020 k( 184) = ( 0.4285714 -0.1428571 0.3750000), wk = 0.0051020 k( 185) = ( 0.4285714 -0.1428571 -0.5000000), wk = 0.0051020 k( 186) = ( 0.4285714 -0.1428571 -0.3750000), wk = 0.0051020 k( 187) = ( 0.4285714 -0.1428571 -0.2500000), wk = 0.0051020 k( 188) = ( 0.4285714 -0.1428571 -0.1250000), wk = 0.0051020 Dense grid: 38581 G-vectors FFT dimensions: ( 50, 50, 50) Smooth grid: 13715 G-vectors FFT dimensions: ( 36, 36, 36) Largest allocated arrays est. size (Mb) dimensions Kohn-Sham Wavefunctions 0.04 Mb ( 108, 26) NL pseudopotentials 0.05 Mb ( 54, 62) Each V/rho on FFT grid 0.08 Mb ( 5000) Each G-vector array 0.01 Mb ( 1073) G-vector shells 0.00 Mb ( 471) Largest temporary arrays est. size (Mb) dimensions Auxiliary wavefunctions 0.17 Mb ( 108, 104) Each subspace H/S matrix 0.01 Mb ( 26, 26) Each matrix 0.05 Mb ( 62, 2, 26) Arrays for rho mixing 0.61 Mb ( 5000, 8) Check: negative/imaginary core charge= -0.000007 0.000000 Initial potential from superposition of free atoms starting charge 17.99232, renormalised to 18.00000 Starting wfc are 32 randomized atomic wfcs total cpu time spent up to now is 3.4 secs per-process dynamical memory: 27.6 Mb Self-consistent Calculation iteration # 1 ecut= 41.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.00E-02, avg # of iterations = 5.4 total cpu time spent up to now is 12.0 secs total energy = -94.75006739 Ry Harris-Foulkes estimate = -95.32175198 Ry estimated scf accuracy < 0.79516795 Ry iteration # 2 ecut= 41.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 4.42E-03, avg # of iterations = 3.7 total cpu time spent up to now is 19.4 secs total energy = -94.94428049 Ry Harris-Foulkes estimate = -95.15895025 Ry estimated scf accuracy < 0.39973658 Ry iteration # 3 ecut= 41.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.22E-03, avg # of iterations = 2.2 total cpu time spent up to now is 25.3 secs total energy = -95.04047785 Ry Harris-Foulkes estimate = -95.04218359 Ry estimated scf accuracy < 0.00539305 Ry iteration # 4 ecut= 41.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.00E-05, avg # of iterations = 5.6 total cpu time spent up to now is 34.2 secs total energy = -95.04223624 Ry Harris-Foulkes estimate = -95.04220718 Ry estimated scf accuracy < 0.00011741 Ry iteration # 5 ecut= 41.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 6.52E-07, avg # of iterations = 3.6 total cpu time spent up to now is 41.2 secs total energy = -95.04226086 Ry Harris-Foulkes estimate = -95.04226522 Ry estimated scf accuracy < 0.00000789 Ry iteration # 6 ecut= 41.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 4.38E-08, avg # of iterations = 2.0 total cpu time spent up to now is 46.6 secs total energy = -95.04226232 Ry Harris-Foulkes estimate = -95.04226219 Ry estimated scf accuracy < 0.00000016 Ry iteration # 7 ecut= 41.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 8.79E-10, avg # of iterations = 2.3 total cpu time spent up to now is 52.9 secs total energy = -95.04226239 Ry Harris-Foulkes estimate = -95.04226240 Ry estimated scf accuracy < 0.00000003 Ry iteration # 8 ecut= 41.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.94E-10, avg # of iterations = 2.0 total cpu time spent up to now is 58.7 secs End of self-consistent calculation k = 0.0000 0.0000 0.0000 ( 1677 PWs) bands (ev): -28.4870 -28.4870 -11.2274 -11.2274 -10.1128 -10.1128 -10.0279 -10.0279 -7.9647 -7.9647 2.6079 2.6079 2.6881 2.6881 3.6498 3.6498 3.6717 3.6717 8.5586 8.5586 8.5698 8.5698 9.4031 9.4031 10.1801 10.1801 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.1917 ( 1717 PWs) bands (ev): -28.4834 -28.4834 -11.2588 -11.2588 -10.1780 -10.1780 -10.0494 -10.0494 -7.8353 -7.8353 2.4826 2.4826 2.5761 2.5761 3.5282 3.5282 3.5814 3.5814 8.1631 8.1631 9.1467 9.1467 9.9270 9.9270 10.6311 10.6311 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.3834 ( 1713 PWs) bands (ev): -28.4748 -28.4748 -11.3178 -11.3178 -10.2774 -10.2774 -10.0864 -10.0864 -7.6862 -7.6862 2.2818 2.2818 2.3861 2.3861 3.4481 3.4481 3.6182 3.6182 7.4217 7.4217 10.6381 10.6381 11.2492 11.2492 11.2862 11.2862 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.5751 ( 1721 PWs) bands (ev): -28.4663 -28.4663 -11.3517 -11.3517 -10.3110 -10.3110 -10.1175 -10.1175 -7.7442 -7.7442 2.2760 2.2760 2.4907 2.4907 3.3803 3.3803 3.8600 3.8600 6.8538 6.8538 11.5448 11.5448 11.8938 11.8938 12.7564 12.7564 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.0000-0.7668 ( 1720 PWs) bands (ev): -28.4629 -28.4629 -11.3586 -11.3586 -10.3077 -10.3077 -10.1276 -10.1276 -7.8259 -7.8259 2.2502 2.2502 2.7300 2.7300 3.3675 3.3675 3.9702 3.9702 6.6500 6.6500 11.1972 11.1972 12.1159 12.1159 13.3067 13.3068 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.1445 0.1095 ( 1708 PWs) bands (ev): -28.4841 -28.4841 -11.2537 -11.2537 -10.1664 -10.1664 -10.0472 -10.0472 -7.8570 -7.8570 2.0676 2.0676 3.0490 3.0490 3.5029 3.5029 3.6633 3.6633 8.6559 8.6559 8.8420 8.8420 9.6794 9.6794 10.6229 10.6229 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.1445 0.3013 ( 1725 PWs) bands (ev): -28.4778 -28.4778 -11.3068 -11.3068 -10.2653 -10.2653 -10.0689 -10.0689 -7.6809 -7.6809 1.9522 1.9522 2.6636 2.6636 3.3333 3.3333 3.7478 3.7478 8.0788 8.0788 9.9274 9.9274 10.6974 10.6974 11.3046 11.3046 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.1445 0.4930 ( 1722 PWs) bands (ev): -28.4695 -28.4695 -11.3492 -11.3492 -10.3191 -10.3191 -10.1057 -10.1057 -7.6557 -7.6557 1.9751 1.9751 2.5119 2.5119 3.2409 3.2409 3.9573 3.9573 7.4389 7.4389 11.3104 11.3104 11.8767 11.8767 12.1709 12.1709 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.1445 0.6847 ( 1717 PWs) bands (ev): -28.4641 -28.4641 -11.3594 -11.3594 -10.3141 -10.3141 -10.1337 -10.1337 -7.7648 -7.7648 2.0583 2.0583 2.7146 2.7146 3.1973 3.1973 4.1388 4.1388 7.0895 7.0895 10.8281 10.8281 12.3106 12.3106 12.7955 12.7955 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.1445-0.6573 ( 1718 PWs) bands (ev): -28.4645 -28.4645 -11.3591 -11.3591 -10.3160 -10.3160 -10.1312 -10.1312 -7.7519 -7.7519 2.0526 2.0526 2.6824 2.6824 3.2019 3.2019 4.1227 4.1227 7.1171 7.1171 10.8844 10.8844 12.2987 12.2987 12.7649 12.7649 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.1445-0.4656 ( 1719 PWs) bands (ev): -28.4706 -28.4706 -11.3454 -11.3454 -10.3160 -10.3160 -10.1004 -10.1004 -7.6457 -7.6457 1.9596 1.9596 2.5078 2.5078 3.2501 3.2501 3.9239 3.9239 7.5163 7.5163 11.2406 11.2406 11.7572 11.7572 11.9926 11.9926 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.1445-0.2739 ( 1723 PWs) bands (ev): -28.4790 -28.4790 -11.2985 -11.2985 -10.2519 -10.2519 -10.0643 -10.0643 -7.7024 -7.7024 1.9668 1.9668 2.7152 2.7152 3.3522 3.3522 3.7275 3.7275 8.1806 8.1806 9.7139 9.7139 10.5101 10.5101 11.2131 11.2131 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.1445-0.0822 ( 1707 PWs) bands (ev): -28.4846 -28.4846 -11.2490 -11.2490 -10.1556 -10.1556 -10.0463 -10.0463 -7.8762 -7.8762 2.0785 2.0785 3.0855 3.0855 3.5329 3.5329 3.6556 3.6556 8.6341 8.6341 8.8381 8.8381 9.6032 9.6032 10.5400 10.5400 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.2890 0.2191 ( 1719 PWs) bands (ev): -28.4776 -28.4776 -11.3174 -11.3174 -10.2840 -10.2840 -10.0650 -10.0650 -7.6372 -7.6372 1.5701 1.5701 2.8273 2.8273 3.1858 3.1858 4.0473 4.0473 9.0364 9.0364 9.6240 9.6240 10.4900 10.4900 11.6414 11.6414 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.2890 0.4108 ( 1711 PWs) bands (ev): -28.4720 -28.4720 -11.3595 -11.3595 -10.3433 -10.3433 -10.0840 -10.0840 -7.5415 -7.5415 1.5270 1.5270 2.5786 2.5786 3.0409 3.0409 4.1841 4.1841 8.6439 8.6439 10.7884 10.7884 11.4866 11.4866 11.9150 11.9150 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.2890 0.6025 ( 1720 PWs) bands (ev): -28.4670 -28.4670 -11.3650 -11.3650 -10.3384 -10.3384 -10.1237 -10.1237 -7.6280 -7.6280 1.6489 1.6489 2.6837 2.6837 2.9856 2.9856 4.3644 4.3644 8.2321 8.2321 10.2850 10.2850 12.0710 12.0710 12.7700 12.7700 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.2890 0.7942 ( 1718 PWs) bands (ev): -28.4655 -28.4655 -11.3603 -11.3603 -10.3213 -10.3213 -10.1442 -10.1442 -7.6889 -7.6889 1.7054 1.7054 2.8489 2.8489 2.9316 2.9316 4.4350 4.4350 8.1150 8.1150 9.9754 9.9754 12.1049 12.1049 12.3843 12.3843 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.2890-0.5477 ( 1716 PWs) bands (ev): -28.4682 -28.4682 -11.3665 -11.3665 -10.3452 -10.3452 -10.1118 -10.1118 -7.5929 -7.5929 1.6098 1.6098 2.6210 2.6210 2.9991 2.9991 4.3163 4.3163 8.3236 8.3236 10.5119 10.5119 11.9993 11.9993 12.6483 12.6483 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.2890-0.3560 ( 1719 PWs) bands (ev): -28.4737 -28.4737 -11.3507 -11.3507 -10.3327 -10.3327 -10.0755 -10.0755 -7.5492 -7.5492 1.5195 1.5195 2.6185 2.6185 3.0683 3.0683 4.1365 4.1365 8.7941 8.7941 10.4373 10.4373 11.2616 11.2616 11.9295 11.9295 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.2890-0.1643 ( 1719 PWs) bands (ev): -28.4788 -28.4788 -11.3034 -11.3034 -10.2595 -10.2595 -10.0659 -10.0659 -7.6847 -7.6847 1.6017 1.6017 2.9170 2.9170 3.2611 3.2611 4.0220 4.0220 8.9148 8.9148 9.5938 9.5938 10.2341 10.2341 11.4044 11.4044 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.2890 0.0274 ( 1710 PWs) bands (ev): -28.4805 -28.4805 -11.2820 -11.2820 -10.2143 -10.2143 -10.0746 -10.0746 -7.7640 -7.7640 1.6523 1.6523 3.0313 3.0313 3.4433 3.4433 3.9769 3.9769 8.5938 8.5938 9.7587 9.7587 9.8712 9.8712 10.9446 10.9446 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.4335 0.3286 ( 1716 PWs) bands (ev): -28.4723 -28.4723 -11.3725 -11.3725 -10.3621 -10.3621 -10.0743 -10.0743 -7.4766 -7.4766 1.2737 1.2737 2.5773 2.5773 2.9588 2.9588 4.3784 4.3784 9.7473 9.7473 10.7722 10.7722 11.2610 11.2611 11.7622 11.7622 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.4335 0.5204 ( 1715 PWs) bands (ev): -28.4703 -28.4703 -11.3734 -11.3734 -10.3611 -10.3611 -10.0929 -10.0929 -7.5087 -7.5087 1.3265 1.3265 2.6022 2.6022 2.9397 2.9397 4.4568 4.4568 9.6143 9.6143 10.1761 10.1761 11.5507 11.5507 12.5258 12.5264 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.4335 0.7121 ( 1724 PWs) bands (ev): -28.4692 -28.4692 -11.3527 -11.3527 -10.3225 -10.3225 -10.1285 -10.1285 -7.6197 -7.6197 1.4401 1.4401 2.7562 2.7562 3.0195 3.0195 4.5477 4.5477 9.3017 9.3017 9.5825 9.5825 11.2755 11.2755 12.0815 12.0815 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.4335 0.9038 ( 1713 PWs) bands (ev): -28.4696 -28.4696 -11.3603 -11.3603 -10.3384 -10.3384 -10.1147 -10.1147 -7.5806 -7.5806 1.4028 1.4028 2.7043 2.7043 2.9826 2.9826 4.5171 4.5171 9.4281 9.4281 9.7170 9.7170 11.3784 11.3784 12.4192 12.4192 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.4335-0.4382 ( 1716 PWs) bands (ev): -28.4711 -28.4711 -11.3786 -11.3786 -10.3692 -10.3692 -10.0808 -10.0808 -7.4715 -7.4715 1.2800 1.2800 2.5546 2.5546 2.9309 2.9309 4.4145 4.4145 9.7324 9.7324 10.6476 10.6476 11.4982 11.4982 11.9852 11.9852 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.4335-0.2465 ( 1715 PWs) bands (ev): -28.4732 -28.4732 -11.3588 -11.3588 -10.3438 -10.3438 -10.0775 -10.0775 -7.5213 -7.5213 1.3114 1.3114 2.6504 2.6504 3.0160 3.0160 4.3701 4.3701 9.4940 9.4940 10.6196 10.6196 11.0771 11.0771 11.7373 11.7373 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.4335-0.0548 ( 1716 PWs) bands (ev): -28.4745 -28.4745 -11.3259 -11.3259 -10.2878 -10.2878 -10.1022 -10.1022 -7.6442 -7.6442 1.4145 1.4145 2.8028 2.8028 3.2206 3.2206 4.3851 4.3851 8.8415 8.8415 10.4908 10.4908 10.7179 10.7179 11.4929 11.4930 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.4335 0.1369 ( 1716 PWs) bands (ev): -28.4741 -28.4741 -11.3370 -11.3370 -10.3094 -10.3094 -10.0911 -10.0911 -7.6015 -7.6015 1.3798 1.3798 2.7572 2.7572 3.1382 3.1382 4.3771 4.3771 9.0453 9.0453 10.5873 10.5873 10.7625 10.7625 11.6640 11.6641 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1429-0.0216 0.1095 ( 1708 PWs) bands (ev): -28.4841 -28.4841 -11.2537 -11.2537 -10.1664 -10.1664 -10.0472 -10.0472 -7.8570 -7.8570 2.0676 2.0676 3.0490 3.0490 3.5029 3.5029 3.6633 3.6633 8.6559 8.6559 8.8420 8.8420 9.6794 9.6794 10.6229 10.6229 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1429-0.0216 0.3013 ( 1725 PWs) bands (ev): -28.4778 -28.4778 -11.3068 -11.3068 -10.2653 -10.2653 -10.0689 -10.0689 -7.6809 -7.6809 1.9522 1.9522 2.6636 2.6636 3.3333 3.3333 3.7478 3.7478 8.0788 8.0788 9.9274 9.9274 10.6974 10.6974 11.3046 11.3046 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1429-0.0216 0.4930 ( 1722 PWs) bands (ev): -28.4695 -28.4695 -11.3492 -11.3492 -10.3191 -10.3191 -10.1057 -10.1057 -7.6557 -7.6557 1.9751 1.9751 2.5119 2.5119 3.2409 3.2409 3.9573 3.9573 7.4389 7.4389 11.3104 11.3104 11.8767 11.8767 12.1709 12.1709 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1429-0.0216 0.6847 ( 1717 PWs) bands (ev): -28.4641 -28.4641 -11.3594 -11.3594 -10.3141 -10.3141 -10.1337 -10.1337 -7.7648 -7.7648 2.0583 2.0583 2.7146 2.7146 3.1973 3.1973 4.1388 4.1388 7.0895 7.0895 10.8281 10.8281 12.3106 12.3106 12.7955 12.7955 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1429-0.0216-0.6573 ( 1718 PWs) bands (ev): -28.4645 -28.4645 -11.3591 -11.3591 -10.3160 -10.3160 -10.1312 -10.1312 -7.7519 -7.7519 2.0526 2.0526 2.6824 2.6824 3.2019 3.2019 4.1227 4.1227 7.1171 7.1171 10.8844 10.8844 12.2987 12.2987 12.7649 12.7649 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1429-0.0216-0.4656 ( 1719 PWs) bands (ev): -28.4706 -28.4706 -11.3454 -11.3454 -10.3160 -10.3160 -10.1004 -10.1004 -7.6457 -7.6457 1.9596 1.9596 2.5078 2.5078 3.2501 3.2501 3.9239 3.9239 7.5163 7.5163 11.2406 11.2406 11.7572 11.7572 11.9926 11.9926 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1429-0.0216-0.2739 ( 1723 PWs) bands (ev): -28.4790 -28.4790 -11.2985 -11.2985 -10.2519 -10.2519 -10.0643 -10.0643 -7.7024 -7.7024 1.9668 1.9668 2.7152 2.7152 3.3522 3.3522 3.7275 3.7275 8.1806 8.1806 9.7139 9.7139 10.5101 10.5101 11.2131 11.2131 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1429-0.0216-0.0822 ( 1707 PWs) bands (ev): -28.4846 -28.4846 -11.2490 -11.2490 -10.1556 -10.1556 -10.0463 -10.0463 -7.8762 -7.8762 2.0785 2.0785 3.0855 3.0855 3.5329 3.5329 3.6556 3.6556 8.6341 8.6341 8.8381 8.8381 9.6032 9.6032 10.5400 10.5400 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1429 0.1229 0.2191 ( 1712 PWs) bands (ev): -28.4805 -28.4805 -11.2813 -11.2813 -10.2127 -10.2127 -10.0751 -10.0751 -7.7666 -7.7666 1.6539 1.6539 3.0343 3.0343 3.4510 3.4510 3.9750 3.9750 8.5832 8.5832 9.7699 9.7699 9.8558 9.8558 10.9284 10.9284 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1429 0.1229 0.4108 ( 1719 PWs) bands (ev): -28.4724 -28.4724 -11.3333 -11.3333 -10.2997 -10.2997 -10.1011 -10.1011 -7.6533 -7.6533 1.6702 1.6702 2.6738 2.6738 3.2875 3.2875 4.1297 4.1297 7.9080 7.9080 10.8918 10.8918 11.3088 11.3088 11.5387 11.5387 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1429 0.1229 0.6025 ( 1724 PWs) bands (ev): -28.4652 -28.4652 -11.3564 -11.3564 -10.3152 -10.3152 -10.1278 -10.1278 -7.7381 -7.7381 1.8561 1.8561 2.7097 2.7097 3.2002 3.2002 4.3107 4.3107 7.4280 7.4280 10.1300 10.1300 12.1661 12.1661 12.8654 12.8655 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1429 0.1229 0.7942 ( 1720 PWs) bands (ev): -28.4629 -28.4629 -11.3591 -11.3591 -10.3073 -10.3073 -10.1370 -10.1370 -7.8010 -7.8010 1.9404 1.9404 2.7993 2.7993 3.1824 3.1824 4.3797 4.3797 7.2941 7.2941 9.8068 9.8068 12.2791 12.2791 13.2404 13.2404 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1429 0.1229-0.5477 ( 1721 PWs) bands (ev): -28.4669 -28.4669 -11.3530 -11.3530 -10.3169 -10.3169 -10.1212 -10.1212 -7.7024 -7.7024 1.7986 1.7986 2.6710 2.6710 3.2164 3.2164 4.2631 4.2631 7.5331 7.5331 10.3719 10.3719 12.0318 12.0318 12.4656 12.4656 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1429 0.1229-0.3560 ( 1720 PWs) bands (ev): -28.4749 -28.4749 -11.3204 -11.3204 -10.2817 -10.2817 -10.0927 -10.0927 -7.6642 -7.6642 1.6460 1.6460 2.7323 2.7323 3.3286 3.3286 4.0799 4.0799 8.0929 8.0929 10.6770 10.6770 10.8488 10.8488 11.3537 11.3537 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1429 0.1229-0.1643 ( 1709 PWs) bands (ev): -28.4823 -28.4823 -11.2666 -11.2666 -10.1810 -10.1810 -10.0709 -10.0709 -7.8213 -7.8213 1.6693 1.6693 3.1996 3.1996 3.4987 3.4987 3.9352 3.9352 8.7618 8.7618 9.4803 9.4803 9.5574 9.5574 10.7519 10.7519 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1429 0.1229 0.0274 ( 1707 PWs) bands (ev): -28.4846 -28.4846 -11.2450 -11.2450 -10.1248 -10.1248 -10.0704 -10.0704 -7.9130 -7.9130 1.6954 1.6954 3.5484 3.5484 3.5780 3.5780 3.8129 3.8129 9.0554 9.0554 9.0981 9.0981 9.1338 9.1338 10.4212 10.4212 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1429 0.2673 0.3286 ( 1711 PWs) bands (ev): -28.4743 -28.4743 -11.3325 -11.3325 -10.3010 -10.3010 -10.0952 -10.0952 -7.6188 -7.6188 1.3941 1.3941 2.7767 2.7767 3.1702 3.1702 4.3801 4.3801 8.9598 8.9598 10.5580 10.5580 10.7325 10.7325 11.6122 11.6123 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1429 0.2673 0.5204 ( 1727 PWs) bands (ev): -28.4677 -28.4677 -11.3593 -11.3593 -10.3325 -10.3325 -10.1182 -10.1182 -7.6377 -7.6377 1.5443 1.5443 2.7277 2.7277 3.0382 3.0382 4.4696 4.4696 8.4528 8.4528 9.7220 9.7220 12.0781 12.0781 12.4195 12.4195 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1429 0.2673 0.7121 ( 1714 PWs) bands (ev): -28.4639 -28.4639 -11.3602 -11.3602 -10.3151 -10.3151 -10.1392 -10.1392 -7.7485 -7.7485 1.7334 1.7334 2.8889 2.8889 2.9855 2.9855 4.5600 4.5600 8.1956 8.1956 8.9419 8.9419 12.5221 12.5221 12.9888 12.9888 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1429 0.2673 0.9038 ( 1716 PWs) bands (ev): -28.4650 -28.4650 -11.3610 -11.3610 -10.3236 -10.3236 -10.1321 -10.1321 -7.7089 -7.7089 1.6716 1.6716 2.8247 2.8247 3.0009 3.0009 4.5297 4.5297 8.2670 8.2670 9.1641 9.1641 12.5712 12.5712 12.7415 12.7415 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1429 0.2673-0.4382 ( 1720 PWs) bands (ev): -28.4704 -28.4704 -11.3522 -11.3522 -10.3281 -10.3281 -10.1074 -10.1074 -7.6037 -7.6037 1.4565 1.4565 2.7001 2.7001 3.0837 3.0837 4.4256 4.4256 8.6504 8.6504 10.2668 10.2668 11.4594 11.4594 12.1026 12.1027 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1429 0.2673-0.2465 ( 1712 PWs) bands (ev): -28.4770 -28.4770 -11.3121 -11.3121 -10.2660 -10.2660 -10.0896 -10.0896 -7.6750 -7.6750 1.3880 1.3880 2.9270 2.9270 3.2494 3.2494 4.3557 4.3557 9.1720 9.1720 10.0319 10.0319 10.3721 10.3721 11.4395 11.4395 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1429 0.2673-0.0548 ( 1710 PWs) bands (ev): -28.4810 -28.4810 -11.2737 -11.2737 -10.1772 -10.1772 -10.0962 -10.0962 -7.8239 -7.8239 1.4149 1.4149 3.3216 3.3216 3.4340 3.4340 4.3058 4.3058 9.0105 9.0105 9.6491 9.6491 9.8232 9.8232 10.8500 10.8500 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1429 0.2673 0.1369 ( 1704 PWs) bands (ev): -28.4798 -28.4798 -11.2859 -11.2859 -10.2106 -10.2106 -10.0901 -10.0901 -7.7721 -7.7721 1.4040 1.4040 3.1896 3.1896 3.3578 3.3578 4.3265 4.3265 9.1678 9.1678 9.7494 9.7494 9.8726 9.8726 11.0849 11.0849 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1429 0.4118 0.4382 ( 1712 PWs) bands (ev): -28.4701 -28.4701 -11.3704 -11.3704 -10.3563 -10.3563 -10.0980 -10.0980 -7.5261 -7.5261 1.3460 1.3460 2.6267 2.6267 2.9475 2.9475 4.4724 4.4724 9.5701 9.5701 10.0336 10.0336 11.5154 11.5154 12.6136 12.6136 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1429 0.4118 0.6299 ( 1721 PWs) bands (ev): -28.4671 -28.4671 -11.3623 -11.3623 -10.3360 -10.3360 -10.1187 -10.1187 -7.6383 -7.6383 1.5524 1.5524 2.7399 2.7399 3.0043 3.0043 4.4805 4.4805 8.4983 8.4983 9.5865 9.5865 12.2185 12.2185 12.6270 12.6271 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1429 0.4118 0.8216 ( 1728 PWs) bands (ev): -28.4665 -28.4665 -11.3573 -11.3573 -10.3242 -10.3242 -10.1266 -10.1266 -7.6785 -7.6785 1.6134 1.6134 2.7580 2.7580 3.0632 3.0632 4.4933 4.4933 8.2596 8.2596 9.5214 9.5214 12.2490 12.2490 12.3725 12.3725 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1429 0.4118 1.0133 ( 1716 PWs) bands (ev): -28.4686 -28.4686 -11.3697 -11.3697 -10.3527 -10.3527 -10.1056 -10.1056 -7.5643 -7.5643 1.4293 1.4293 2.6761 2.6761 2.9418 2.9418 4.4677 4.4677 9.0773 9.0773 9.7665 9.7665 11.9231 11.9231 12.8692 12.8693 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1429 0.4118-0.3286 ( 1709 PWs) bands (ev): -28.4723 -28.4723 -11.3599 -11.3599 -10.3427 -10.3427 -10.0937 -10.0937 -7.5319 -7.5319 1.2884 1.2884 2.6435 2.6435 3.0078 3.0078 4.4985 4.4985 9.8736 9.8736 10.7083 10.7083 10.9157 10.9157 11.8506 11.8506 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1429 0.4118-0.1369 ( 1702 PWs) bands (ev): -28.4754 -28.4754 -11.3225 -11.3225 -10.2754 -10.2754 -10.1088 -10.1088 -7.6630 -7.6630 1.2999 1.2999 2.9126 2.9126 3.1868 3.1868 4.5629 4.5629 9.4267 9.4267 10.3659 10.3659 10.8022 10.8022 11.6253 11.6253 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1429 0.4118 0.0548 ( 1709 PWs) bands (ev): -28.4761 -28.4761 -11.3117 -11.3117 -10.2477 -10.2477 -10.1207 -10.1207 -7.7081 -7.7081 1.3103 1.3103 3.0044 3.0044 3.2531 3.2531 4.5787 4.5787 9.2452 9.2452 10.2010 10.2010 10.8300 10.8300 11.3583 11.3583 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1429 0.4118 0.2465 ( 1709 PWs) bands (ev): -28.4738 -28.4738 -11.3446 -11.3446 -10.3186 -10.3186 -10.0964 -10.0964 -7.5788 -7.5788 1.2839 1.2839 2.7368 2.7368 3.0785 3.0785 4.5271 4.5271 9.7865 9.7865 10.6065 10.6065 10.9173 10.9173 11.7541 11.7541 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1429-0.4551-0.2191 ( 1715 PWs) bands (ev): -28.4712 -28.4712 -11.3626 -11.3626 -10.3464 -10.3464 -10.0890 -10.0890 -7.5445 -7.5445 1.5376 1.5376 2.5710 2.5710 3.0301 3.0301 4.2098 4.2098 8.5715 8.5715 10.8653 10.8653 11.5765 11.5765 11.9759 11.9759 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1429-0.4551-0.0274 ( 1720 PWs) bands (ev): -28.4712 -28.4712 -11.3391 -11.3391 -10.3071 -10.3071 -10.1049 -10.1049 -7.6530 -7.6530 1.6864 1.6864 2.6567 2.6567 3.2638 3.2638 4.1569 4.1569 7.8344 7.8344 10.8678 10.8678 11.5450 11.5450 11.6707 11.6707 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1429-0.4551 0.1643 ( 1715 PWs) bands (ev): -28.4712 -28.4712 -11.3539 -11.3539 -10.3329 -10.3329 -10.0937 -10.0937 -7.5850 -7.5850 1.5953 1.5953 2.6095 2.6095 3.1066 3.1066 4.1857 4.1857 8.2577 8.2577 10.8711 10.8711 11.5923 11.5923 11.9452 11.9453 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1429-0.4551 0.3560 ( 1717 PWs) bands (ev): -28.4711 -28.4711 -11.3775 -11.3775 -10.3673 -10.3673 -10.0862 -10.0862 -7.4740 -7.4740 1.4157 1.4157 2.4686 2.4686 2.9357 2.9357 4.3031 4.3031 9.5358 9.5358 10.8683 10.8683 11.2958 11.2958 12.0479 12.0480 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1429-0.4551-0.9859 ( 1710 PWs) bands (ev): -28.4712 -28.4712 -11.3636 -11.3636 -10.3443 -10.3443 -10.1105 -10.1105 -7.5342 -7.5342 1.3892 1.3892 2.5608 2.5608 2.9889 2.9889 4.4760 4.4760 10.0297 10.0297 10.4487 10.4487 11.2641 11.2641 12.2355 12.2356 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1429-0.4551-0.7942 ( 1709 PWs) bands (ev): -28.4713 -28.4713 -11.3412 -11.3412 -10.2917 -10.2917 -10.1510 -10.1510 -7.6365 -7.6365 1.4107 1.4107 2.7932 2.7932 3.0620 3.0620 4.5824 4.5824 9.7972 9.7972 10.1060 10.1060 10.7875 10.7875 11.7622 11.7622 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1429-0.4551-0.6025 ( 1709 PWs) bands (ev): -28.4713 -28.4713 -11.3552 -11.3552 -10.3278 -10.3278 -10.1230 -10.1230 -7.5721 -7.5721 1.3973 1.3973 2.6408 2.6408 3.0168 3.0168 4.5197 4.5197 9.9693 9.9693 10.2692 10.2692 11.0814 11.0814 12.3241 12.3242 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1429-0.4551-0.4108 ( 1713 PWs) bands (ev): -28.4712 -28.4712 -11.3776 -11.3776 -10.3673 -10.3673 -10.0896 -10.0896 -7.4721 -7.4721 1.3921 1.3921 2.4570 2.4570 2.9364 2.9364 4.3509 4.3509 9.8553 9.8553 10.9639 10.9639 11.0893 11.0893 12.0507 12.0507 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1429-0.3106-0.1095 ( 1723 PWs) bands (ev): -28.4766 -28.4766 -11.3148 -11.3148 -10.2774 -10.2774 -10.0737 -10.0737 -7.6632 -7.6632 1.9413 1.9413 2.6183 2.6183 3.3159 3.3159 3.7713 3.7713 7.9774 7.9774 10.1526 10.1526 10.8933 10.8933 11.3946 11.3946 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1429-0.3106 0.0822 ( 1719 PWs) bands (ev): -28.4769 -28.4769 -11.3106 -11.3106 -10.2698 -10.2698 -10.0756 -10.0756 -7.6788 -7.6788 1.9587 1.9587 2.6359 2.6359 3.3646 3.3646 3.7500 3.7500 7.8909 7.8909 10.1917 10.1917 10.8395 10.8395 11.2892 11.2892 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1429-0.3106 0.2739 ( 1723 PWs) bands (ev): -28.4743 -28.4743 -11.3507 -11.3507 -10.3333 -10.3333 -10.0701 -10.0701 -7.5372 -7.5372 1.7873 1.7873 2.4357 2.4357 3.0438 3.0438 3.9210 3.9210 8.8410 8.8410 9.8761 9.8761 11.3705 11.3705 12.2191 12.2191 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1429-0.3106 0.4656 ( 1712 PWs) bands (ev): -28.4706 -28.4706 -11.3732 -11.3732 -10.3598 -10.3598 -10.0976 -10.0976 -7.5014 -7.5014 1.6962 1.6962 2.3340 2.3340 2.9519 2.9519 4.1534 4.1534 8.9871 8.9871 10.9690 10.9690 11.3592 11.3592 12.3709 12.3709 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1429-0.3106-0.8764 ( 1708 PWs) bands (ev): -28.4680 -28.4680 -11.3612 -11.3612 -10.3259 -10.3259 -10.1494 -10.1494 -7.6097 -7.6097 1.6876 1.6876 2.6268 2.6268 2.9352 2.9352 4.3553 4.3553 8.7043 8.7043 10.7564 10.7564 11.4345 11.4345 12.3839 12.3839 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1429-0.3106-0.6847 ( 1708 PWs) bands (ev): -28.4678 -28.4678 -11.3593 -11.3593 -10.3197 -10.3197 -10.1560 -10.1560 -7.6225 -7.6225 1.6866 1.6866 2.6754 2.6754 2.9252 2.9252 4.3717 4.3717 8.6834 8.6834 10.7094 10.7094 11.3892 11.3892 12.2674 12.2674 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1429-0.3106-0.4930 ( 1709 PWs) bands (ev): -28.4701 -28.4701 -11.3728 -11.3728 -10.3580 -10.3580 -10.1041 -10.1041 -7.5126 -7.5126 1.6943 1.6943 2.3550 2.3550 2.9507 2.9507 4.1880 4.1880 8.9369 8.9369 11.1249 11.1249 11.3628 11.3628 12.2917 12.2917 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1429-0.3106-0.3013 ( 1723 PWs) bands (ev): -28.4738 -28.4738 -11.3564 -11.3564 -10.3409 -10.3409 -10.0719 -10.0719 -7.5200 -7.5200 1.7636 1.7636 2.4026 2.4026 3.0167 3.0167 3.9508 3.9508 8.9794 8.9794 9.8856 9.8856 11.4335 11.4335 12.3368 12.3368 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1429-0.1661-0.0000 ( 1721 PWs) bands (ev): -28.4824 -28.4824 -11.2670 -11.2670 -10.1939 -10.1939 -10.0543 -10.0543 -7.8061 -7.8061 2.4450 2.4450 2.5483 2.5483 3.5188 3.5188 3.5617 3.5617 8.0616 8.0616 9.3154 9.3154 10.0783 10.0783 10.7251 10.7251 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1429-0.1661 0.1917 ( 1720 PWs) bands (ev): -28.4798 -28.4798 -11.2975 -11.2975 -10.2538 -10.2538 -10.0529 -10.0529 -7.6947 -7.6947 2.3245 2.3245 2.4097 2.4097 3.2741 3.2741 3.6511 3.6511 8.5409 8.5409 9.1077 9.1077 10.5278 10.5278 11.3532 11.3532 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1429-0.1661 0.3834 ( 1721 PWs) bands (ev): -28.4736 -28.4736 -11.3475 -11.3475 -10.3266 -10.3266 -10.0787 -10.0787 -7.5674 -7.5674 2.1659 2.1659 2.1762 2.1762 3.0939 3.0939 3.8340 3.8340 8.2234 8.2234 10.3403 10.3403 11.5083 11.5083 12.1692 12.1692 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1429-0.1661 0.5751 ( 1715 PWs) bands (ev): -28.4675 -28.4675 -11.3636 -11.3636 -10.3347 -10.3347 -10.1245 -10.1245 -7.6291 -7.6291 2.0202 2.0202 2.4383 2.4383 3.0346 3.0346 4.0780 4.0780 7.7356 7.7356 11.6579 11.6579 11.8190 11.8190 12.6332 12.6332 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1429-0.1661-0.7668 ( 1710 PWs) bands (ev): -28.4650 -28.4650 -11.3605 -11.3605 -10.3142 -10.3142 -10.1545 -10.1545 -7.7082 -7.7082 1.9781 1.9781 2.7920 2.7920 2.9310 2.9310 4.1925 4.1925 7.5577 7.5577 11.3650 11.3650 11.7651 11.7651 12.3498 12.3498 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2857-0.0433 0.2191 ( 1719 PWs) bands (ev): -28.4776 -28.4776 -11.3174 -11.3174 -10.2840 -10.2840 -10.0650 -10.0650 -7.6372 -7.6372 1.5701 1.5701 2.8273 2.8273 3.1858 3.1858 4.0473 4.0473 9.0364 9.0364 9.6240 9.6240 10.4900 10.4900 11.6414 11.6414 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2857-0.0433 0.4108 ( 1711 PWs) bands (ev): -28.4720 -28.4720 -11.3595 -11.3595 -10.3433 -10.3433 -10.0840 -10.0840 -7.5415 -7.5415 1.5270 1.5270 2.5786 2.5786 3.0409 3.0409 4.1841 4.1841 8.6439 8.6439 10.7884 10.7884 11.4866 11.4866 11.9150 11.9150 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2857-0.0433 0.6025 ( 1720 PWs) bands (ev): -28.4670 -28.4670 -11.3650 -11.3650 -10.3384 -10.3384 -10.1237 -10.1237 -7.6280 -7.6280 1.6489 1.6489 2.6837 2.6837 2.9856 2.9856 4.3644 4.3644 8.2321 8.2321 10.2850 10.2850 12.0710 12.0710 12.7700 12.7700 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2857-0.0433 0.7942 ( 1718 PWs) bands (ev): -28.4655 -28.4655 -11.3603 -11.3603 -10.3213 -10.3213 -10.1442 -10.1442 -7.6889 -7.6889 1.7054 1.7054 2.8489 2.8489 2.9316 2.9316 4.4350 4.4350 8.1150 8.1150 9.9754 9.9754 12.1049 12.1049 12.3843 12.3843 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2857-0.0433-0.5477 ( 1716 PWs) bands (ev): -28.4682 -28.4682 -11.3665 -11.3665 -10.3452 -10.3452 -10.1118 -10.1118 -7.5929 -7.5929 1.6098 1.6098 2.6210 2.6210 2.9991 2.9991 4.3163 4.3163 8.3236 8.3236 10.5119 10.5119 11.9993 11.9993 12.6483 12.6483 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2857-0.0433-0.3560 ( 1719 PWs) bands (ev): -28.4737 -28.4737 -11.3507 -11.3507 -10.3327 -10.3327 -10.0755 -10.0755 -7.5492 -7.5492 1.5195 1.5195 2.6185 2.6185 3.0683 3.0683 4.1365 4.1365 8.7941 8.7941 10.4373 10.4373 11.2616 11.2616 11.9295 11.9295 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2857-0.0433-0.1643 ( 1719 PWs) bands (ev): -28.4788 -28.4788 -11.3034 -11.3034 -10.2595 -10.2595 -10.0659 -10.0659 -7.6847 -7.6847 1.6017 1.6017 2.9170 2.9170 3.2611 3.2611 4.0220 4.0220 8.9148 8.9148 9.5938 9.5938 10.2341 10.2341 11.4044 11.4044 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2857-0.0433 0.0274 ( 1710 PWs) bands (ev): -28.4805 -28.4805 -11.2820 -11.2820 -10.2143 -10.2143 -10.0746 -10.0746 -7.7640 -7.7640 1.6523 1.6523 3.0313 3.0313 3.4433 3.4433 3.9769 3.9769 8.5938 8.5938 9.7587 9.7587 9.8712 9.8712 10.9446 10.9446 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2857 0.1012 0.3286 ( 1711 PWs) bands (ev): -28.4743 -28.4743 -11.3325 -11.3325 -10.3010 -10.3010 -10.0952 -10.0952 -7.6188 -7.6188 1.3941 1.3941 2.7767 2.7767 3.1702 3.1702 4.3801 4.3801 8.9598 8.9598 10.5580 10.5580 10.7325 10.7325 11.6122 11.6123 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2857 0.1012 0.5204 ( 1727 PWs) bands (ev): -28.4677 -28.4677 -11.3593 -11.3593 -10.3325 -10.3325 -10.1182 -10.1182 -7.6377 -7.6377 1.5443 1.5443 2.7277 2.7277 3.0382 3.0382 4.4696 4.4696 8.4528 8.4528 9.7220 9.7220 12.0781 12.0781 12.4195 12.4195 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2857 0.1012 0.7121 ( 1714 PWs) bands (ev): -28.4639 -28.4639 -11.3602 -11.3602 -10.3151 -10.3151 -10.1392 -10.1392 -7.7485 -7.7485 1.7334 1.7334 2.8889 2.8889 2.9855 2.9855 4.5600 4.5600 8.1956 8.1956 8.9419 8.9419 12.5221 12.5221 12.9888 12.9888 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2857 0.1012 0.9038 ( 1716 PWs) bands (ev): -28.4650 -28.4650 -11.3610 -11.3610 -10.3236 -10.3236 -10.1321 -10.1321 -7.7089 -7.7089 1.6716 1.6716 2.8247 2.8247 3.0009 3.0009 4.5297 4.5297 8.2670 8.2670 9.1641 9.1641 12.5712 12.5712 12.7415 12.7415 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2857 0.1012-0.4382 ( 1720 PWs) bands (ev): -28.4704 -28.4704 -11.3522 -11.3522 -10.3281 -10.3281 -10.1074 -10.1074 -7.6037 -7.6037 1.4565 1.4565 2.7001 2.7001 3.0837 3.0837 4.4256 4.4256 8.6504 8.6504 10.2668 10.2668 11.4594 11.4594 12.1026 12.1026 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2857 0.1012-0.2465 ( 1712 PWs) bands (ev): -28.4770 -28.4770 -11.3121 -11.3121 -10.2660 -10.2660 -10.0896 -10.0896 -7.6750 -7.6750 1.3880 1.3880 2.9270 2.9270 3.2494 3.2494 4.3557 4.3557 9.1720 9.1720 10.0319 10.0319 10.3721 10.3721 11.4395 11.4395 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2857 0.1012-0.0548 ( 1710 PWs) bands (ev): -28.4810 -28.4810 -11.2737 -11.2737 -10.1772 -10.1772 -10.0962 -10.0962 -7.8239 -7.8239 1.4149 1.4149 3.3216 3.3216 3.4340 3.4340 4.3058 4.3058 9.0105 9.0105 9.6491 9.6491 9.8232 9.8232 10.8500 10.8500 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2857 0.1012 0.1369 ( 1704 PWs) bands (ev): -28.4798 -28.4798 -11.2859 -11.2859 -10.2106 -10.2106 -10.0901 -10.0901 -7.7721 -7.7721 1.4040 1.4040 3.1896 3.1896 3.3578 3.3578 4.3265 4.3265 9.1678 9.1678 9.7494 9.7494 9.8726 9.8726 11.0849 11.0849 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2857 0.2457 0.4382 ( 1725 PWs) bands (ev): -28.4692 -28.4692 -11.3510 -11.3510 -10.3188 -10.3188 -10.1318 -10.1318 -7.6280 -7.6280 1.4477 1.4477 2.7664 2.7664 3.0290 3.0290 4.5542 4.5542 9.2723 9.2723 9.5614 9.5614 11.2537 11.2537 12.0102 12.0102 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2857 0.2457 0.6299 ( 1717 PWs) bands (ev): -28.4641 -28.4641 -11.3599 -11.3599 -10.3159 -10.3159 -10.1399 -10.1399 -7.7402 -7.7402 1.7142 1.7142 2.9071 2.9071 2.9580 2.9580 4.5623 4.5623 8.2885 8.2885 8.9277 8.9277 12.4813 12.4813 12.9000 12.9000 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2857 0.2457 0.8216 ( 1716 PWs) bands (ev): -28.4631 -28.4631 -11.3596 -11.3596 -10.3082 -10.3082 -10.1421 -10.1421 -7.7816 -7.7816 1.7920 1.7920 2.8969 2.8969 3.0207 3.0207 4.5736 4.5736 8.0375 8.0375 8.8602 8.8602 12.4497 12.4497 13.1630 13.1631 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2857 0.2457 1.0133 ( 1722 PWs) bands (ev): -28.4666 -28.4666 -11.3577 -11.3577 -10.3239 -10.3239 -10.1354 -10.1354 -7.6651 -7.6651 1.5580 1.5580 2.8200 2.8200 2.9703 2.9703 4.5515 4.5515 8.9183 8.9183 9.0992 9.0992 11.9908 11.9908 12.2683 12.2683 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2857 0.2457-0.3286 ( 1720 PWs) bands (ev): -28.4729 -28.4729 -11.3334 -11.3334 -10.2905 -10.2905 -10.1270 -10.1270 -7.6396 -7.6396 1.3520 1.3520 2.8162 2.8162 3.1385 3.1385 4.5686 4.5686 9.4712 9.4712 10.3941 10.3941 10.4996 10.4996 11.6493 11.6493 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2857 0.2457-0.1369 ( 1713 PWs) bands (ev): -28.4781 -28.4781 -11.2930 -11.2930 -10.1989 -10.1989 -10.1257 -10.1257 -7.7904 -7.7904 1.3032 1.3032 3.2295 3.2295 3.3590 3.3590 4.5810 4.5810 8.8411 8.8411 10.2969 10.2969 10.6158 10.6158 11.0410 11.0410 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2857 0.2457 0.0548 ( 1717 PWs) bands (ev): -28.4792 -28.4792 -11.2825 -11.2825 -10.1629 -10.1629 -10.1341 -10.1341 -7.8422 -7.8422 1.3006 1.3006 3.3847 3.3847 3.4233 3.4233 4.5723 4.5723 8.6088 8.6088 10.4020 10.4020 10.4576 10.4576 10.8284 10.8284 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2857 0.2457 0.2465 ( 1705 PWs) bands (ev): -28.4755 -28.4755 -11.3156 -11.3156 -10.2547 -10.2547 -10.1245 -10.1245 -7.6941 -7.6941 1.3186 1.3186 2.9594 2.9594 3.2359 3.2359 4.5796 4.5796 9.3304 9.3304 10.1498 10.1498 10.8660 10.8660 11.3792 11.3792 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2857 0.3902 0.5477 ( 1717 PWs) bands (ev): -28.4662 -28.4662 -11.3627 -11.3627 -10.3302 -10.3302 -10.1344 -10.1344 -7.6603 -7.6603 1.6804 1.6804 2.7564 2.7564 2.9685 2.9685 4.4033 4.4033 8.1656 8.1656 10.1106 10.1106 12.0972 12.0972 12.5923 12.5923 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2857 0.3902 0.7395 ( 1721 PWs) bands (ev): -28.4640 -28.4640 -11.3583 -11.3583 -10.3121 -10.3121 -10.1329 -10.1329 -7.7690 -7.7690 1.8985 1.8985 2.7545 2.7545 3.1844 3.1844 4.3495 4.3495 7.3654 7.3654 9.9502 9.9502 12.2621 12.2621 13.1495 13.1495 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2857 0.3902 0.9312 ( 1717 PWs) bands (ev): -28.4652 -28.4652 -11.3616 -11.3616 -10.3247 -10.3247 -10.1338 -10.1338 -7.7004 -7.7004 1.7646 1.7646 2.7619 2.7619 3.0370 3.0370 4.3780 4.3780 7.8227 7.8227 10.0432 10.0432 12.4620 12.4620 12.5917 12.5917 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2857 0.3902 1.1229 ( 1716 PWs) bands (ev): -28.4692 -28.4692 -11.3579 -11.3579 -10.3278 -10.3278 -10.1358 -10.1358 -7.5951 -7.5951 1.4840 1.4840 2.6910 2.6910 2.9673 2.9673 4.4930 4.4930 9.3089 9.3089 10.2310 10.2310 11.1054 11.1054 12.2756 12.2756 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2857 0.3902-0.2191 ( 1703 PWs) bands (ev): -28.4738 -28.4738 -11.3283 -11.3283 -10.2701 -10.2701 -10.1383 -10.1383 -7.6773 -7.6773 1.3434 1.3434 2.8947 2.8947 3.1673 3.1673 4.6267 4.6267 9.2405 9.2405 10.9241 10.9241 11.2418 11.2418 11.6952 11.6952 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2857 0.3902-0.0274 ( 1700 PWs) bands (ev): -28.4762 -28.4762 -11.3038 -11.3038 -10.1994 -10.1994 -10.1519 -10.1519 -7.8009 -7.8009 1.3075 1.3075 3.2393 3.2393 3.3261 3.3261 4.6846 4.6846 8.5592 8.5592 11.0062 11.0062 11.1544 11.1544 11.3178 11.3178 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2857 0.3902 0.1643 ( 1700 PWs) bands (ev): -28.4748 -28.4748 -11.3185 -11.3185 -10.2462 -10.2462 -10.1407 -10.1407 -7.7231 -7.7231 1.3262 1.3262 3.0168 3.0168 3.2293 3.2293 4.6535 4.6535 8.9516 8.9516 11.0435 11.0435 11.3385 11.3385 11.5039 11.5039 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2857 0.3902 0.3560 ( 1712 PWs) bands (ev): -28.4706 -28.4706 -11.3517 -11.3517 -10.3175 -10.3175 -10.1362 -10.1362 -7.5979 -7.5979 1.4274 1.4274 2.6998 2.6998 3.0134 3.0134 4.5340 4.5340 9.8145 9.8145 10.1102 10.1102 10.9247 10.9247 12.1142 12.1142 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2857-0.4767-0.1095 ( 1718 PWs) bands (ev): -28.4675 -28.4675 -11.3547 -11.3547 -10.3213 -10.3213 -10.1156 -10.1156 -7.6847 -7.6847 2.0078 2.0078 2.5468 2.5468 3.2254 3.2254 4.0218 4.0218 7.3032 7.3032 11.2154 11.2154 12.0852 12.0852 12.4696 12.4696 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2857-0.4767 0.0822 ( 1716 PWs) bands (ev): -28.4674 -28.4674 -11.3528 -11.3528 -10.3175 -10.3175 -10.1158 -10.1158 -7.6994 -7.6994 2.0341 2.0341 2.5544 2.5544 3.2698 3.2698 4.0013 4.0013 7.2058 7.2058 11.2046 11.2046 12.0154 12.0154 12.4893 12.4893 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2857-0.4767 0.2739 ( 1710 PWs) bands (ev): -28.4687 -28.4687 -11.3683 -11.3683 -10.3470 -10.3470 -10.1168 -10.1168 -7.5689 -7.5689 1.7717 1.7717 2.4565 2.4565 2.9749 2.9749 4.1891 4.1891 8.3570 8.3570 11.2271 11.2271 11.7126 11.7126 12.3918 12.3918 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2857-0.4767 0.4656 ( 1700 PWs) bands (ev): -28.4708 -28.4708 -11.3618 -11.3618 -10.3369 -10.3369 -10.1276 -10.1276 -7.5521 -7.5521 1.5413 1.5413 2.4731 2.4731 3.0002 3.0002 4.4171 4.4171 10.0656 10.0656 10.2411 10.2411 11.5737 11.5737 12.3181 12.3181 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2857-0.4767-0.8764 ( 1700 PWs) bands (ev): -28.4725 -28.4725 -11.3345 -11.3345 -10.2691 -10.2691 -10.1593 -10.1593 -7.6809 -7.6809 1.4382 1.4382 2.8399 2.8399 3.1424 3.1424 4.5877 4.5877 9.1454 9.1454 11.0042 11.0042 11.6969 11.6969 11.8104 11.8104 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2857-0.4767-0.6847 ( 1698 PWs) bands (ev): -28.4726 -28.4726 -11.3317 -11.3317 -10.2585 -10.2585 -10.1657 -10.1657 -7.6956 -7.6956 1.4318 1.4318 2.8870 2.8870 3.1535 3.1535 4.6007 4.6007 9.0726 9.0726 11.0170 11.0170 11.5913 11.5913 11.7484 11.7484 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2857-0.4767-0.4930 ( 1700 PWs) bands (ev): -28.4711 -28.4711 -11.3582 -11.3582 -10.3300 -10.3300 -10.1305 -10.1305 -7.5664 -7.5664 1.5197 1.5197 2.5114 2.5114 3.0211 3.0211 4.4477 4.4477 9.9416 9.9416 10.4244 10.4244 11.6109 11.6109 12.3263 12.3263 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2857-0.4767-0.3013 ( 1711 PWs) bands (ev): -28.4690 -28.4690 -11.3695 -11.3695 -10.3494 -10.3494 -10.1176 -10.1176 -7.5541 -7.5541 1.7308 1.7308 2.4390 2.4390 2.9583 2.9583 4.2210 4.2210 8.5935 8.5935 11.1581 11.1581 11.6275 11.6275 12.3582 12.3582 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2857-0.3322 0.0000 ( 1715 PWs) bands (ev): -28.4721 -28.4721 -11.3312 -11.3312 -10.2944 -10.2944 -10.0968 -10.0968 -7.6829 -7.6829 2.2955 2.2955 2.3455 2.3455 3.4208 3.4208 3.6869 3.6869 7.2291 7.2291 11.1350 11.1350 11.4680 11.4680 11.7021 11.7021 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2857-0.3322 0.1917 ( 1718 PWs) bands (ev): -28.4717 -28.4717 -11.3515 -11.3515 -10.3288 -10.3288 -10.0911 -10.0911 -7.5882 -7.5882 2.1591 2.1591 2.2230 2.2230 3.1185 3.1185 3.8713 3.8713 7.8779 7.8779 10.9249 10.9249 11.7042 11.7042 12.2511 12.2511 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2857-0.3322 0.3834 ( 1712 PWs) bands (ev): -28.4709 -28.4709 -11.3746 -11.3746 -10.3621 -10.3621 -10.0998 -10.0998 -7.4866 -7.4866 1.8486 1.8486 2.1424 2.1424 2.9424 2.9424 4.1232 4.1232 9.3708 9.3708 10.6240 10.6240 11.1737 11.1737 12.8578 12.8578 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2857-0.3322 0.5751 ( 1703 PWs) bands (ev): -28.4702 -28.4702 -11.3617 -11.3617 -10.3329 -10.3329 -10.1385 -10.1385 -7.5635 -7.5635 1.6499 1.6499 2.4329 2.4329 2.9894 2.9894 4.3683 4.3683 9.7973 9.7973 10.1939 10.1939 11.7665 11.7665 12.4846 12.4846 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2857-0.3322-0.7668 ( 1704 PWs) bands (ev): -28.4699 -28.4699 -11.3463 -11.3463 -10.2791 -10.2791 -10.1854 -10.1854 -7.6473 -7.6473 1.5901 1.5901 2.7398 2.7398 3.0040 3.0040 4.4762 4.4762 9.7075 9.7075 9.7686 9.7686 11.7713 11.7713 11.7933 11.7933 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2857-0.1878 0.1095 ( 1723 PWs) bands (ev): -28.4766 -28.4766 -11.3148 -11.3148 -10.2774 -10.2774 -10.0737 -10.0737 -7.6632 -7.6632 1.9413 1.9413 2.6183 2.6183 3.3159 3.3159 3.7713 3.7713 7.9774 7.9774 10.1526 10.1526 10.8933 10.8933 11.3946 11.3946 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2857-0.1878 0.3013 ( 1723 PWs) bands (ev): -28.4738 -28.4738 -11.3564 -11.3564 -10.3409 -10.3409 -10.0719 -10.0719 -7.5200 -7.5200 1.7636 1.7636 2.4026 2.4026 3.0167 3.0167 3.9508 3.9508 8.9794 8.9794 9.8856 9.8856 11.4335 11.4335 12.3368 12.3368 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2857-0.1878 0.4930 ( 1709 PWs) bands (ev): -28.4701 -28.4701 -11.3728 -11.3728 -10.3580 -10.3580 -10.1041 -10.1041 -7.5126 -7.5126 1.6943 1.6943 2.3550 2.3550 2.9507 2.9507 4.1880 4.1880 8.9369 8.9369 11.1249 11.1249 11.3628 11.3628 12.2917 12.2917 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2857-0.1878 0.6847 ( 1708 PWs) bands (ev): -28.4678 -28.4678 -11.3593 -11.3593 -10.3197 -10.3197 -10.1560 -10.1560 -7.6225 -7.6225 1.6866 1.6866 2.6754 2.6754 2.9252 2.9252 4.3717 4.3717 8.6834 8.6834 10.7094 10.7094 11.3892 11.3892 12.2674 12.2674 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2857-0.1878-0.6573 ( 1708 PWs) bands (ev): -28.4680 -28.4680 -11.3612 -11.3612 -10.3259 -10.3259 -10.1494 -10.1494 -7.6097 -7.6097 1.6876 1.6876 2.6268 2.6268 2.9352 2.9352 4.3553 4.3553 8.7043 8.7043 10.7564 10.7564 11.4345 11.4345 12.3839 12.3839 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2857-0.1878-0.4656 ( 1712 PWs) bands (ev): -28.4706 -28.4706 -11.3732 -11.3732 -10.3598 -10.3598 -10.0976 -10.0976 -7.5014 -7.5014 1.6962 1.6962 2.3340 2.3340 2.9519 2.9519 4.1534 4.1534 8.9871 8.9871 10.9690 10.9690 11.3592 11.3592 12.3709 12.3709 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2857-0.1878-0.2739 ( 1723 PWs) bands (ev): -28.4743 -28.4743 -11.3507 -11.3507 -10.3333 -10.3333 -10.0701 -10.0701 -7.5372 -7.5372 1.7873 1.7873 2.4357 2.4357 3.0438 3.0438 3.9210 3.9210 8.8410 8.8410 9.8761 9.8761 11.3705 11.3705 12.2191 12.2191 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2857-0.1878-0.0822 ( 1719 PWs) bands (ev): -28.4769 -28.4769 -11.3106 -11.3106 -10.2698 -10.2698 -10.0756 -10.0756 -7.6788 -7.6788 1.9587 1.9587 2.6359 2.6359 3.3646 3.3646 3.7500 3.7500 7.8909 7.8909 10.1917 10.1917 10.8395 10.8395 11.2892 11.2892 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4286-0.0649 0.3286 ( 1716 PWs) bands (ev): -28.4723 -28.4723 -11.3725 -11.3725 -10.3621 -10.3621 -10.0743 -10.0743 -7.4766 -7.4766 1.2737 1.2737 2.5773 2.5773 2.9588 2.9588 4.3784 4.3784 9.7473 9.7473 10.7722 10.7722 11.2610 11.2610 11.7622 11.7622 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4286-0.0649 0.5204 ( 1715 PWs) bands (ev): -28.4703 -28.4703 -11.3734 -11.3734 -10.3611 -10.3611 -10.0929 -10.0929 -7.5087 -7.5087 1.3265 1.3265 2.6022 2.6022 2.9397 2.9397 4.4568 4.4568 9.6143 9.6143 10.1761 10.1761 11.5507 11.5507 12.5259 12.5259 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4286-0.0649 0.7121 ( 1724 PWs) bands (ev): -28.4692 -28.4692 -11.3527 -11.3527 -10.3225 -10.3225 -10.1285 -10.1285 -7.6197 -7.6197 1.4401 1.4401 2.7562 2.7562 3.0195 3.0195 4.5477 4.5477 9.3017 9.3017 9.5825 9.5825 11.2755 11.2755 12.0815 12.0815 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4286-0.0649 0.9038 ( 1713 PWs) bands (ev): -28.4696 -28.4696 -11.3603 -11.3603 -10.3384 -10.3384 -10.1147 -10.1147 -7.5806 -7.5806 1.4028 1.4028 2.7043 2.7043 2.9826 2.9826 4.5171 4.5171 9.4281 9.4281 9.7170 9.7170 11.3784 11.3784 12.4192 12.4192 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4286-0.0649-0.4382 ( 1716 PWs) bands (ev): -28.4711 -28.4711 -11.3786 -11.3786 -10.3692 -10.3692 -10.0808 -10.0808 -7.4715 -7.4715 1.2800 1.2800 2.5546 2.5546 2.9309 2.9309 4.4145 4.4145 9.7324 9.7324 10.6476 10.6476 11.4982 11.4982 11.9852 11.9853 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4286-0.0649-0.2465 ( 1715 PWs) bands (ev): -28.4732 -28.4732 -11.3588 -11.3588 -10.3438 -10.3438 -10.0775 -10.0775 -7.5213 -7.5213 1.3114 1.3114 2.6504 2.6504 3.0160 3.0160 4.3701 4.3701 9.4940 9.4940 10.6196 10.6196 11.0771 11.0771 11.7373 11.7373 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4286-0.0649-0.0548 ( 1716 PWs) bands (ev): -28.4745 -28.4745 -11.3259 -11.3259 -10.2878 -10.2878 -10.1022 -10.1022 -7.6442 -7.6442 1.4145 1.4145 2.8028 2.8028 3.2206 3.2206 4.3851 4.3851 8.8415 8.8415 10.4908 10.4908 10.7179 10.7179 11.4929 11.4930 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4286-0.0649 0.1369 ( 1716 PWs) bands (ev): -28.4741 -28.4741 -11.3370 -11.3370 -10.3094 -10.3094 -10.0911 -10.0911 -7.6015 -7.6015 1.3798 1.3798 2.7572 2.7572 3.1382 3.1382 4.3771 4.3771 9.0453 9.0453 10.5873 10.5873 10.7625 10.7625 11.6641 11.6641 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4286 0.0796 0.4382 ( 1712 PWs) bands (ev): -28.4701 -28.4701 -11.3704 -11.3704 -10.3563 -10.3563 -10.0980 -10.0980 -7.5261 -7.5261 1.3460 1.3460 2.6267 2.6267 2.9475 2.9475 4.4724 4.4724 9.5701 9.5701 10.0336 10.0336 11.5154 11.5154 12.6136 12.6136 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4286 0.0796 0.6299 ( 1721 PWs) bands (ev): -28.4671 -28.4671 -11.3623 -11.3623 -10.3360 -10.3360 -10.1187 -10.1187 -7.6383 -7.6383 1.5524 1.5524 2.7399 2.7399 3.0043 3.0043 4.4805 4.4805 8.4983 8.4983 9.5865 9.5865 12.2185 12.2185 12.6270 12.6270 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4286 0.0796 0.8216 ( 1728 PWs) bands (ev): -28.4665 -28.4665 -11.3573 -11.3573 -10.3242 -10.3242 -10.1266 -10.1266 -7.6785 -7.6785 1.6134 1.6134 2.7580 2.7580 3.0632 3.0632 4.4933 4.4933 8.2596 8.2596 9.5214 9.5214 12.2490 12.2490 12.3725 12.3726 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4286 0.0796 1.0133 ( 1716 PWs) bands (ev): -28.4686 -28.4686 -11.3697 -11.3697 -10.3527 -10.3527 -10.1056 -10.1056 -7.5643 -7.5643 1.4293 1.4293 2.6761 2.6761 2.9418 2.9418 4.4677 4.4677 9.0773 9.0773 9.7665 9.7665 11.9231 11.9231 12.8693 12.8693 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4286 0.0796-0.3286 ( 1709 PWs) bands (ev): -28.4723 -28.4723 -11.3599 -11.3599 -10.3427 -10.3427 -10.0937 -10.0937 -7.5319 -7.5319 1.2884 1.2884 2.6435 2.6435 3.0078 3.0078 4.4985 4.4985 9.8736 9.8736 10.7083 10.7083 10.9157 10.9157 11.8506 11.8506 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4286 0.0796-0.1369 ( 1702 PWs) bands (ev): -28.4754 -28.4754 -11.3225 -11.3225 -10.2754 -10.2754 -10.1088 -10.1088 -7.6630 -7.6630 1.2999 1.2999 2.9126 2.9126 3.1868 3.1868 4.5629 4.5629 9.4267 9.4267 10.3659 10.3659 10.8022 10.8022 11.6253 11.6253 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4286 0.0796 0.0548 ( 1709 PWs) bands (ev): -28.4761 -28.4761 -11.3117 -11.3117 -10.2477 -10.2477 -10.1207 -10.1207 -7.7081 -7.7081 1.3103 1.3103 3.0044 3.0044 3.2531 3.2531 4.5787 4.5787 9.2452 9.2452 10.2010 10.2010 10.8300 10.8300 11.3583 11.3583 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4286 0.0796 0.2465 ( 1709 PWs) bands (ev): -28.4738 -28.4738 -11.3446 -11.3446 -10.3186 -10.3186 -10.0964 -10.0964 -7.5788 -7.5788 1.2839 1.2839 2.7368 2.7368 3.0785 3.0785 4.5271 4.5271 9.7865 9.7865 10.6065 10.6065 10.9173 10.9173 11.7541 11.7541 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4286 0.2241 0.5477 ( 1717 PWs) bands (ev): -28.4662 -28.4662 -11.3627 -11.3627 -10.3302 -10.3302 -10.1344 -10.1344 -7.6603 -7.6603 1.6804 1.6804 2.7564 2.7564 2.9685 2.9685 4.4033 4.4033 8.1656 8.1656 10.1106 10.1106 12.0972 12.0972 12.5923 12.5923 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4286 0.2241 0.7395 ( 1721 PWs) bands (ev): -28.4640 -28.4640 -11.3583 -11.3583 -10.3121 -10.3121 -10.1329 -10.1329 -7.7690 -7.7690 1.8985 1.8985 2.7545 2.7545 3.1844 3.1844 4.3495 4.3495 7.3654 7.3654 9.9502 9.9502 12.2621 12.2621 13.1495 13.1495 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4286 0.2241 0.9312 ( 1717 PWs) bands (ev): -28.4652 -28.4652 -11.3616 -11.3616 -10.3247 -10.3247 -10.1338 -10.1338 -7.7004 -7.7004 1.7646 1.7646 2.7619 2.7619 3.0370 3.0370 4.3780 4.3780 7.8227 7.8227 10.0432 10.0432 12.4620 12.4620 12.5917 12.5917 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4286 0.2241 1.1229 ( 1716 PWs) bands (ev): -28.4692 -28.4692 -11.3579 -11.3579 -10.3278 -10.3278 -10.1358 -10.1358 -7.5951 -7.5951 1.4840 1.4840 2.6910 2.6910 2.9673 2.9673 4.4930 4.4930 9.3089 9.3089 10.2310 10.2310 11.1054 11.1054 12.2756 12.2756 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4286 0.2241-0.2191 ( 1703 PWs) bands (ev): -28.4738 -28.4738 -11.3283 -11.3283 -10.2701 -10.2701 -10.1383 -10.1383 -7.6773 -7.6773 1.3434 1.3434 2.8947 2.8947 3.1673 3.1673 4.6267 4.6267 9.2405 9.2405 10.9241 10.9241 11.2418 11.2418 11.6952 11.6952 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4286 0.2241-0.0274 ( 1700 PWs) bands (ev): -28.4762 -28.4762 -11.3038 -11.3038 -10.1994 -10.1994 -10.1519 -10.1519 -7.8009 -7.8009 1.3075 1.3075 3.2393 3.2393 3.3261 3.3261 4.6846 4.6846 8.5592 8.5592 11.0062 11.0062 11.1544 11.1544 11.3178 11.3178 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4286 0.2241 0.1643 ( 1700 PWs) bands (ev): -28.4748 -28.4748 -11.3185 -11.3185 -10.2462 -10.2462 -10.1407 -10.1407 -7.7231 -7.7231 1.3262 1.3262 3.0168 3.0168 3.2293 3.2293 4.6535 4.6535 8.9516 8.9516 11.0435 11.0435 11.3385 11.3385 11.5039 11.5039 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4286 0.2241 0.3560 ( 1712 PWs) bands (ev): -28.4706 -28.4706 -11.3517 -11.3517 -10.3175 -10.3175 -10.1362 -10.1362 -7.5979 -7.5979 1.4274 1.4274 2.6998 2.6998 3.0134 3.0134 4.5340 4.5340 9.8145 9.8145 10.1102 10.1102 10.9247 10.9247 12.1142 12.1142 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4286 0.3686 0.6573 ( 1720 PWs) bands (ev): -28.4635 -28.4635 -11.3597 -11.3597 -10.3112 -10.3112 -10.1371 -10.1371 -7.7829 -7.7829 2.0652 2.0652 2.7624 2.7624 3.1901 3.1901 4.1600 4.1600 7.0538 7.0538 10.7542 10.7542 12.3018 12.3018 12.8551 12.8551 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4286 0.3686 0.8490 ( 1721 PWs) bands (ev): -28.4632 -28.4632 -11.3593 -11.3593 -10.3097 -10.3097 -10.1344 -10.1344 -7.7980 -7.7980 2.0980 2.0980 2.7559 2.7559 3.2404 3.2404 4.1394 4.1394 6.9526 6.9526 10.7374 10.7374 12.2489 12.2489 13.0586 13.0586 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4286 0.3686 1.0407 ( 1716 PWs) bands (ev): -28.4663 -28.4663 -11.3594 -11.3594 -10.3154 -10.3154 -10.1593 -10.1593 -7.6653 -7.6653 1.7811 1.7811 2.8275 2.8275 2.8532 2.8532 4.3302 4.3302 8.1478 8.1478 10.8498 10.8498 11.5314 11.5314 12.2521 12.2521 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4286 0.3686 1.2324 ( 1707 PWs) bands (ev): -28.4710 -28.4710 -11.3410 -11.3410 -10.2739 -10.2739 -10.1765 -10.1765 -7.6570 -7.6570 1.4972 1.4972 2.7955 2.7955 3.0543 3.0543 4.5442 4.5442 9.5680 9.5680 10.1187 10.1187 11.5036 11.5036 11.6924 11.6924 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4286 0.3686-0.1095 ( 1702 PWs) bands (ev): -28.4746 -28.4746 -11.3129 -11.3129 -10.2008 -10.2008 -10.1725 -10.1725 -7.8050 -7.8050 1.3660 1.3660 3.2166 3.2166 3.2972 3.2972 4.6802 4.6802 8.4208 8.4208 11.0236 11.0236 11.8394 11.8394 11.8785 11.8785 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4286 0.3686 0.0822 ( 1698 PWs) bands (ev): -28.4749 -28.4749 -11.3104 -11.3104 -10.1958 -10.1958 -10.1692 -10.1692 -7.8219 -7.8219 1.3579 1.3579 3.2668 3.2668 3.3221 3.3221 4.6887 4.6887 8.3341 8.3341 10.9446 10.9446 11.8666 11.8666 11.9068 11.9068 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4286 0.3686 0.2739 ( 1709 PWs) bands (ev): -28.4716 -28.4716 -11.3367 -11.3367 -10.2632 -10.2632 -10.1774 -10.1774 -7.6738 -7.6738 1.4696 1.4696 2.8399 2.8399 3.0911 3.0911 4.5707 4.5707 9.3589 9.3589 10.4281 10.4281 11.5584 11.5584 11.6077 11.6077 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4286 0.3686 0.4656 ( 1711 PWs) bands (ev): -28.4669 -28.4669 -11.3583 -11.3583 -10.3134 -10.3134 -10.1628 -10.1628 -7.6508 -7.6508 1.7320 1.7320 2.7900 2.7900 2.8713 2.8713 4.3617 4.3617 8.3950 8.3950 10.7863 10.7863 11.3898 11.3898 12.1829 12.1829 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4286-0.4984-0.0000 ( 1718 PWs) bands (ev): -28.4640 -28.4640 -11.3567 -11.3567 -10.3100 -10.3100 -10.1245 -10.1245 -7.7945 -7.7945 2.2578 2.2578 2.6371 2.6371 3.3709 3.3709 3.9332 3.9332 6.7173 6.7173 11.3237 11.3237 12.0577 12.0577 13.2186 13.2187 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4286-0.4984 0.1917 ( 1712 PWs) bands (ev): -28.4654 -28.4654 -11.3615 -11.3615 -10.3217 -10.3217 -10.1395 -10.1395 -7.6991 -7.6991 2.0431 2.0431 2.6355 2.6355 3.0463 3.0463 4.1170 4.1170 7.4184 7.4184 11.4474 11.4474 12.0021 12.0021 12.5367 12.5367 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4286-0.4984 0.3834 ( 1701 PWs) bands (ev): -28.4689 -28.4689 -11.3578 -11.3578 -10.3163 -10.3163 -10.1598 -10.1598 -7.6052 -7.6052 1.6899 1.6899 2.5750 2.5750 2.9581 2.9581 4.3705 4.3705 9.1430 9.1430 10.3722 10.3722 11.7604 11.7605 12.2429 12.2429 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4286-0.4984 0.5751 ( 1694 PWs) bands (ev): -28.4725 -28.4725 -11.3325 -11.3325 -10.2566 -10.2566 -10.1691 -10.1691 -7.7057 -7.7057 1.4666 1.4666 2.8808 2.8808 3.1670 3.1670 4.5818 4.5818 8.9474 8.9474 11.2483 11.2483 11.6009 11.6009 12.1050 12.1050 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4286-0.4984-0.7668 ( 1710 PWs) bands (ev): -28.4740 -28.4740 -11.3162 -11.3162 -10.1994 -10.1994 -10.1819 -10.1819 -7.8069 -7.8069 1.3986 1.3986 3.2056 3.2056 3.2867 3.2867 4.6619 4.6619 8.3774 8.3774 11.0309 11.0309 12.0419 12.0419 12.1355 12.1356 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4286-0.3539 0.1095 ( 1718 PWs) bands (ev): -28.4675 -28.4675 -11.3547 -11.3547 -10.3213 -10.3213 -10.1156 -10.1156 -7.6847 -7.6847 2.0078 2.0078 2.5468 2.5468 3.2254 3.2254 4.0218 4.0218 7.3032 7.3032 11.2154 11.2154 12.0852 12.0852 12.4696 12.4696 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4286-0.3539 0.3013 ( 1711 PWs) bands (ev): -28.4690 -28.4690 -11.3695 -11.3695 -10.3494 -10.3494 -10.1176 -10.1176 -7.5541 -7.5541 1.7308 1.7308 2.4390 2.4390 2.9583 2.9583 4.2210 4.2210 8.5935 8.5935 11.1581 11.1581 11.6275 11.6275 12.3582 12.3582 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4286-0.3539 0.4930 ( 1700 PWs) bands (ev): -28.4711 -28.4711 -11.3582 -11.3582 -10.3300 -10.3300 -10.1305 -10.1305 -7.5664 -7.5664 1.5197 1.5197 2.5114 2.5114 3.0211 3.0211 4.4477 4.4477 9.9416 9.9416 10.4244 10.4244 11.6109 11.6109 12.3263 12.3263 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4286-0.3539 0.6847 ( 1698 PWs) bands (ev): -28.4726 -28.4726 -11.3317 -11.3317 -10.2585 -10.2585 -10.1657 -10.1657 -7.6956 -7.6956 1.4318 1.4318 2.8870 2.8870 3.1535 3.1535 4.6007 4.6007 9.0726 9.0726 11.0170 11.0170 11.5913 11.5913 11.7484 11.7484 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4286-0.3539-0.6573 ( 1700 PWs) bands (ev): -28.4725 -28.4725 -11.3345 -11.3345 -10.2691 -10.2691 -10.1593 -10.1593 -7.6809 -7.6809 1.4382 1.4382 2.8399 2.8399 3.1424 3.1424 4.5877 4.5877 9.1454 9.1454 11.0042 11.0042 11.6969 11.6969 11.8104 11.8105 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4286-0.3539-0.4656 ( 1700 PWs) bands (ev): -28.4708 -28.4708 -11.3618 -11.3618 -10.3369 -10.3369 -10.1276 -10.1276 -7.5521 -7.5521 1.5413 1.5413 2.4731 2.4731 3.0002 3.0002 4.4171 4.4171 10.0656 10.0656 10.2411 10.2411 11.5737 11.5737 12.3181 12.3181 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4286-0.3539-0.2739 ( 1710 PWs) bands (ev): -28.4687 -28.4687 -11.3683 -11.3683 -10.3470 -10.3470 -10.1168 -10.1168 -7.5689 -7.5689 1.7717 1.7717 2.4565 2.4565 2.9749 2.9749 4.1891 4.1891 8.3570 8.3570 11.2271 11.2271 11.7126 11.7126 12.3918 12.3918 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4286-0.3539-0.0822 ( 1716 PWs) bands (ev): -28.4674 -28.4674 -11.3528 -11.3528 -10.3175 -10.3175 -10.1158 -10.1158 -7.6994 -7.6994 2.0341 2.0341 2.5544 2.5544 3.2698 3.2698 4.0013 4.0013 7.2058 7.2058 11.2046 11.2046 12.0154 12.0154 12.4893 12.4893 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4286-0.2094 0.2191 ( 1715 PWs) bands (ev): -28.4712 -28.4712 -11.3626 -11.3626 -10.3464 -10.3464 -10.0890 -10.0890 -7.5445 -7.5445 1.5376 1.5376 2.5710 2.5710 3.0301 3.0301 4.2098 4.2098 8.5715 8.5715 10.8653 10.8653 11.5765 11.5765 11.9759 11.9759 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4286-0.2094 0.4108 ( 1713 PWs) bands (ev): -28.4712 -28.4712 -11.3776 -11.3776 -10.3673 -10.3673 -10.0896 -10.0896 -7.4721 -7.4721 1.3921 1.3921 2.4570 2.4570 2.9364 2.9364 4.3509 4.3509 9.8553 9.8553 10.9639 10.9639 11.0893 11.0893 12.0506 12.0506 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4286-0.2094 0.6025 ( 1709 PWs) bands (ev): -28.4713 -28.4713 -11.3552 -11.3552 -10.3278 -10.3278 -10.1230 -10.1230 -7.5721 -7.5721 1.3973 1.3973 2.6408 2.6408 3.0168 3.0168 4.5197 4.5197 9.9693 9.9693 10.2692 10.2692 11.0814 11.0814 12.3242 12.3242 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4286-0.2094 0.7942 ( 1709 PWs) bands (ev): -28.4713 -28.4713 -11.3412 -11.3412 -10.2917 -10.2917 -10.1510 -10.1510 -7.6365 -7.6365 1.4107 1.4107 2.7932 2.7932 3.0620 3.0620 4.5824 4.5824 9.7972 9.7972 10.1060 10.1060 10.7875 10.7875 11.7622 11.7622 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4286-0.2094-0.5477 ( 1710 PWs) bands (ev): -28.4712 -28.4712 -11.3636 -11.3636 -10.3443 -10.3443 -10.1105 -10.1105 -7.5342 -7.5342 1.3892 1.3892 2.5608 2.5608 2.9889 2.9889 4.4760 4.4760 10.0297 10.0297 10.4487 10.4487 11.2641 11.2641 12.2355 12.2356 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4286-0.2094-0.3560 ( 1717 PWs) bands (ev): -28.4711 -28.4711 -11.3775 -11.3775 -10.3673 -10.3673 -10.0862 -10.0862 -7.4740 -7.4740 1.4157 1.4157 2.4686 2.4686 2.9357 2.9357 4.3031 4.3031 9.5358 9.5358 10.8683 10.8683 11.2958 11.2958 12.0479 12.0479 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4286-0.2094-0.1643 ( 1715 PWs) bands (ev): -28.4712 -28.4712 -11.3539 -11.3539 -10.3329 -10.3329 -10.0937 -10.0937 -7.5850 -7.5850 1.5953 1.5953 2.6095 2.6095 3.1066 3.1066 4.1857 4.1857 8.2577 8.2577 10.8711 10.8711 11.5923 11.5923 11.9452 11.9452 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4286-0.2094 0.0274 ( 1720 PWs) bands (ev): -28.4712 -28.4712 -11.3391 -11.3391 -10.3071 -10.3071 -10.1049 -10.1049 -7.6530 -7.6530 1.6864 1.6864 2.6567 2.6567 3.2638 3.2638 4.1569 4.1569 7.8344 7.8344 10.8678 10.8678 11.5450 11.5450 11.6707 11.6707 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 5.4875 ev ! total energy = -95.04226239 Ry Harris-Foulkes estimate = -95.04226239 Ry estimated scf accuracy < 2.2E-09 Ry The total energy is the sum of the following terms: one-electron contribution = -19.87995302 Ry hartree contribution = 16.56517934 Ry xc contribution = -27.57827941 Ry ewald contribution = -64.14920930 Ry smearing contrib. (-TS) = 0.00000000 Ry convergence has been achieved in 8 iterations Writing output data file SrC2.save init_run : 1.80s CPU 2.04s WALL ( 1 calls) electrons : 49.19s CPU 55.63s WALL ( 1 calls) Called by init_run: wfcinit : 1.66s CPU 1.79s WALL ( 1 calls) potinit : 0.02s CPU 0.02s WALL ( 1 calls) Called by electrons: c_bands : 42.61s CPU 48.38s WALL ( 8 calls) sum_band : 6.31s CPU 6.46s WALL ( 8 calls) v_of_rho : 0.04s CPU 0.03s WALL ( 9 calls) v_h : 0.01s CPU 0.00s WALL ( 9 calls) v_xc : 0.03s CPU 0.03s WALL ( 9 calls) newd : 0.22s CPU 0.22s WALL ( 9 calls) mix_rho : 0.02s CPU 0.02s WALL ( 8 calls) Called by c_bands: init_us_2 : 0.12s CPU 0.14s WALL ( 3196 calls) cegterg : 41.38s CPU 42.44s WALL ( 1504 calls) Called by sum_band: sum_band:bec : 1.68s CPU 1.70s WALL ( 1504 calls) addusdens : 0.13s CPU 0.13s WALL ( 8 calls) Called by *egterg: h_psi : 23.60s CPU 24.23s WALL ( 6745 calls) s_psi : 0.77s CPU 0.76s WALL ( 6745 calls) g_psi : 0.04s CPU 0.05s WALL ( 5053 calls) cdiaghg : 15.74s CPU 16.02s WALL ( 6557 calls) cegterg:over : 0.90s CPU 1.00s WALL ( 5053 calls) cegterg:upda : 0.72s CPU 0.78s WALL ( 5053 calls) cegterg:last : 0.27s CPU 0.30s WALL ( 1504 calls) cdiaghg:chol : 0.82s CPU 0.84s WALL ( 6557 calls) cdiaghg:inve : 0.20s CPU 0.19s WALL ( 6557 calls) cdiaghg:para : 1.20s CPU 1.14s WALL ( 13114 calls) Called by h_psi: h_psi:vloc : 21.62s CPU 22.27s WALL ( 6745 calls) h_psi:vnl : 1.95s CPU 1.94s WALL ( 6745 calls) add_vuspsi : 1.00s CPU 0.99s WALL ( 6745 calls) General routines calbec : 1.20s CPU 1.19s WALL ( 8249 calls) fft : 0.08s CPU 0.07s WALL ( 263 calls) ffts : 0.00s CPU 0.01s WALL ( 68 calls) fftw : 23.50s CPU 24.17s WALL ( 533796 calls) interpolate : 0.02s CPU 0.02s WALL ( 68 calls) Parallel routines fft_scatter : 12.39s CPU 12.65s WALL ( 534127 calls) PWSCF : 0m55.23s CPU 1m20.55s WALL This run was terminated on: 16:24:57 5Jan2017 =------------------------------------------------------------------------------= JOB DONE. =------------------------------------------------------------------------------=